fmcs-1.0/000755 000770 000024 00000000000 11762245635 012534 5ustar00dalkestaff000000 000000 fmcs-1.0/benchmark/000755 000770 000024 00000000000 11762245635 014466 5ustar00dalkestaff000000 000000 fmcs-1.0/CHANGELOG000644 000770 000024 00000006414 11762245441 013746 0ustar00dalkestaff000000 000000 Version 1.0 2012-06-02 ====================== 1.0 is out! Version 1.0b4 2012-05-24 ======================== Generate a semi-canonical SMARTS instead of a full SMARTS because the canonicalization time, used to improve SMARTS match caching, was noticible slower than doing the SMARTS matches in the first place. Bug fix for --output-format fragment-sdf Included more sample data sets. Version 1.0b3 2012-05-15 ======================== New command-line options: Specify the output file (default: stdout) --output Specify the output format. (default: smarts) --output-format {smarts,fragment-smiles,fragment-sdf,complete-sdf} Write all of the SMILES or SDF records to --output instead of only the first match --output-all Various options for how to save information to an SD tag: --save-atom-class-tag TAG --save-atom-indicies-tag TAG --save-smiles-tag TAG --save-smarts-tag TAG Removed "--atom-compare ignore-aromaticity" because it violated transitivity, which made the MCS order dependent if there were more than two molecules. Added isotope comparison, which can be used to implement user-specified atom classes, especially given SMILES input. Added support for a user-defined atom class field using an SD tag. The atom classes are a space separated list of integers. Improved README documentation. Fixed bug in the SMARTS generation of bond closure values >= 10 Version 1.0b2 2012-05-11 ======================== Support atom-compare=elements. This is used as the basis for user-defined atom matching. Support user-defined atom matching via the --atom-class-tag. This specifies the SD tag whose value is a whitespace separated list of atom classes, one value per atom. The values must be integers in the range 1 - 10,000. Atoms match if and only if they are members of the same class. Support for outputing (sub)structures and not just the SMARTS. The SD outputs also let you add the MCS SMARTS, MCS counts, and fragment SMILES to tags of your choice. Version 1.0b1 2012-04-27 ======================== New --complete-rings-only option which requires that if a bond was in a ring in the original structure then it must also be in a ring in the MCS. Enabling this also enables --ring-matches-ring-only. Individual --atom-compare and --bond-compare options, with the original --compare option available as a handy shortcut. Changed some of the names. Use the --verbose option twice to also send progress details to stdout. Fixed a bug in the new pruning algorithm. It didn't include the list of excluded bonds in the search for the number of remaining atoms and bonds available for seed growth. The fixed version gives the same answers, but in about 30% faster time. Various optimizations, code cleanups, documentation improvements, minor fixes, and other tweaks. Version 0.95 2012-04-20 ======================= Improved the pruning algorithm to reduce search space if it can be shown that the number of remaining atoms/bonds for seed growth can never be better than the current best structure. Search times improved by about 25-30%. Fixed a bug in the maximize atoms comparison. Added --timeout support which actually works. Micro-optimization speedups of about 2%. Version 0.9 2012-04-13 ======================= Initial release to client fmcs-1.0/COPYING000644 000770 000024 00000002732 11754344113 013563 0ustar00dalkestaff000000 000000 Unless otherwise noted, all files in this directory and all subdirectories are distributed under 'BSD 2-Clause License' given below: Copyright (c) 2012 Andrew Dalke Scientific AB Andrew Dalke All rights reserved. Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met: * Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer. * Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. fmcs-1.0/fmcs000755 000770 000024 00000000230 11754344113 013375 0ustar00dalkestaff000000 000000 #!/usr/bin/env python import sys from rdkit import Chem # Please install RDKit, available from http://rdkit.org/ import fmcs fmcs.main(sys.argv[1:]) fmcs-1.0/fmcs.py000755 000770 000024 00000324723 11762244220 014041 0ustar00dalkestaff000000 000000 #!/usr/bin/env python # This work was funded by Roche and generously donated to the free # and open source cheminformatics community. ## Copyright (c) 2012 Andrew Dalke Scientific AB ## Andrew Dalke ## ## All rights reserved. ## ## Redistribution and use in source and binary forms, with or without ## modification, are permitted provided that the following conditions are ## met: ## ## * Redistributions of source code must retain the above copyright ## notice, this list of conditions and the following disclaimer. ## ## * Redistributions in binary form must reproduce the above copyright ## notice, this list of conditions and the following disclaimer in ## the documentation and/or other materials provided with the ## distribution. ## ## THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS ## "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT ## LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR ## A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT ## HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, ## SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT ## LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, ## DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY ## THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT ## (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE ## OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. """FMCS - Find Maximum Common Substructure This software finds the maximum common substructure of a set of structures and reports it as a SMARTS strings. This implements what I think is a new algorithm for the MCS problem. The core description is: best_substructure = None pick one structure as the query, and other as the targets for each substructure in the query graph: convert it to a SMARTS string based on the desired match properties if the SMARTS pattern exists in all of the targets: then this is a common substructure keep track of the maximum such common structure, The SMARTS string depends on the desired match properties. For example, if ring atoms are only allowed to match ring atoms then an aliphatic ring carbon in the query is converted to the SMARTS "[C;R]", and the double-bond ring bond converted to "=;@" while the respectice chain-only version are "[C;!R]" and "=;!@". The algorithm I outlined earlier will usually take a long time. There are several ways to speed it up. == Bond elimination == As the first step, remove bonds which obviously cannot be part of the MCS. This requires atom and bond type information, which I store as SMARTS patterns. A bond can only be in the MCS if its canonical bond type is present in all of the structures. A bond type is string made of the SMARTS for one atom, the SMARTS for the bond, and the SMARTS for the other atom. The canonical bond type is the lexographically smaller of the two possible bond types for a bond. The atom and bond SMARTS depend on the type comparison used. The "ring-matches-ring-only" option adds an "@" or "!@" to the bond SMARTS, so that the canonical bondtype for "C-C" becomes [#6]-@[#6] or [#6]-!@[#6] if the bond is in a ring or not in a ring, and if atoms are compared by element and bonds are compared by bondtype. (This option does not add "R" or "!R" to the atom SMARTS because there should be a single bond in the MCS of c1ccccc1O and CO.) The result of all of this atom and bond typing is a "TypedMolecule" for each input structure. I then find which canonical bondtypes are present in all of the structures. I convert each TypedMolecule into a FragmentedTypedMolecule which has the same atom information but only those bonds whose bondtypes are in all of the structures. This can break a structure into multiple, disconnected fragments, hence the name. (BTW, I would like to use the fragmented molecules as the targets because I think the SMARTS match would go faster, but the RDKit SMARTS matcher doesn't like them. I think it's because the new molecule hasn't been sanitized and the underlying data structure the ring information doesn't exist. Instead, I use the input structures for the SMARTS match.) == Use the structure with the smallest largest fragment as the query == == and sort the targets by the smallest largest fragment == I pick one of the FragmentedTypedMolecule instances as the source of substructure enumeration. Which one? My heuristic is to use the one with the smallest largest fragment. Hopefully it produces the least number of subgraphs, but that's also related to the number of rings, so a large linear graph will product fewer subgraphs than a small fused ring system. I don't know how to quantify that. For each of the fragmented structures, I find the number of atoms in the fragment with the most atoms, and I find the number of bonds in the fragment with the most bonds. These might not be the same fragment. I sort the input structures by the number of bonds in the largest fragment, with ties broken first on the number of atoms, and then on the input order. The smallest such structure is the query structure, and the remaining are the targets. == Use a breadth-first search and a priority queue to == == enumerate the fragment subgraphs == I extract each of the fragments from the FragmentedTypedMolecule into a TypedFragment, which I use to make an EnumerationMolecule. An enumeration molecule contains a pair of directed edges for each atom, which simplifies the enumeration algorithm. The enumeration algorithm is based around growing a seed. A seed contains the current subgraph atoms and bonds as well as an exclusion set of bonds which cannot be used for future grown. The initial seed is the first bond in the fragment, which may potentially grow to use the entire fragment. The second seed is the second bond in the fragment, which is excluded from using the first bond in future growth. The third seed starts from the third bond, which may not use the first or second bonds during growth, and so on. A seed can grow along bonds connected to an atom in the seed but which aren't already in the seed and aren't in the set of excluded bonds for the seed. If there are no such bonds then subgraph enumeration ends for this fragment. Given N bonds there are 2**N-1 possible ways to grow, which is just the powerset of the available bonds, excluding the no-growth case. This breadth-first growth takes into account all possibilties of using the available N bonds so all of those bonds are added to the exclusion set of the newly expanded subgraphs. For performance reasons, the bonds used for growth are separated into 'internal' bonds, which connect two atoms already in the subgraph, and 'external' bonds, which lead outwards to an atom not already in the subgraph. Each seed growth can add from 0 to N new atoms and bonds. The goal is to maximize the subgraph size so the seeds are stored in a priority queue, ranked so the seed with the most bonds is processed first. This turns the enumeration into something more like a depth-first search. == Prune seeds which aren't found in all of the structures == At each stage of seed growth I check that the new seed exists in all of the original structures. (Well, all except the one which I enumerate over in the first place; by definition that one will match.) If it doesn't match then there's no reason to include this seed or any larger seeds made from it. The check is easy; I turn the subgraph into its corresponding SMARTS string and use RDKit's normal SMARTS matcher to test for a match. There are three ways to generate a SMARTS string: 1) arbitrary, 2) canonical, 3) hybrid. I have not tested #1. During most of the development I assumed that SMARTS matches across a few hundred structures would be slow, so that the best solution is to generate a *canonical* SMARTS and cache the match information. Well, it turns out that my canonical SMARTS match code takes up most of the FMCS run-time. If I drop the canonicalization step then the code averages about 5-10% faster. This isn't the same as #1 - I still do the initial atom assignment based on its neighborhood, which is like a circular fingerprint of size 2 and *usually* gives a consistent SMARTS pattern, which I can then cache. However, there are times when the non-canonical SMARTS code is slower. Obviously one is if there are a lot of structures, and another if is there is a lot of symmetry. I'm still working on characterizing this. == Maximize atoms? or bonds? == The above algorithm enumerates all subgraphs of the query and identifies those subgraphs which are common to all input structures. It's trivial then to keep track of the current "best" subgraph, which can defined as having the subgraph with the most atoms, or the most bonds. Both of those options are implemented. It would not be hard to keep track of all other subgraphs which are the same size. == --complete-ring-only implementation == The "complete ring only" option is implemented by first enabling the "ring-matches-ring-only" option, as otherwise it doesn't make sense. Second, in order to be a "best" subgraph, all bonds in the subgraph which are ring bonds in the original molecule must also be in a ring in the subgraph. This is handled as a post-processing step. (Note: some possible optimizations, like removing ring bonds from structure fragments which are not in a ring, are not yet implemented.) == Prune seeds which have no potential for growing large enough == Given a seed, its set of edges available for growth, and the set of excluded bonds, figure out the maximum possible growth for the seed. If this maximum possible is less than the current best subgraph then prune. This requires a graph search, currently done in Python, which is a bit expensive. To speed things up, I precompute some edge information. That is, if I know that a given bond is a chain bond (not in a ring) then I can calculate the maximum number of atoms and bonds for seed growth along that bond, in either direction. However, precomputation doesn't take into account the excluded bonds, so after a while the predicted value is too high. Again, I'm still working on characterizing this, and an implementation in C++ would have different tradeoffs. """ __version__ = "1.0" __version_info = (1, 0, 0) import sys try: from rdkit import Chem except ImportError: sys.stderr.write("Please install RDKit from http://www.rdkit.org/\n") raise import argparse import copy import itertools import re import weakref from heapq import heappush, heappop, heapify from itertools import chain, combinations, product import collections from collections import defaultdict import time ### A place to set global options # (Is this really useful?) class Default(object): timeout = None timeout_string = "none" maximize = "bonds" atom_compare = "elements" bond_compare = "bondtypes" match_valences = False ring_matches_ring_only = False complete_rings_only = False ####### Atom type and bond type information ##### # Lookup up the atomic symbol given its atomic number _get_symbol = Chem.GetPeriodicTable().GetElementSymbol # Lookup table to get the SMARTS for an atom given its element # This uses the '#' notation for atoms which may be aromatic. # Eg, '#6' for carbon, instead of 'C,c'. # Use the standard element symbol for atoms which can't be aromatic. class AtomSmartsNoAromaticity(dict): def __missing__(self, eleno): value = _get_symbol(eleno) self[eleno] = value return value _atom_smarts_no_aromaticity = AtomSmartsNoAromaticity() # Initialize to the ones which need special treatment # RDKit supports b, c, n, o, p, s, se, and te. # Daylight and OpenSMILES don't 'te' but do support 'as' # For better portability, I use the '#' notation for all of them. for eleno in (5, 6, 7, 8, 15, 16, 33, 34, 52): _atom_smarts_no_aromaticity[eleno] = "#" + str(eleno) assert _atom_smarts_no_aromaticity[6] == "#6" assert _atom_smarts_no_aromaticity[2] == "He" # Match any atom def atom_typer_any(atoms): return ["*"] * len(atoms) # Match atom by atomic element; usually by symbol def atom_typer_elements(atoms): return [_atom_smarts_no_aromaticity[atom.GetAtomicNum()] for atom in atoms] # Match atom by isotope number. This depends on the RDKit version if hasattr(Chem.Atom, "GetIsotope"): def atom_typer_isotopes(atoms): return ["%d*" % atom.GetIsotope() for atom in atoms] else: # Before mid-2012, RDKit only supported atomic mass, not isotope. # [12*] matches atoms whose mass is 12.000 +/- 0.5/1000 # This generally works, excepting elements which have no # Tc, Pm, Po, At, Rn, Fr, Ra, Ac, Np, Pu, Am, Cm, # Bk, Cf, Es, Fm, Md, No, Lr # natural abundance; [98Tc] is the same as [Tc], etc. # This leads to problems because I don't have a way to # define the SMARTS for "no defined isotope." In SMILES/SMARTS # that's supposed to be through isotope 0. # The best I can do is force the non-integer masses to 0 and # use isotope 0 to match them. That's clumsy, but it gives # the expected result. def atom_typer_isotopes(atoms): atom_smarts_types = [] for atom in atoms: mass = atom.GetMass() int_mass = int(round(mass * 1000)) if int_mass % 1000 == 0: # This is close enough that RDKit's match will work atom_smarts = "%d*" % (int_mass//1000) else: # Probably in natural abundance. In any case, # there's no SMARTS for this pattern, so force # everything to 0. atom.SetMass(0.0) # XX warning; in-place modification of the input! atom_smarts = "0*" atom_smarts_types.append(atom_smarts) return atom_smarts_types # Match any bond def bond_typer_any(bonds): return ["~"] * len(bonds) # Match bonds based on bond type, including aromaticity def bond_typer_bondtypes(bonds): # Aromaticity matches are important bond_smarts_types = [] for bond in bonds: bond_term = bond.GetSmarts() if not bond_term: # The SMILES "", means "single or aromatic" as SMARTS. # Figure out which one. if bond.GetIsAromatic(): bond_term = ':' else: bond_term = '-' bond_smarts_types.append(bond_term) return bond_smarts_types atom_typers = { "any": atom_typer_any, "elements": atom_typer_elements, "isotopes": atom_typer_isotopes, } bond_typers = { "any": bond_typer_any, "bondtypes": bond_typer_bondtypes, } default_atom_typer = atom_typers[Default.atom_compare] default_bond_typer = bond_typers[Default.bond_compare] ####### Support code for handling user-defined atom classes # User-defined atom classes are handled in a round-about fashion. The # fmcs code doesn't know atom classes, but it can handle isotopes. # It's easy to label the atom isotopes and do an "isotopes" atom # comparison. The hard part is if you want to get the match # information back using the original structure data, without the # tweaked isotopes. # My solution uses "save_isotopes" and "save_atom_classes" to store # the old isotope information and the atom class assignments (both # ordered by atom position), associated with the molecule. # Use "restore_isotopes()" to restore the molecule's isotope values # from the saved values. Ise "get_selected_atom_classes" to get the # atom classes used by specified atom indices. if hasattr(Chem.Atom, "GetIsotope"): def get_isotopes(mol): return [atom.GetIsotope() for atom in mol.GetAtoms()] def set_isotopes(mol, isotopes): if mol.GetNumAtoms() != len(isotopes): raise ValueError("Mismatch between the number of atoms and the number of isotopes") for atom, isotope in zip(mol.GetAtoms(), isotopes): atom.SetIsotope(isotope) else: # Backards compatibility. Before mid-2012, RDKit only supported atomic mass, not isotope. def get_isotopes(mol): return [atom.GetMass() for atom in mol.GetAtoms()] def set_isotopes(mol, isotopes): if mol.GetNumAtoms() != len(isotopes): raise ValueError("Mismatch between the number of atoms and the number of isotopes") for atom, isotope in zip(mol.GetAtoms(), isotopes): atom.SetMass(isotope) _isotope_dict = weakref.WeakKeyDictionary() _atom_class_dict = weakref.WeakKeyDictionary() def save_isotopes(mol, isotopes): _isotope_dict[mol] = isotopes def save_atom_classes(mol, atom_classes): _atom_class_dict[mol] = atom_classes def get_selected_atom_classes(mol, atom_indices): atom_classes = _atom_class_dict.get(mol, None) if atom_classes is None: return None return [atom_classes[index] for index in atom_indices] def restore_isotopes(mol): try: isotopes = _isotope_dict[mol] except KeyError: raise ValueError("no isotopes to restore") set_isotopes(mol, isotopes) def assign_isotopes_from_class_tag(mol, atom_class_tag): try: atom_classes = mol.GetProp(atom_class_tag) except KeyError: raise ValueError("Missing atom class tag %r" % (atom_class_tag,)) fields = atom_classes.split() if len(fields) != mol.GetNumAtoms(): raise ValueError("Mismatch between the number of atoms (#%d) and the number of atom classes (%d)" % ( mol.GetNumAtoms(), len(fields))) new_isotopes = [] for field in fields: if not field.isdigit(): raise ValueError("Atom class %r from tag %r must be a number" % (field, atom_class_tag)) isotope = int(field) if not (1 <= isotope <= 10000): raise ValueError("Atom class %r from tag %r must be in the range 1 to 10000" % (field, atom_class_tag)) new_isotopes.append(isotope) save_isotopes(mol, get_isotopes(mol)) save_atom_classes(mol, new_isotopes) set_isotopes(mol, new_isotopes) ### Different ways of storing atom/bond information about the input structures ### # A TypedMolecule contains the input molecule, unmodified, along with # atom type, and bond type information; both as SMARTS fragments. The # "canonical_bondtypes" uniquely charactizes a bond; two bonds will # match if and only if their canonical bondtypes match. (Meaning: # bonds must be of equivalent type, and must go between atoms of # equivalent types.) class TypedMolecule(object): def __init__(self, rdmol, rdmol_atoms, rdmol_bonds, atom_smarts_types, bond_smarts_types, canonical_bondtypes): self.rdmol = rdmol # These exist as a performance hack. It's faster to store the # atoms and bond as a Python list than to do GetAtoms() and # GetBonds() again. The stage 2 TypedMolecule does not use # these. self.rdmol_atoms = rdmol_atoms self.rdmol_bonds = rdmol_bonds # List of SMARTS to use for each atom and bond self.atom_smarts_types = atom_smarts_types self.bond_smarts_types = bond_smarts_types # List of canonical bondtype strings self.canonical_bondtypes = canonical_bondtypes # Question: Do I also want the original_rdmol_indices? With # the normal SMARTS I can always do the substructure match # again to find the indices, but perhaps this will be needed # when atom class patterns are fully implemented. # Start with a set of TypedMolecules. Find the canonical_bondtypes # which only exist in all them, then fragment each TypedMolecule to # produce a FragmentedTypedMolecule containing the same atom # information but containing only bonds with those # canonical_bondtypes. class FragmentedTypedMolecule(object): def __init__(self, rdmol, rdmol_atoms, orig_atoms, orig_bonds, atom_smarts_types, bond_smarts_types, canonical_bondtypes): self.rdmol = rdmol self.rdmol_atoms = rdmol_atoms self.orig_atoms = orig_atoms self.orig_bonds = orig_bonds # List of SMARTS to use for each atom and bond self.atom_smarts_types = atom_smarts_types self.bond_smarts_types = bond_smarts_types # List of canonical bondtype strings self.canonical_bondtypes = canonical_bondtypes # A FragmentedTypedMolecule can contain multiple fragments. Once I've # picked the FragmentedTypedMolecule to use for enumeration, I extract # each of the fragments as the basis for an EnumerationMolecule. class TypedFragment(object): def __init__(self, rdmol, orig_atoms, orig_bonds, atom_smarts_types, bond_smarts_types, canonical_bondtypes): self.rdmol = rdmol self.orig_atoms = orig_atoms self.orig_bonds = orig_bonds self.atom_smarts_types = atom_smarts_types self.bond_smarts_types = bond_smarts_types self.canonical_bondtypes = canonical_bondtypes # The two possible bond types are # atom1_smarts + bond smarts + atom2_smarts # atom2_smarts + bond smarts + atom1_smarts # The canonical bond type is the lexically smaller of these two. def get_canonical_bondtypes(rdmol, bonds, atom_smarts_types, bond_smarts_types): canonical_bondtypes = [] for bond, bond_smarts in zip(bonds, bond_smarts_types): atom1_smarts = atom_smarts_types[bond.GetBeginAtomIdx()] atom2_smarts = atom_smarts_types[bond.GetEndAtomIdx()] if atom1_smarts > atom2_smarts: atom1_smarts, atom2_smarts = atom2_smarts, atom1_smarts canonical_bondtypes.append("[%s]%s[%s]" % (atom1_smarts, bond_smarts, atom2_smarts)) return canonical_bondtypes # Create a TypedMolecule using the element-based typing scheme # TODO: refactor this. It doesn't seem right to pass boolean flags. def get_typed_molecule(rdmol, atom_typer, bond_typer, match_valences = Default.match_valences, ring_matches_ring_only = Default.ring_matches_ring_only): atoms = list(rdmol.GetAtoms()) atom_smarts_types = atom_typer(atoms) # Get the valence information, if requested if match_valences: new_atom_smarts_types = [] for (atom, atom_smarts_type) in zip(atoms, atom_smarts_types): valence = atom.GetImplicitValence() + atom.GetExplicitValence() valence_str = "v%d" % valence if "," in atom_smarts_type: atom_smarts_type += ";" + valence_str else: atom_smarts_type += valence_str new_atom_smarts_types.append(atom_smarts_type) atom_smarts_types = new_atom_smarts_types # Store and reuse the bond information because I use it twice. # In a performance test, the times went from 2.0 to 1.4 seconds by doing this. bonds = list(rdmol.GetBonds()) bond_smarts_types = bond_typer(bonds) if ring_matches_ring_only: new_bond_smarts_types = [] for bond, bond_smarts in zip(bonds, bond_smarts_types): if bond.IsInRing(): if bond_smarts == ":": # No need to do anything; it has to be in a ring pass else: if "," in bond_smarts: bond_smarts += ";@" else: bond_smarts += "@" else: if "," in bond_smarts: bond_smarts += ";!@" else: bond_smarts += "!@" new_bond_smarts_types.append(bond_smarts) bond_smarts_types = new_bond_smarts_types canonical_bondtypes = get_canonical_bondtypes(rdmol, bonds, atom_smarts_types, bond_smarts_types) return TypedMolecule(rdmol, atoms, bonds, atom_smarts_types, bond_smarts_types, canonical_bondtypes) # Create a TypedMolecule using the user-defined atom classes (Not implemented!) def get_specified_types(rdmol, atom_types, ring_matches_ring_only): raise NotImplementedError("not tested!") # Make a copy because I will do some destructive edits rdmol = copy.copy(rdmol) atom_smarts_types = [] atoms = list(mol.GetAtoms()) for atom, atom_type in zip(atoms, atom_types): atom.SetAtomicNum(0) atom.SetMass(atom_type) atom_term = "%d*" % (atom_type,) if ring_matches_ring_only: if atom.IsInRing(): atom_term += "R" else: atom_term += "!R" atom_smarts_types.append('[' + atom_term + ']') bonds = list(rdmol.GetBonds()) bond_smarts_types = get_bond_smarts_types(mol, bonds, ring_matches_ring_only) canonical_bondtypes = get_canonical_bondtypes(mol, bonds, atom_smarts_types, bond_smarts_types) return TypedMolecule(mol, atoms, bonds, atom_smarts_types, bond_smarts_types, canonical_bondtypes) def convert_input_to_typed_molecules(mols, atom_typer, bond_typer, match_valences, ring_matches_ring_only): typed_mols = [] for molno, rdmol in enumerate(mols): typed_mol = get_typed_molecule(rdmol, atom_typer, bond_typer, match_valences=match_valences, ring_matches_ring_only=ring_matches_ring_only) typed_mols.append(typed_mol) return typed_mols def _check_atom_classes(molno, num_atoms, atom_classes): if num_atoms != len(atom_classes): raise ValueError("mols[%d]: len(atom_classes) must be the same as the number of atoms" % (molno,)) for atom_class in atom_classes: if not isinstance(atom_class, int): raise ValueError("mols[%d]: atom_class elements must be integers" % (molno,)) if not (1 <= atom_class < 1000): raise ValueError("mols[%d]: atom_class elements must be in the range 1 <= value < 1000" % (molno,)) ############################################# # This section deals with finding the canonical bondtype counts and # making new TypedMolecule instances where the atoms contain only the # bond types which are in all of the structures. # In the future I would like to keep track of the bond types which are # in the current subgraph. If any subgraph bond type count is ever # larger than the maximum counts computed across the whole set, then # prune. But so far I don't have a test set which drives the need for # that. # Return a dictionary mapping iterator item to occurence count def get_counts(it): d = defaultdict(int) for item in it: d[item] += 1 return dict(d) # Merge two count dictionaries, returning the smallest count for any # entry which is in both. def intersect_counts(counts1, counts2): d = {} for k, v1 in counts1.iteritems(): if k in counts2: v = min(v1, counts2[k]) d[k] = v return d # Figure out which canonical bonds SMARTS occur in every molecule def get_canonical_bondtype_counts(typed_mols): # Get all of the canonical bond counts in the first molecule bondtype_counts = get_counts(typed_mols[0].canonical_bondtypes) # Iteratively intersect it with the other typed molecules for typed_mol in typed_mols[1:]: new_counts = get_counts(typed_mol.canonical_bondtypes) bondtype_counts = intersect_counts(bondtype_counts, new_counts) return bondtype_counts # If I know which bondtypes exist in all of the structures, I can # remove all bonds which aren't in all structures. RDKit's Molecule # class doesn't let me edit in-place, so I end up making a new one # which doesn't have unsupported bond types. def remove_unknown_bondtypes(typed_mol, supported_canonical_bondtypes): emol = Chem.EditableMol(Chem.Mol()) # Copy all of the atoms, even those which don't have any bonds. for atom in typed_mol.rdmol_atoms: emol.AddAtom(atom) # Copy over all the bonds with a supported bond type. # Make sure to update the bond SMARTS and canonical bondtype lists. orig_bonds = [] new_bond_smarts_types = [] new_canonical_bondtypes = [] for bond, bond_smarts, canonical_bondtype in zip(typed_mol.rdmol_bonds, typed_mol.bond_smarts_types, typed_mol.canonical_bondtypes): if canonical_bondtype in supported_canonical_bondtypes: orig_bonds.append(bond) new_bond_smarts_types.append(bond_smarts) new_canonical_bondtypes.append(canonical_bondtype) emol.AddBond(bond.GetBeginAtomIdx(), bond.GetEndAtomIdx(), bond.GetBondType()) new_mol = emol.GetMol() return FragmentedTypedMolecule(new_mol, list(new_mol.GetAtoms()), typed_mol.rdmol_atoms, orig_bonds, typed_mol.atom_smarts_types, new_bond_smarts_types, new_canonical_bondtypes) # The molecule at this point has been (potentially) fragmented by # removing bonds with unsupported bond types. The MCS cannot contain # more atoms than the fragment of a given molecule with the most # atoms, and the same for bonds. Find those upper limits. Note that # the fragment with the most atoms is not necessarily the one with the # most bonds. def find_upper_fragment_size_limits(rdmol, atoms): max_num_atoms = max_twice_num_bonds = 0 for atom_indices in Chem.GetMolFrags(rdmol): num_atoms = len(atom_indices) if num_atoms > max_num_atoms: max_num_atoms = num_atoms # Every bond is connected to two atoms, so this is the # simplest way to count the number of bonds in the fragment. twice_num_bonds = 0 for atom_index in atom_indices: # XXX Why is there no 'atom.GetNumBonds()'? twice_num_bonds += sum(1 for bond in atoms[atom_index].GetBonds()) if twice_num_bonds > max_twice_num_bonds: max_twice_num_bonds = twice_num_bonds return max_num_atoms, max_twice_num_bonds // 2 ####### Convert the selected TypedMolecule into an EnumerationMolecule # I convert one of the typed fragment molecules (specifically, the one # with the smallest largest fragment score) into a list of # EnumerationMolecule instances. Each fragment from the typed molecule # gets turned into an EnumerationMolecule. # An EnumerationMolecule contains the data I need to enumerate all of # its subgraphs. # An EnumerationMolecule contains a list of 'Atom's and list of 'Bond's. # Atom and Bond indices are offsets into those respective lists. # An Atom has a list of "bond_indices", which are offsets into the bonds. # A Bond has a 2-element list of "atom_indices", which are offsets into the atoms. EnumerationMolecule = collections.namedtuple("Molecule", "rdmol atoms bonds directed_edges") Atom = collections.namedtuple("Atom", "real_atom atom_smarts bond_indices is_in_ring") Bond = collections.namedtuple("Bond", "real_bond bond_smarts canonical_bondtype atom_indices is_in_ring") # A Bond is linked to by two 'DirectedEdge's; one for each direction. # The DirectedEdge.bond_index references the actual RDKit bond instance. # 'end_atom_index' is the index of the destination atom of the directed edge # This is used in a 'directed_edges' dictionary so that # [edge.end_atom_index for edge in directed_edges[atom_index]] # is the list of all atom indices connected to 'atom_index' DirectedEdge = collections.namedtuple("DirectedEdge", "bond_index end_atom_index") # A Subgraph is a list of atom and bond indices in an EnumerationMolecule Subgraph = collections.namedtuple("Subgraph", "atom_indices bond_indices") def get_typed_fragment(typed_mol, atom_indices): rdmol = typed_mol.rdmol rdmol_atoms = typed_mol.rdmol_atoms # I need to make a new RDKit Molecule containing only the fragment. # XXX Why is that? Do I use the molecule for more than the number of atoms and bonds? # Copy over the atoms emol = Chem.EditableMol(Chem.Mol()) atom_smarts_types = [] atom_map = {} for i, atom_index in enumerate(atom_indices): atom = rdmol_atoms[atom_index] emol.AddAtom(atom) atom_smarts_types.append(typed_mol.atom_smarts_types[atom_index]) atom_map[atom_index] = i # Copy over the bonds. orig_bonds = [] bond_smarts_types = [] new_canonical_bondtypes = [] for bond, orig_bond, bond_smarts, canonical_bondtype in zip( rdmol.GetBonds(), typed_mol.orig_bonds, typed_mol.bond_smarts_types, typed_mol.canonical_bondtypes): begin_atom_idx = bond.GetBeginAtomIdx() end_atom_idx = bond.GetEndAtomIdx() count = (begin_atom_idx in atom_map) + (end_atom_idx in atom_map) # Double check that I have a proper fragment if count == 2: bond_smarts_types.append(bond_smarts) new_canonical_bondtypes.append(canonical_bondtype) emol.AddBond(atom_map[begin_atom_idx], atom_map[end_atom_idx], bond.GetBondType()) orig_bonds.append(orig_bond) elif count == 1: raise AssertionError("connected/disconnected atoms?") return TypedFragment(emol.GetMol(), [typed_mol.orig_atoms[atom_index] for atom_index in atom_indices], orig_bonds, atom_smarts_types, bond_smarts_types, new_canonical_bondtypes) def fragmented_mol_to_enumeration_mols(typed_mol, min_num_atoms=2): if min_num_atoms < 2: raise ValueError("min_num_atoms must be at least 2") fragments = [] for atom_indices in Chem.GetMolFrags(typed_mol.rdmol): # No need to even look at fragments which are too small. if len(atom_indices) < min_num_atoms: continue # Convert a fragment from the TypedMolecule into a new # TypedMolecule containing only that fragment. # You might think I could merge 'get_typed_fragment()' with # the code to generate the EnumerationMolecule. You're # probably right. This code reflects history. My original code # didn't break the typed molecule down to its fragments. typed_fragment = get_typed_fragment(typed_mol, atom_indices) rdmol = typed_fragment.rdmol atoms = [] for atom, orig_atom, atom_smarts_type in zip(rdmol.GetAtoms(), typed_fragment.orig_atoms, typed_fragment.atom_smarts_types): bond_indices = [bond.GetIdx() for bond in atom.GetBonds()] #assert atom.GetSymbol() == orig_atom.GetSymbol() atom_smarts = '[' + atom_smarts_type + ']' atoms.append(Atom(atom, atom_smarts, bond_indices, orig_atom.IsInRing())) directed_edges = collections.defaultdict(list) bonds = [] for bond_index, (bond, orig_bond, bond_smarts, canonical_bondtype) in enumerate( zip(rdmol.GetBonds(), typed_fragment.orig_bonds, typed_fragment.bond_smarts_types, typed_fragment.canonical_bondtypes)): atom_indices = [bond.GetBeginAtomIdx(), bond.GetEndAtomIdx()] bonds.append(Bond(bond, bond_smarts, canonical_bondtype, atom_indices, orig_bond.IsInRing())) directed_edges[atom_indices[0]].append(DirectedEdge(bond_index, atom_indices[1])) directed_edges[atom_indices[1]].append(DirectedEdge(bond_index, atom_indices[0])) fragment = EnumerationMolecule(rdmol, atoms, bonds, dict(directed_edges)) fragments.append(fragment) # Optimistically try the largest fragments first fragments.sort(key = lambda fragment: len(fragment.atoms), reverse=True) return fragments ####### Canonical SMARTS generation using Weininger, Weininger, and Weininger's CANGEN # CANGEN "combines two separate algorithms, CANON and GENES. The # first stage, CANON, labels a molecualr structure with canonical # labels. ... Each atom is given a numerical label on the basis of its # topology. In the second stage, GENES generates the unique SMILES # ... . [It] selects the starting atom and makes branching decisions # by referring to the canonical labels as needed." # CANON is based on the fundamental theorem of arithmetic, that is, # the unique prime factorization theorem. Which means I need about as # many primes as I have atoms. # I could have a fixed list of a few thousand primes but I don't like # having a fixed upper limit to my molecule size. I modified the code # Georg Schoelly posted at http://stackoverflow.com/a/568618/64618 . # This is one of many ways to generate an infinite sequence of primes. def gen_primes(): d = defaultdict(list) q = 2 while 1: if q not in d: yield q d[q*q].append(q) else: for p in d[q]: d[p+q].append(p) del d[q] q += 1 _prime_stream = gen_primes() # Code later on uses _primes[n] and if that fails, calls _get_nth_prime(n) _primes = [] def _get_nth_prime(n): # Keep appending new primes from the stream until I have enough. current_size = len(_primes) while current_size <= n: _primes.append(next(_prime_stream)) current_size += 1 return _primes[n] # Prime it with more values then will likely occur _get_nth_prime(1000) ### # The CANON algorithm is documented as: # (1) Set atomic vector to initial invariants. Go to step 3. # (2) Set vector to product of primes corresponding to neighbors' ranks. # (3) Sort vector, maintaining stability over previous ranks. # (4) Rank atomic vector. # (5) If not invariants partitioning, go to step 2. # (6) On first pass, save partitioning as symmetry classes [fmcs doesn't need this] # (7) If highest rank is smaller than number of nodes, break ties, go to step 2 # (8) ... else done. # I track the atom information as a list of CangenNode instances. class CangenNode(object): # Using __slots__ improves get_initial_cangen_nodes performance by over 10% # and dropped my overall time (in one benchmark) from 0.75 to 0.73 seconds __slots__ = ["index", "atom_smarts", "value", "neighbors", "rank", "outgoing_edges"] def __init__(self, index, atom_smarts): self.index = index self.atom_smarts = atom_smarts # Used to generate the SMARTS output self.value = 0 self.neighbors = [] self.rank = 0 self.outgoing_edges = [] # The outgoing edge information is used to generate the SMARTS output # The index numbers are offsets in the subgraph, not in the original molecule OutgoingEdge = collections.namedtuple("OutgoingEdge", "from_atom_index bond_index bond_smarts other_node_idx other_node") # Convert a Subgraph of a given EnumerationMolecule into a list of # CangenNodes. This contains the more specialized information I need # for canonicalization and for SMARTS generation. def get_initial_cangen_nodes(subgraph, enumeration_mol, atom_assignment, do_initial_assignment=True): # The subgraph contains a set of atom and bond indices in the enumeration_mol. # The CangenNode corresponds to an atom in the subgraph, plus relations # to other atoms in the subgraph. # I need to convert from offsets in molecule space to offset in subgraph space. # Map from enumeration mol atom indices to subgraph/CangenNode list indices atom_map = {} cangen_nodes = [] atoms = enumeration_mol.atoms canonical_labels = [] for i, atom_index in enumerate(subgraph.atom_indices): atom_map[atom_index] = i cangen_nodes.append(CangenNode(i, atoms[atom_index].atom_smarts)) canonical_labels.append([]) # Build the neighbor and directed edge lists for bond_index in subgraph.bond_indices: bond = enumeration_mol.bonds[bond_index] from_atom_index, to_atom_index = bond.atom_indices from_subgraph_atom_index = atom_map[from_atom_index] to_subgraph_atom_index = atom_map[to_atom_index] from_node = cangen_nodes[from_subgraph_atom_index] to_node = cangen_nodes[to_subgraph_atom_index] from_node.neighbors.append(to_node) to_node.neighbors.append(from_node) canonical_bondtype = bond.canonical_bondtype canonical_labels[from_subgraph_atom_index].append(canonical_bondtype) canonical_labels[to_subgraph_atom_index].append(canonical_bondtype) from_node.outgoing_edges.append( OutgoingEdge(from_subgraph_atom_index, bond_index, bond.bond_smarts, to_subgraph_atom_index, to_node)) to_node.outgoing_edges.append( OutgoingEdge(to_subgraph_atom_index, bond_index, bond.bond_smarts, from_subgraph_atom_index, from_node)) if do_initial_assignment: # Do the initial graph invariant assignment. (Step 1 of the CANON algorithm) # These are consistent only inside of the given 'atom_assignment' lookup. for atom_index, node, canonical_label in zip(subgraph.atom_indices, cangen_nodes, canonical_labels): # The initial invariant is the sorted canonical bond labels # plus the atom smarts, separated by newline characters. # # This is equivalent to a circular fingerprint of width 2, and # gives more unique information than the Weininger method. canonical_label.sort() canonical_label.append(atoms[atom_index].atom_smarts) label = "\n".join(canonical_label) # The downside of using a string is that I need to turn it # into a number which is consistent across all of the SMARTS I # generate as part of the MCS search. Use a lookup table for # that which creates a new number of the label wasn't seen # before, or uses the old one if it was. node.value = atom_assignment[label] return cangen_nodes # Rank a sorted list (by value) of CangenNodes def rerank(cangen_nodes): rank = 0 # Note: Initial rank is 1, in line with the Weininger paper prev_value = -1 for node in cangen_nodes: if node.value != prev_value: rank += 1 prev_value = node.value node.rank = rank # Given a start/end range in the CangenNodes, sorted by value, # find the start/end for subranges with identical values def find_duplicates(cangen_nodes, start, end): result = [] prev_value = -1 count = 0 for index in xrange(start, end): node = cangen_nodes[index] if node.value == prev_value: count += 1 else: if count > 1: # New subrange containing duplicates result.append( (start, index) ) count = 1 prev_value = node.value start = index if count > 1: # Last elements were duplicates result.append( (start, end) ) return result #@profile def canon(cangen_nodes): # Precondition: node.value is set to the initial invariant # (1) Set atomic vector to initial invariants (assumed on input) # Do the initial ranking cangen_nodes.sort(key = lambda node: node.value) rerank(cangen_nodes) # Keep refining the sort order until it's unambiguous master_sort_order = cangen_nodes[:] # Find the start/end range for each stretch of duplicates duplicates = find_duplicates(cangen_nodes, 0, len(cangen_nodes)) PRIMES = _primes # micro-optimization; make this a local name lookup while duplicates: # (2) Set vector to product of primes corresponding to neighbor's ranks for node in cangen_nodes: try: node.value = PRIMES[node.rank] except IndexError: node.value = _get_nth_prime(node.rank) for node in cangen_nodes: # Apply the fundamental theorem of arithmetic; compute the # product of the neighbors' primes p = 1 for neighbor in node.neighbors: p *= neighbor.value node.value = p # (3) Sort vector, maintaining stability over previous ranks # (I maintain stability by refining ranges in the # master_sort_order based on the new ranking) cangen_nodes.sort(key = lambda node: node.value) # (4) rank atomic vector rerank(cangen_nodes) # See if any of the duplicates have been resolved. new_duplicates = [] unchanged = True # This is buggy? Need to check the entire state XXX for (start, end) in duplicates: # Special case when there's only two elements to store. # This optimization sped up cangen by about 8% because I # don't go through the sort machinery if start+2 == end: node1, node2 = master_sort_order[start], master_sort_order[end-1] if node1.value > node2.value: master_sort_order[start] = node2 master_sort_order[end-1] = node1 else: subset = master_sort_order[start:end] subset.sort(key = lambda node: node.value) master_sort_order[start:end] = subset subset_duplicates = find_duplicates(master_sort_order, start, end) new_duplicates.extend(subset_duplicates) if unchanged: # Have we distinguished any of the duplicates? if not (len(subset_duplicates) == 1 and subset_duplicates[0] == (start, end)): unchanged = False # (8) ... else done # Yippee! No duplicates left. Everything has a unique value. if not new_duplicates: break # (5) If not invariant partitioning, go to step 2 if not unchanged: duplicates = new_duplicates continue duplicates = new_duplicates # (6) On first pass, save partitioning as symmetry classes pass # I don't need this information # (7) If highest rank is smaller than number of nodes, break ties, go to step 2 # I follow the Weininger algorithm and use 2*rank or 2*rank-1. # This requires that the first rank is 1, not 0. for node in cangen_nodes: node.value = node.rank * 2 # The choice of tie is arbitrary. Weininger breaks the first tie. # I break the last tie because it's faster in Python to delete # from the end than the beginning. start, end = duplicates[-1] cangen_nodes[start].value -= 1 if end == start+2: # There were only two nodes with the same value. Now there # are none. Remove information about that duplicate. del duplicates[-1] else: # The first N-1 values are still duplicates. duplicates[-1] = (start+1, end) rerank(cangen_nodes) # Restore to the original order (ordered by subgraph atom index) # because the bond information used during SMARTS generation # references atoms by that order. cangen_nodes.sort(key=lambda node: node.index) def get_closure_label(bond_smarts, closure): if closure < 10: return bond_smarts + str(closure) else: return bond_smarts + "%%%02d" % closure # Precompute the initial closure heap. *Overall* performance went from 0.73 to 0.64 seconds! _available_closures = range(1, 101) heapify(_available_closures) # The Weininger paper calls this 'GENES'; I call it "generate_smiles." # I use a different algorithm than GENES. It's still use two # passes. The first pass identifies the closure bonds using a # depth-first search. The second pass builds the SMILES string. def generate_smarts(cangen_nodes): start_index = 0 best_rank = cangen_nodes[0].rank for i, node in enumerate(cangen_nodes): if node.rank < best_rank: best_rank = node.rank start_index = i node.outgoing_edges.sort(key=lambda edge: edge.other_node.rank) visited_atoms = [0] * len(cangen_nodes) closure_bonds = set() ## First, find the closure bonds using a DFS stack = [] atom_idx = start_index stack.extend(reversed(cangen_nodes[atom_idx].outgoing_edges)) visited_atoms[atom_idx] = True while stack: edge = stack.pop() if visited_atoms[edge.other_node_idx]: closure_bonds.add(edge.bond_index) else: visited_atoms[edge.other_node_idx] = 1 for next_edge in reversed(cangen_nodes[edge.other_node_idx].outgoing_edges): if next_edge.other_node_idx == edge.from_atom_index: # Don't worry about going back along the same route continue stack.append(next_edge) available_closures = _available_closures[:] unclosed_closures = {} # I've identified the closure bonds. # Use a stack machine to traverse the graph and build the SMARTS. # The instruction contains one of 4 instructions, with associated data # 0: add the atom's SMARTS and put its connections on the machine # 1: add the bond's SMARTS and put the other atom on the machine # 3: add a ')' to the SMARTS # 4: add a '(' and the bond SMARTS smiles_terms = [] stack = [(0, (start_index, -1))] while stack: action, data = stack.pop() if action == 0: # Add an atom. # The 'while 1:' emulates a goto for the special case # where the atom is connected to only one other atom. I # don't need to use the stack machinery for that case, and # can speed up this function by about 10%. while 1: # Look at the bonds starting from this atom num_neighbors = 0 atom_idx, prev_bond_idx = data smiles_terms.append(cangen_nodes[atom_idx].atom_smarts) outgoing_edges = cangen_nodes[atom_idx].outgoing_edges for outgoing_edge in outgoing_edges: bond_idx = outgoing_edge.bond_index # Is this a ring closure bond? if bond_idx in closure_bonds: # Have we already seen it before? if bond_idx not in unclosed_closures: # This is new. Add as a ring closure. closure = heappop(available_closures) smiles_terms.append(get_closure_label(outgoing_edge.bond_smarts, closure)) unclosed_closures[bond_idx] = closure else: closure = unclosed_closures[bond_idx] smiles_terms.append(get_closure_label(outgoing_edge.bond_smarts, closure)) heappush(available_closures, closure) del unclosed_closures[bond_idx] else: # This is a new outgoing bond. if bond_idx == prev_bond_idx: # Don't go backwards along the bond I just came in on continue if num_neighbors == 0: # This is the first bond. There's a good chance that # it's the only bond. data = (outgoing_edge.other_node_idx, bond_idx) bond_smarts = outgoing_edge.bond_smarts else: # There are multiple bonds. Can't shortcut. if num_neighbors == 1: # Capture the information for the first bond # This direction doesn't need the (branch) characters. stack.append((0, data)) stack.append((1, bond_smarts)) # Add information for this bond stack.append((3, None)) stack.append((0, (outgoing_edge.other_node_idx, bond_idx))) stack.append((4, outgoing_edge.bond_smarts)) num_neighbors += 1 if num_neighbors != 1: # If there's only one item then goto action==0 again. break smiles_terms.append(bond_smarts) elif action == 1: # Process a bond which does not need '()'s smiles_terms.append(data) # 'data' is bond_smarts continue elif action == 3: smiles_terms.append(')') elif action == 4: smiles_terms.append('(' + data) # 'data' is bond_smarts else: raise AssertionError return "".join(smiles_terms) # Full canonicalization is about 5% slower unless there are well over 100 structures # in the data set, which is not expected to be common. # Commented out the canon() step until there's a better solution (eg, adapt based # in the input size.) def make_canonical_smarts(subgraph, enumeration_mol, atom_assignment): cangen_nodes = get_initial_cangen_nodes(subgraph, enumeration_mol, atom_assignment, True) #canon(cangen_nodes) smarts = generate_smarts(cangen_nodes) return smarts ## def make_semicanonical_smarts(subgraph, enumeration_mol, atom_assignment): ## cangen_nodes = get_initial_cangen_nodes(subgraph, enumeration_mol, atom_assignment, True) ## # There's still some order because of the canonical bond typing, but it isn't perfect ## #canon(cangen_nodes) ## smarts = generate_smarts(cangen_nodes) ## return smarts def make_arbitrary_smarts(subgraph, enumeration_mol, atom_assignment): cangen_nodes = get_initial_cangen_nodes(subgraph, enumeration_mol, atom_assignment, False) # Use an arbitrary order for i, node in enumerate(cangen_nodes): node.value = i smarts = generate_smarts(cangen_nodes) return smarts ############## Subgraph enumeration ################## # A 'seed' is a subgraph containing a subset of the atoms and bonds in # the graph. The idea is to try all of the ways in which to grow the # seed to make a new seed which contains the original seed. # There are two ways to grow a seed: # - add a bond which is not in the seed but where both of its # atoms are in the seed # - add a bond which is not in the seed but where one of its # atoms is in the seed (and the other is not) # The algorithm takes the seed, and finds all of both categories of # bonds. If there are N total such bonds then there are 2**N-1 # possible new seeds which contain the original seed. This is simply # the powerset of the possible bonds, excepting the case with no # bonds. # Generate all 2**N-1 new seeds. Place the new seeds back in the # priority queue to check for additional growth. # I place the seeds in priority queue, sorted by score (typically the # number of atoms) to preferentially search larger structures first. A # simple stack or deque wouldn't work because the new seeds have # between 1 to N-1 new atoms and bonds. # Some useful preamble code # Taken from the Python documentation def powerset(iterable): "powerset([1,2,3]) --> () (1,) (2,) (3,) (1,2) (1,3) (2,3) (1,2,3)" s = list(iterable) return chain.from_iterable(combinations(s, r) for r in range(len(s)+1)) # Same as the above except the empty term is not returned def nonempty_powerset(iterable): "nonempty_powerset([1,2,3]) --> (1,) (2,) (3,) (1,2) (1,3) (2,3) (1,2,3)" s = list(iterable) it = chain.from_iterable(combinations(s, r) for r in range(len(s)+1)) it.next() return it # Call this to get a new unique function. Used to break ties in the # priority queue. tiebreaker = itertools.count().next ### The enumeration code # Given a set of atoms, find all of the ways to leave those atoms. # There are two possibilities: # 1) bonds; which connect two atoms which are already in 'atom_indices' # 2) directed edges; which go to atoms that aren't in 'atom_indices' # and which aren't already in visited_bond_indices. These are external # to the subgraph. # The return is a 2-element tuple containing: # (the list of bonds from (1), the list of directed edges from (2)) def find_extensions(atom_indices, visited_bond_indices, directed_edges): internal_bonds = set() external_edges = [] for atom_index in atom_indices: for directed_edge in directed_edges[atom_index]: # Skip outgoing edges which have already been evaluated if directed_edge.bond_index in visited_bond_indices: continue if directed_edge.end_atom_index in atom_indices: # case 1: This bond goes to another atom which is already in the subgraph. internal_bonds.add(directed_edge.bond_index) else: # case 2: This goes to a new (external) atom external_edges.append(directed_edge) # I don't think I need the list() return list(internal_bonds), external_edges # Given the 2-element tuple (internal_bonds, external_edges), # construct all of the ways to combine them to generate a new subgraph # from the old one. This is done via a powerset. # This generates a two-element tuple containing: # - the set of newly added atom indices (or None) # - the new subgraph def all_subgraph_extensions(enumeration_mol, subgraph, visited_bond_indices, internal_bonds, external_edges): #print "Subgraph", len(subgraph.atom_indices), len(subgraph.bond_indices), "X", enumeration_mol.rdmol.GetNumAtoms() #print "subgraph atoms", subgraph.atom_indices #print "subgraph bonds", subgraph.bond_indices #print "internal", internal_bonds, "external", external_edges # only internal bonds if not external_edges: #assert internal_bonds, "Must have at least one internal bond" it = nonempty_powerset(internal_bonds) for internal_bond in it: # Make the new subgraphs bond_indices = set(subgraph.bond_indices) bond_indices.update(internal_bond) yield None, Subgraph(subgraph.atom_indices, frozenset(bond_indices)), 0, 0 return # only external edges if not internal_bonds: it = nonempty_powerset(external_edges) exclude_bonds = set(chain(visited_bond_indices, (edge.bond_index for edge in external_edges))) for external_ext in it: new_atoms = frozenset(ext.end_atom_index for ext in external_ext) atom_indices = frozenset(chain(subgraph.atom_indices, new_atoms)) bond_indices = frozenset(chain(subgraph.bond_indices, (ext.bond_index for ext in external_ext))) num_possible_atoms, num_possible_bonds = find_extension_size( enumeration_mol, new_atoms, exclude_bonds, external_ext) #num_possible_atoms = len(enumeration_mol.atoms) - len(atom_indices) #num_possible_bonds = len(enumeration_mol.bonds) - len(bond_indices) yield new_atoms, Subgraph(atom_indices, bond_indices), num_possible_atoms, num_possible_bonds return # Both internal bonds and external edges internal_powerset = list(powerset(internal_bonds)) external_powerset = powerset(external_edges) exclude_bonds = set(chain(visited_bond_indices, (edge.bond_index for edge in external_edges))) for external_ext in external_powerset: if not external_ext: # No external extensions. Must have at least one internal bond. for internal_bond in internal_powerset[1:]: bond_indices = set(subgraph.bond_indices) bond_indices.update(internal_bond) yield None, Subgraph(subgraph.atom_indices, bond_indices), 0, 0 else: new_atoms = frozenset(ext.end_atom_index for ext in external_ext) atom_indices = frozenset(chain(subgraph.atom_indices, new_atoms)) # no_go_bond_indices = set(chain(visited_bond_indices, extern bond_indices = frozenset(chain(subgraph.bond_indices, (ext.bond_index for ext in external_ext))) num_possible_atoms, num_possible_bonds = find_extension_size( enumeration_mol, atom_indices, exclude_bonds, external_ext) #num_possible_atoms = len(enumeration_mol.atoms) - len(atom_indices) for internal_bond in internal_powerset: bond_indices2 = frozenset(chain(bond_indices, internal_bond)) #num_possible_bonds = len(enumeration_mol.bonds) - len(bond_indices2) yield new_atoms, Subgraph(atom_indices, bond_indices2), num_possible_atoms, num_possible_bonds def find_extension_size(enumeration_mol, known_atoms, exclude_bonds, directed_edges): num_remaining_atoms = num_remaining_bonds = 0 visited_atoms = set(known_atoms) visited_bonds = set(exclude_bonds) #print "start atoms", visited_atoms #print "start bonds", visited_bonds #print "Along", [directed_edge.bond_index for directed_edge in directed_edges] for directed_edge in directed_edges: #print "Take", directed_edge stack = [directed_edge.end_atom_index] # simple depth-first search search while stack: atom_index = stack.pop() for next_edge in enumeration_mol.directed_edges[atom_index]: #print "Visit", next_edge.bond_index, next_edge.end_atom_index bond_index = next_edge.bond_index if bond_index in visited_bonds: #print "Seen bond", bond_index continue num_remaining_bonds += 1 visited_bonds.add(bond_index) #print "New BOND!", bond_index, "count", num_remaining_bonds next_atom_index = next_edge.end_atom_index if next_atom_index in visited_atoms: #print "Seen atom" continue num_remaining_atoms += 1 #print "New atom!", next_atom_index, "count", num_remaining_atoms visited_atoms.add(next_atom_index) stack.append(next_atom_index) #print "==>", num_remaining_atoms, num_remaining_bonds return num_remaining_atoms, num_remaining_bonds # Check if a SMARTS is in all targets. # Uses a dictionary-style API, but please only use matcher[smarts] # Caches all previous results. class CachingTargetsMatcher(dict): def __init__(self, targets): self.targets = targets super(dict, self).__init__() def __missing__(self, smarts): pat = Chem.MolFromSmarts(smarts) if pat is None: raise AssertionError("Bad SMARTS: %r" % (smarts,)) for target in self.targets: if not MATCH(target, pat): # Does not match. No need to continue processing self[smarts] = False return False # TODO: should I move the mismatch structure forward # so that it's tested earlier next time? # Matches everything self[smarts] = True return True class VerboseCachingTargetsMatcher(object): def __init__(self, targets): self.targets = targets self.cache = {} self.num_lookups = self.num_cached_true = self.num_cached_false = 0 self.num_search_true = self.num_search_false = self.num_matches = 0 def __getitem__(self, smarts, missing=object()): self.num_lookups += 1 x = self.cache.get(smarts, missing) if x is not missing: if x: self.num_cached_true += 1 else: self.num_cached_false += 1 return x pat = Chem.MolFromSmarts(smarts) if pat is None: raise AssertionError("Bad SMARTS: %r" % (smarts,)) for i, target in enumerate(self.targets): if not MATCH(target, pat): # Does not match. No need to continue processing self.num_search_false += 1 self.num_matches += i+1 self.cache[smarts] = False N = len(self.targets) return False # TODO: should I move the mismatch structure forward # so that it's tested earlier next time? # Matches everything self.num_matches += i+1 self.num_search_true += 1 self.cache[smarts] = True return True def report(self): print >>sys.stderr, "%d tests of %d unique SMARTS, cache: %d True %d False, search: %d True %d False (%d substructure tests)" % (self.num_lookups, len(self.cache), self.num_cached_true, self.num_cached_false, self.num_search_true, self.num_search_false, self.num_matches) ##### Different maximization algorithms ###### def prune_maximize_bonds(subgraph, mol, num_remaining_atoms, num_remaining_bonds, best_sizes): # Quick check if this is a viable search direction num_atoms = len(subgraph.atom_indices) num_bonds = len(subgraph.bond_indices) best_num_atoms, best_num_bonds = best_sizes # Prune subgraphs which are too small can never become big enough diff_bonds = (num_bonds + num_remaining_bonds) - best_num_bonds if diff_bonds < 0: return True elif diff_bonds == 0: # Then we also maximize the number of atoms diff_atoms = (num_atoms + num_remaining_atoms) - best_num_atoms if diff_atoms <= 0: return True return False def prune_maximize_atoms(subgraph, mol, num_remaining_atoms, num_remaining_bonds, best_sizes): # Quick check if this is a viable search direction num_atoms = len(subgraph.atom_indices) num_bonds = len(subgraph.bond_indices) best_num_atoms, best_num_bonds = best_sizes # Prune subgraphs which are too small can never become big enough diff_atoms = (num_atoms + num_remaining_atoms) - best_num_atoms if diff_atoms < 0: return True elif diff_atoms == 0: diff_bonds = (num_bonds + num_remaining_bonds) - best_num_bonds if diff_bonds <= 0: return True else: #print "Could still have", diff_atoms #print num_atoms, num_remaining_atoms, best_num_atoms pass return False ##### Callback handlers for storing the "best" information #####x class _SingleBest(object): def __init__(self, timer, verbose): self.best_num_atoms = self.best_num_bonds = -1 self.best_smarts = None self.sizes = (-1, -1) self.timer = timer self.verbose = verbose def _new_best(self, num_atoms, num_bonds, smarts): self.best_num_atoms = num_atoms self.best_num_bonds = num_bonds self.best_smarts = smarts self.sizes = sizes = (num_atoms, num_bonds) self.timer.mark("new best") if self.verbose: dt = self.timer.mark_times["new best"] - self.timer.mark_times["start fmcs"] sys.stderr.write("Best after %.1fs: %d atoms %d bonds %s\n" % (dt, num_atoms, num_bonds, smarts)) return sizes def get_result(self, completed): return MCSResult(self.best_num_atoms, self.best_num_bonds, self.best_smarts, completed) class MCSResult(object): def __init__(self, num_atoms, num_bonds, smarts, completed): self.num_atoms = num_atoms self.num_bonds = num_bonds self.smarts = smarts self.completed = completed def __nonzero__(self): return self.smarts is not None class SingleBestAtoms(_SingleBest): def add_new_match(self, subgraph, mol, smarts): sizes = self.sizes # See if the subgraph match is better than the previous best num_subgraph_atoms = len(subgraph.atom_indices) if num_subgraph_atoms < sizes[0]: return sizes num_subgraph_bonds = len(subgraph.bond_indices) if num_subgraph_atoms == sizes[0]: if num_subgraph_bonds <= sizes[1]: return sizes return self._new_best(num_subgraph_atoms, num_subgraph_bonds, smarts) class SingleBestBonds(_SingleBest): def add_new_match(self, subgraph, mol, smarts): sizes = self.sizes # See if the subgraph match is better than the previous best num_subgraph_bonds = len(subgraph.bond_indices) if num_subgraph_bonds < sizes[1]: return sizes num_subgraph_atoms = len(subgraph.atom_indices) if num_subgraph_bonds == sizes[1] and num_subgraph_atoms <= sizes[0]: return sizes return self._new_best(num_subgraph_atoms, num_subgraph_bonds, smarts) ### Check if there are any ring atoms; used in --complete-rings-only # This is (yet) another depth-first graph search algorithm def check_complete_rings_only(smarts, subgraph, enumeration_mol): #print "check", smarts, len(subgraph.atom_indices), len(subgraph.bond_indices) atoms = enumeration_mol.atoms bonds = enumeration_mol.bonds # First, are any of bonds in the subgraph ring bonds in the original structure? ring_bonds = [] for bond_index in subgraph.bond_indices: bond = bonds[bond_index] if bond.is_in_ring: ring_bonds.append(bond_index) #print len(ring_bonds), "ring bonds" if not ring_bonds: # No need to check .. this is an acceptable structure return True if len(ring_bonds) <= 2: # No need to check .. there are no rings of size 2 return False # Otherwise there's more work. Need to ensure that # all ring atoms are still in a ring in the subgraph. confirmed_ring_bonds = set() subgraph_ring_bond_indices = set(ring_bonds) for bond_index in ring_bonds: #print "start with", bond_index, "in?", bond_index in confirmed_ring_bonds if bond_index in confirmed_ring_bonds: continue # Start a new search, starting from this bond from_atom_index, to_atom_index = bonds[bond_index].atom_indices # Map from atom index to depth in the bond stack atom_depth = {from_atom_index: 0, to_atom_index: 1} bond_stack = [bond_index] backtrack_stack = [] prev_bond_index = bond_index current_atom_index = to_atom_index while 1: # Dive downwards, ever downwards next_bond_index = next_atom_index = None this_is_a_ring = False for outgoing_edge in enumeration_mol.directed_edges[current_atom_index]: if outgoing_edge.bond_index == prev_bond_index: # Don't loop back continue if outgoing_edge.bond_index not in subgraph_ring_bond_indices: # Only advance along ring edges which are in the subgraph continue if outgoing_edge.end_atom_index in atom_depth: #print "We have a ring" # It's a ring! Mark everything as being in a ring confirmed_ring_bonds.update(bond_stack[atom_depth[outgoing_edge.end_atom_index]:]) confirmed_ring_bonds.add(outgoing_edge.bond_index) if len(confirmed_ring_bonds) == len(ring_bonds): #print "Success!" return True this_is_a_ring = True continue # New atom. Need to explore it. #print "we have a new bond", outgoing_edge.bond_index, "to atom", outgoing_edge.end_atom_index if next_bond_index is None: # This will be the immediate next bond to search in the DFS next_bond_index = outgoing_edge.bond_index next_atom_index = outgoing_edge.end_atom_index else: # Otherwise, backtrack and examine the other bonds backtrack_stack.append( (len(bond_stack), outgoing_edge.bond_index, outgoing_edge.end_atom_index) ) if next_bond_index is None: # Could not find a path to take. Might be because we looped back. if this_is_a_ring: #assert prev_bond_index in confirmed_ring_bonds, (prev_bond_index, confirmed_ring_bonds) # We did! That means we can backtrack while backtrack_stack: old_size, prev_bond_index, current_atom_index = backtrack_stack.pop() if bond_index not in confirmed_ring_bonds: # Need to explore this path. # Back up and start the search from here del bond_stack[old_size:] break else: # No more backtracking. We fail. Try next bond? # (If it had been sucessful then the # len(confirmed_ring_bonds) == len(ring_bonds) # would have return True) break else: # Didn't find a ring, nowhere to advance return False else: # Continue deeper bond_stack.append(next_bond_index) atom_depth[next_atom_index] = len(bond_stack) prev_bond_index = next_bond_index current_atom_index = next_atom_index # If we reached here then try the next bond #print "Try again" class SingleBestAtomsCompleteRingsOnly(_SingleBest): def add_new_match(self, subgraph, mol, smarts): sizes = self.sizes # See if the subgraph match is better than the previous best num_subgraph_atoms = len(subgraph.atom_indices) if num_subgraph_atoms < sizes[0]: return sizes num_subgraph_bonds = len(subgraph.bond_indices) if num_subgraph_atoms == sizes[0] and num_subgraph_bonds <= sizes[1]: return sizes if check_complete_rings_only(smarts, subgraph, mol): return self._new_best(num_subgraph_atoms, num_subgraph_bonds, smarts) return sizes class SingleBestBondsCompleteRingsOnly(_SingleBest): def add_new_match(self, subgraph, mol, smarts): sizes = self.sizes # See if the subgraph match is better than the previous best num_subgraph_bonds = len(subgraph.bond_indices) if num_subgraph_bonds < sizes[1]: return sizes num_subgraph_atoms = len(subgraph.atom_indices) if num_subgraph_bonds == sizes[1] and num_subgraph_atoms <= sizes[0]: return sizes if check_complete_rings_only(smarts, subgraph, mol): return self._new_best(num_subgraph_atoms, num_subgraph_bonds, smarts) return sizes _maximize_options = { ("atoms", False): (prune_maximize_atoms, SingleBestAtoms), ("atoms", True): (prune_maximize_atoms, SingleBestAtomsCompleteRingsOnly), ("bonds", False): (prune_maximize_bonds, SingleBestBonds), ("bonds", True): (prune_maximize_bonds, SingleBestBondsCompleteRingsOnly), } ###### The engine of the entire system. Enumerate subgraphs and see if they match. ##### def enumerate_subgraphs(enumeration_mols, prune, atom_assignment, matches_all_targets, hits, timeout, heappush, heappop): if timeout is None: end_time = None else: end_time = time.time() + timeout seeds = [] best_sizes = (0, 0) # Do a quick check for the not uncommon case where one of the input fragments # is the largest substructure or one off from the largest. for mol in enumeration_mols: atom_range = range(len(mol.atoms)) bond_set = set(range(len(mol.bonds))) subgraph = Subgraph(atom_range, bond_set) if not prune(subgraph, mol, 0, 0, best_sizes): # Micro-optimization: the largest fragment SMARTS doesn't # need to be canonicalized because there will only ever be # one match. It's also unlikely that the other largest # fragments need canonicalization. smarts = make_arbitrary_smarts(subgraph, mol, atom_assignment) if matches_all_targets[smarts]: best_sizes = hits.add_new_match(subgraph, mol, smarts) for mol in enumeration_mols: directed_edges = mol.directed_edges # Using 20001 random ChEMBL pairs, timeout=15.0 seconds # 1202.6s with original order # 1051.9s sorting by (bond.is_in_ring, bond_index) # 1009.7s sorting by (bond.is_in_ring + atom1.is_in_ring + atom2.is_in_ring) # 1055.2s sorting by (if bond.is_in_ring: 2; else: -(atom1.is_in_ring + atom2.is_in_ring)) # 1037.4s sorting by (atom1.is_in_ring + atom2.is_in_ring) sorted_bonds = list(enumerate(mol.bonds)) def get_bond_ring_score((bond_index, bond), atoms=mol.atoms): a1, a2 = bond.atom_indices return bond.is_in_ring + atoms[a1].is_in_ring + atoms[a2].is_in_ring sorted_bonds.sort(key = get_bond_ring_score) visited_bond_indices = set() num_remaining_atoms = len(mol.atoms)-2 num_remaining_bonds = len(mol.bonds) for bond_index, bond in sorted_bonds: #enumerate(mol.bonds): # #print "bond_index", bond_index, len(mol.bonds) visited_bond_indices.add(bond_index) num_remaining_bonds -= 1 subgraph = Subgraph(bond.atom_indices, frozenset([bond_index])) # I lie about the remaining atom/bond sizes here. if prune(subgraph, mol, num_remaining_atoms, num_remaining_bonds, best_sizes): continue # bond.canonical_bondtype doesn't necessarily give the same # SMARTS as make_canonical_smarts, but that doesn't matter. # 1) I know it's canonical, 2) it's faster, and 3) there is # no place else which generates single-bond canonical SMARTS. #smarts = make_canonical_smarts(subgraph, mol, atom_assignment) smarts = bond.canonical_bondtype if matches_all_targets[smarts]: best_sizes = hits.add_new_match(subgraph, mol, smarts) else: raise AssertionError("This should never happen: %r" % (smarts,)) continue a1, a2 = bond.atom_indices outgoing_edges = [e for e in (directed_edges[a1] + directed_edges[a2]) if e.end_atom_index not in bond.atom_indices and e.bond_index not in visited_bond_indices] empty_internal = frozenset() if not outgoing_edges: pass else: # The priority is the number of bonds in the subgraph, ordered so # that the subgraph with the most bonds comes first. Since heapq # puts the smallest value first, I reverse the number. The initial # subgraphs have 1 bond, so the initial score is -1. heappush(seeds, (-1, tiebreaker(), subgraph, visited_bond_indices.copy(), empty_internal, outgoing_edges, mol, directed_edges)) # I made so many subtle mistakes where I used 'subgraph' instead # of 'new_subgraph' in the following section that I finally # decided to get rid of 'subgraph' and use 'old_subgraph' instead. del subgraph while seeds: if end_time: if time.time() >= end_time: return False #print "There are", len(seeds), "seeds", seeds[0][:2] score, _, old_subgraph, visited_bond_indices, internal_bonds, external_edges, mol, directed_edges = heappop(seeds) new_visited_bond_indices = visited_bond_indices.copy() new_visited_bond_indices.update(internal_bonds) ## for edge in external_edges: ## assert edge.bond_index not in new_visited_bond_indices new_visited_bond_indices.update(edge.bond_index for edge in external_edges) for new_atoms, new_subgraph, num_remaining_atoms, num_remaining_bonds in \ all_subgraph_extensions(mol, old_subgraph, visited_bond_indices, internal_bonds, external_edges): if prune(new_subgraph, mol, num_remaining_atoms, num_remaining_bonds, best_sizes): #print "PRUNE", make_canonical_smarts(new_subgraph, mol, atom_assignment) continue smarts = make_canonical_smarts(new_subgraph, mol, atom_assignment) if matches_all_targets[smarts]: #print "YES", smarts best_sizes = hits.add_new_match(new_subgraph, mol, smarts) else: #print "NO", smarts continue if not new_atoms: continue new_internal_bonds, new_external_edges = find_extensions( new_atoms, new_visited_bond_indices, directed_edges) if new_internal_bonds or new_external_edges: # Rank so the subgraph with the highest number of bonds comes first heappush(seeds, (-len(new_subgraph.bond_indices), tiebreaker(), new_subgraph, new_visited_bond_indices, new_internal_bonds, new_external_edges, mol, directed_edges)) return True # Assign a unique identifier to every unique key class Uniquer(dict): def __init__(self): self.counter = itertools.count().next def __missing__(self, key): self[key] = count = self.counter() return count # This is here only so I can see it in the profile statistics def MATCH(mol, pat): return mol.HasSubstructMatch(pat) class VerboseHeapOps(object): def __init__(self, trigger, verbose_delay): self.num_seeds_added = 0 self.num_seeds_processed = 0 self.verbose_delay = verbose_delay self._time_for_next_report = time.time() + verbose_delay self.trigger = trigger def heappush(self, seeds, item): self.num_seeds_added += 1 return heappush(seeds, item) def heappop(self, seeds): if time.time() >= self._time_for_next_report: self.trigger() self.report() self._time_for_next_report = time.time() + self.verbose_delay self.num_seeds_processed += 1 return heappop(seeds) def trigger_report(self): self.trigger() self.report() def report(self): print >>sys.stderr, " %d subgraphs enumerated, %d processed" % ( self.num_seeds_added, self.num_seeds_processed) def compute_mcs(enumeration_mols, targets, maximize = Default.maximize, complete_rings_only = Default.complete_rings_only, timeout = Default.timeout, timer = None, verbose=False, verbose_delay=1.0): assert timer is not None atom_assignment = Uniquer() if verbose: if verbose_delay < 0.0: raise ValueError("verbose_delay may not be negative") matches_all_targets = VerboseCachingTargetsMatcher(list(targets)) heapops = VerboseHeapOps(matches_all_targets.report, verbose_delay) push = heapops.heappush pop = heapops.heappop end_verbose = heapops.trigger_report else: matches_all_targets = CachingTargetsMatcher(list(targets)) push = heappush pop = heappop end_verbose = lambda: 1 try: prune, hits_class = _maximize_options[(maximize, bool(complete_rings_only))] except KeyError: raise ValueError("Unknown 'maximize' option %r" % (maximize,)) hits = hits_class(timer, verbose) success = enumerate_subgraphs(enumeration_mols, prune, atom_assignment, matches_all_targets, hits, timeout, push, pop) end_verbose() return hits.get_result(success) ########## Main driver for the MCS code class Timer(object): def __init__(self): self.mark_times = {} def mark(self, name): self.mark_times[name] = time.time() def _update_times(timer, times): if times is None: return for (dest, start, end) in ( ("fragment", "start fmcs", "end fragment"), ("select", "end fragment", "end select"), ("enumerate", "end select", "end fmcs"), ("best_found", "start fmcs", "new best"), ("mcs", "start fmcs", "end fmcs") ): try: diff = timer.mark_times[end] - timer.mark_times[start] except KeyError: diff = None times[dest] = diff def fmcs(mols, min_num_atoms=2, maximize = Default.maximize, atom_compare = Default.atom_compare, bond_compare = Default.bond_compare, match_valences = Default.match_valences, ring_matches_ring_only = False, complete_rings_only = False, timeout=Default.timeout, times=None, verbose=False, verbose_delay=1.0, ): timer = Timer() timer.mark("start fmcs") if min_num_atoms < 2: raise ValueError("min_num_atoms must be at least 2") if timeout is not None: if timeout <= 0.0: raise ValueError("timeout must be None or a positive value") if complete_rings_only: ring_matches_ring_only = True try: atom_typer = atom_typers[atom_compare] except KeyError: raise ValueError("Unknown atom_compare option %r" % (atom_compare,)) try: bond_typer = bond_typers[bond_compare] except KeyError: raise ValueError("Unknown bond_compare option %r" % (bond_compare,)) # Make copies of all of the molecules so I can edit without worrying about the original typed_mols = convert_input_to_typed_molecules(mols, atom_typer, bond_typer, match_valences = match_valences, ring_matches_ring_only = ring_matches_ring_only) bondtype_counts = get_canonical_bondtype_counts(typed_mols) fragmented_mols = [remove_unknown_bondtypes(typed_mol, bondtype_counts) for typed_mol in typed_mols] timer.mark("end fragment") sizes = [] max_num_atoms = fragmented_mols[0].rdmol.GetNumAtoms() max_num_bonds = fragmented_mols[0].rdmol.GetNumBonds() for tiebreaker, (typed_mol, fragmented_mol) in enumerate(zip(typed_mols, fragmented_mols)): num_atoms, num_bonds = find_upper_fragment_size_limits(fragmented_mol.rdmol, fragmented_mol.rdmol_atoms) if num_atoms < min_num_atoms: timer.mark("end select") timer.mark("end fmcs") _update_times(timer, times) return MCSResult(-1, -1, None, True) if num_atoms < max_num_atoms: max_num_atoms = num_atoms if num_bonds < max_num_bonds: max_num_bonds = num_bonds sizes.append( (num_bonds, num_atoms, tiebreaker, typed_mol, fragmented_mol) ) if sizes is None: # There was a short-cut exit because one of the molecules didn't have a large enough fragment timer.mark("end select") timer.mark("end fmcs") _update_times(timer, times) return MCSResult(-1, -1, None, True) assert min(size[1] for size in sizes) >= min_num_atoms # Sort so the molecule with the smallest largest fragment (by bonds) comes first. # Break ties with the smallest number of atoms. # Break secondary ties by position. sizes.sort() #print "Using", Chem.MolToSmiles(sizes[0][4].rdmol) timer.mark("end select") # Use the first as the query, the rest as the targets query_fragments = fragmented_mol_to_enumeration_mols(sizes[0][4], min_num_atoms) targets = [size[3].rdmol for size in sizes[1:]] timer.mark("start enumeration") mcs_result = compute_mcs(query_fragments, targets, maximize=maximize, complete_rings_only=complete_rings_only, timeout=timeout, timer=timer, verbose=verbose, verbose_delay=verbose_delay) timer.mark("end fmcs") _update_times(timer, times) return mcs_result ######### Helper functions to generate structure/fragment output given an MCS match # Given a Subgraph (with atom and bond indices) describing a # fragment, make a new molecule object with only that fragment def subgraph_to_fragment(mol, subgraph): emol = Chem.EditableMol(Chem.Mol()) atom_map = {} for atom_index in subgraph.atom_indices: emol.AddAtom(mol.GetAtomWithIdx(atom_index)) atom_map[atom_index] = len(atom_map) for bond_index in subgraph.bond_indices: bond = mol.GetBondWithIdx(bond_index) emol.AddBond(atom_map[bond.GetBeginAtomIdx()], atom_map[bond.GetEndAtomIdx()], bond.GetBondType()) return emol.GetMol() # Convert a subgraph into a SMILES def make_fragment_smiles(mcs, mol, subgraph, args=None): fragment = subgraph_to_fragment(mol, subgraph) new_smiles = Chem.MolToSmiles(fragment) return "%s %s\n" % (new_smiles, mol.GetProp("_Name")) def _copy_sd_tags(mol, fragment): fragment.SetProp("_Name", mol.GetProp("_Name")) # Copy the existing names over for name in mol.GetPropNames(): if name.startswith("_"): continue fragment.SetProp(name, mol.GetProp(name)) def _MolToSDBlock(mol): # Huh?! There's no way to get the entire SD record? mol_block = Chem.MolToMolBlock(mol, kekulize=False) tag_data = [] for name in mol.GetPropNames(): if name.startswith("_"): continue value = mol.GetProp(name) tag_data.append("> <" + name + ">\n") tag_data.append(value + "\n") tag_data.append("\n") tag_data.append("$$$$\n") return mol_block + "".join(tag_data) def _save_other_tags(mol, fragment, mcs, orig_mol, subgraph, args): if args.save_counts_tag is not None: if not mcs: line = "-1 -1 -1" elif mcs.num_atoms == 0: line = "0 0 0" else: line = "1 %d %d" % (mcs.num_atoms, mcs.num_bonds) mol.SetProp(args.save_counts_tag, line) if args.save_smiles_tag is not None: if mcs and mcs.num_atoms > 0: smiles = Chem.MolToSmiles(fragment) else: smiles = "-" mol.SetProp(args.save_smiles_tag, smiles) if args.save_smarts_tag is not None: if mcs and mcs.num_atoms > 0: smarts = mcs.smarts else: smarts = "-" mol.SetProp(args.save_smarts_tag, smarts) # Convert a subgraph into an SD file def make_fragment_sdf(mcs, mol, subgraph, args): fragment = subgraph_to_fragment(mol, subgraph) Chem.FastFindRings(fragment) _copy_sd_tags(mol, fragment) if args.save_atom_class_tag is not None: output_tag = args.save_atom_class_tag atom_classes = get_selected_atom_classes(mol, subgraph.atom_indices) if atom_classes is not None: fragment.SetProp(output_tag, " ".join(map(str, atom_classes))) _save_other_tags(fragment, fragment, mcs, mol, subgraph, args) return _MolToSDBlock(fragment) # def make_complete_sdf(mcs, mol, subgraph, args): fragment = copy.copy(mol) _copy_sd_tags(mol, fragment) if args.save_atom_indices_tag is not None: output_tag = args.save_atom_indices_tag s = " ".join(str(index) for index in subgraph.atom_indices) fragment.SetProp(output_tag, s) _save_other_tags(fragment, subgraph_to_fragment(mol, subgraph), mcs, mol, subgraph, args) return _MolToSDBlock(fragment) structure_format_functions = { "fragment-smiles": make_fragment_smiles, "fragment-sdf": make_fragment_sdf, "complete-sdf": make_complete_sdf, } def make_structure_format(format_name, mcs, mol, subgraph, args): try: func = structure_format_functions[format_name] except KeyError: raise ValueError("Unknown format %r" % (format_name,)) return func(mcs, mol, subgraph, args) def parse_num_atoms(s): num_atoms = int(s) if num_atoms < 2: raise argparse.ArgumentTypeError("must be at least 2, not %s" % s) return num_atoms def parse_timeout(s): if s == "none": return None timeout = float(s) if timeout < 0.0: raise argparse.ArgumentTypeError("Must be a non-negative value, not %r" % (s,)) return timeout class starting_from(object): def __init__(self, left): self.left = left def __contains__(self, value): return self.left <= value range_pat = re.compile(r"(\d+)-(\d*)") value_pat = re.compile("(\d+)") def parse_select(s): ranges = [] start = 0 while 1: m = range_pat.match(s, start) if m is not None: # Selected from 'left' to (and including) 'right' # Convert into xrange fields, starting from 0 left = int(m.group(1)) right = m.group(2) if not right: ranges.append(starting_from(left-1)) else: ranges.append( xrange(left-1, int(right)) ) else: # Selected a single value m = value_pat.match(s, start) if m is not None: val = int(m.group(1)) ranges.append( xrange(val-1, val) ) else: raise argparse.ArgumentTypeError("Unknown character at position %d of %r" %( start+1, s)) start = m.end() # Check if this is the end of string or a ',' t = s[start:start+1] if not t: break if t == ",": start += 1 continue raise argparse.ArgumentTypeError("Unknown character at position %d of %r" % ( start+1, s)) return ranges parser = argparse.ArgumentParser(description="Find the maximum common substructure of a set of structures", epilog = "For more details on these options, see https://bitbucket.org/dalke/fmcs/") parser.add_argument("filename", nargs=1, help="SDF or SMILES file") parser.add_argument("--maximize", choices=["atoms", "bonds"], default=Default.maximize, help="Maximize the number of 'atoms' or 'bonds' in the MCS. (Default: %s)" % (Default.maximize,)) parser.add_argument("--min-num-atoms", type=parse_num_atoms, default=2, metavar="INT", help="Minimimum number of atoms in the MCS (Default: 2)") compare_shortcuts = { "topology": ("any", "any"), "elements": ("elements", "any"), "types": ("elements", "bondtypes"), } class CompareAction(argparse.Action): def __call__(self, parser, namespace, value, option_string=None): atom_compare_name, bond_compare_name = compare_shortcuts[value] namespace.atom_compare = atom_compare_name namespace.bond_compare = bond_compare_name parser.add_argument("--compare", choices = ["topology", "elements", "types"], default=None, action=CompareAction, help= "Use 'topology' as a shorthand for '--atom-compare any --bond-compare any', " "'elements' is '--atom-compare elements --bond-compare any', " "and 'types' is '--atom-compare elements --bond-compare bondtypes' " "(Default: types)") parser.add_argument("--atom-compare", choices=["any", "elements", "isotopes"], default=None, help=( "Specify the atom comparison method. With 'any', every atom matches every " "other atom. With 'elements', atoms match only if they contain the same element. " "With 'isotopes', atoms match only if they have the same isotope number; element " "information is ignored so [5C] and [5P] are identical. This can be used to " "implement user-defined atom typing. " "(Default: elements)")) parser.add_argument("--bond-compare", choices=["any", "bondtypes"], default="bondtypes", help=( "Specify the bond comparison method. With 'any', every bond matches every " "other bond. With 'bondtypes', bonds are the same only if their bond types " "are the same. (Default: bondtypes)")) parser.add_argument("--atom-class-tag", metavar="TAG", help= "Use atom class assignments from the field 'TAG'. The tag data must contain a space " "separated list of integers in the range 1-10000, one for each atom. Atoms are " "identical if and only if their corresponding atom classes are the same. Note " "that '003' and '3' are treated as identical values. (Not used by default)") ## parser.add_argument("--match-valences", action="store_true", ## help= ## "Modify the atom comparison so that two atoms must also have the same total " ## "bond order in order to match.") parser.add_argument("--ring-matches-ring-only", action="store_true", help= "Modify the bond comparison so that ring bonds only match ring bonds and chain " "bonds only match chain bonds. (Ring atoms can still match non-ring atoms.) ") parser.add_argument("--complete-rings-only", action="store_true", help= "If a bond is a ring bond in the input structures and a bond is in the MCS " "then the bond must also be in a ring in the MCS. Selecting this option also " "enables --ring-matches-ring-only.") parser.add_argument("--select", type=parse_select, action="store", default="1-", help= "Select a subset of the input records to process. Example: 1-10,13,20,50- " "(Default: '1-', which selects all structures)") parser.add_argument("--timeout", type=parse_timeout, metavar="SECONDS", default=Default.timeout, help= "Report the best solution after running for at most 'timeout' seconds. " "Use 'none' for no timeout. (Default: %s)" % (Default.timeout_string,)) parser.add_argument("--output", "-o", metavar="FILENAME", help="Write the results to FILENAME (Default: use stdout)") parser.add_argument("--output-format", choices = ["smarts", "fragment-smiles", "fragment-sdf", "complete-sdf"], default="smarts", help= "'smarts' writes the SMARTS pattern including the atom and bond criteria. " "'fragment-smiles' writes a matching fragment as a SMILES string. " "'fragment-sdf' writes a matching fragment as a SD file; see --save-atom-class for " "details on how atom class information is saved. " "'complete-sdf' writes the entire SD file with the fragment information stored in " "the tag specified by --save-fragment-indices-tag. (Default: smarts)") parser.add_argument("--output-all", action="store_true", help= "By default the structure output formats only show an MCS for the first input structure. " "If this option is enabled then an MCS for all of the structures are shown.") parser.add_argument("--save-atom-class-tag", metavar="TAG", help= "If atom classes are specified (via --class-tag) and the output format is 'fragment-sdf' " "then save the substructure atom classes to the tag TAG, in fragment atom order. By " "default this is the value of --atom-class-tag.") parser.add_argument("--save-counts-tag", metavar="TAG", help= "Save the fragment count, atom count, and bond count to the specified SD tag as " "space separated integers, like '1 9 8'. (The fragment count will not be larger than " "1 until fmcs supports disconnected MCSes.)") parser.add_argument("--save-atom-indices-tag", metavar="TAG", help= "If atom classes are specified and the output format is 'complete-sdf' " "then save the MCS fragment atom indices to the tag TAG, in MCS order. " "(Default: mcs-atom-indices)") parser.add_argument("--save-smarts-tag", metavar="TAG", help= "Save the MCS SMARTS to the specified SD tag. Uses '-' if there is no MCS") parser.add_argument("--save-smiles-tag", metavar="TAG", help= "Save the fragment SMILES to the specified SD tag. Uses '-' if there is no MCS") parser.add_argument("--times", action="store_true", help="Print timing information to stderr") parser.add_argument("-v", "--verbose", action="count", dest="verbosity", help="Print progress statistics to stderr. Use twice for higher verbosity.") parser.add_argument("--version", action="version", version="%(prog)s " + __version__) # RDKit's match function only returns the atom indices of the match. # To get the bond indices, I need to go through the pattern molecule. def _get_match_bond_indices(pat, mol, match_atom_indices): bond_indices = [] for bond in pat.GetBonds(): mol_atom1 = match_atom_indices[bond.GetBeginAtomIdx()] mol_atom2 = match_atom_indices[bond.GetEndAtomIdx()] bond = mol.GetBondBetweenAtoms(mol_atom1, mol_atom2) assert bond is not None bond_indices.append(bond.GetIdx()) return bond_indices def main(args=None): args = parser.parse_args(args) filename = args.filename[0] fname = filename.lower() if fname.endswith(".smi"): try: reader = Chem.SmilesMolSupplier(filename, titleLine=False) except IOError: raise SystemExit("Unable to open SMILES file %r" % (filename,)) elif fname.endswith(".sdf"): try: reader = Chem.SDMolSupplier(filename) except IOError: raise SystemExit("Unable to open SD file %r" % (filename,)) elif fname.endswith(".gz"): raise SystemExit("gzip compressed files not yet supported") else: raise SystemExit("Only SMILES (.smi) and SDF (.sdf) files are supported") if args.min_num_atoms < 2: parser.error("--min-num-atoms must be at least 2") if args.atom_compare is None: if args.atom_class_tag is None: args.atom_compare = "elements" # Default atom comparison else: args.atom_compare = "isotopes" # Assing the atom classes to the isotope fields else: if args.atom_class_tag is not None: parser.error("Cannot specify both --atom-compare and --atom-class-tag fields") # RDKit uses special property names starting with "_" # It's dangerous to use some of them directly for name in ("atom_class_tag", "save_atom_class_tag", "save_counts_tag", "save_atom_indices_tag", "save_smarts_tag", "save_smiles_tag"): value = getattr(args, name) if value is not None: if value.startswith("_"): parser.error("--%s value may not start with a '_': %r" % (name.replace("_", "-"), value)) # Set up some defaults depending on the output format atom_class_tag = args.atom_class_tag if args.output_format == "fragment-sdf": if atom_class_tag is not None: if args.save_atom_class_tag is None: args.save_atom_class_tag = atom_class_tag if args.output_format == "complete-sdf": if (args.save_atom_indices_tag is None and args.save_counts_tag is None and args.save_smiles_tag is None and args.save_smarts_tag is None): parser.error("Using --output-format complete-sdf is useless without at least one " "of --save-atom-indices-tag, --save-smarts-tag, --save-smiles-tag, " "or --save-counts-tag") t1 = time.time() structures = [] if args.verbosity > 1: sys.stderr.write("Loading structures from %s ..." % (filename,)) for molno, mol in enumerate(reader): if not any(molno in range_ for range_ in args.select): continue if mol is None: print >>sys.stderr, "Skipping unreadable structure #%d" % (molno+1,) continue if atom_class_tag is not None: try: assign_isotopes_from_class_tag(mol, atom_class_tag) except ValueError, err: raise SystemExit("Structure #%d: %s" % (molno+1, err)) structures.append(mol) if args.verbosity > 1: if len(structures) % 100 == 0: sys.stderr.write("\rLoaded %d structures from %s ..." % (len(structures), filename)) sys.stderr.flush() # not needed; it's stderr. But I'm cautious. if args.verbosity > 1: sys.stderr.write("\r") times = {"load": time.time()-t1} if args.verbosity: print >>sys.stderr, "Loaded", len(structures), "structures from", filename, " " if len(structures) < 2: raise SystemExit("Input file %r must contain at least two structures" % (filename,)) mcs = fmcs(structures, min_num_atoms = args.min_num_atoms, maximize = args.maximize, atom_compare = args.atom_compare, bond_compare = args.bond_compare, #match_valences = args.match_valences, match_valences = False, # Do I really want to support this? ring_matches_ring_only = args.ring_matches_ring_only, complete_rings_only = args.complete_rings_only, timeout = args.timeout, times = times, verbose = args.verbosity > 1, verbose_delay = 1.0, ) msg_format = "Total time %(total).2f seconds: load %(load).2f fragment %(fragment).2f select %(select).2f enumerate %(enumerate).2f" times["total"] = times["mcs"] + times["load"] if mcs and mcs.completed: msg_format += " (MCS found after %(best_found).2f)" del mol if args.output: outfile = open(args.output, "w") else: outfile = sys.stdout if args.output_format == "smarts": if not mcs: outfile.write("No MCS found\n") else: if mcs.completed: status = "(complete search)" else: status = "(timed out)" outfile.write("%s %d atoms %d bonds %s\n" % ( mcs.smarts, mcs.num_atoms, mcs.num_bonds, status)) else: if mcs.smarts is None: # There is no MCS. Use something which can't match. pat = Chem.MolFromSmarts("[CN]") else: # Need to make a structure output pat = Chem.MolFromSmarts(mcs.smarts) for structure in structures: atom_indices = structure.GetSubstructMatch(pat) bond_indices = _get_match_bond_indices(pat, structure, atom_indices) subgraph = Subgraph(atom_indices, bond_indices) if atom_class_tag: restore_isotopes(structure) outfile.write(make_structure_format(args.output_format, mcs, structure, subgraph, args)) if not args.output_all: break if args.output: outfile.close() if args.times or args.verbosity: print >>sys.stderr, msg_format % times if __name__ == "__main__": main(sys.argv[1:]) fmcs-1.0/MANIFEST.in000644 000770 000024 00000001021 11754344113 014254 0ustar00dalkestaff000000 000000 recursive-include tests *.smi recursive-include tests *.sdf recursive-include tests test_*.py recursive-include sample_files *.sdf recursive-include sample_files *.smi recursive-include sample_files README include benchmark/README include benchmark/README.benchmarks include benchmark/mcsbench.py include benchmark/chembl13_knearest_2.smi include benchmark/chembl13_knearest_2.mcsb include benchmark/chembl13_knearest_2.fmcs.mcsb_out include COPYING include CHANGELOG include TODO include MANIFEST.in include tests/test_all fmcs-1.0/PKG-INFO000644 000770 000024 00000000441 11762245635 013630 0ustar00dalkestaff000000 000000 Metadata-Version: 1.0 Name: fmcs Version: 1.0 Summary: Find a maximum common substructure from a set of structures using RDKit Home-page: https://bitbucket.org/dalke/fmcs/ Author: Andrew Dalke Author-email: dalke@dalkescientific.com License: UNKNOWN Description: UNKNOWN Platform: UNKNOWN fmcs-1.0/README000644 000770 000024 00000075326 11762244235 013424 0ustar00dalkestaff000000 000000 FMCS 1.0 - Find Maximum Common Substructure Find the MCS of a group (or cluster) of chemical structures and report the result as a SMARTS string. It depends on RDKit cheminformatics toolkit. More specifically, the MCS found is a common edge subgraph, and not a common induced subgraph. Only connected MCSes are found; if you want support for disconnected subgraphs then feel free to fund me for it. The project page is https://bitbucket.org/dalke/fmcs/ . This work was funded by Roche and implemented by Andrew Dalke Scientific AB. The software copyright is held by Dalke Scientific and released to the public under the New/2-clause BSD license. See "COPYING" for details. ADVERTISING =========== I do custom software development for computational chemistry and biology. Contact me at dalke@dalkescientific.com if you want to advance fmcs development or need help in customizing it for your needs. You might also be interested in my chemfp toolkit, which is a set of cross-platform fingerprint generation tools and a high-performance similarity search engine. http://code.google.com/p/chem-fingerprints/ For details about my training courses for cheminformatics researchers who want to be more effective at the programming they need for their resarch, see http://dalkescientific.com/training/ . INSTALLATION ============ To install this package: sudo python setup.py install For details on how to use the Python 'setup.py' tool, see http://docs.python.org/install/index.html USAGE: ====== Here is the command-line usage using "fmcs --help" usage: fmcs [-h] [--maximize {atoms,bonds}] [--min-num-atoms INT] [--compare {topology,elements,types}] [--atom-compare {any,elements,isotopes}] [--bond-compare {any,bondtypes}] [--atom-class-tag TAG] [--ring-matches-ring-only] [--complete-rings-only] [--select SELECT] [--timeout SECONDS] [--output FILENAME] [--output-format {smarts,fragment-smiles,fragment-sdf,complete-sdf}] [--output-all] [--save-atom-class-tag TAG] [--save-counts-tag TAG] [--save-atom-indices-tag TAG] [--save-smarts-tag TAG] [--save-smiles-tag TAG] [--times] [-v] [--version] filename Find the maximum common substructure of a set of structures positional arguments: filename SDF or SMILES file optional arguments: -h, --help show this help message and exit --maximize {atoms,bonds} Maximize the number of 'atoms' or 'bonds' in the MCS. (Default: bonds) --min-num-atoms INT Minimimum number of atoms in the MCS (Default: 2) --compare {topology,elements,types} Use 'topology' as a shorthand for '--atom-compare any --bond-compare any', 'elements' is '--atom-compare elements --bond-compare any', and 'types' is '--atom- compare elements --bond-compare bondtypes' (Default: types) --atom-compare {any,elements,isotopes} Specify the atom comparison method. With 'any', every atom matches every other atom. With 'elements', atoms match only if they contain the same element. With 'isotopes', atoms match only if they have the same isotope number; element information is ignored so [5C] and [5P] are identical. This can be used to implement user-defined atom typing. (Default: elements) --bond-compare {any,bondtypes} Specify the bond comparison method. With 'any', every bond matches every other bond. With 'bondtypes', bonds are the same only if their bond types are the same. (Default: bondtypes) --atom-class-tag TAG Use atom class assignments from the field 'TAG'. The tag data must contain a space separated list of integers in the range 1-10000, one for each atom. Atoms are identical if and only if their corresponding atom classes are the same. Note that '003' and '3' are treated as identical values. (Not used by default) --ring-matches-ring-only Modify the bond comparison so that ring bonds only match ring bonds and chain bonds only match chain bonds. (Ring atoms can still match non-ring atoms.) --complete-rings-only If a bond is a ring bond in the input structures and a bond is in the MCS then the bond must also be in a ring in the MCS. Selecting this option also enables --ring-matches-ring-only. --select SELECT Select a subset of the input records to process. Example: 1-10,13,20,50- (Default: '1-', which selects all structures) --timeout SECONDS Report the best solution after running for at most 'timeout' seconds. Use 'none' for no timeout. (Default: none) --output FILENAME, -o FILENAME Write the results to FILENAME (Default: use stdout) --output-format {smarts,fragment-smiles,fragment-sdf,complete-sdf} 'smarts' writes the SMARTS pattern including the atom and bond criteria. 'fragment-smiles' writes a matching fragment as a SMILES string. 'fragment-sdf' writes a matching fragment as a SD file; see --save-atom-class for details on how atom class information is saved. 'complete-sdf' writes the entire SD file with the fragment information stored in the tag specified by --save-fragment-indices-tag. (Default: smarts) --output-all By default the structure output formats only show an MCS for the first input structure. If this option is enabled then an MCS for all of the structures are shown. --save-atom-class-tag TAG If atom classes are specified (via --class-tag) and the output format is 'fragment-sdf' then save the substructure atom classes to the tag TAG, in fragment atom order. By default this is the value of --atom- class-tag. --save-counts-tag TAG Save the fragment count, atom count, and bond count to the specified SD tag as space separated integers, like '1 9 8'. (The fragment count will not be larger than 1 until fmcs supports disconnected MCSes.) --save-atom-indices-tag TAG If atom classes are specified and the output format is 'complete-sdf' then save the MCS fragment atom indices to the tag TAG, in MCS order. (Default: mcs-atom- indices) --save-smarts-tag TAG Save the MCS SMARTS to the specified SD tag. Uses '-' if there is no MCS --save-smiles-tag TAG Save the fragment SMILES to the specified SD tag. Uses '-' if there is no MCS --times Print timing information to stderr -v, --verbose Print progress statistics to stderr. Use twice for higher verbosity. --version show program's version number and exit EXAMPLES ======== Select atom and bond comparison method -------------------------------------- Find the benzotriazole core of a set of structures using the default atom typing scheme, where atoms with the same element and aromaticity match and bonds with the same type match. % fmcs sample_files/benzotriazole.sdf --verbose Loaded 3669 structures from sample_files/benzotriazole.sdf [#7]:1:[#7]:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2 9 atoms 10 bonds (complete search) Total time 5.89 seconds: load 2.76 fragment 2.66 select 0.42 enumerate 0.06 (MCS found after 3.13) I used the "--verbose" flag (or '-v') so you can see how many structures are in the input data set and how long it took. In this case it took about as long to load the structures as it did to find the MCS. This is because the 'fragment' step was enough to identify the MCS. Do the same for the ar_clustered_3D_MM_3 data set: % fmcs sample_files/ar_clustered_3D_MM_3.sdf --verbose Loaded 33 structures from sample_files/ar_clustered_3D_MM_3.sdf [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#6]-[#6]-[#6]-[#6])-[#6] 14 atoms 13 bonds (complete search) Total time 0.12 seconds: load 0.03 fragment 0.02 select 0.00 enumerate 0.07 (MCS found after 0.09) Here the MCS was about 3 times longer than the load time, and most of the time was spent in running the enumeration stage of the MCS algorithm. Compare the previous result to the MCS found by completely ignoring atom and bond type information: % fmcs sample_files/ar_clustered_3D_MM_3.sdf --compare topology --verbose Loaded 33 structures from sample_files/ar_clustered_3D_MM_3.sdf [*]~1~[*]~[*]~[*]~[*]~2~[*]~[*]~[*]~3~[*](~[*]~1~2)~[*]~[*]~[*]~1~[*]~[*]~[*]~[*]~1~3 17 atoms 20 bonds (complete search) Total time 0.84 seconds: load 0.03 fragment 0.02 select 0.00 enumerate 0.79 (MCS found after 0.74) This took longer because it's more difficult to prune the MCS search space when any atom and bond can match any other atom and bond. You should wonder why there is a difference. It looks like the benzotriazole data set also contains benzotriazole-like structures, where some of the bond types are different than I expected that they would be. Generating fragment SMILES -------------------------- The default output is a single line sent to stdout. It will be in one of three formats, depending on if an MCS was found and if the the MCS search timed out: % fmcs sample_files/p38_clustered_3D_MM_9.sdf [#6]:[#6](:[#6]:[#6]:[#6])-[#6]:[#6]-[#6]:[#6]:[#6]:[#7]:[#6] 12 atoms 11 bonds (complete search) % fmcs sample_files/egfr_clustered_3D_MM_2.sdf No MCS found % fmcs tests/lengthy.smi --timeout 3 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](-[#6](-[#6]:2:[#6]:[#6]:[#6](:[#6]:[#6]:2)-[#8])-[#7](-[#6]-[#6])-[#6](-[#8]-[#6])=[#8]):[#6]:[#6]:1 23 atoms 24 bonds (timed out) If an MCS is found then the line is the SMARTS followed by the number of atom, the word "atoms", the number of bonds, and the word "bonds". If the timeout was reached then the phrase "(timed out)" is added to the end, otherwise it is a "(complete search)". That's the output you get with the default "--output-format" of "smarts". With the "fragment-smiles" output format, the output is the SMILES for the fragment and the record identifier. (Note: if there is no MCS then the line will be a blank character followed by the id.) % fmcs sample_files/p38_clustered_3D_MM_9.sdf --output-format fragment-smiles cccc(c)-cc-cccnc ZINC03832128 Normally this reports a match based on one record. You can get a fragment SMILES for all of the input records using "--output-all" % fmcs sample_files/p38_clustered_3D_MM_9.sdf --output-format fragment-smiles --output-all cccc(c)-cc-cccnc ZINC03832128 cccc(c)-cc-cccnc ZINC03815736 cccc(c)-cc-cccnc ZINC03832064 cccc(c)-cc-cccnc ZINC03815693 ... but that's pretty boring when using the the default comparison. The "--compare elements" option (which ignores bond types) gives a bigger MCS, and with a bit of post-processing I'll list the unique fragment SMILES matched by that MCS. % fmcs.py sample_files/p38_clustered_3D_MM_9.sdf --compare elements --output-format fragment-smiles \ --output-all | awk '{print $1}' | sort -u cc-c(cc-c)c-ccccnc cc-cc(-cc)ccCCC[NH2+]C cccc(cc)-cc-cccnc You can easily see that the elements match but that bond types were ignored. Separately specify --atom-compare and --bond-compare options --------------------------------------------------------------- The "--compare" option is a shortcut for common, chemically reasonable comparisons. You can specify the atom and bond comparison separately using "--atom-compare" and "--bond-compare", which means you can do some pretty strange (or interesting!) MCS searches. Here I explicitly use the default of "--atom-compare elements": % fmcs --atom-compare elements sample_files/na_clustered_3D_MM_1.sdf [#6]-[#6]-[#7]-[#6] 4 atoms 3 bonds (complete search) Or, here I use "--atom-compare any" to see subgraphs with the same bond pattern. % fmcs --atom-compare any sample_files/na_clustered_3D_MM_1.sdf [*]-[*](-[*]-[*])=[*] 5 atoms 4 bonds (complete search) With the right output options I can even see what the SMARTS pattern matches: % fmcs --atom-compare any --output-all --output-format fragment-smiles sample_files/na_clustered_3D_MM_1.sdf cNC(=O)C ZINC03581099 cNC(=O)C ZINC03581100 CNC(=O)C ZINC03833958 CNC(=O)O ZINC03581810 CNC(=O)C ZINC04134481 cNC(=O)C ZINC03833955 cNC(=O)C ZINC03833968 cNC(=O)C ZINC03833957 cNC(=O)C ZINC03833960 C=C(C)C[O-] ZINC04134482 CNC(N)=O ZINC03833959 C=C(C)C[O-] ZINC04134483 ... Generating SD files and SD tags ------------------------------- So far I've shown examples of generates SMILES output files. You can get the result as an SD file in one of two forms, either a "fragment-sdf": % python fmcs.py sample_files/na_clustered_3D_MM_1.sdf --output-format fragment-sdf ZINC03581099 RDKit 4 3 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 M END > 1 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > ZINC03581099 > -34.241 > 6.13019e-05 > na_clustered_3D_MM.sdf $$$$ or as a "complete-sdf". On its own, "complete-sdf" is pretty useless. It's the same structure as the input, except that it's been processed by RDKit. What you likely want with this option is to put the match information into an SD tag field. Here I'll omit a lot of the SD record, and focuse on the new tag fields. % fmcs sample_files/na_clustered_3D_MM_1.sdf --output-format complete-sdf \ --save-counts-tag MCS_COUNTS --save-smarts-tag MCS_SMARTS --save-smiles-tag MCS_SMILES \ --save-atom-indices-tag MCS_ATOMS ... M END > 1 > 0 1 3 4 > 1 4 3 > [#6]-[#6]-[#7]-[#6] > CC(=O)Nc1c(N)cc(C([O-])=O)cc1 > 1 ... The "atom indices" tag is the list of atom indices which made up the MCS. In this case, the carbon at index 0 is the first atom of the MCS, the carbon at index 1 is the second, the nitrogen at index 3 is the third, and the carbon at index 4 is the fourth atom of the MCS. The "counts" tag contains the number of fragments, number of atoms, and number of bonds which made up the MCS. With this version of fmcs the number of fragments is either 0 or 1, but future versions may support disconnected MCSes. The "smarts" and "smiles" tags contain the fragment SMARTS and SMILES. Save to a file instead of stdout -------------------------------- Use "--output" followed by a filename to save the results to a file, rather than to stdout. % fmcs --compare topology --output-all --output mcs_output.sdf \ --output-format complete-sdf --save-smiles-tag fmcs_smiles sample_files/p38_clustered_3D_MM_9.sdf % grep --after 1 fmcs_smiles mcs_output.sdf | head -9 > c1c(-c2ccccc2)[nH]c(-c2cnccc2)c1-c1ccncc1 -- > Fc1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)cc1 -- > Nc1ccc(-c2cc(-c3ccncc3)c(-c3ccccc3)[nH]2)cc1 -- Modify the bond comparisons --------------------------- The "--ring-matches-ring-only" option modifies the bond comparison so that ring bonds only match ring bonds and chain bonds only match chain bond. (A "chain bond" is one which isn't in a ring.) Even that might be too generous; if a bond is in a ring in the original structure, and it's part of the MCS, then you might want that bond to still be in a ring of the MCS. For that case, use the --complete-rings-only option. (This implies --ring-matches-ring-only.) I don't have a good dataset to show why you would want to use one of these options, in part because most of the data sets contain similar structures and --ring-matches-ring-only doesn't give a different result. I can show you the difference --complete-rings-only makes: % fmcs --output-format fragment-smiles sample_files/pdgfrb_clustered_3D_MM_4.sdf ccc(c)-c1cc(c)cnc1 ZINC03832246 % fmcs --output-format fragment-smiles --complete-rings-only sample_files/pdgfrb_clustered_3D_MM_4.sdf c-c1cccnc1 ZINC03832246 You can see how the first includes a partial ring (the "ccc(c)") and a complete ring, while the second only includes the complete ring. This second output also shows an interesting nuance. The --ring-matches-ring-only option requires the ring bonds only match ring bonds, but it says nothing about the atoms. In this case there are two rings, with a single bond connecting them. The atoms on either side of the single bond are in rings, but the bond itself is not. A stricter version of this might require that ring atoms also only match ring atoms, but then "C1CCCCC1O" and "CO" would not find the MCS of "CO." Times and timeouts ------------------ The fmcs algorithm finds progressively larger common structures in its search to find the MCS. Searches can take a very long time to complete. Use the "--timeout" option to tell fmcs to stop after a certain number of seconds and report the largest structure found up to that point. % fmcs --output-format fragment-smiles --times tests/lengthy.smi CCN(C(=O)OC)C(c1ccc(O)cc1)c1ccc(OC)cc1 CHEMBL311765 Total time 6.18 seconds: load 0.00 fragment 0.00 select 0.00 enumerate 6.18 (MCS found after 0.53) I used the "--times" option, which displays to stderr how long different aspects of the program took. I described the format of this line earlier when I talked about the --verbose flag. The --verbose flag automatically toggles the --times option. Here it says that the complete search finished after 6.18 seconds, but the MCS was found in only 0.53 seconds. This means most of the time is spent proving that the current best common substructure really is the maximum common substructure. (And it tells me, the developer, that I ought to implement some of the other search space pruning methods which are possible.) My observation is that for lengthy searches like this, either the MCS is found quickly, and most of the time is spent verifying that it's really the MCS, or that the quickly-found common substructure is close to the MCS is size. If you're optimistic, you can set the --timeout to stop after a certain time with the current best match. % fmcs --timeout 1 --output-format fragment-smiles --times tests/lengthy.smi CCN(C(=O)OC)C(c1ccc(O)cc1)c1ccc(OC)cc1 CHEMBL311765 Total time 1.01 seconds: load 0.00 fragment 0.00 select 0.00 enumerate 1.00 Verbosity --------- If you want to see more progress information during process - I know I don't like seeing a terminal with no output - you can use the "--verbose" flag twice. Since "--verbose --verbose" is rather lengthy, you might use the single letter version "-v -v", or the even more opaque "-vv" version. % fmcs -vv tests/lengthy.smi Loaded 2 structures from tests/lengthy.smi Best after 0.0s: 2 atoms 1 bonds [#6]-[#8] Best after 0.0s: 3 atoms 2 bonds [#6]-[#8]-[#6] Best after 0.0s: 4 atoms 3 bonds [#6]-[#8]-[#6]:[#6] Best after 0.0s: 5 atoms 4 bonds [#6]-[#8]-[#6](:[#6]):[#6] Best after 0.0s: 6 atoms 5 bonds [#6]-[#8]-[#6](:[#6]:[#6]):[#6] .... Best after 0.2s: 21 atoms 23 bonds [#6]-[#8]-[#6](-[#7]-1-[#6]-[#6]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]-1-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8])=[#8] Best after 0.2s: 22 atoms 24 bonds [#6]-[#8]-[#6](-[#7]-1-[#6]-[#6]-[#6]:2:[#6]:[#6](:[#6]:[#6]:[#6]:2-[#6]-1-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8])-[#8])=[#8] Best after 0.5s: 23 atoms 24 bonds [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](-[#6](-[#6]:2:[#6]:[#6]:[#6](:[#6]:[#6]:2)-[#8])-[#7](-[#6]-[#6])-[#6](-[#8]-[#6])=[#8]):[#6]:[#6]:1 1493 tests of 968 unique SMARTS, cache: 206 True 319 False, search: 268 True 700 False (968 substructure tests) 465 subgraphs enumerated, 407 processed 2899 tests of 1819 unique SMARTS, cache: 408 True 672 False, search: 491 True 1328 False (1819 substructure tests) .... 9012 tests of 5714 unique SMARTS, cache: 1070 True 2228 False, search: 1512 True 4202 False (5714 substructure tests) 2573 subgraphs enumerated, 2573 processed [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](-[#6](-[#6]:2:[#6]:[#6]:[#6](:[#6]:[#6]:2)-[#8])-[#7](-[#6]-[#6])-[#6](-[#8]-[#6])=[#8]):[#6]:[#6]:1 23 atoms 24 bonds (complete search) Total time 6.20 seconds: load 0.00 fragment 0.00 select 0.00 enumerate 6.19 (MCS found after 0.54) It writes information to stderr every time a better substructure is found, and gives progress statistics every second. I don't know if it's generally meaningful to others, but I like the warm fuzzy feeling of seeing occasional progress information. If a program gives no no output for a long period of time then I wonder if it's frozen for some reason. Isotopes and atom classes in SMILES ----------------------------------- If you looked carefully at the --atom-compare options you'll see that you can compare atoms by isotope number. That's a very strange ability, yes? It's available because in SMARTS the isotope number is essentially the only parameter which doesn't affect the chemistry, and because (nearly) every cheminformatics toolkit lets you use an relatively arbitrary integer in that field. For example, RDKit easily lets you have isotope weights from 1 to 1000. (Note that the isotope value "0" has the special meaning of "unspecified/natural isotopic abundance".) Suppose you want halogens to be considered identical, and all other atoms to be compared based on the element number, and you have a SMILES file which looks like this: C1CCC(I)CC1 arom1 C1C(Cl)CC(F)CC1 arom2 C1CC(F)C(F)CC1 arom3 C1CC(Br)C(I)C(C)C1 arom4 C1CCC(I)C(F)C1 arom5 C1C(Cl)C(F)C(C)C(I)C1 arom6 (This file is in the distribution under sample_files/smsd_arom.smi ) First you need to set the isotope number. Here's a program to set the halogens to class 9 (that is, all halogens have isotope 9) and set everything else to an isotope equal to its atomic number. Remember, we're treating the molecular graph as a graph, and not a molecule! ################# halogen_classes.py import sys from rdkit import Chem input_filename = sys.argv[1] output_filename = sys.argv[2] if not input_filename.endswith(".smi"): raise SystemExit("input filename must be a SMILES file with extension '.smi'") if not output_filename.endswith(".smi"): raise SystemExit("output SMILES filename must end with the extension '.smi'") writer = Chem.SmilesWriter(output_filename, includeHeader=False, isomericSmiles=True) for mol in Chem.SmilesMolSupplier(input_filename): for atom in mol.GetAtoms(): if atom.GetAtomicNum() in (9, 17, 35, 53, 85): atom.SetMass(9) else: atom.SetMass(atom.GetAtomicNum()) writer.write(mol) writer.close() ################# When I run this program I get (also available as test/smsd_arom_isotopes.smi): % python halogen_classes.py sample_files/smsd_arom.smi test.smi % cat test.smi [9F][6CH]1[6CH2][6CH2][6CH2][6CH]([9Cl])[6CH2]1 arom2 [9F][6CH]1[6CH2][6CH2][6CH2][6CH2][6CH]1[9F] arom3 [6CH3][6CH]1[6CH2][6CH2][6CH2][6CH]([9Br])[6CH]1[9I] arom4 [9F][6CH]1[6CH2][6CH2][6CH2][6CH2][6CH]1[9I] arom5 [6CH3][6CH]1[6CH]([9F])[6CH]([9Cl])[6CH2][6CH2][6CH]1[9I] arom6 And here you see that it made a difference. % fmcs sample_files/smsd_arom.smi [#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1 6 atoms 6 bonds (complete search) % fmcs --atom-compare isotopes test.smi [9*]-[6*]-1-[6*]-[6*]-[6*]-[6*]-[6*]-1 7 atoms 7 bonds (complete search) And what exactly did it match? % fmcs --atom-compare isotopes --output-format fragment-smiles --output-all test.smi FC1C[CH]CCC1 arom2 FC1[CH]CCCC1 arom3 BrC1[CH][CH]CCC1 arom4 FC1[CH]CCCC1 arom5 FC1[CH][CH]CC[CH]1 arom6 Isotopes and atom classes in SD files ------------------------------------- The SMILES format is flexible enough to be mistreated this way. The SD format is not. Its isotope range is much more limited, which makes this option more difficult to use directly. Instead, specify the atom classes via one of the SD tag data fields. I'll use the same SMILES data set as before but save the output to an SD file. ################# halogen_tag.py import sys from rdkit import Chem input_filename = sys.argv[1] output_filename = sys.argv[2] if not input_filename.endswith(".smi"): raise SystemExit("input filename must be a SMILES file with extension '.smi'") if not output_filename.endswith(".sdf"): raise SystemExit("output SD filename must end with the extension '.sdf'") writer = Chem.SDWriter(output_filename) for mol in Chem.SmilesMolSupplier(input_filename): atom_classes = [] for atom in mol.GetAtoms(): if atom.GetAtomicNum() in (9, 17, 35, 53, 85): atom_classes.append("9") else: atom_classes.append(str(atom.GetAtomicNum())) atom_class_data = " ".join(atom_classes) mol.SetProp("atom_classes", atom_class_data) writer.write(mol) writer.close() ################# Here's the conversion step. % python halogen_tag.py sample_files/smsd_arom.smi test.sdf The tag data is a space separated list of atom classes, as integers between 1 and 1000. % tail test.sdf 6 7 1 0 6 8 1 0 8 9 1 0 8 10 1 0 10 1 1 0 M END > (5) 6 6 9 6 9 6 6 6 9 6 $$$$ You can read the "6 6 9 6 9 6 6 6 9 6" as "carbon, carbon, halogen, carbon, halogen, ...". Then run fmcs to get the SMARTS, where the isotope numbers match the atom classes. % fmcs --atom-class-tag atom_classes test.sdf [9*]-[6*]-1-[6*]-[6*]-[6*]-[6*]-[6*]-1 7 atoms 7 bonds (complete search) Since you're using an SD file as input, you probably want an SD file as output, rather than this strange isotope SMARTS format. You can get the SD file output where the record contains the MCS as a fragment (remember to use "--output-all" to get all of the structures, and "--output" to specify a filename rather than stdout): % fmcs --atom-class-tag atom_classes --output-format fragment-sdf test.sdf arom2 RDKit 7 7 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 2 7 1 0 M END > 9 6 6 6 6 6 6 $$$$ Notice how the atom class tag ("atom_classes" for this case) was modified so it contains the correct list of atom classes for the fragment. Or, use "--output-format complete-sdf" to get the full SD structure. % fmcs --output-format complete-sdf test.sdf usage: fmcs [-h] [--maximize {atoms,bonds}] [--min-num-atoms INT] [--compare {topology,elements,types}] [--atom-compare {any,elements,isotopes}] [--bond-compare {any,bondtypes}] [--atom-class-tag TAG] [--ring-matches-ring-only] [--complete-rings-only] [--select SELECT] [--timeout SECONDS] [--output FILENAME] [--output-format {smarts,fragment-smiles,fragment-sdf,complete-sdf}] [--output-all-structures] [--save-atom-class-tag TAG] [--save-counts-tag TAG] [--save-atom-indices-tag TAG] [--save-smarts-tag TAG] [--save-smiles-tag TAG] [--times] [-v] [--version] filename fmcs: error: Using --output-format complete-sdf is useless without at least one of --save-atom-indices-tag, --save-smarts-tag, --save-smiles-tag, or --save-counts-tag Oops! There's no point in doing an MCS search if you don't want to know the results of the search. I don't know how you want the results stored, and I don't yet know a good default, so I have to require you to specify what you want. I want to know which atoms are in the MCS, as a list of indices, so I'll use the "--save-atom-indices-tag": % fmcs --atom-class-tag atom_classes --output-format complete-sdf --save-atom-indices "mcs indices" test.sdf arom2 RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 1 1 0 M END > 6 6 9 6 6 9 6 6 > 2 1 0 7 6 4 3 $$$$ Let's see, so atom 2 (a halogen .. yep, chlorine) is in the MCS, and atoms 1, 0, 7, 6, 4, and 3, all carbons, are also in the MCS. Yep, that's what I got before! Again, remember to use "--output-all" to get all of the structures and not just one. Select a subset of the input structures --------------------------------------- The --select option lets you which select of the input structure to use, instead of using all of the compounds in the data file. For example, to use the first 25 records of the benzotriazoles: % fmcs --select 1-25 sample_files/benzotriazole.sdf [#6]-[#6]-[#6]-[#7]-[#6](=[#8])-[#6]-[#7]:1:[#7]:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2:1 16 atoms 17 bonds (complete search) This is a lot larger than the MCS of the entire data set; that being 9 atoms and 10 bonds. This option was added to help figure out which structure didn't have the expected MCS. I did a binary search to exclude ranges until I found the one which was wrong. However, that's a laborious way to do it. I don't think this option will continue for the future. Also, a limitation is the implementation is that it parses all of the structures, even if the structure is going to be ignored. Eg, using the last 10 structures of a file takes to parse as using all the structures in a file. fmcs-1.0/sample_files/000755 000770 000024 00000000000 11762245635 015177 5ustar00dalkestaff000000 000000 fmcs-1.0/setup.py000644 000770 000024 00000000565 11762244202 014241 0ustar00dalkestaff000000 000000 #!/usr/bin/env python from distutils.core import setup setup(name="fmcs", version="1.0", description="Find a maximum common substructure from a set of structures using RDKit", author="Andrew Dalke", author_email="dalke@dalkescientific.com", url="https://bitbucket.org/dalke/fmcs/", py_modules=["fmcs"], scripts=["fmcs"], ) fmcs-1.0/tests/000755 000770 000024 00000000000 11762245635 013676 5ustar00dalkestaff000000 000000 fmcs-1.0/TODO000644 000770 000024 00000002241 11754344113 013213 0ustar00dalkestaff000000 000000 Oh, there are so many ways to take this project. Almost all of them require funding. Do you want to fund me? Some possibilities include: o disconnected MCSes o user-defined atom typing o conversion to C++ (should be about 4x faster) o keep track of which canonical bondtypes are already in the subgraph. Prune the search if the count ever exceeds the maximum possible value. o support thresholds like "largest MCS found in at least 90% of the input structures." o use Python (long) integers as bitsets, rather than Python sets containing small integers. This might speed up the search. o list all subgraphs which have the same maximum size o the complete-rings-only implementation can do additional optimizations. Eg, if a fragment has no rings then remove all of its atoms which are ring atoms in the original structure. o option to report the MCS as a fragment SMILES instead of a SMARTS o use a crytpo hash algorithm to generate a universally unique SMARTS? Will that ever be useful? o improve selection so "1-10" doesn't require reading past the tenth structure. o add the ability to select based on identifiers o gzip input supportfmcs-1.0/tests/atomtypes.smi000644 000770 000024 00000000104 11754344114 016421 0ustar00dalkestaff000000 000000 c1ccccc1O phenol CCCCCCOn1cccc1 different-answers-depending-on-type fmcs-1.0/tests/bad_record.smi000644 000770 000024 00000000045 11754344114 016464 0ustar00dalkestaff000000 000000 c1ccccc1O phenol Q Q-ane CO methanol fmcs-1.0/tests/bondtypes.smi000644 000770 000024 00000000074 11754344114 016411 0ustar00dalkestaff000000 000000 C1CCCCC1OC#CC#CC#CC#CC#CC first c1ccccc1ONCCCCCCCCCC second fmcs-1.0/tests/isotopes.smi000644 000770 000024 00000000107 11754344114 016244 0ustar00dalkestaff000000 000000 C1C[0N]CC[5C]1[1C][2C][2C][3C] C1223 C1CPCC[4C]1[2C][2C][1C][3C] C2213 fmcs-1.0/tests/lengthy.smi000644 000770 000024 00000000203 11754344114 016046 0ustar00dalkestaff000000 000000 N1(C(c2c(cc3c(c2)OCO3)CC1)c4cc(c(c(c4)OC)O)OC)C(=O)OC CHEMBL311765 N1(C(c2c(cc(cc2)O)CC1)c3ccc(cc3)OCCN4CCCC4)C(=O)OCC CHEMBL94080 fmcs-1.0/tests/maximize.smi000644 000770 000024 00000000130 11754344114 016216 0ustar00dalkestaff000000 000000 C12CCC1CC2OCCCCCCC 2-rings-and-chain-with-O C12CCC1CC2SCCCCCCC 2-rings-and-chain-with-S fmcs-1.0/tests/not_really_an_sdf.sdf000644 000770 000024 00000000043 11754344114 020044 0ustar00dalkestaff000000 000000 This is definitely not an SD file! fmcs-1.0/tests/rings.smi000644 000770 000024 00000000277 11754344114 015531 0ustar00dalkestaff000000 000000 C12CCCC(N2)CCCC1 6-and-7-bridge-rings-with-N C1CCCCN1 6-ring C1CCCCCN1 7-ring C1CCCCCCCC1 9-ring NC1CCCCCC1 N+7-ring C1CC1CCCCCC 3-ring-with-tail C12CCCC(O2)CCCC1 6-and-7-bridge-rings-with-O fmcs-1.0/tests/simple.sdf000644 000770 000024 00000001602 11754344114 015655 0ustar00dalkestaff000000 000000 phenol RDKit 7 7 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 1 1 0 M END $$$$ methanol RDKit 2 1 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 M END $$$$ fmcs-1.0/tests/simple.smi000644 000770 000024 00000000035 11754344114 015670 0ustar00dalkestaff000000 000000 c1ccccc1O phenol CO methanol fmcs-1.0/tests/smsd_arom_atom_classes.sdf000644 000770 000024 00000010124 11754344114 021104 0ustar00dalkestaff000000 000000 arom2 RDKit 8 8 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 1 1 0 M END > (1) 6 6 9 6 6 9 6 6 $$$$ arom3 RDKit 8 8 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 1 1 0 M END > (2) 6 6 6 9 6 9 6 6 $$$$ arom4 RDKit 9 9 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 9 1 1 0 M END > (3) 6 6 6 9 6 9 6 6 6 $$$$ arom5 RDKit 8 8 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 1 0 8 1 1 0 M END > (4) 6 6 6 6 9 6 9 6 $$$$ arom6 RDKit 10 10 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 1 0 10 1 1 0 M END > (5) 6 6 9 6 9 6 6 6 9 6 $$$$ fmcs-1.0/tests/smsd_arom_isotopes.smi000644 000770 000024 00000000427 11754344114 020315 0ustar00dalkestaff000000 000000 [9F][6CH]1[6CH2][6CH2][6CH2][6CH]([9Cl])[6CH2]1 arom2 [9F][6CH]1[6CH2][6CH2][6CH2][6CH2][6CH]1[9F] arom3 [6CH3][6CH]1[6CH2][6CH2][6CH2][6CH]([9Br])[6CH]1[9I] arom4 [9F][6CH]1[6CH2][6CH2][6CH2][6CH2][6CH]1[9I] arom5 [6CH3][6CH]1[6CH]([9F])[6CH]([9Cl])[6CH2][6CH2][6CH]1[9I] arom6 fmcs-1.0/tests/test_all000755 000770 000024 00000000204 11754344114 015420 0ustar00dalkestaff000000 000000 #!/bin/sh echo "Testing 'test_examples.py'" python test_examples.py echo "Testing 'test_commandline.py'" python test_commandline.py fmcs-1.0/tests/test_commandline.py000644 000770 000024 00000035252 11757422027 017600 0ustar00dalkestaff000000 000000 # This only tests the command-line interface import fmcs import unittest import time import sys from cStringIO import StringIO orig_stdout = sys.stdout orig_stderr = sys.stderr def run(args, expect_sysexit=False): try: sys.stdout = stdout = StringIO() sys.stderr = stderr = StringIO() try: fmcs.main(args.split()) finally: sys.stdout = orig_stdout sys.stderr = orig_stderr except SystemExit, err: if expect_sysexit: stderr.write(str(err) + "\n") else: print >>orig_stdout, stdout.getvalue() print >>orig_stderr, stderr.getvalue() raise AssertionError("Unexpected SystemExit: %r" % (err,)) return stdout.getvalue(), stderr.getvalue() def confirm(args, expected_num_atoms, expected_num_bonds, expected_smarts=None): try: sys.stdout = stdout = StringIO() sys.stderr = stderr = StringIO() try: fmcs.main(args.split()) finally: sys.stdout = orig_stdout sys.stderr = orig_stderr except SystemExit, err: sys.stdout.write(stdout.getvalue()) sys.stdout.write(stderr.getvalue()) raise AssertionError("Unexpected SystemExit: %r" % (err,)) text = stdout.getvalue() if text == "No MCS found\n": if expected_num_atoms is None and expected_num_atoms is None: return raise AssertionError(text) fields = text.split() smarts, num_atoms, atoms, num_bonds, bonds, word1, word2 = fields if expected_smarts is not None: # This isn't a good test; it's highly dependent on the SMARTS output code, # and nothing promises that the output will be an invariant, canonical SMARTS assert smarts == expected_smarts, (smarts, expected_smarts) num_atoms = int(num_atoms) num_bonds = int(num_bonds) assert (num_atoms, num_bonds) == (expected_num_atoms, expected_num_bonds), ( (num_atoms, num_bonds), (expected_num_atoms, expected_num_bonds)) def sysexit(args): sys.stdout = stdout = StringIO() sys.stderr = stderr = StringIO() try: try: fmcs.main(args.split()) finally: sys.stdout = orig_stdout sys.stderr = orig_stderr except SystemExit, err: return str(err) raise AssertionError("should have raised SystemExit") class TestFormats(unittest.TestCase): def test_missing_smiles_file(self): msg = sysexit("does_not_exist.smi") self.assertEqual("Unable to open SMILES file 'does_not_exist.smi'", msg) def test_missing_smiles_file_uppercase(self): msg = sysexit("does_not_exist.SMI") self.assertEqual("Unable to open SMILES file 'does_not_exist.SMI'", msg) def test_missing_sd_file(self): msg = sysexit("does_not_exist.sdf") self.assertEqual("Unable to open SD file 'does_not_exist.sdf'", msg) def test_missing_sd_file_uppercase(self): msg = sysexit("does_not_exist.SDF") self.assertEqual("Unable to open SD file 'does_not_exist.SDF'", msg) def test_compressed(self): msg = sysexit("does_not_exist.sdf.gz") self.assertEqual("gzip compressed files not yet supported", msg) def test_unsupported_extension(self): msg = sysexit("does_not_exist.pdb") self.assertEqual("Only SMILES (.smi) and SDF (.sdf) files are supported", msg) def test_smiles(self): confirm("simple.smi", 2, 1) def test_sdf(self): confirm("simple.sdf", 2, 1) def test_bad_record(self): stdout, stderr = run("bad_record.smi") self.assertTrue("Skipping unreadable structure #2\n" in stderr, stderr) def test_bad_format(self): stdout, stderr = run("not_really_an_sdf.sdf", expect_sysexit=True) self.assertTrue( "Input file 'not_really_an_sdf.sdf' must contain at least two structures\n" in stderr, stderr) class TestMinAtoms(unittest.TestCase): def test_min_atoms_2(self): confirm("simple.smi --min-num-atoms 2", 2, 1) def test_min_atoms_3(self): confirm("simple.smi --min-num-atoms 3", None, None) def test_min_atoms_1(self): stdout, stderr = run("simple.smi --min-num-atoms 1", expect_sysexit=True) self.assertTrue("--min-num-atoms: must be at least 2, not 1" in stderr, stderr) class TextMaximize(unittest.TestCase): # C12CCC1CC2OCCCCCCC 2-rings-and-chain-with-O # C12CCC1CC2SCCCCCCC 2-rings-and-chain-with-S def test_maximize_default(self): # default maximizes the number of bonds confirm("maximize.smi", 6, 7) def test_maximize_atoms(self): confirm("maximize.smi --maximize atoms", 7, 6) def test_maximize_bonds(self): confirm("maximize.smi --maximize bonds", 6, 7) class TestAtomTypes(unittest.TestCase): # The tests compare: # c1ccccc1O # CCCCCCOn1cccc1 def test_atom_compare_default(self): confirm("atomtypes.smi", 4, 3) # 'cccc' def test_atom_compare_elements(self): confirm("atomtypes.smi --atom-compare elements", 4, 3) # 'cccc' def test_atom_compare_any(self): # Note: bond aromaticies must still match! confirm("atomtypes.smi --atom-compare any", 6, 5) # 'cccccO' matches 'ccccnO' def test_atom_compare_any_bond_compare_any(self): # Linear chain of 7 atoms confirm("atomtypes.smi --atom-compare any --bond-compare any", 7, 6) def test_bond_compare_any(self): # Linear chain of 7 atoms confirm("atomtypes.smi --bond-compare any", 7, 6) class TestIsotopes(unittest.TestCase): # C1C[0N]CC[5C]1[1C][2C][2C][3C] C1223 # C1CPCC[4C]1[2C][2C][1C][3C] C2213 def test_without_isotope(self): # The entire system, except the N/P in the ring confirm("isotopes.smi", 9, 8) def test_isotopes(self): # 5 atoms of class '0' in the ring confirm("isotopes.smi --atom-compare isotopes", 5, 4) def test_isotope_complete_ring_only(self): # the 122 in the chain confirm("isotopes.smi --atom-compare isotopes --complete-rings-only", 3, 2) class TestBondTypes(unittest.TestCase): # C1CCCCC1OC#CC#CC#CC#CC#CC # c1ccccc1ONCCCCCCCCCC second def test_bond_compare_default(self): # Match the 'CCCCCC' part of the first ring, with the second's tail confirm("bondtypes.smi", 6, 5) def test_bond_compare_bondtypes(self): # Repeat of the previous confirm("bondtypes.smi --bond-compare bondtypes", 6, 5) def test_bond_compare_any(self): # the CC#CC chain matches the CCCC tail confirm("bondtypes.smi --bond-compare any", 10, 9) def test_atom_compare_elements_bond_compare_any(self): confirm("bondtypes.smi --atom-compare elements --bond-compare any", 10, 9) def test_atom_compare_any_bond_compare_any(self): # complete match! confirm("bondtypes.smi --atom-compare any --bond-compare any", 18, 18) class TestCompareOption(unittest.TestCase): def test_compare_topology(self): confirm("bondtypes.smi --compare topology", 18, 18) def test_compare_elements(self): confirm("bondtypes.smi --compare elements", 10, 9) def test_compare_types(self): confirm("bondtypes.smi --compare types", 6, 5) class TestRingMatchesRingOnly(unittest.TestCase): # C12CCCC(N2)CCCC1 6-and-7-bridge-rings-with-N # C1CCCCN1 6-ring # C1CCCCCN1 7-ring # C1CCCCCCCC1 9-ring # NC1CCCCCC1 N+7-ring # C1CC1CCCCCC 3-ring-with-tail # C12CCCC(O2)CCCC1 6-and-7-bridge-rings-with-O def test_default(self): # Should match 'CCCCC' confirm("rings.smi", 5, 4) def test_ring_only(self): # Should match "CCC" confirm("rings.smi --ring-matches-ring-only", 3, 2) def test_ring_only_select_1_2(self): # Should match "C1CCCCCN1" confirm("rings.smi --ring-matches-ring-only --select 1,2", 6, 6) def test_ring_only_select_1_3(self): # Should match "C1CCCCCCN1" confirm("rings.smi --ring-matches-ring-only --select 1,3", 7, 7) def test_ring_only_select_1_4(self): # Should match "C1CCCCCCCC1" confirm("rings.smi --ring-matches-ring-only --select 1,4", 9, 9) def test_select_1_5(self): # Should match "NCCCCCC" confirm("rings.smi --select 1,5", 8, 7) def test_ring_only_select_1_5(self): # Should match "CCCCCC" confirm("rings.smi --ring-matches-ring-only --select 1,5", 7, 6) def test_select_1_6(self): # Should match "CCCCCCCCC" by breaking one of the 3-carbon ring bonds confirm("rings.smi --select 1,6", 9, 8) def test_ring_only_select_1_6(self): # Should match "CCC" from the three atom ring confirm("rings.smi --ring-matches-ring-only --select 1,6", 3, 2) def test_ring_only_select_1_7(self): # Should match the outer ring "C1CCCCCCCC1" confirm("rings.smi --ring-matches-ring-only --select 1,7", 9, 9) def test_ring_only_select_1_7_any_atoms(self): # Should match everything confirm("rings.smi --ring-matches-ring-only --select 1,7 --atom-compare any", 10, 11) class TestCompleteRingsOnly(unittest.TestCase): # C12CCCC(N2)CCCC1 6-and-7-bridge-rings-with-N # C1CCCCN1 6-ring # C1CCCCCN1 7-ring # C1CCCCCCCC1 9-ring # NC1CCCCCC1 N+7-ring # C1CC1CCCCCC 3-ring-with-tail # C12CCCC(O2)CCCC1 6-and-7-bridge-rings-with-O def test_ring_only(self): # No match: "CCC" is not in a ring confirm("rings.smi --complete-rings-only", None, None) def test_ring_only_select_1_2(self): # Should match "C1CCCCCN1" confirm("rings.smi --complete-rings-only --select 1,2", 6, 6) def test_ring_only_select_1_3(self): # Should match "C1CCCCCCN1" confirm("rings.smi --complete-rings-only --select 1,3", 7, 7) def test_ring_only_select_1_4(self): # Should match "C1CCCCCCCC1" confirm("rings.smi --complete-rings-only --select 1,4", 9, 9) def test_ring_only_select_1_5(self): # No match: "CCCCCC" is not in a ring confirm("rings.smi --complete-rings-only --select 1,5", None, None) def test_ring_only_select_1_7(self): # Should match the outer ring "C1CCCCCCCC1" confirm("rings.smi --complete-rings-only --select 1,7", 9, 9) def test_ring_only_select_1_7_any_atoms(self): # Should match everything confirm("rings.smi --complete-rings-only --select 1,7 --atom-compare any", 10, 11) def test_ring_to_nonring_bond(self): # Should allow the cO in phenol to match the CO in the other structure confirm("atomtypes.smi --complete-rings-only", 2, 1) class TestSelect(unittest.TestCase): # I tested some of these already def test_select_range(self): # CCCCCN confirm("rings.smi --select 1-3", 6, 5) def test_select_multirange(self): # CCCCC confirm("rings.smi --select 1-3,6", 5, 4) def test_to_end(self): # CCCC confirm("rings.smi --ring-matches-ring-only --select 6-", 3, 2) def test_range_start_not_integer(self): stdout, stderr = run("rings.smi --select A-9", expect_sysexit=True) self.assertTrue("Unknown character at position 1 of 'A-9'" in stderr, stderr) def test_unkown_after_first_index(self): stdout, stderr = run("rings.smi --select 3A-9", expect_sysexit=True) self.assertTrue("Unknown character at position 2 of '3A-9'" in stderr, stderr) def test_range_end_not_integer(self): stdout, stderr = run("rings.smi --select 3-A9", expect_sysexit=True) self.assertTrue("Unknown character at position 3 of '3-A9'" in stderr, stderr) def test_unknown_after_range_end(self): stdout, stderr = run("rings.smi --select 3-9A", expect_sysexit=True) self.assertTrue("Unknown character at position 4 of '3-9A'" in stderr, stderr) def test_multiple_commas(self): stdout, stderr = run("rings.smi --select 1,,2", expect_sysexit=True) self.assertTrue("Unknown character at position 3 of '1,,2'" in stderr, stderr) class TestTimeout(unittest.TestCase): # this should take 12+ seconds to process. Give it 0.1 seconds. def test_timeout(self): t1 = time.time() stdout, stderr = run("lengthy.smi --timeout 0.1") t2 = time.time() self.assertTrue(t2-t1 < 0.5, t2-t1) self.assertTrue("(timed out)" in stdout, stdout) # Make sure the "--timeout none" option is supported def test_timeout_none(self): confirm("atomtypes.smi --timeout none", 4, 3) # Check for non-negative values def test_timeout_negative(self): stdout, stderr = run("atomtypes.smi --timeout -1.0", expect_sysexit=True) self.assertTrue("Must be a non-negative value, not '-1.0'" in stderr) class TestTimes(unittest.TestCase): def test_times(self): stdout, stderr = run("atomtypes.smi --times") for phrase in ("Total time", "load", "fragment", "select", "enumerate", "MCS found after"): self.assertTrue(phrase in stderr, (phrase, stderr)) class TestVerbosity(unittest.TestCase): def test_verbose_1(self): stdout, stderr = run("atomtypes.smi --verbose") self.assertTrue("Loaded " in stderr, stderr) self.assertFalse("Best after " in stderr, stderr) self.assertFalse("unique SMARTS, cache: " in stderr, stderr) self.assertFalse("subgraphs enumerated, " in stderr, stderr) # Make sure it enabled --times for phrase in ("Total time", "load", "fragment", "select", "enumerate", "MCS found after"): self.assertTrue(phrase in stderr, (phrase, stderr)) def test_verbose_2(self): stdout, stderr = run("atomtypes.smi --verbose -v") self.assertTrue("Loaded " in stderr, stderr) self.assertTrue("Best after " in stderr, stderr) self.assertTrue("unique SMARTS, cache: " in stderr, stderr) self.assertTrue("subgraphs enumerated, " in stderr, stderr) # Make sure it enabled --times for phrase in ("Total time", "load", "fragment", "select", "enumerate", "MCS found after"): self.assertTrue(phrase in stderr, (phrase, stderr)) class TestOutputFormatFragmentSDF(unittest.TestCase): # RDKit fragmentation sometimes (but when?) requires a # Chem.FastFindRings() or SSSR() perception to get the right # chemistry on the newly created molecule. My original # implementation didn't do this, so I ended up with # a "RuntimeError: Pre-condition Violation" saying: # Pre-condition Violation # not initialized # Violation occurred on line 67 in file .... Code/GraphMol/RingInfo.cpp # Failed Expression: df_init def test_failing_ring(self): stdout, stderr = run("../sample_files/ace.sdf --output-format fragment-sdf") if __name__ == "__main__": unittest.main() fmcs-1.0/tests/test_examples.py000644 000770 000024 00000025010 11757420733 017121 0ustar00dalkestaff000000 000000 # Examples used in the documentation import unittest from test_commandline import confirm, run class TestBenzotriazole(unittest.TestCase): def test_benzotriazole(self): confirm("../sample_files/benzotriazole.sdf", 9, 10) def test_select(self): confirm("--select 1-25 ../sample_files/benzotriazole.sdf", 16, 17) class Test_ar_clustered_3D_MM_3(unittest.TestCase): def test_default(self): confirm("../sample_files/ar_clustered_3D_MM_3.sdf", 14, 13) def test_topology(self): confirm("../sample_files/ar_clustered_3D_MM_3.sdf --compare topology", 17, 20) def test_elements(self): confirm("../sample_files/ar_clustered_3D_MM_3.sdf --compare elements", 17, 20) class TestSMARTSOutputs(unittest.TestCase): def test_normal(self): output, ignore = run("../sample_files/p38_clustered_3D_MM_9.sdf") assert "12 atoms 11 bonds (complete search)" in output, line def test_no_mcs(self): output, ignore = run("../sample_files/egfr_clustered_3D_MM_2.sdf") assert "No MCS found" in output, output def test_timeout(self): output, ignore = run("../tests/lengthy.smi --timeout 1") assert "(timed out)" in output, output class TestFragmentSmilesOutput(unittest.TestCase): def test_output_one(self): output, ignore = run("../sample_files/p38_clustered_3D_MM_9.sdf --output-format fragment-smiles") fields = output.split() assert len(fields) == 2, (output, fields) assert "c-c" in fields[0], output assert fields[1] == "ZINC03832128", output def test_output_all(self): output, ignore = run("../sample_files/p38_clustered_3D_MM_9.sdf --output-format fragment-smiles --output-all") ids = [] for line in output.splitlines(): fields = line.split() assert "c-c" in fields[0], line ids.append(fields[1]) expected_ids = """\ ZINC03832128 ZINC03815736 ZINC03832064 ZINC03815693 ZINC03815735 ZINC03815689 ZINC03815771 ZINC04617902 ZINC04617926 ZINC03815704 ZINC03815752 ZINC03815731 ZINC00020320 ZINC03815775 ZINC04617907 ZINC03815786 ZINC04617909 ZINC03832115 ZINC03815724 ZINC03832140 ZINC03832156 ZINC03832165 ZINC03815680 ZINC03815759 ZINC03815725 ZINC03832073 ZINC03832054 ZINC03815776 ZINC03815705 ZINC03815700 ZINC03995359 ZINC03794516 ZINC03815770 ZINC04617912 ZINC04617922 ZINC03815741 ZINC04617919 ZINC03794511 ZINC00833184 ZINC03815757 ZINC04617900 ZINC04617916 ZINC03815756 ZINC04617911 ZINC04617915 ZINC04617908 ZINC03815758 ZINC03815709 ZINC03815779 ZINC03815721 ZINC03832090 ZINC03815747 ZINC03815727 ZINC03815746 ZINC03815710 ZINC04617917 ZINC03815615 ZINC03815772 ZINC04617913 ZINC03815761 ZINC03815617""".splitlines() for i, (id, expected_id) in enumerate(zip(ids, expected_ids)): self.assertEqual(id, expected_id, "%r != %r (%d)" % (id, expected_id, i)) class TestAtomCompare(unittest.TestCase): def test_default_setting(self): confirm("../sample_files/na_clustered_3D_MM_1.sdf", 4, 3) def test_explicit_default_setting(self): confirm("--atom-compare elements ../sample_files/na_clustered_3D_MM_1.sdf", 4, 3) def test_using_any(self): confirm("--atom-compare any ../sample_files/na_clustered_3D_MM_1.sdf", 5, 4) na_clustered_3D_MM_1_ids = """\ ZINC03581099 ZINC03581100 ZINC03833958 ZINC03581810 ZINC04134481 ZINC03833955 ZINC03833968 ZINC03833957 ZINC03833960 ZINC04134482 ZINC03833959 ZINC04134483 ZINC03581157 ZINC03581156 ZINC04134492 ZINC04134484 ZINC04134485 ZINC04134486 ZINC03929509 ZINC04134487 ZINC03833961 ZINC04134501 ZINC02047891 ZINC01703370 ZINC03833967 ZINC04134499 ZINC04134498 ZINC04134497 ZINC04134493 ZINC04134490 ZINC04134489 ZINC04134488 ZINC04646290 ZINC04134494 ZINC04134495 ZINC04134496 ZINC03833956 ZINC04134500 ZINC04646291 ZINC04646292 ZINC04646293 ZINC04646294""".splitlines() class TestSDFOutput(unittest.TestCase): def test_fragment_sdf(self): output, ignore = run("../sample_files/na_clustered_3D_MM_1.sdf --output-format fragment-sdf") lines = output.splitlines() self.assertEqual(lines[0], "ZINC03581099") self.assertEqual(lines[3][:6], " 4 3") # atom and bond counts def test_compete_sdf(self): output, ignore = run("../sample_files/na_clustered_3D_MM_1.sdf --output-format complete-sdf --save-counts-tag mcs-counts") lines = output.splitlines() self.assertEqual(lines[0], "ZINC03581099") self.assertEqual(lines[3][:6], " 14 14") # atom and bond counts @staticmethod def _get_sdf_info(output): lines = output.splitlines() ids = [] sizes = [] lineno = 0 for line in lines: lineno += 1 if lineno == 1: ids.append(line) if lineno == 4: sizes.append(line[:6]) if line == "$$$$": lineno = 0 return ids, sizes def test_fragment_sdf_all(self): output, ignore = run("../sample_files/na_clustered_3D_MM_1.sdf --output-format fragment-sdf --output-all --save-counts-tag my-mcs-counts") ids, sizes = self._get_sdf_info(output) self.assertEqual(len(ids), len(na_clustered_3D_MM_1_ids)) for i, (id, expected_id) in enumerate(zip(ids, na_clustered_3D_MM_1_ids)): self.assertEqual(id, expected_id, "%r != %r (%d)" % (id, expected_id, i)) x = set(sizes) self.assertEqual(len(x), 1, x) self.assertEqual(list(x)[0], " 4 3") self.assertEqual(output.count("\n1 4 3"), len(ids)) def test_complete_sdf_all(self): output, ignore = run("../sample_files/na_clustered_3D_MM_1.sdf --output-format complete-sdf --output-all --save-counts-tag mcs-counts") ids, sizes = self._get_sdf_info(output) self.assertEqual(len(ids), len(na_clustered_3D_MM_1_ids)) for i, (id, expected_id) in enumerate(zip(ids, na_clustered_3D_MM_1_ids)): self.assertEqual(id, expected_id, "%r != %r (%d)" % (id, expected_id, i)) self.assertNotEqual(len(set(sizes)), 1) self.assertEqual(output.count(""), len(ids)) def test_fragment_tags(self): output, ignore = run("../sample_files/na_clustered_3D_MM_1.sdf --output-format fragment-sdf " "--save-counts-tag counts --save-smarts-tag smarts --save-smiles-tag smiles" ) assert "\n1 4 3\n" in output, output # These two are very hard to test given that the actual content might change # depending on the RDKit and fmcs version. assert "\n[" in output, output assert ("\nCCNc\n" in output or "\ncNCC\n" in output), output def test_complete_tags(self): output, ignore = run("../sample_files/na_clustered_3D_MM_1.sdf --output-format complete-sdf " "--save-counts-tag counts --save-smarts-tag smarts --save-smiles-tag smiles " "--save-atom-indices-tag blah" ) assert "\n1 4 3\n" in output, output # These two are very hard to test given that the actual content might change # depending on the RDKit and fmcs version. assert "\n[" in output, output assert ("\nCCNc\n" in output or "\ncNCC\n" in output), output assert "\n0 1 3 4\n" in output, output class TestModifyBondComparisons(unittest.TestCase): def test_default(self): confirm("../sample_files/pdgfrb_clustered_3D_MM_4.sdf", 11, 11) def test_complete_rings_only(self): confirm("../sample_files/pdgfrb_clustered_3D_MM_4.sdf --complete-rings-only", 7, 7) class TestVerbosity(unittest.TestCase): def test_verbose(self): output, errout = run("--verbose --timeout 1 ../tests/lengthy.smi") assert "Loaded 2 structures" in errout, errout assert "3 atoms 2 bonds" not in errout, errout assert "subgraphs enumerated" not in errout, errout assert "Total time" in errout, errout assert "seconds: " in errout, errout def test_verbose_verbose(self): output, errout = run("--verbose -v --timeout 1 ../tests/lengthy.smi") assert "Loaded 2 structures" in errout, errout assert "3 atoms 2 bonds" in errout, errout assert "subgraphs enumerated" in errout, errout assert "Total time" in errout, errout assert "seconds: " in errout, errout class TestSmilesIsotopes(unittest.TestCase): def test_smsd_arom(self): confirm("../sample_files/smsd_arom.smi", 6, 6) def test_smsd_arom_isotopes(self): # [9*]-[6*]-1-[6*]-[6*]-[6*]-[6*]-[6*]-1 7 atoms 7 bonds (complete search) output, errout = run("--atom-compare isotopes ../tests/smsd_arom_isotopes.smi") assert "7 atoms 7 bonds (complete search)" in output # Make sure it's giving me a halogen assert "[9*]" in output def test_smsd_arom_isotopes_smiles_fragments(self): output, errout = run("--atom-compare isotopes --output-all --output-format fragment-smiles ../tests/smsd_arom_isotopes.smi ") assert "BrC" in output, output assert "FC" in output, output assert len(output.splitlines()) == 5, output class TestSDFAtomClasses(unittest.TestCase): def test_atom_classes(self): output, errout = run("--atom-class-tag atom_classes ../tests/smsd_arom_atom_classes.sdf") assert "7 atoms 7 bonds (complete search)" in output # Make sure it's giving me a halogen assert "[9*]" in output def test_for_modified_class_tag_in_fragment(self): output, errout = run("--atom-class-tag atom_classes ../tests/smsd_arom_atom_classes.sdf " "--output-format fragment-sdf --save-smiles-tag SPAM") #assert "\n9 6 6 6 6 6 6\n" in output, output assert "\n6 6 6 6 6 6 9\n" in output, output assert "\nClC1CCCCC1\n" in output, output def test_for_indices_in_complete_sdf(self): output, errout = run("--atom-class-tag atom_classes ../tests/smsd_arom_atom_classes.sdf " "--output-format complete-sdf --save-smiles-tag SPAM " "--save-atom-indices-tag INDICES") assert "\n6 6 9 6 6 9 6 6\n" in output, output #assert "\n2 1 0 7 6 4 3\n" in output, output assert "\n0 1 3 4 6 7 2\n" in output, output assert "\nClC1CCCCC1\n" in output, output # TODO: --output if __name__ == "__main__": unittest.main() fmcs-1.0/sample_files/ace.sdf000644 000770 000024 00000162703 11757300706 016431 0ustar00dalkestaff000000 000000 CHEMBL1082433 SciTegic04101215362D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 8 16 1 0 16 17 1 0 17 5 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 M END > CHEMBL1082433 > O=C(CCC1CCN(Cc2ccccc2)CC1)c3ccccc3 > Acetylcholineesterase $$$$ CHEMBL1651128 SciTegic04101215362D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 8 16 1 0 16 17 1 0 17 5 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 21 1 0 27 28 2 0 28 18 1 0 M END > CHEMBL1651128 > O=C(CCC1CCN(Cc2ccccc2)CC1)c3ccc4OCCNCc4c3 > Acetylcholineesterase $$$$ CHEMBL75013 SciTegic04101215362D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 8 16 1 0 16 17 1 0 17 5 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 21 1 0 27 28 2 0 28 18 1 0 M END > CHEMBL75013 > O=C(CCC1CCN(Cc2ccccc2)CC1)c3ccc4CCCCNc4c3 > Acetylcholineesterase $$$$ CHEMBL1651134 SciTegic04101215362D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 16 1 0 26 28 1 0 28 18 2 0 28 23 1 0 11 29 1 0 29 30 1 0 30 8 1 0 6 31 2 0 31 2 1 0 M END > CHEMBL1651134 > Clc1cccc(CN2CCC(CCC(=O)c3cc4CCC(=O)n5ccc(c3)c45)CC2)c1 > Acetylcholineesterase $$$$ CHEMBL1084275 SciTegic04101215362D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 2 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 18 26 1 0 26 27 1 0 27 15 1 0 M END > CHEMBL1084275 > Cc1nc2ccc(cc2s1)C(=O)CCC3CCN(Cc4ccccc4)CC3 > Acetylcholineesterase $$$$ CHEMBL1083661 SciTegic04101215362D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 8 16 1 0 16 17 1 0 17 5 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 21 1 0 26 27 2 0 27 18 1 0 M END > CHEMBL1083661 > O=C(CCC1CCN(Cc2ccccc2)CC1)c3ccc4NCCCc4c3 > Acetylcholineesterase $$$$ CHEMBL1651132 SciTegic04101215362D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 16 1 0 26 28 1 0 28 18 2 0 28 23 1 0 11 29 1 0 29 30 1 0 30 8 1 0 6 31 2 0 31 2 1 0 M END > CHEMBL1651132 > Fc1cccc(CN2CCC(CCC(=O)c3cc4CCC(=O)n5ccc(c3)c45)CC2)c1 > Acetylcholineesterase $$$$ CHEMBL1651139 SciTegic04101215362D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 17 1 0 27 29 1 0 29 19 2 0 29 24 1 0 12 30 1 0 30 31 1 0 31 9 1 0 M END > CHEMBL1651139 > Oc1ccccc1CN2CCC(CCC(=O)c3cc4CCC(=O)n5ccc(c3)c45)CC2 > Acetylcholineesterase $$$$ CHEMBL1651248 SciTegic04101215362D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 15 1 0 25 27 1 0 27 17 2 0 27 22 1 0 10 28 1 0 28 29 1 0 29 7 1 0 5 30 1 0 30 31 2 0 31 2 1 0 M END > CHEMBL1651248 > Fc1ccc(CN2CCC(CCC(=O)c3cc4CCC(=O)n5ccc(c3)c45)CC2)cc1 > Acetylcholineesterase $$$$ CHEMBL1651135 SciTegic04101215362D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 15 1 0 25 27 1 0 27 17 2 0 27 22 1 0 10 28 1 0 28 29 1 0 29 7 1 0 5 30 1 0 30 31 2 0 31 2 1 0 M END > CHEMBL1651135 > Clc1ccc(CN2CCC(CCC(=O)c3cc4CCC(=O)n5ccc(c3)c45)CC2)cc1 > Acetylcholineesterase $$$$ CHEMBL1651125 SciTegic04101215362D 32 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 8 16 1 0 16 17 1 0 17 5 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 21 1 0 25 26 2 0 26 18 1 0 23 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 M END > CHEMBL1651125 > O=C(CCC1CCN(Cc2ccccc2)CC1)c3ccc4NC(Nc4c3)c5ccccc5 > Acetylcholineesterase $$$$ CHEMBL1196495 SciTegic04101215362D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 8 16 1 0 16 17 1 0 17 5 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 21 1 0 26 27 2 0 27 18 1 0 M END > CHEMBL1196495 > O=C(CCC1CCN(Cc2ccccc2)CC1)c3ccc4OCCOc4c3 > Acetylcholineesterase $$$$ CHEMBL1651250 SciTegic04101215362D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 5 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 17 1 0 27 29 1 0 29 19 2 0 29 24 1 0 12 30 1 0 30 31 1 0 31 9 1 0 7 32 1 0 32 33 2 0 33 4 1 0 M CHG 2 1 -1 2 1 M END > CHEMBL1651250 > [O-][N+](=O)c1ccc(CN2CCC(CCC(=O)c3cc4CCC(=O)n5ccc(c3)c45)CC2)cc1 > Acetylcholineesterase $$$$ CHEMBL1651141 SciTegic04101215362D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 5 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 19 1 0 29 31 1 0 31 21 2 0 31 26 1 0 14 32 1 0 32 33 1 0 33 11 1 0 M CHG 2 1 -1 2 1 M END > CHEMBL1651141 > [O-][N+](=O)c1ccccc1CN2CCC(CCC(=O)c3cc4CCC(=O)n5ccc(c3)c45)CC2 > Acetylcholineesterase $$$$ CHEMBL1651133 SciTegic04101215362D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 17 1 0 27 29 1 0 29 19 2 0 29 24 1 0 12 30 1 0 30 31 1 0 31 9 1 0 M END > CHEMBL1651133 > Clc1ccccc1CN2CCC(CCC(=O)c3cc4CCC(=O)n5ccc(c3)c45)CC2 > Acetylcholineesterase $$$$ CHEMBL1084790 SciTegic04101215362D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 2 1 0 6 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 18 26 1 0 26 27 1 0 27 15 1 0 M END > CHEMBL1084790 > Cc1nc2cc(ccc2[nH]1)C(=O)CCC3CCN(Cc4ccccc4)CC3 > Acetylcholineesterase $$$$ CHEMBL1651138 SciTegic04101215362D 32 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 16 1 0 26 28 1 0 28 18 2 0 28 23 1 0 11 29 1 0 29 30 1 0 30 8 1 0 6 31 1 0 31 32 2 0 32 3 1 0 M END > CHEMBL1651138 > COc1ccc(CN2CCC(CCC(=O)c3cc4CCC(=O)n5ccc(c3)c45)CC2)cc1 > Acetylcholineesterase $$$$ CHEMBL75110 SciTegic04101215362D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 8 16 1 0 16 17 1 0 17 5 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 21 1 0 25 26 2 0 26 18 1 0 M END > CHEMBL75110 > O=C(CCC1CCN(Cc2ccccc2)CC1)c3ccc4NCCc4c3 > Acetylcholineesterase $$$$ CHEMBL1651126 SciTegic04101215362D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 8 16 1 0 16 17 1 0 17 5 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 21 1 0 27 28 2 0 28 18 1 0 M END > CHEMBL1651126 > O=C(CCC1CCN(Cc2ccccc2)CC1)c3ccc4CCCNCc4c3 > Acetylcholineesterase $$$$ CHEMBL73593 SciTegic04101215362D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 8 16 1 0 16 17 1 0 17 5 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 21 1 0 26 27 2 0 27 18 1 0 M END > CHEMBL73593 > O=C(CCC1CCN(Cc2ccccc2)CC1)c3ccc4CCCNc4c3 > Acetylcholineesterase $$$$ CHEMBL1651140 SciTegic04101215362D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 16 1 0 26 28 1 0 28 18 2 0 28 23 1 0 11 29 1 0 29 30 1 0 30 8 1 0 6 31 2 0 31 2 1 0 M END > CHEMBL1651140 > Oc1cccc(CN2CCC(CCC(=O)c3cc4CCC(=O)n5ccc(c3)c45)CC2)c1 > Acetylcholineesterase $$$$ CHEMBL1651245 SciTegic04101215362D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 8 16 1 0 16 17 1 0 17 5 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 18 1 0 29 31 1 0 31 20 2 0 31 26 1 0 M END > CHEMBL1651245 > O=C(CCC1CCN(Cc2ccccc2)CC1)c3cc4CCCC(=O)N5CCc(c3)c45 > Acetylcholineesterase $$$$ CHEMBL1651129 SciTegic04101215362D 30 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 8 16 1 0 16 17 1 0 17 5 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 2 0 29 18 1 0 28 30 1 0 30 20 2 0 30 24 1 0 M END > CHEMBL1651129 > O=C(CCC1CCN(Cc2ccccc2)CC1)c3cc4CCCN5C(=O)Cc(c3)c45 > Acetylcholineesterase $$$$ CHEMBL1651131 SciTegic04101215362D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 17 1 0 27 29 1 0 29 19 2 0 29 24 1 0 12 30 1 0 30 31 1 0 31 9 1 0 M END > CHEMBL1651131 > Fc1ccccc1CN2CCC(CCC(=O)c3cc4CCC(=O)n5ccc(c3)c45)CC2 > Acetylcholineesterase $$$$ CHEMBL1651127 SciTegic04101215362D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 8 16 1 0 16 17 1 0 17 5 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 21 1 0 27 28 2 0 28 18 1 0 M END > CHEMBL1651127 > O=C(CCC1CCN(Cc2ccccc2)CC1)c3ccc4CCNCCc4c3 > Acetylcholineesterase $$$$ CHEMBL1651137 SciTegic04101215362D 32 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 17 1 0 27 29 1 0 29 19 2 0 29 24 1 0 12 30 1 0 30 31 1 0 31 9 1 0 7 32 2 0 32 3 1 0 M END > CHEMBL1651137 > COc1cccc(CN2CCC(CCC(=O)c3cc4CCC(=O)n5ccc(c3)c45)CC2)c1 > Acetylcholineesterase $$$$ CHEMBL1651244 SciTegic04101215362D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 8 16 1 0 16 17 1 0 17 5 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 18 1 0 29 31 1 0 31 20 2 0 31 24 1 0 M END > CHEMBL1651244 > O=C(CCC1CCN(Cc2ccccc2)CC1)c3cc4CCCN5C(=O)CCc(c3)c45 > Acetylcholineesterase $$$$ CHEMBL1651136 SciTegic04101215362D 32 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 18 1 0 28 30 1 0 30 20 2 0 30 25 1 0 13 31 1 0 31 32 1 0 32 10 1 0 M END > CHEMBL1651136 > COc1ccccc1CN2CCC(CCC(=O)c3cc4CCC(=O)n5ccc(c3)c45)CC2 > Acetylcholineesterase $$$$ CHEMBL1651249 SciTegic04101215362D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 15 1 0 25 27 1 0 27 17 2 0 27 22 1 0 10 28 1 0 28 29 1 0 29 7 1 0 5 30 1 0 30 31 2 0 31 2 1 0 M END > CHEMBL1651249 > Oc1ccc(CN2CCC(CCC(=O)c3cc4CCC(=O)n5ccc(c3)c45)CC2)cc1 > Acetylcholineesterase $$$$ CHEMBL1651130 SciTegic04101215362D 30 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 8 16 1 0 16 17 1 0 17 5 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 18 1 0 28 30 1 0 30 20 2 0 30 23 1 0 M END > CHEMBL1651130 > O=C(CCC1CCN(Cc2ccccc2)CC1)c3cc4CCN5C(=O)CCc(c3)c45 > Acetylcholineesterase $$$$ CHEMBL1651243 SciTegic04101215362D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 5 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 18 1 0 28 30 1 0 30 20 2 0 30 25 1 0 13 31 1 0 31 32 1 0 32 10 1 0 8 33 2 0 33 4 1 0 M CHG 2 1 -1 2 1 M END > CHEMBL1651243 > [O-][N+](=O)c1cccc(CN2CCC(CCC(=O)c3cc4CCC(=O)n5ccc(c3)c45)CC2)c1 > Acetylcholineesterase $$$$ CHEMBL1082435 SciTegic04101215362D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 3 1 0 12 7 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 20 28 1 0 28 29 1 0 29 17 1 0 M END > CHEMBL1082435 > CCn1c(C)nc2cc(ccc12)C(=O)CCC3CCN(Cc4ccccc4)CC3 > Acetylcholineesterase $$$$ fmcs-1.0/sample_files/ache_clustered_3D_MM_10.sdf000755 000770 000024 00000265146 11754344113 022077 0ustar00dalkestaff000000 000000 ZINC03814292 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 7.3244 -0.1255 1.1619 C 0 0 0 0 0 0 6.7017 -1.3608 0.9022 C 0 0 0 0 0 0 5.5759 -1.4195 0.0587 C 0 0 0 0 0 0 5.0662 -0.2387 -0.5251 C 0 0 0 0 0 0 5.6995 0.9976 -0.2694 C 0 0 0 0 0 0 6.8256 1.0522 0.5743 C 0 0 0 0 0 0 3.8416 -0.2928 -1.4182 C 0 0 0 0 0 0 1.5207 0.5191 -1.6185 C 0 0 0 0 0 0 0.3191 1.1081 -0.8596 C 0 0 0 0 0 0 -0.1801 0.1358 0.2254 C 0 0 0 0 0 0 0.9911 -0.2004 1.1635 C 0 0 0 0 0 0 2.1904 -0.7662 0.3806 C 0 0 0 0 0 0 -1.4048 0.6655 1.0098 C 0 0 0 0 0 0 -2.6458 1.0832 0.1762 C 0 0 2 0 0 0 -3.8425 1.5208 1.0677 C 0 0 0 0 0 0 -4.9947 0.6593 0.6181 C 0 0 0 0 0 0 -6.3090 0.6782 1.1190 C 0 0 0 0 0 0 -7.2497 -0.2173 0.5628 C 0 0 0 0 0 0 -6.8738 -1.1079 -0.4713 C 0 0 0 0 0 0 -5.5499 -1.1150 -0.9638 C 0 0 0 0 0 0 -4.6283 -0.2170 -0.3969 C 0 0 0 0 0 0 -3.2184 -0.0259 -0.7284 C 0 0 0 0 0 0 -2.5609 -0.6111 -1.5899 O 0 0 0 0 0 0 2.6308 0.1686 -0.6929 N 0 3 0 0 0 0 8.1930 -0.0831 1.8052 H 0 0 0 0 0 0 7.0964 -2.2640 1.3476 H 0 0 0 0 0 0 5.1182 -2.3801 -0.1340 H 0 0 0 0 0 0 5.3432 1.9134 -0.7199 H 0 0 0 0 0 0 7.3170 1.9962 0.7680 H 0 0 0 0 0 0 4.0333 0.3468 -2.2820 H 0 0 0 0 0 0 3.6949 -1.3018 -1.8090 H 0 0 0 0 0 0 1.8649 1.2437 -2.3586 H 0 0 0 0 0 0 1.2079 -0.3688 -2.1726 H 0 0 0 0 0 0 0.5822 2.0692 -0.4143 H 0 0 0 0 0 0 -0.4757 1.3139 -1.5784 H 0 0 0 0 0 0 -0.4679 -0.7993 -0.2575 H 0 0 0 0 0 0 1.2935 0.6869 1.7229 H 0 0 0 0 0 0 0.6704 -0.9307 1.9092 H 0 0 0 0 0 0 1.9264 -1.7312 -0.0567 H 0 0 0 0 0 0 3.0049 -0.9541 1.0818 H 0 0 0 0 0 0 -1.7140 -0.0988 1.7255 H 0 0 0 0 0 0 -1.1000 1.5224 1.6121 H 0 0 0 0 0 0 -2.3855 1.9142 -0.4785 H 0 0 0 0 0 0 -3.6573 1.3562 2.1299 H 0 0 0 0 0 0 -4.0845 2.5745 0.9233 H 0 0 0 0 0 0 -6.5977 1.3578 1.9083 H 0 0 0 0 0 0 -8.2665 -0.2223 0.9294 H 0 0 0 0 0 0 -7.6058 -1.7858 -0.8873 H 0 0 0 0 0 0 -5.2521 -1.7889 -1.7548 H 0 0 0 0 0 0 2.9072 1.0229 -0.2296 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 24 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 24 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 50 1 0 0 0 M CHG 1 24 1 M END > ache_clustered_3D_MM.sdf > ZINC03814292 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 14_R_22_15_13_43 > 64.8287 > 7.6084e-05 > 1 $$$$ ZINC03814276 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 6.0524 3.2564 -0.2414 C 0 0 0 0 0 0 4.9412 2.3754 -0.1583 O 0 0 0 0 0 0 5.1944 1.0478 0.1062 C 0 0 0 0 0 0 6.4871 0.4857 0.2884 C 0 0 0 0 0 0 6.6476 -0.8963 0.5515 C 0 0 0 0 0 0 5.5244 -1.7466 0.6403 C 0 0 0 0 0 0 4.2531 -1.1765 0.4625 C 0 0 0 0 0 0 4.0923 0.1791 0.2014 C 0 0 0 0 0 0 2.6427 0.5538 0.0313 C 0 0 0 0 0 0 1.8593 -0.7580 0.3093 C 0 0 2 0 0 0 2.9460 -1.8280 0.5038 C 0 0 0 0 0 0 2.6999 -3.0221 0.6602 O 0 0 0 0 0 0 0.8520 -1.1487 -0.7959 C 0 0 0 0 0 0 -0.3707 -0.2141 -0.9161 C 0 0 0 0 0 0 -1.2830 -0.2763 0.3249 C 0 0 0 0 0 0 -2.5398 0.5974 0.1595 C 0 0 0 0 0 0 -2.4533 0.3206 -2.2869 C 0 0 0 0 0 0 -1.2008 -0.5645 -2.1646 C 0 0 0 0 0 0 -4.5823 0.9615 -1.2142 C 0 0 0 0 0 0 -5.5823 0.5271 -0.1601 C 0 0 0 0 0 0 -6.2661 -0.7008 -0.2992 C 0 0 0 0 0 0 -7.1807 -1.1148 0.6881 C 0 0 0 0 0 0 -7.4181 -0.3042 1.8141 C 0 0 0 0 0 0 -6.7457 0.9246 1.9517 C 0 0 0 0 0 0 -5.8307 1.3421 0.9664 C 0 0 0 0 0 0 -3.2987 0.2292 -1.0676 N 0 3 0 0 0 0 6.7265 2.9727 -1.0508 H 0 0 0 0 0 0 5.6979 4.2663 -0.4473 H 0 0 0 0 0 0 6.6079 3.2873 0.6970 H 0 0 0 0 0 0 7.3771 1.0935 0.2293 H 0 0 0 0 0 0 7.6394 -1.3042 0.6854 H 0 0 0 0 0 0 5.6347 -2.8036 0.8404 H 0 0 0 0 0 0 2.3755 1.3428 0.7347 H 0 0 0 0 0 0 2.4901 0.9287 -0.9812 H 0 0 0 0 0 0 1.3576 -0.6824 1.2729 H 0 0 0 0 0 0 1.3850 -1.1796 -1.7484 H 0 0 0 0 0 0 0.5074 -2.1710 -0.6260 H 0 0 0 0 0 0 -0.0084 0.8095 -1.0301 H 0 0 0 0 0 0 -1.5739 -1.3100 0.5228 H 0 0 0 0 0 0 -0.7397 0.0554 1.2110 H 0 0 0 0 0 0 -2.2585 1.6514 0.1179 H 0 0 0 0 0 0 -3.1637 0.4761 1.0463 H 0 0 0 0 0 0 -2.1615 1.3590 -2.4572 H 0 0 0 0 0 0 -3.0251 0.0084 -3.1628 H 0 0 0 0 0 0 -0.5873 -0.4487 -3.0606 H 0 0 0 0 0 0 -1.4910 -1.6167 -2.1362 H 0 0 0 0 0 0 -4.4178 2.0398 -1.1663 H 0 0 0 0 0 0 -5.0242 0.7603 -2.1920 H 0 0 0 0 0 0 -6.1107 -1.3347 -1.1611 H 0 0 0 0 0 0 -7.7103 -2.0522 0.5828 H 0 0 0 0 0 0 -8.1251 -0.6209 2.5690 H 0 0 0 0 0 0 -6.9406 1.5482 2.8138 H 0 0 0 0 0 0 -5.3316 2.2935 1.0885 H 0 0 0 0 0 0 -3.5577 -0.7421 -0.9604 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 26 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 M CHG 1 26 1 M END > ache_clustered_3D_MM.sdf > ZINC03814276 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_11_9_13_35 > 63.3336 > 5.67623e-05 > 1 $$$$ ZINC03814275 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -8.7098 0.3489 -0.5553 C 0 0 0 0 0 0 -7.7277 0.3299 0.4705 O 0 0 0 0 0 0 -6.4008 0.3176 0.1025 C 0 0 0 0 0 0 -5.9453 0.3067 -1.2473 C 0 0 0 0 0 0 -4.5642 0.2935 -1.5458 C 0 0 0 0 0 0 -3.6526 0.2910 -0.4770 C 0 0 0 0 0 0 -4.0844 0.3027 0.8421 C 0 0 0 0 0 0 -5.4555 0.3152 1.1535 C 0 0 0 0 0 0 -2.9349 0.2949 1.8169 C 0 0 0 0 0 0 -1.6589 0.2909 0.9279 C 0 0 2 0 0 0 -2.1918 0.2822 -0.5186 C 0 0 0 0 0 0 -1.4670 0.2886 -1.5139 O 0 0 0 0 0 0 -0.6982 -0.8784 1.2724 C 0 0 0 0 0 0 0.5777 -1.0137 0.4069 C 0 0 0 0 0 0 1.4583 -2.1837 0.8769 C 0 0 0 0 0 0 2.7051 -2.3345 -0.0138 C 0 0 0 0 0 0 2.6794 0.0843 -0.5071 C 0 0 0 0 0 0 1.4321 0.2673 0.3751 C 0 0 0 0 0 0 4.7629 -1.2353 -0.8200 C 0 0 0 0 0 0 5.7369 -0.1186 -0.4970 C 0 0 0 0 0 0 5.9106 0.9580 -1.3944 C 0 0 0 0 0 0 6.8020 2.0017 -1.0807 C 0 0 0 0 0 0 7.5257 1.9720 0.1261 C 0 0 0 0 0 0 7.3628 0.8960 1.0188 C 0 0 0 0 0 0 6.4717 -0.1493 0.7088 C 0 0 0 0 0 0 3.4980 -1.0766 -0.0587 N 0 3 0 0 0 0 -8.6185 1.2393 -1.1788 H 0 0 0 0 0 0 -8.6482 -0.5410 -1.1830 H 0 0 0 0 0 0 -9.7016 0.3644 -0.1034 H 0 0 0 0 0 0 -6.6395 0.3090 -2.0738 H 0 0 0 0 0 0 -4.2160 0.2873 -2.5689 H 0 0 0 0 0 0 -5.7913 0.3236 2.1806 H 0 0 0 0 0 0 -3.0049 -0.5865 2.4556 H 0 0 0 0 0 0 -2.9770 1.1803 2.4524 H 0 0 0 0 0 0 -1.1449 1.2417 1.0644 H 0 0 0 0 0 0 -1.2597 -1.8129 1.2110 H 0 0 0 0 0 0 -0.4103 -0.7798 2.3200 H 0 0 0 0 0 0 0.2711 -1.2465 -0.6139 H 0 0 0 0 0 0 0.8832 -3.1117 0.8538 H 0 0 0 0 0 0 1.7541 -2.0387 1.9176 H 0 0 0 0 0 0 2.4063 -2.6163 -1.0257 H 0 0 0 0 0 0 3.3205 -3.1506 0.3693 H 0 0 0 0 0 0 3.2665 1.0031 -0.4723 H 0 0 0 0 0 0 2.3790 -0.0544 -1.5478 H 0 0 0 0 0 0 0.8499 1.1009 -0.0210 H 0 0 0 0 0 0 1.7220 0.5541 1.3875 H 0 0 0 0 0 0 5.2455 -2.1800 -0.5621 H 0 0 0 0 0 0 4.5642 -1.2740 -1.8930 H 0 0 0 0 0 0 5.3708 0.9972 -2.3307 H 0 0 0 0 0 0 6.9394 2.8257 -1.7679 H 0 0 0 0 0 0 8.2147 2.7716 0.3627 H 0 0 0 0 0 0 7.9316 0.8734 1.9386 H 0 0 0 0 0 0 6.3737 -0.9715 1.4039 H 0 0 0 0 0 0 3.7818 -0.8733 0.8895 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 26 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 M CHG 1 26 1 M END > ache_clustered_3D_MM.sdf > ZINC03814275 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_11_9_13_35 > 66.4766 > 0.000138098 > 1 $$$$ ZINC03814274 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -8.4518 -1.3905 -0.3056 C 0 0 0 0 0 0 -7.1131 -1.4516 -0.7762 O 0 0 0 0 0 0 -6.1929 -0.5799 -0.2380 C 0 0 0 0 0 0 -6.4921 0.3741 0.7769 C 0 0 0 0 0 0 -5.4936 1.2373 1.2818 C 0 0 0 0 0 0 -4.1935 1.1337 0.7587 C 0 0 0 0 0 0 -3.8976 0.2051 -0.2297 C 0 0 0 0 0 0 -4.8769 -0.6606 -0.7443 C 0 0 0 0 0 0 -2.4891 0.3060 -0.5977 C 0 0 0 0 0 0 -1.8853 -0.3411 -1.4539 O 0 0 0 0 0 0 -1.8357 1.4108 0.2561 C 0 0 1 0 0 0 -2.9873 1.9467 1.1540 C 0 0 0 0 0 0 -0.6030 0.9508 1.0801 C 0 0 0 0 0 0 0.5673 0.3133 0.2927 C 0 0 0 0 0 0 1.1003 1.2066 -0.8430 C 0 0 0 0 0 0 2.2402 0.5085 -1.6046 C 0 0 0 0 0 0 2.8774 -0.7346 0.4319 C 0 0 0 0 0 0 1.7381 -0.0590 1.2174 C 0 0 0 0 0 0 4.5067 -0.4486 -1.4254 C 0 0 0 0 0 0 5.7559 -0.4398 -0.5656 C 0 0 0 0 0 0 6.2018 -1.6269 0.0565 C 0 0 0 0 0 0 7.3515 -1.6090 0.8692 C 0 0 0 0 0 0 8.0616 -0.4088 1.0598 C 0 0 0 0 0 0 7.6262 0.7743 0.4337 C 0 0 0 0 0 0 6.4766 0.7605 -0.3793 C 0 0 0 0 0 0 3.3492 0.1230 -0.6917 N 0 3 0 0 0 0 -9.0521 -2.1327 -0.8316 H 0 0 0 0 0 0 -8.5106 -1.6151 0.7602 H 0 0 0 0 0 0 -8.8972 -0.4129 -0.4951 H 0 0 0 0 0 0 -7.4869 0.4629 1.1862 H 0 0 0 0 0 0 -5.7303 1.9578 2.0518 H 0 0 0 0 0 0 -4.6287 -1.3756 -1.5157 H 0 0 0 0 0 0 -1.5417 2.2022 -0.4326 H 0 0 0 0 0 0 -2.7883 1.8113 2.2178 H 0 0 0 0 0 0 -3.1744 3.0060 0.9743 H 0 0 0 0 0 0 -0.9412 0.2370 1.8338 H 0 0 0 0 0 0 -0.2315 1.8107 1.6390 H 0 0 0 0 0 0 0.2100 -0.6206 -0.1438 H 0 0 0 0 0 0 1.4374 2.1650 -0.4444 H 0 0 0 0 0 0 0.3023 1.4362 -1.5510 H 0 0 0 0 0 0 2.6113 1.1779 -2.3829 H 0 0 0 0 0 0 1.8553 -0.3784 -2.1130 H 0 0 0 0 0 0 2.5401 -1.6977 0.0433 H 0 0 0 0 0 0 3.6962 -0.9461 1.1211 H 0 0 0 0 0 0 2.1114 0.8293 1.7305 H 0 0 0 0 0 0 1.3905 -0.7349 2.0013 H 0 0 0 0 0 0 4.7168 0.1402 -2.3205 H 0 0 0 0 0 0 4.2831 -1.4607 -1.7685 H 0 0 0 0 0 0 5.6764 -2.5616 -0.0831 H 0 0 0 0 0 0 7.6973 -2.5175 1.3437 H 0 0 0 0 0 0 8.9482 -0.3982 1.6793 H 0 0 0 0 0 0 8.1842 1.6902 0.5742 H 0 0 0 0 0 0 6.1697 1.6786 -0.8605 H 0 0 0 0 0 0 3.6939 0.9754 -0.2728 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 26 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 M CHG 1 26 1 M END > ache_clustered_3D_MM.sdf > ZINC03814274 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 11_R_9_12_13_33 > 61.299 > 9.08221e-05 > 1 $$$$ ZINC03814273 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -6.4676 -3.3496 -0.3578 C 0 0 0 0 0 0 -6.7196 -1.9869 -0.0527 O 0 0 0 0 0 0 -5.6548 -1.1118 0.0034 C 0 0 0 0 0 0 -4.3087 -1.5057 -0.2319 C 0 0 0 0 0 0 -3.2967 -0.5349 -0.1502 C 0 0 0 0 0 0 -3.5968 0.7881 0.1544 C 0 0 0 0 0 0 -4.9156 1.2051 0.3913 C 0 0 0 0 0 0 -5.9578 0.2425 0.3148 C 0 0 0 0 0 0 -7.2855 0.5479 0.5299 O 0 0 0 0 0 0 -7.6317 1.8881 0.8449 C 0 0 0 0 0 0 -2.3678 1.5852 0.1755 C 0 0 0 0 0 0 -2.2702 2.7888 0.4089 O 0 0 0 0 0 0 -1.2567 0.6656 -0.1400 C 0 0 0 0 0 0 0.0257 1.0739 -0.2041 C 0 0 0 0 0 0 1.2278 0.2003 -0.5213 C 0 0 0 0 0 0 2.2209 0.1855 0.6528 C 0 0 0 0 0 0 3.4826 -0.6317 0.3201 C 0 0 0 0 0 0 3.2086 -0.1368 -2.0815 C 0 0 0 0 0 0 1.9445 0.6919 -1.7899 C 0 0 0 0 0 0 5.4249 -0.8105 -1.2256 C 0 0 0 0 0 0 6.4905 -0.4396 -0.2124 C 0 0 0 0 0 0 6.8409 -1.3412 0.8168 C 0 0 0 0 0 0 7.8170 -0.9836 1.7663 C 0 0 0 0 0 0 8.4491 0.2716 1.6893 C 0 0 0 0 0 0 8.1099 1.1690 0.6594 C 0 0 0 0 0 0 7.1339 0.8152 -0.2918 C 0 0 0 0 0 0 -1.8168 -0.7345 -0.3614 C 0 0 0 0 0 0 4.1391 -0.1326 -0.9209 N 0 3 0 0 0 0 -5.8211 -3.8126 0.3888 H 0 0 0 0 0 0 -7.4108 -3.8960 -0.3601 H 0 0 0 0 0 0 -6.0205 -3.4611 -1.3464 H 0 0 0 0 0 0 -4.0445 -2.5242 -0.4702 H 0 0 0 0 0 0 -5.0989 2.2433 0.6244 H 0 0 0 0 0 0 -8.7107 1.9563 0.9835 H 0 0 0 0 0 0 -7.1597 2.2149 1.7724 H 0 0 0 0 0 0 -7.3599 2.5707 0.0387 H 0 0 0 0 0 0 0.2350 2.1195 -0.0139 H 0 0 0 0 0 0 0.8803 -0.8200 -0.6931 H 0 0 0 0 0 0 1.7390 -0.2314 1.5397 H 0 0 0 0 0 0 2.5027 1.2063 0.9191 H 0 0 0 0 0 0 3.2246 -1.6861 0.2036 H 0 0 0 0 0 0 4.1675 -0.5701 1.1671 H 0 0 0 0 0 0 3.7073 0.2730 -2.9620 H 0 0 0 0 0 0 2.9322 -1.1639 -2.3284 H 0 0 0 0 0 0 1.2652 0.6360 -2.6432 H 0 0 0 0 0 0 2.2086 1.7465 -1.6869 H 0 0 0 0 0 0 5.7874 -0.5113 -2.2111 H 0 0 0 0 0 0 5.2901 -1.8934 -1.2625 H 0 0 0 0 0 0 6.3744 -2.3140 0.8903 H 0 0 0 0 0 0 8.0902 -1.6734 2.5536 H 0 0 0 0 0 0 9.2032 0.5424 2.4160 H 0 0 0 0 0 0 8.6089 2.1269 0.5990 H 0 0 0 0 0 0 6.9005 1.5162 -1.0811 H 0 0 0 0 0 0 -1.6154 -1.0872 -1.3733 H 0 0 0 0 0 0 -1.4152 -1.4420 0.3646 H 0 0 0 0 0 0 4.3848 0.8318 -0.7435 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 27 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 28 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 M CHG 1 28 1 M END > ache_clustered_3D_MM.sdf > ZINC03814273 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 65.1008 > 6.09578e-05 > 1 $$$$ ZINC03814279 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -6.9651 -2.8732 -0.0938 C 0 0 0 0 0 0 -5.5839 -2.5433 -0.0614 O 0 0 0 0 0 0 -5.2413 -1.2208 0.1095 C 0 0 0 0 0 0 -6.1650 -0.1523 0.2363 C 0 0 0 0 0 0 -5.7170 1.1783 0.4065 C 0 0 0 0 0 0 -4.3311 1.4856 0.4563 C 0 0 0 0 0 0 -3.4307 0.4071 0.3283 C 0 0 0 0 0 0 -3.8742 -0.9017 0.1609 C 0 0 0 0 0 0 -2.7382 -1.8847 0.0432 C 0 0 0 0 0 0 -1.4523 -1.0269 0.1589 C 0 0 2 0 0 0 -1.9628 0.4142 0.3483 C 0 0 0 0 0 0 -1.2029 1.3703 0.5106 O 0 0 0 0 0 0 -0.4973 -1.2244 -1.0490 C 0 0 0 0 0 0 0.7814 -0.3533 -1.0783 C 0 0 0 0 0 0 1.6386 -0.4836 0.1944 C 0 0 0 0 0 0 2.8793 0.4229 0.1229 C 0 0 0 0 0 0 2.9016 0.2376 -2.3396 C 0 0 0 0 0 0 1.6596 -0.6716 -2.2994 C 0 0 0 0 0 0 4.9556 0.9161 -1.1509 C 0 0 0 0 0 0 5.9370 0.4604 -0.0883 C 0 0 0 0 0 0 6.1067 1.2123 1.0952 C 0 0 0 0 0 0 7.0053 0.7746 2.0869 C 0 0 0 0 0 0 7.7400 -0.4111 1.8989 C 0 0 0 0 0 0 7.5810 -1.1583 0.7167 C 0 0 0 0 0 0 6.6827 -0.7241 -0.2771 C 0 0 0 0 0 0 -3.8278 2.7588 0.6171 O 0 0 0 0 0 0 -4.7461 3.8289 0.7863 C 0 0 0 0 0 0 3.6973 0.1305 -1.0871 N 0 3 0 0 0 0 -7.0757 -3.9496 -0.2243 H 0 0 0 0 0 0 -7.4620 -2.6019 0.8387 H 0 0 0 0 0 0 -7.4718 -2.3865 -0.9282 H 0 0 0 0 0 0 -7.2299 -0.3255 0.2058 H 0 0 0 0 0 0 -6.4663 1.9497 0.4965 H 0 0 0 0 0 0 -2.8122 -2.4110 -0.9092 H 0 0 0 0 0 0 -2.8029 -2.6230 0.8433 H 0 0 0 0 0 0 -0.9401 -1.3004 1.0807 H 0 0 0 0 0 0 -1.0615 -1.0419 -1.9658 H 0 0 0 0 0 0 -0.2139 -2.2772 -1.0856 H 0 0 0 0 0 0 0.4763 0.6891 -1.1812 H 0 0 0 0 0 0 1.9346 -1.5230 0.3472 H 0 0 0 0 0 0 1.0576 -0.2019 1.0740 H 0 0 0 0 0 0 3.4689 0.2758 1.0288 H 0 0 0 0 0 0 2.5712 1.4705 0.1180 H 0 0 0 0 0 0 2.5965 1.2751 -2.4926 H 0 0 0 0 0 0 3.5173 -0.0371 -3.1980 H 0 0 0 0 0 0 1.9599 -1.7210 -2.2853 H 0 0 0 0 0 0 1.0819 -0.5356 -3.2159 H 0 0 0 0 0 0 5.4360 0.7855 -2.1225 H 0 0 0 0 0 0 4.7485 1.9835 -1.0509 H 0 0 0 0 0 0 5.5581 2.1301 1.2569 H 0 0 0 0 0 0 7.1393 1.3504 2.9927 H 0 0 0 0 0 0 8.4342 -0.7427 2.6591 H 0 0 0 0 0 0 8.1579 -2.0620 0.5735 H 0 0 0 0 0 0 6.5875 -1.3078 -1.1821 H 0 0 0 0 0 0 -5.3847 3.9488 -0.0899 H 0 0 0 0 0 0 -5.3679 3.6855 1.6710 H 0 0 0 0 0 0 -4.1936 4.7589 0.9201 H 0 0 0 0 0 0 3.9884 -0.8335 -1.0048 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 28 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 M CHG 1 28 1 M END > ache_clustered_3D_MM.sdf > ZINC03814279 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_11_9_13_36 > 63.5124 > 7.9796e-05 > 1 $$$$ ZINC03814277 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -8.0217 0.6346 0.6543 C 0 0 0 0 0 0 -6.6678 1.0642 0.6421 O 0 0 0 0 0 0 -5.6775 0.1531 0.3358 C 0 0 0 0 0 0 -5.9678 -1.1960 -0.0200 C 0 0 0 0 0 0 -4.9411 -2.1240 -0.2872 C 0 0 0 0 0 0 -3.6114 -1.6906 -0.1885 C 0 0 0 0 0 0 -3.3093 -0.3766 0.1505 C 0 0 0 0 0 0 -4.3168 0.5794 0.4031 C 0 0 0 0 0 0 -3.9239 1.8577 0.7387 O 0 0 0 0 0 0 -4.6695 2.9418 0.2027 C 0 0 0 0 0 0 -1.8505 -0.2150 0.1825 C 0 0 0 0 0 0 -1.1950 0.7920 0.4540 O 0 0 0 0 0 0 -1.1922 -1.5653 -0.1629 C 0 0 1 0 0 0 -2.3808 -2.5272 -0.4239 C 0 0 0 0 0 0 -0.1888 -1.5196 -1.3475 C 0 0 0 0 0 0 0.9937 -0.5282 -1.2251 C 0 0 0 0 0 0 1.8194 -0.7149 0.0615 C 0 0 0 0 0 0 2.9556 0.3186 0.1455 C 0 0 0 0 0 0 3.0770 0.4184 -2.3194 C 0 0 0 0 0 0 1.9400 -0.6140 -2.4338 C 0 0 0 0 0 0 5.0040 1.1718 -0.9733 C 0 0 0 0 0 0 5.9961 0.7033 0.0736 C 0 0 0 0 0 0 6.0436 1.3262 1.3403 C 0 0 0 0 0 0 6.9537 0.8748 2.3153 C 0 0 0 0 0 0 7.8216 -0.1954 2.0279 C 0 0 0 0 0 0 7.7842 -0.8126 0.7635 C 0 0 0 0 0 0 6.8749 -0.3645 -0.2139 C 0 0 0 0 0 0 3.8390 0.2546 -1.0521 N 0 3 0 0 0 0 -8.3448 0.3036 -0.3335 H 0 0 0 0 0 0 -8.1811 -0.1665 1.3774 H 0 0 0 0 0 0 -8.6594 1.4694 0.9447 H 0 0 0 0 0 0 -6.9837 -1.5530 -0.0874 H 0 0 0 0 0 0 -5.1788 -3.1447 -0.5514 H 0 0 0 0 0 0 -4.0156 3.8071 0.0969 H 0 0 0 0 0 0 -5.0806 2.7173 -0.7829 H 0 0 0 0 0 0 -5.4797 3.2286 0.8733 H 0 0 0 0 0 0 -0.6783 -1.8957 0.7392 H 0 0 0 0 0 0 -2.3918 -2.9134 -1.4439 H 0 0 0 0 0 0 -2.3662 -3.3753 0.2617 H 0 0 0 0 0 0 -0.7432 -1.2855 -2.2584 H 0 0 0 0 0 0 0.2036 -2.5267 -1.4949 H 0 0 0 0 0 0 0.5853 0.4834 -1.2268 H 0 0 0 0 0 0 2.2215 -1.7283 0.1105 H 0 0 0 0 0 0 1.1843 -0.5983 0.9411 H 0 0 0 0 0 0 3.5285 0.1311 1.0547 H 0 0 0 0 0 0 2.5353 1.3218 0.2433 H 0 0 0 0 0 0 2.6663 1.4291 -2.3719 H 0 0 0 0 0 0 3.7464 0.3084 -3.1746 H 0 0 0 0 0 0 2.3513 -1.6213 -2.5209 H 0 0 0 0 0 0 1.3809 -0.4356 -3.3546 H 0 0 0 0 0 0 5.5259 1.2061 -1.9316 H 0 0 0 0 0 0 4.6772 2.1924 -0.7641 H 0 0 0 0 0 0 5.3914 2.1549 1.5798 H 0 0 0 0 0 0 6.9941 1.3523 3.2850 H 0 0 0 0 0 0 8.5242 -0.5368 2.7760 H 0 0 0 0 0 0 8.4627 -1.6263 0.5453 H 0 0 0 0 0 0 6.8740 -0.8455 -1.1820 H 0 0 0 0 0 0 4.2326 -0.6759 -1.0631 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 28 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 M CHG 1 28 1 M END > ache_clustered_3D_MM.sdf > ZINC03814277 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 13_R_11_14_15_37 > 73.6125 > 8.57037e-05 > 1 $$$$ ZINC03814278 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -8.3587 -0.1993 0.2062 C 0 0 0 0 0 0 -7.3129 -1.1589 0.2589 O 0 0 0 0 0 0 -6.0098 -0.7114 0.2525 C 0 0 0 0 0 0 -5.0090 -1.7026 0.3271 C 0 0 0 0 0 0 -3.6601 -1.3130 0.3243 C 0 0 0 0 0 0 -3.2973 0.0275 0.2484 C 0 0 0 0 0 0 -4.2645 1.0520 0.1719 C 0 0 0 0 0 0 -5.6320 0.6594 0.1748 C 0 0 0 0 0 0 -3.8354 2.3607 0.0961 O 0 0 0 0 0 0 -4.8109 3.3924 0.0670 C 0 0 0 0 0 0 -1.8318 0.1285 0.2709 C 0 0 0 0 0 0 -1.1316 1.1421 0.2573 O 0 0 0 0 0 0 -1.2366 -1.2909 0.3509 C 0 0 1 0 0 0 -2.4688 -2.2326 0.3934 C 0 0 0 0 0 0 -0.2550 -1.6488 -0.7978 C 0 0 0 0 0 0 0.9684 -0.7199 -0.9868 C 0 0 0 0 0 0 1.8800 -1.2023 -2.1271 C 0 0 0 0 0 0 3.0632 -0.2389 -2.3346 C 0 0 0 0 0 0 2.9987 0.3968 0.0510 C 0 0 0 0 0 0 1.8165 -0.5583 0.2885 C 0 0 0 0 0 0 5.0552 0.7789 -1.2913 C 0 0 0 0 0 0 6.0502 0.5917 -0.1623 C 0 0 0 0 0 0 6.8719 -0.5566 -0.1283 C 0 0 0 0 0 0 7.7835 -0.7408 0.9290 C 0 0 0 0 0 0 7.8801 0.2205 1.9526 C 0 0 0 0 0 0 7.0694 1.3705 1.9176 C 0 0 0 0 0 0 6.1572 1.5586 0.8616 C 0 0 0 0 0 0 3.8485 -0.0609 -1.0836 N 0 3 0 0 0 0 -9.3195 -0.7135 0.2301 H 0 0 0 0 0 0 -8.3254 0.4751 1.0629 H 0 0 0 0 0 0 -8.3201 0.3826 -0.7157 H 0 0 0 0 0 0 -5.2856 -2.7458 0.3858 H 0 0 0 0 0 0 -6.3987 1.4136 0.1158 H 0 0 0 0 0 0 -4.3097 4.3596 0.0315 H 0 0 0 0 0 0 -5.4441 3.3177 -0.8180 H 0 0 0 0 0 0 -5.4345 3.3779 0.9619 H 0 0 0 0 0 0 -0.7207 -1.3584 1.3081 H 0 0 0 0 0 0 -2.4952 -2.9289 -0.4457 H 0 0 0 0 0 0 -2.4967 -2.8119 1.3172 H 0 0 0 0 0 0 -0.8170 -1.6748 -1.7335 H 0 0 0 0 0 0 0.0930 -2.6701 -0.6377 H 0 0 0 0 0 0 0.6013 0.2643 -1.2817 H 0 0 0 0 0 0 1.3065 -1.2754 -3.0533 H 0 0 0 0 0 0 2.2451 -2.2096 -1.9182 H 0 0 0 0 0 0 2.6957 0.7307 -2.6778 H 0 0 0 0 0 0 3.7055 -0.6280 -3.1267 H 0 0 0 0 0 0 3.5852 0.4575 0.9688 H 0 0 0 0 0 0 2.6257 1.4037 -0.1477 H 0 0 0 0 0 0 1.2083 -0.1568 1.1006 H 0 0 0 0 0 0 2.1752 -1.5305 0.6309 H 0 0 0 0 0 0 4.7797 1.8308 -1.3909 H 0 0 0 0 0 0 5.5549 0.5023 -2.2218 H 0 0 0 0 0 0 6.8253 -1.3021 -0.9098 H 0 0 0 0 0 0 8.4185 -1.6161 0.9558 H 0 0 0 0 0 0 8.5846 0.0806 2.7614 H 0 0 0 0 0 0 7.1554 2.1111 2.7013 H 0 0 0 0 0 0 5.5496 2.4531 0.8505 H 0 0 0 0 0 0 4.1994 -0.9721 -0.8240 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 28 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 M CHG 1 28 1 M END > ache_clustered_3D_MM.sdf > ZINC03814278 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 13_R_11_14_15_37 > 74.9061 > 9.45579e-05 > 1 $$$$ ZINC03814280 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -8.1259 -0.7560 -0.9351 C 0 0 0 0 0 0 -7.2150 0.0793 -0.2350 O 0 0 0 0 0 0 -5.8600 -0.0798 -0.4439 C 0 0 0 0 0 0 -5.3396 -1.0672 -1.3326 C 0 0 0 0 0 0 -3.9504 -1.2467 -1.5029 C 0 0 0 0 0 0 -3.0846 -0.4269 -0.7660 C 0 0 0 0 0 0 -3.5703 0.5438 0.0966 C 0 0 0 0 0 0 -4.9496 0.7566 0.2741 C 0 0 0 0 0 0 -5.2971 1.7500 1.1649 O 0 0 0 0 0 0 -6.5010 2.4696 0.9400 C 0 0 0 0 0 0 -2.4579 1.2996 0.7789 C 0 0 0 0 0 0 -1.1474 0.6761 0.2244 C 0 0 2 0 0 0 -1.6241 -0.4157 -0.7522 C 0 0 0 0 0 0 -0.8609 -1.1259 -1.4074 O 0 0 0 0 0 0 -0.2089 0.1717 1.3524 C 0 0 0 0 0 0 1.1036 -0.5200 0.9128 C 0 0 0 0 0 0 1.9540 -0.9367 2.1245 C 0 0 0 0 0 0 3.2417 -1.6544 1.6811 C 0 0 0 0 0 0 3.2535 -0.3857 -0.4363 C 0 0 0 0 0 0 1.9655 0.3477 -0.0232 C 0 0 0 0 0 0 5.3432 -1.4375 0.4047 C 0 0 0 0 0 0 6.3054 -0.4133 -0.1656 C 0 0 0 0 0 0 6.9781 0.4805 0.6967 C 0 0 0 0 0 0 7.8578 1.4441 0.1672 C 0 0 0 0 0 0 8.0711 1.5166 -1.2222 C 0 0 0 0 0 0 7.4096 0.6218 -2.0840 C 0 0 0 0 0 0 6.5297 -0.3435 -1.5583 C 0 0 0 0 0 0 4.0425 -0.8117 0.7531 N 0 3 0 0 0 0 -8.0419 -0.6232 -2.0145 H 0 0 0 0 0 0 -7.9784 -1.8073 -0.6844 H 0 0 0 0 0 0 -9.1444 -0.4917 -0.6510 H 0 0 0 0 0 0 -5.9917 -1.7153 -1.8971 H 0 0 0 0 0 0 -3.5625 -1.9986 -2.1757 H 0 0 0 0 0 0 -6.4336 3.4407 1.4299 H 0 0 0 0 0 0 -6.6823 2.6496 -0.1208 H 0 0 0 0 0 0 -7.3563 1.9493 1.3715 H 0 0 0 0 0 0 -2.5559 1.1880 1.8595 H 0 0 0 0 0 0 -2.5312 2.3615 0.5411 H 0 0 0 0 0 0 -0.6356 1.4301 -0.3725 H 0 0 0 0 0 0 -0.7717 -0.5196 1.9830 H 0 0 0 0 0 0 0.0319 1.0204 1.9941 H 0 0 0 0 0 0 0.8424 -1.4384 0.3849 H 0 0 0 0 0 0 1.3755 -1.5989 2.7720 H 0 0 0 0 0 0 2.1999 -0.0629 2.7308 H 0 0 0 0 0 0 2.9911 -2.5998 1.1950 H 0 0 0 0 0 0 3.8331 -1.9039 2.5640 H 0 0 0 0 0 0 3.8430 0.2791 -1.0691 H 0 0 0 0 0 0 3.0038 -1.2564 -1.0462 H 0 0 0 0 0 0 1.4073 0.5988 -0.9266 H 0 0 0 0 0 0 2.2072 1.2973 0.4575 H 0 0 0 0 0 0 5.1983 -2.2615 -0.2969 H 0 0 0 0 0 0 5.8076 -1.8683 1.2939 H 0 0 0 0 0 0 6.8408 0.4356 1.7681 H 0 0 0 0 0 0 8.3792 2.1268 0.8246 H 0 0 0 0 0 0 8.7514 2.2536 -1.6273 H 0 0 0 0 0 0 7.5857 0.6752 -3.1500 H 0 0 0 0 0 0 6.0381 -1.0261 -2.2379 H 0 0 0 0 0 0 4.2792 0.0338 1.2532 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 28 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 M CHG 1 28 1 M END > ache_clustered_3D_MM.sdf > ZINC03814280 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 12_R_13_11_15_39 > 67.016 > 7.13912e-05 > 1 $$$$ ZINC03814283 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 7.4901 -2.6376 0.6571 C 0 0 0 0 0 0 7.2487 -1.2535 0.4555 O 0 0 0 0 0 0 5.9535 -0.8280 0.2486 C 0 0 0 0 0 0 4.8342 -1.7051 0.2506 C 0 0 0 0 0 0 3.5543 -1.1697 0.0295 C 0 0 0 0 0 0 3.3790 0.1873 -0.1893 C 0 0 0 0 0 0 4.4616 1.0802 -0.1905 C 0 0 0 0 0 0 5.7668 0.5645 0.0296 C 0 0 0 0 0 0 6.8982 1.3524 0.0459 O 0 0 0 0 0 0 6.7615 2.7473 -0.1798 C 0 0 0 0 0 0 1.9628 0.4724 -0.3843 C 0 0 0 0 0 0 1.4183 1.5671 -0.5001 O 0 0 0 0 0 0 1.1810 -0.8546 -0.3844 C 0 0 1 0 0 0 2.2472 -1.9192 0.0138 C 0 0 0 0 0 0 -0.0599 -0.8117 0.5492 C 0 0 0 0 0 0 -1.4801 0.7076 -0.8680 C 0 0 0 0 0 0 -2.8260 0.8371 -1.6049 C 0 0 0 0 0 0 -4.0197 0.6493 -0.6555 C 0 0 0 0 0 0 -3.8631 -0.6944 0.0808 C 0 0 0 0 0 0 -2.5078 -0.7833 0.7999 C 0 0 0 0 0 0 -5.3653 0.7735 -1.4017 C 0 0 0 0 0 0 -6.5642 0.6013 -0.4873 C 0 0 0 0 0 0 -7.3251 -0.5870 -0.5253 C 0 0 0 0 0 0 -8.4301 -0.7465 0.3332 C 0 0 0 0 0 0 -8.7801 0.2805 1.2305 C 0 0 0 0 0 0 -8.0266 1.4693 1.2674 C 0 0 0 0 0 0 -6.9213 1.6304 0.4097 C 0 0 0 0 0 0 -1.3684 -0.5897 -0.1400 N 0 3 0 0 0 0 7.1743 -3.2277 -0.2041 H 0 0 0 0 0 0 8.5599 -2.7984 0.7910 H 0 0 0 0 0 0 6.9881 -3.0038 1.5534 H 0 0 0 0 0 0 4.9423 -2.7656 0.4200 H 0 0 0 0 0 0 4.2757 2.1303 -0.3594 H 0 0 0 0 0 0 6.1427 3.2169 0.5858 H 0 0 0 0 0 0 7.7454 3.2147 -0.1392 H 0 0 0 0 0 0 6.3402 2.9531 -1.1647 H 0 0 0 0 0 0 0.8828 -1.0480 -1.4149 H 0 0 0 0 0 0 2.0767 -2.3466 1.0029 H 0 0 0 0 0 0 2.2920 -2.7360 -0.7082 H 0 0 0 0 0 0 0.0711 -0.0592 1.3309 H 0 0 0 0 0 0 -0.1256 -1.7648 1.0761 H 0 0 0 0 0 0 -0.6926 0.7919 -1.6163 H 0 0 0 0 0 0 -1.3507 1.5393 -0.1721 H 0 0 0 0 0 0 -2.8779 0.1088 -2.4163 H 0 0 0 0 0 0 -2.8842 1.8184 -2.0804 H 0 0 0 0 0 0 -3.9879 1.4476 0.0891 H 0 0 0 0 0 0 -4.6599 -0.8139 0.8178 H 0 0 0 0 0 0 -3.9775 -1.5226 -0.6206 H 0 0 0 0 0 0 -2.4628 -0.0340 1.5933 H 0 0 0 0 0 0 -2.4326 -1.7569 1.2878 H 0 0 0 0 0 0 -5.4420 1.7521 -1.8791 H 0 0 0 0 0 0 -5.4235 0.0425 -2.2097 H 0 0 0 0 0 0 -7.0729 -1.3810 -1.2132 H 0 0 0 0 0 0 -9.0162 -1.6541 0.3000 H 0 0 0 0 0 0 -9.6323 0.1601 1.8845 H 0 0 0 0 0 0 -8.3031 2.2604 1.9501 H 0 0 0 0 0 0 -6.3561 2.5508 0.4421 H 0 0 0 0 0 0 -1.4616 -1.3149 -0.8381 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 28 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 28 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 M CHG 1 28 1 M END > ache_clustered_3D_MM.sdf > ZINC03814283 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 13_S_11_15_14_37 > 69.4734 > 7.39685e-05 > 1 $$$$ ZINC03814284 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -7.7256 -1.5975 -0.9416 C 0 0 0 0 0 0 -7.1167 -0.3195 -0.8324 O 0 0 0 0 0 0 -5.7888 -0.2425 -0.4710 C 0 0 0 0 0 0 -4.9702 -1.3851 -0.2574 C 0 0 0 0 0 0 -3.6261 -1.1971 0.1055 C 0 0 0 0 0 0 -3.1034 0.0796 0.2570 C 0 0 0 0 0 0 -3.8835 1.2277 0.0488 C 0 0 0 0 0 0 -5.2457 1.0624 -0.3182 C 0 0 0 0 0 0 -6.1003 2.1191 -0.5476 O 0 0 0 0 0 0 -5.6340 3.4413 -0.3261 C 0 0 0 0 0 0 -1.6977 -0.0156 0.6189 C 0 0 0 0 0 0 -0.8454 0.8747 0.7001 O 0 0 0 0 0 0 -1.3235 -1.4962 0.7895 C 0 0 1 0 0 0 -2.5983 -2.2735 0.3556 C 0 0 0 0 0 0 -0.0326 -1.8756 0.0118 C 0 0 0 0 0 0 2.1308 -0.9219 -0.8080 C 0 0 0 0 0 0 3.2179 0.1490 -0.5439 C 0 0 0 0 0 0 2.8417 -0.0794 1.8870 C 0 0 0 0 0 0 1.7609 -1.1551 1.6125 C 0 0 0 0 0 0 4.9121 1.0070 1.0720 C 0 0 0 0 0 0 6.0962 0.7965 0.1511 C 0 0 0 0 0 0 6.2817 1.6312 -0.9735 C 0 0 0 0 0 0 7.3678 1.4127 -1.8422 C 0 0 0 0 0 0 8.2739 0.3662 -1.5889 C 0 0 0 0 0 0 8.1008 -0.4585 -0.4618 C 0 0 0 0 0 0 7.0158 -0.2444 0.4096 C 0 0 0 0 0 0 1.1198 -0.9576 0.2833 N 0 3 0 0 0 0 3.8559 -0.0058 0.7977 N 0 3 0 0 0 0 -7.6864 -2.1414 0.0030 H 0 0 0 0 0 0 -8.7761 -1.4719 -1.2045 H 0 0 0 0 0 0 -7.2604 -2.1957 -1.7259 H 0 0 0 0 0 0 -5.3552 -2.3876 -0.3704 H 0 0 0 0 0 0 -3.4379 2.2033 0.1708 H 0 0 0 0 0 0 -5.3098 3.5834 0.7056 H 0 0 0 0 0 0 -4.8176 3.6950 -1.0031 H 0 0 0 0 0 0 -6.4467 4.1431 -0.5144 H 0 0 0 0 0 0 -1.1806 -1.6534 1.8589 H 0 0 0 0 0 0 -2.4521 -2.8550 -0.5560 H 0 0 0 0 0 0 -2.9475 -2.9495 1.1381 H 0 0 0 0 0 0 -0.2691 -1.8420 -1.0543 H 0 0 0 0 0 0 0.2464 -2.9097 0.2231 H 0 0 0 0 0 0 1.6411 -0.7033 -1.7600 H 0 0 0 0 0 0 2.5883 -1.9078 -0.9182 H 0 0 0 0 0 0 2.7822 1.1476 -0.6256 H 0 0 0 0 0 0 3.9706 0.0810 -1.3322 H 0 0 0 0 0 0 3.3362 -0.2966 2.8367 H 0 0 0 0 0 0 2.3672 0.8978 2.0072 H 0 0 0 0 0 0 1.0069 -1.1090 2.4010 H 0 0 0 0 0 0 2.1987 -2.1545 1.6655 H 0 0 0 0 0 0 5.2701 0.9197 2.1004 H 0 0 0 0 0 0 4.5224 2.0221 0.9670 H 0 0 0 0 0 0 5.6113 2.4538 -1.1821 H 0 0 0 0 0 0 7.5213 2.0555 -2.6993 H 0 0 0 0 0 0 9.1156 0.2082 -2.2507 H 0 0 0 0 0 0 8.8165 -1.2458 -0.2634 H 0 0 0 0 0 0 6.9229 -0.8793 1.2798 H 0 0 0 0 0 0 0.6774 -0.0359 0.3054 H 0 0 0 0 0 0 4.3716 -0.8781 0.7870 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 27 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 28 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 27 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 M CHG 2 27 1 28 1 M END > ache_clustered_3D_MM.sdf > ZINC03814284 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 13_S_11_15_14_37 > 127.794 > 7.13589e-05 > 1 $$$$ ZINC03814291 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 6.5780 3.2561 0.3709 C 0 0 0 0 0 0 6.8041 1.8817 0.0997 O 0 0 0 0 0 0 5.7165 1.0385 0.0040 C 0 0 0 0 0 0 4.3728 1.4778 0.1504 C 0 0 0 0 0 0 3.3371 0.5369 0.0335 C 0 0 0 0 0 0 3.6042 -0.7988 -0.2186 C 0 0 0 0 0 0 4.9220 -1.2612 -0.3690 C 0 0 0 0 0 0 5.9910 -0.3317 -0.2556 C 0 0 0 0 0 0 7.3182 -0.6839 -0.3880 O 0 0 0 0 0 0 7.6419 -2.0454 -0.6234 C 0 0 0 0 0 0 2.3402 -1.6061 -0.3111 C 0 0 2 0 0 0 1.2302 -0.6267 0.1649 C 0 0 1 0 0 0 1.8615 0.7923 0.1602 C 0 0 0 0 0 0 -0.0691 -0.7509 -0.6566 C 0 0 0 0 0 0 -1.2733 0.0391 -0.0977 C 0 0 0 0 0 0 -1.7688 -0.5156 1.2539 C 0 0 0 0 0 0 -3.0182 0.2280 1.7570 C 0 0 0 0 0 0 -3.6798 0.7606 -0.5544 C 0 0 0 0 0 0 -2.4426 0.0255 -1.0997 C 0 0 0 0 0 0 -5.3740 0.7794 1.2681 C 0 0 0 0 0 0 -6.5576 0.3678 0.4141 C 0 0 0 0 0 0 -7.1124 1.2711 -0.5192 C 0 0 0 0 0 0 -8.1992 0.8769 -1.3229 C 0 0 0 0 0 0 -8.7380 -0.4171 -1.1948 C 0 0 0 0 0 0 -8.1943 -1.3171 -0.2591 C 0 0 0 0 0 0 -7.1071 -0.9266 0.5462 C 0 0 0 0 0 0 2.3463 -2.7584 0.5001 O 0 0 0 0 0 0 -4.1121 0.1912 0.7516 N 0 3 0 0 0 0 7.5360 3.7737 0.4193 H 0 0 0 0 0 0 5.9893 3.7267 -0.4175 H 0 0 0 0 0 0 6.0794 3.3965 1.3308 H 0 0 0 0 0 0 4.1264 2.5090 0.3491 H 0 0 0 0 0 0 5.0934 -2.3063 -0.5706 H 0 0 0 0 0 0 8.7250 -2.1496 -0.6885 H 0 0 0 0 0 0 7.2984 -2.6841 0.1913 H 0 0 0 0 0 0 7.2205 -2.3984 -1.5655 H 0 0 0 0 0 0 2.2013 -1.8899 -1.3558 H 0 0 0 0 0 0 1.0379 -0.8676 1.2105 H 0 0 0 0 0 0 1.5361 1.3825 -0.6970 H 0 0 0 0 0 0 1.6356 1.3462 1.0718 H 0 0 0 0 0 0 -0.3336 -1.8075 -0.7293 H 0 0 0 0 0 0 0.1403 -0.4312 -1.6789 H 0 0 0 0 0 0 -0.9646 1.0767 0.0437 H 0 0 0 0 0 0 -0.9876 -0.4300 2.0103 H 0 0 0 0 0 0 -1.9804 -1.5829 1.1637 H 0 0 0 0 0 0 -3.3520 -0.2298 2.6900 H 0 0 0 0 0 0 -2.7658 1.2646 1.9899 H 0 0 0 0 0 0 -4.4811 0.6815 -1.2906 H 0 0 0 0 0 0 -3.4633 1.8246 -0.4415 H 0 0 0 0 0 0 -2.7060 -1.0039 -1.3507 H 0 0 0 0 0 0 -2.1314 0.4901 -2.0375 H 0 0 0 0 0 0 -5.5646 0.4339 2.2861 H 0 0 0 0 0 0 -5.2981 1.8674 1.3210 H 0 0 0 0 0 0 -6.7199 2.2727 -0.6285 H 0 0 0 0 0 0 -8.6286 1.5677 -2.0359 H 0 0 0 0 0 0 -9.5768 -0.7164 -1.8087 H 0 0 0 0 0 0 -8.6214 -2.3056 -0.1571 H 0 0 0 0 0 0 -6.7156 -1.6310 1.2668 H 0 0 0 0 0 0 3.1330 -3.2481 0.3107 H 0 0 0 0 0 0 -4.3224 -0.7828 0.5818 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 28 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 58 1 0 0 0 27 59 1 0 0 0 28 60 1 0 0 0 M CHG 1 28 1 M END > ache_clustered_3D_MM.sdf > ZINC03814291 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 11_S_27_6_12_37 > 12_R_11_13_14_38 > 56.4456 > 5.03336e-05 > 1 $$$$ ZINC03779000 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -7.6669 1.9377 1.1580 C 0 0 0 0 0 0 -7.2691 0.6465 0.7234 O 0 0 0 0 0 0 -5.9536 0.4463 0.3604 C 0 0 0 0 0 0 -4.9642 1.4661 0.4182 C 0 0 0 0 0 0 -3.6505 1.1590 0.0267 C 0 0 0 0 0 0 -3.3167 -0.1142 -0.4086 C 0 0 0 0 0 0 -4.2701 -1.1417 -0.4784 C 0 0 0 0 0 0 -5.6064 -0.8576 -0.0883 C 0 0 0 0 0 0 -6.6179 -1.7945 -0.1177 O 0 0 0 0 0 0 -6.3214 -3.1010 -0.5866 C 0 0 0 0 0 0 -1.8992 -0.1637 -0.7538 C 0 0 0 0 0 0 -1.2654 -1.1230 -1.1944 O 0 0 0 0 0 0 -1.2831 1.2269 -0.5047 C 0 0 1 0 0 0 -2.4654 2.0907 0.0198 C 0 0 0 0 0 0 -0.0670 1.2346 0.4599 C 0 0 0 0 0 0 1.1394 0.3451 0.0736 C 0 0 0 0 0 0 2.2872 0.4769 1.0887 C 0 0 0 0 0 0 3.4686 -0.4400 0.7212 C 0 0 0 0 0 0 2.8724 -0.2875 -1.6699 C 0 0 0 0 0 0 1.6894 0.6375 -1.3349 C 0 0 0 0 0 0 5.1552 -0.9688 -1.0286 C 0 0 0 0 0 0 6.3725 -0.5201 -0.2431 C 0 0 0 0 0 0 6.8265 -1.2745 0.8612 C 0 0 0 0 0 0 7.9457 -0.8430 1.5986 C 0 0 0 0 0 0 8.6174 0.3389 1.2338 C 0 0 0 0 0 0 8.1741 1.0883 0.1279 C 0 0 0 0 0 0 7.0548 0.6603 -0.6116 C 0 0 0 0 0 0 3.9581 -0.1712 -0.6602 N 0 3 0 0 0 0 -7.1333 2.2367 2.0611 H 0 0 0 0 0 0 -7.5127 2.6861 0.3796 H 0 0 0 0 0 0 -8.7309 1.9239 1.3944 H 0 0 0 0 0 0 -5.1926 2.4659 0.7539 H 0 0 0 0 0 0 -3.9623 -2.1160 -0.8260 H 0 0 0 0 0 0 -5.5776 -3.5914 0.0426 H 0 0 0 0 0 0 -7.2274 -3.7062 -0.5571 H 0 0 0 0 0 0 -5.9703 -3.0843 -1.6192 H 0 0 0 0 0 0 -0.9824 1.6131 -1.4780 H 0 0 0 0 0 0 -2.2932 2.4701 1.0280 H 0 0 0 0 0 0 -2.6606 2.9407 -0.6352 H 0 0 0 0 0 0 -0.4134 0.9358 1.4513 H 0 0 0 0 0 0 0.2703 2.2664 0.5681 H 0 0 0 0 0 0 0.8153 -0.6962 0.1061 H 0 0 0 0 0 0 1.9292 0.2205 2.0879 H 0 0 0 0 0 0 2.6223 1.5142 1.1470 H 0 0 0 0 0 0 3.1680 -1.4860 0.8084 H 0 0 0 0 0 0 4.2678 -0.2838 1.4472 H 0 0 0 0 0 0 3.2539 -0.0338 -2.6607 H 0 0 0 0 0 0 2.5279 -1.3226 -1.7235 H 0 0 0 0 0 0 0.9105 0.4869 -2.0842 H 0 0 0 0 0 0 1.9888 1.6841 -1.4143 H 0 0 0 0 0 0 5.3818 -0.8453 -2.0894 H 0 0 0 0 0 0 4.9700 -2.0340 -0.8756 H 0 0 0 0 0 0 6.3308 -2.1899 1.1538 H 0 0 0 0 0 0 8.2979 -1.4209 2.4425 H 0 0 0 0 0 0 9.4809 0.6655 1.7975 H 0 0 0 0 0 0 8.7030 1.9887 -0.1545 H 0 0 0 0 0 0 6.7417 1.2453 -1.4651 H 0 0 0 0 0 0 4.2664 0.7911 -0.6699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 28 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 M CHG 1 28 1 M END > ache_clustered_3D_MM.sdf > ZINC03779000 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 13_R_11_14_15_37 > 68.6454 > 9.7225e-05 > 1 $$$$ ZINC03814285 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 6.4643 1.5553 -1.5114 C 0 0 0 0 0 0 6.8424 0.6064 -0.3841 C 0 0 0 0 0 0 7.9444 0.9390 0.4325 C 0 0 0 0 0 0 8.3502 0.0821 1.4715 C 0 0 0 0 0 0 7.6606 -1.1208 1.7003 C 0 0 0 0 0 0 6.5600 -1.4625 0.8939 C 0 0 0 0 0 0 6.1375 -0.6026 -0.1449 C 0 0 0 0 0 0 4.9247 -0.9938 -0.9726 C 0 0 0 0 0 0 2.6599 -0.2212 -1.5786 C 0 0 0 0 0 0 1.4841 0.6820 -1.1675 C 0 0 0 0 0 0 0.9050 0.2519 0.1933 C 0 0 0 0 0 0 2.0359 0.2583 1.2357 C 0 0 0 0 0 0 3.2109 -0.6333 0.7933 C 0 0 0 0 0 0 -0.2957 1.1147 0.6513 C 0 0 0 0 0 0 -1.4941 1.2284 -0.3287 C 0 0 2 0 0 0 -2.6739 2.0494 0.2653 C 0 0 0 0 0 0 -3.8712 1.1400 0.1542 C 0 0 0 0 0 0 -5.1873 1.4234 0.5552 C 0 0 0 0 0 0 -6.1889 0.4304 0.3733 C 0 0 0 0 0 0 -5.8511 -0.8233 -0.2063 C 0 0 0 0 0 0 -4.5122 -1.0843 -0.6032 C 0 0 0 0 0 0 -3.5467 -0.0844 -0.4090 C 0 0 0 0 0 0 -2.1242 -0.1181 -0.7353 C 0 0 0 0 0 0 -1.4954 -1.0347 -1.2649 O 0 0 0 0 0 0 -6.8743 -1.7366 -0.3515 O 0 0 0 0 0 0 -6.5868 -2.9904 -0.9513 C 0 0 0 0 0 0 -7.5077 0.6107 0.7345 O 0 0 0 0 0 0 -7.8958 1.8538 1.2987 C 0 0 0 0 0 0 3.7275 -0.2284 -0.5438 N 0 3 0 0 0 0 5.4549 1.9449 -1.3876 H 0 0 0 0 0 0 7.1388 2.4129 -1.5425 H 0 0 0 0 0 0 6.5400 1.0582 -2.4791 H 0 0 0 0 0 0 8.4995 1.8523 0.2651 H 0 0 0 0 0 0 9.2003 0.3434 2.0870 H 0 0 0 0 0 0 7.9835 -1.7826 2.4926 H 0 0 0 0 0 0 6.0498 -2.3962 1.0857 H 0 0 0 0 0 0 4.7371 -2.0666 -0.8956 H 0 0 0 0 0 0 5.1493 -0.8065 -2.0236 H 0 0 0 0 0 0 3.0635 0.1299 -2.5300 H 0 0 0 0 0 0 2.3027 -1.2396 -1.7470 H 0 0 0 0 0 0 1.7998 1.7262 -1.1311 H 0 0 0 0 0 0 0.7168 0.6233 -1.9411 H 0 0 0 0 0 0 0.5659 -0.7818 0.1107 H 0 0 0 0 0 0 2.3845 1.2782 1.4084 H 0 0 0 0 0 0 1.6564 -0.0960 2.1963 H 0 0 0 0 0 0 2.8948 -1.6780 0.7655 H 0 0 0 0 0 0 3.9999 -0.5659 1.5437 H 0 0 0 0 0 0 -0.6644 0.7183 1.5995 H 0 0 0 0 0 0 0.0540 2.1237 0.8740 H 0 0 0 0 0 0 -1.1704 1.7115 -1.2501 H 0 0 0 0 0 0 -2.5146 2.3174 1.3106 H 0 0 0 0 0 0 -2.8464 2.9667 -0.2989 H 0 0 0 0 0 0 -5.4083 2.3851 0.9919 H 0 0 0 0 0 0 -4.2113 -2.0206 -1.0478 H 0 0 0 0 0 0 -6.2175 -2.8700 -1.9705 H 0 0 0 0 0 0 -5.8606 -3.5555 -0.3657 H 0 0 0 0 0 0 -7.5010 -3.5819 -1.0006 H 0 0 0 0 0 0 -7.7184 2.6787 0.6074 H 0 0 0 0 0 0 -8.9638 1.8308 1.5155 H 0 0 0 0 0 0 -7.3740 2.0465 2.2369 H 0 0 0 0 0 0 4.0512 0.7234 -0.4444 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 29 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 28 60 1 0 0 0 29 61 1 0 0 0 M CHG 1 29 1 M END > ache_clustered_3D_MM.sdf > ZINC03814285 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 15_R_23_16_14_50 > 67.9796 > 6.35548e-05 > 1 $$$$ ZINC03814286 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 8.1870 2.1602 -1.9405 C 0 0 0 0 0 0 7.6599 1.0478 -1.0560 C 0 0 0 0 0 0 8.3087 -0.2029 -1.0398 C 0 0 0 0 0 0 7.8350 -1.2342 -0.2077 C 0 0 0 0 0 0 6.7075 -1.0218 0.6076 C 0 0 0 0 0 0 6.0484 0.2267 0.5899 C 0 0 0 0 0 0 6.5326 1.2630 -0.2380 C 0 0 0 0 0 0 4.8206 0.4472 1.4513 C 0 0 0 0 0 0 2.5154 -0.3509 1.8193 C 0 0 0 0 0 0 1.3296 -1.1139 1.2035 C 0 0 0 0 0 0 0.8166 -0.4087 -0.0659 C 0 0 0 0 0 0 1.9863 -0.2562 -1.0527 C 0 0 0 0 0 0 3.1697 0.4895 -0.4084 C 0 0 0 0 0 0 -0.3908 -1.1225 -0.7207 C 0 0 0 0 0 0 -1.6293 -1.3775 0.1796 C 0 0 2 0 0 0 -2.8084 -2.0272 -0.5992 C 0 0 0 0 0 0 -3.9821 -1.1129 -0.3551 C 0 0 0 0 0 0 -5.2893 -1.2671 -0.8458 C 0 0 0 0 0 0 -6.2678 -0.2915 -0.5099 C 0 0 0 0 0 0 -5.9165 0.8159 0.3099 C 0 0 0 0 0 0 -4.5871 0.9480 0.7931 C 0 0 0 0 0 0 -3.6443 -0.0307 0.4427 C 0 0 0 0 0 0 -2.2351 -0.1111 0.8156 C 0 0 0 0 0 0 -1.6011 0.6650 1.5309 O 0 0 0 0 0 0 -6.9175 1.7212 0.5937 O 0 0 0 0 0 0 -6.6175 2.8258 1.4329 C 0 0 0 0 0 0 -7.5762 -0.3519 -0.9420 O 0 0 0 0 0 0 -7.9784 -1.4508 -1.7453 C 0 0 0 0 0 0 3.6230 -0.1838 0.8411 N 0 3 0 0 0 0 8.9681 2.7164 -1.4210 H 0 0 0 0 0 0 8.6123 1.7570 -2.8604 H 0 0 0 0 0 0 7.3957 2.8577 -2.2162 H 0 0 0 0 0 0 9.1801 -0.3731 -1.6577 H 0 0 0 0 0 0 8.3474 -2.1866 -0.1929 H 0 0 0 0 0 0 6.3703 -1.8249 1.2478 H 0 0 0 0 0 0 6.0494 2.2303 -0.2502 H 0 0 0 0 0 0 5.0214 0.0118 2.4321 H 0 0 0 0 0 0 4.6526 1.5134 1.6162 H 0 0 0 0 0 0 2.8705 -0.8927 2.6978 H 0 0 0 0 0 0 2.1822 0.6284 2.1699 H 0 0 0 0 0 0 1.6146 -2.1425 0.9758 H 0 0 0 0 0 0 0.5351 -1.1768 1.9489 H 0 0 0 0 0 0 0.5058 0.6016 0.2045 H 0 0 0 0 0 0 2.3104 -1.2361 -1.4084 H 0 0 0 0 0 0 1.6552 0.2901 -1.9382 H 0 0 0 0 0 0 2.8842 1.5202 -0.1887 H 0 0 0 0 0 0 3.9838 0.5392 -1.1330 H 0 0 0 0 0 0 -0.7100 -0.5382 -1.5861 H 0 0 0 0 0 0 -0.0631 -2.0824 -1.1224 H 0 0 0 0 0 0 -1.3561 -2.0386 1.0013 H 0 0 0 0 0 0 -2.6162 -2.0967 -1.6707 H 0 0 0 0 0 0 -3.0294 -3.0284 -0.2271 H 0 0 0 0 0 0 -5.5210 -2.1195 -1.4657 H 0 0 0 0 0 0 -4.2765 1.7711 1.4184 H 0 0 0 0 0 0 -6.2921 2.4994 2.4215 H 0 0 0 0 0 0 -5.8528 3.4661 0.9913 H 0 0 0 0 0 0 -7.5154 3.4294 1.5650 H 0 0 0 0 0 0 -9.0360 -1.3486 -1.9882 H 0 0 0 0 0 0 -7.4265 -1.4807 -2.6856 H 0 0 0 0 0 0 -7.8520 -2.3976 -1.2188 H 0 0 0 0 0 0 3.9204 -1.1111 0.5717 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 29 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 29 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 28 60 1 0 0 0 29 61 1 0 0 0 M CHG 1 29 1 M END > ache_clustered_3D_MM.sdf > ZINC03814286 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 15_R_23_16_14_50 > 65.7368 > 6.42592e-05 > 1 $$$$ ZINC03814287 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -9.5033 -0.5999 1.7905 C 0 0 0 0 0 0 -8.2747 -0.1758 1.0110 C 0 0 0 0 0 0 -7.5967 1.0113 1.3524 C 0 0 0 0 0 0 -6.4614 1.4120 0.6232 C 0 0 0 0 0 0 -5.9949 0.6237 -0.4511 C 0 0 0 0 0 0 -6.6819 -0.5596 -0.7992 C 0 0 0 0 0 0 -7.8175 -0.9575 -0.0685 C 0 0 0 0 0 0 -4.7586 1.0379 -1.2246 C 0 0 0 0 0 0 -2.4730 0.3101 -1.8021 C 0 0 0 0 0 0 -1.3090 -0.6200 -1.4182 C 0 0 0 0 0 0 -0.7824 -0.2949 -0.0079 C 0 0 0 0 0 0 -1.9511 -0.3834 0.9878 C 0 0 0 0 0 0 -3.1130 0.5377 0.5718 C 0 0 0 0 0 0 0.4043 -1.1887 0.4267 C 0 0 0 0 0 0 1.6388 -1.2241 -0.5136 C 0 0 2 0 0 0 2.7987 -2.0883 0.0580 C 0 0 0 0 0 0 3.9958 -1.1720 0.0637 C 0 0 0 0 0 0 5.2972 -1.4850 0.4902 C 0 0 0 0 0 0 6.3011 -0.4801 0.4246 C 0 0 0 0 0 0 5.9806 0.8151 -0.0670 C 0 0 0 0 0 0 4.6564 1.1055 -0.4921 C 0 0 0 0 0 0 3.6880 0.0927 -0.4134 C 0 0 0 0 0 0 2.2785 0.1508 -0.7891 C 0 0 0 0 0 0 1.6666 1.1059 -1.2678 O 0 0 0 0 0 0 7.0050 1.7379 -0.1014 O 0 0 0 0 0 0 6.7355 3.0345 -0.6119 C 0 0 0 0 0 0 7.6062 -0.6871 0.8198 O 0 0 0 0 0 0 7.9778 -1.9707 1.2980 C 0 0 0 0 0 0 -3.5792 0.2363 -0.8109 N 0 3 0 0 0 0 -10.4002 -0.1676 1.3457 H 0 0 0 0 0 0 -9.6122 -1.6850 1.7924 H 0 0 0 0 0 0 -9.4433 -0.2686 2.8278 H 0 0 0 0 0 0 -7.9529 1.6215 2.1716 H 0 0 0 0 0 0 -5.9626 2.3308 0.8993 H 0 0 0 0 0 0 -6.3598 -1.1705 -1.6307 H 0 0 0 0 0 0 -8.3452 -1.8611 -0.3427 H 0 0 0 0 0 0 -4.9664 0.8881 -2.2859 H 0 0 0 0 0 0 -4.5637 2.1046 -1.0964 H 0 0 0 0 0 0 -2.8389 0.0333 -2.7925 H 0 0 0 0 0 0 -2.1139 1.3389 -1.8780 H 0 0 0 0 0 0 -1.6208 -1.6645 -1.4740 H 0 0 0 0 0 0 -0.5139 -0.5005 -2.1560 H 0 0 0 0 0 0 -0.4451 0.7426 0.0018 H 0 0 0 0 0 0 -2.3011 -1.4143 1.0686 H 0 0 0 0 0 0 -1.6091 -0.1035 1.9863 H 0 0 0 0 0 0 -2.8005 1.5819 0.6358 H 0 0 0 0 0 0 -3.9280 0.4119 1.2860 H 0 0 0 0 0 0 0.7356 -0.8664 1.4160 H 0 0 0 0 0 0 0.0511 -2.2125 0.5572 H 0 0 0 0 0 0 1.3516 -1.6334 -1.4815 H 0 0 0 0 0 0 2.6014 -2.4378 1.0723 H 0 0 0 0 0 0 2.9955 -2.9583 -0.5698 H 0 0 0 0 0 0 5.5053 -2.4780 0.8579 H 0 0 0 0 0 0 4.3687 2.0736 -0.8726 H 0 0 0 0 0 0 7.6488 3.6286 -0.5805 H 0 0 0 0 0 0 6.4051 2.9938 -1.6507 H 0 0 0 0 0 0 5.9858 3.5516 -0.0118 H 0 0 0 0 0 0 7.8292 -2.7384 0.5375 H 0 0 0 0 0 0 9.0369 -1.9640 1.5556 H 0 0 0 0 0 0 7.4222 -2.2374 2.1978 H 0 0 0 0 0 0 -3.9007 -0.7216 -0.7993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 29 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 29 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 28 60 1 0 0 0 29 61 1 0 0 0 M CHG 1 29 1 M END > ache_clustered_3D_MM.sdf > ZINC03814287 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 15_R_23_16_14_50 > 65.8431 > 0.000106872 > 1 $$$$ ZINC03814281 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -7.2724 2.3580 0.1885 C 0 0 0 0 0 0 -6.8489 1.0117 0.0346 O 0 0 0 0 0 0 -5.4963 0.7456 -0.0250 C 0 0 0 0 0 0 -4.5006 1.7551 0.0354 C 0 0 0 0 0 0 -3.1504 1.3784 -0.0395 C 0 0 0 0 0 0 -2.7787 0.0442 -0.1570 C 0 0 0 0 0 0 -3.7348 -0.9910 -0.2019 C 0 0 0 0 0 0 -5.1100 -0.6168 -0.1574 C 0 0 0 0 0 0 -6.0931 -1.5684 -0.2463 O 0 0 0 0 0 0 -6.6425 -1.6895 -1.5487 C 0 0 0 0 0 0 -3.2861 -2.2894 -0.3219 O 0 0 0 0 0 0 -3.9956 -3.3024 0.3778 C 0 0 0 0 0 0 -1.3144 -0.0437 -0.2109 C 0 0 0 0 0 0 -0.6094 -1.0452 -0.3414 O 0 0 0 0 0 0 -0.7267 1.3768 -0.1038 C 0 0 1 0 0 0 -1.9640 2.3066 0.0052 C 0 0 0 0 0 0 0.2754 1.5793 1.0654 C 0 0 0 0 0 0 1.5017 0.6356 1.1077 C 0 0 0 0 0 0 2.3272 0.6450 -0.1923 C 0 0 0 0 0 0 3.5090 -0.3359 -0.1052 C 0 0 0 0 0 0 3.6176 -0.0224 2.3425 C 0 0 0 0 0 0 2.4348 0.9623 2.2852 C 0 0 0 0 0 0 5.5854 -0.9003 1.1384 C 0 0 0 0 0 0 6.5625 -0.5678 0.0274 C 0 0 0 0 0 0 6.6462 -1.3896 -1.1183 C 0 0 0 0 0 0 7.5417 -1.0658 -2.1554 C 0 0 0 0 0 0 8.3591 0.0753 -2.0506 C 0 0 0 0 0 0 8.2858 0.8915 -0.9062 C 0 0 0 0 0 0 7.3909 0.5713 0.1328 C 0 0 0 0 0 0 4.3804 -0.0359 1.0652 N 0 3 0 0 0 0 -6.8965 2.7913 1.1162 H 0 0 0 0 0 0 -6.9575 2.9742 -0.6547 H 0 0 0 0 0 0 -8.3612 2.3886 0.2291 H 0 0 0 0 0 0 -4.7500 2.8008 0.1321 H 0 0 0 0 0 0 -7.1449 -0.7741 -1.8631 H 0 0 0 0 0 0 -5.8696 -1.9317 -2.2796 H 0 0 0 0 0 0 -7.3778 -2.4938 -1.5601 H 0 0 0 0 0 0 -4.4005 -2.9460 1.3265 H 0 0 0 0 0 0 -4.8057 -3.7054 -0.2300 H 0 0 0 0 0 0 -3.3171 -4.1258 0.5991 H 0 0 0 0 0 0 -0.2284 1.5784 -1.0515 H 0 0 0 0 0 0 -1.9799 2.8767 0.9350 H 0 0 0 0 0 0 -2.0076 3.0109 -0.8265 H 0 0 0 0 0 0 -0.2698 1.4786 2.0060 H 0 0 0 0 0 0 0.6213 2.6135 1.0377 H 0 0 0 0 0 0 1.1390 -0.3793 1.2765 H 0 0 0 0 0 0 2.6843 1.6536 -0.4076 H 0 0 0 0 0 0 1.7039 0.3572 -1.0405 H 0 0 0 0 0 0 4.0795 -0.2751 -1.0331 H 0 0 0 0 0 0 3.1347 -1.3595 -0.0360 H 0 0 0 0 0 0 3.2520 -1.0280 2.5614 H 0 0 0 0 0 0 4.2754 0.2574 3.1674 H 0 0 0 0 0 0 2.8002 1.9877 2.2045 H 0 0 0 0 0 0 1.8780 0.9133 3.2232 H 0 0 0 0 0 0 6.1021 -0.7520 2.0887 H 0 0 0 0 0 0 5.3055 -1.9551 1.1017 H 0 0 0 0 0 0 6.0333 -2.2751 -1.2161 H 0 0 0 0 0 0 7.6100 -1.6954 -3.0323 H 0 0 0 0 0 0 9.0509 0.3191 -2.8455 H 0 0 0 0 0 0 8.9259 1.7598 -0.8268 H 0 0 0 0 0 0 7.3622 1.2058 1.0076 H 0 0 0 0 0 0 4.7326 0.9003 0.9225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 30 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 61 1 0 0 0 30 62 1 0 0 0 M CHG 1 30 1 M END > ache_clustered_3D_MM.sdf > ZINC03814281 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 15_R_13_16_17_41 > 83.1783 > 7.32069e-05 > 1 $$$$ ZINC03814289 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 8.5620 -1.1539 1.9203 C 0 0 0 0 0 0 8.1257 -0.8503 0.6043 O 0 0 0 0 0 0 6.7771 -0.6685 0.3792 C 0 0 0 0 0 0 5.7973 -0.7447 1.4069 C 0 0 0 0 0 0 4.4478 -0.5423 1.0732 C 0 0 0 0 0 0 4.0705 -0.2717 -0.2330 C 0 0 0 0 0 0 5.0130 -0.1915 -1.2698 C 0 0 0 0 0 0 6.3847 -0.3922 -0.9592 C 0 0 0 0 0 0 7.3897 -0.3335 -1.9019 O 0 0 0 0 0 0 7.0388 -0.0945 -3.2562 C 0 0 0 0 0 0 2.6219 -0.1063 -0.3059 C 0 0 0 0 0 0 1.9402 0.1224 -1.3053 O 0 0 0 0 0 0 2.0338 -0.2919 1.1066 C 0 0 1 0 0 0 3.2674 -0.5757 2.0103 C 0 0 0 0 0 0 1.1837 0.9023 1.6176 C 0 0 0 0 0 0 -0.0295 1.3194 0.7514 C 0 0 0 0 0 0 -0.8059 2.4849 1.3869 C 0 0 0 0 0 0 -1.9847 2.9189 0.4963 C 0 0 0 0 0 0 -2.1856 0.6286 -0.4014 C 0 0 0 0 0 0 -1.0101 0.1642 0.4761 C 0 0 0 0 0 0 -4.1019 2.2067 -0.5536 C 0 0 0 0 0 0 -5.2050 1.1641 -0.4862 C 0 0 0 0 0 0 -5.4332 0.2938 -1.5737 C 0 0 0 0 0 0 -6.4532 -0.6759 -1.5034 C 0 0 0 0 0 0 -7.2651 -0.7911 -0.3510 C 0 0 0 0 0 0 -7.0336 0.0908 0.7305 C 0 0 0 0 0 0 -6.0144 1.0619 0.6655 C 0 0 0 0 0 0 -8.3331 -1.8107 -0.2784 N 0 3 0 0 0 0 -9.0009 -1.8709 0.7481 O 0 0 0 0 0 0 -8.4888 -2.5502 -1.2437 O 0 5 0 0 0 0 -2.9016 1.7819 0.2123 N 0 3 0 0 0 0 8.3236 -0.3479 2.6155 H 0 0 0 0 0 0 8.1255 -2.0863 2.2806 H 0 0 0 0 0 0 9.6450 -1.2770 1.9190 H 0 0 0 0 0 0 6.0598 -0.9520 2.4329 H 0 0 0 0 0 0 4.6702 0.0196 -2.2713 H 0 0 0 0 0 0 6.5602 0.8779 -3.3786 H 0 0 0 0 0 0 7.9424 -0.0953 -3.8658 H 0 0 0 0 0 0 6.3812 -0.8746 -3.6419 H 0 0 0 0 0 0 1.4204 -1.1917 1.0727 H 0 0 0 0 0 0 3.3987 0.1759 2.7899 H 0 0 0 0 0 0 3.1960 -1.5534 2.4884 H 0 0 0 0 0 0 1.8408 1.7668 1.7320 H 0 0 0 0 0 0 0.8386 0.6634 2.6244 H 0 0 0 0 0 0 0.3480 1.6840 -0.2051 H 0 0 0 0 0 0 -0.1370 3.3343 1.5404 H 0 0 0 0 0 0 -1.1658 2.2027 2.3781 H 0 0 0 0 0 0 -1.6078 3.3303 -0.4426 H 0 0 0 0 0 0 -2.5296 3.7236 0.9934 H 0 0 0 0 0 0 -2.8652 -0.2127 -0.5439 H 0 0 0 0 0 0 -1.8196 0.9048 -1.3926 H 0 0 0 0 0 0 -0.4988 -0.6520 -0.0369 H 0 0 0 0 0 0 -1.3778 -0.2519 1.4157 H 0 0 0 0 0 0 -3.8380 2.4174 -1.5921 H 0 0 0 0 0 0 -4.5007 3.1371 -0.1444 H 0 0 0 0 0 0 -4.8385 0.3595 -2.4750 H 0 0 0 0 0 0 -6.6204 -1.3360 -2.3443 H 0 0 0 0 0 0 -7.6514 0.0238 1.6162 H 0 0 0 0 0 0 -5.8779 1.7279 1.5064 H 0 0 0 0 0 0 -3.2489 1.4589 1.1045 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 31 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 59 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 31 60 1 0 0 0 M CHG 3 28 1 30 -1 31 1 M END > ache_clustered_3D_MM.sdf > ZINC03814289 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 13_R_11_14_15_40 > 82.0756 > 6.54395e-05 > 1 $$$$ ZINC03814288 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -8.3355 -2.0642 0.6916 C 0 0 0 0 0 0 -7.9230 -0.7468 0.3619 O 0 0 0 0 0 0 -6.5733 -0.4649 0.3270 C 0 0 0 0 0 0 -5.5665 -1.4352 0.5860 C 0 0 0 0 0 0 -4.2182 -1.0461 0.5240 C 0 0 0 0 0 0 -3.8674 0.2591 0.2155 C 0 0 0 0 0 0 -4.8369 1.2401 -0.0437 C 0 0 0 0 0 0 -6.2082 0.8729 0.0125 C 0 0 0 0 0 0 -7.2383 1.7583 -0.2264 O 0 0 0 0 0 0 -6.9193 3.1108 -0.5154 C 0 0 0 0 0 0 -2.4139 0.3954 0.2193 C 0 0 0 0 0 0 -1.7535 1.4133 0.0096 O 0 0 0 0 0 0 -1.7925 -0.9717 0.5660 C 0 0 1 0 0 0 -3.0112 -1.9185 0.7586 C 0 0 0 0 0 0 -0.7813 -1.5093 -0.4817 C 0 0 0 0 0 0 0.4357 -0.6096 -0.8062 C 0 0 0 0 0 0 1.3764 -1.2769 -1.8235 C 0 0 0 0 0 0 2.5610 -0.3575 -2.1714 C 0 0 0 0 0 0 2.4407 0.6881 0.0636 C 0 0 0 0 0 0 1.2530 -0.2154 0.4384 C 0 0 0 0 0 0 4.5455 0.8112 -1.2796 C 0 0 0 0 0 0 5.4538 1.0528 -0.0734 C 0 0 0 0 0 0 5.4634 2.3447 0.5024 C 0 0 0 0 0 0 6.3107 2.6426 1.5848 C 0 0 0 0 0 0 7.1663 1.6543 2.0996 C 0 0 0 0 0 0 7.1679 0.3657 1.5355 C 0 0 0 0 0 0 6.3143 0.0439 0.4562 C 0 0 0 0 0 0 6.3346 -1.3349 -0.0720 N 0 3 0 0 0 0 7.4055 -1.9217 -0.1165 O 0 0 0 0 0 0 5.2637 -1.8213 -0.4305 O 0 5 0 0 0 0 3.3151 0.0399 -0.9528 N 0 3 0 0 0 0 -7.9696 -2.7905 -0.0353 H 0 0 0 0 0 0 -8.0017 -2.3489 1.6902 H 0 0 0 0 0 0 -9.4244 -2.1110 0.6833 H 0 0 0 0 0 0 -5.8076 -2.4590 0.8272 H 0 0 0 0 0 0 -4.5144 2.2432 -0.2775 H 0 0 0 0 0 0 -6.3782 3.5781 0.3083 H 0 0 0 0 0 0 -6.3321 3.1953 -1.4307 H 0 0 0 0 0 0 -7.8416 3.6724 -0.6636 H 0 0 0 0 0 0 -1.2959 -0.8531 1.5285 H 0 0 0 0 0 0 -3.0156 -2.7467 0.0487 H 0 0 0 0 0 0 -3.0390 -2.3340 1.7667 H 0 0 0 0 0 0 -1.3214 -1.7088 -1.4094 H 0 0 0 0 0 0 -0.4247 -2.4812 -0.1376 H 0 0 0 0 0 0 0.0659 0.3024 -1.2769 H 0 0 0 0 0 0 0.8259 -1.5183 -2.7350 H 0 0 0 0 0 0 1.7427 -2.2280 -1.4320 H 0 0 0 0 0 0 2.2007 0.5333 -2.6900 H 0 0 0 0 0 0 3.2242 -0.8783 -2.8647 H 0 0 0 0 0 0 3.0040 0.9108 0.9708 H 0 0 0 0 0 0 2.0745 1.6429 -0.3194 H 0 0 0 0 0 0 0.6238 0.3200 1.1512 H 0 0 0 0 0 0 1.6057 -1.1091 0.9564 H 0 0 0 0 0 0 5.1228 0.2894 -2.0455 H 0 0 0 0 0 0 4.2646 1.7672 -1.7260 H 0 0 0 0 0 0 4.8322 3.1323 0.1133 H 0 0 0 0 0 0 6.3169 3.6353 2.0159 H 0 0 0 0 0 0 7.8254 1.8852 2.9260 H 0 0 0 0 0 0 7.8300 -0.3880 1.9408 H 0 0 0 0 0 0 3.6536 -0.8277 -0.5478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 31 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 31 60 1 0 0 0 M CHG 3 28 1 30 -1 31 1 M END > ache_clustered_3D_MM.sdf > ZINC03814288 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 13_R_11_14_15_40 > 72.4629 > 5.52068e-05 > 1 $$$$ ZINC03789953 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 8.4650 -2.4407 0.1675 C 0 0 0 0 0 0 8.1087 -1.0999 -0.1321 O 0 0 0 0 0 0 6.7717 -0.7639 -0.1753 C 0 0 0 0 0 0 5.7255 -1.6902 0.0886 C 0 0 0 0 0 0 4.3943 -1.2468 0.0196 C 0 0 0 0 0 0 4.0980 0.0695 -0.2986 C 0 0 0 0 0 0 5.1074 1.0073 -0.5656 C 0 0 0 0 0 0 6.4624 0.5848 -0.5027 C 0 0 0 0 0 0 7.5285 1.4253 -0.7457 O 0 0 0 0 0 0 7.2640 2.7721 -1.1074 C 0 0 0 0 0 0 2.6512 0.2642 -0.3037 C 0 0 0 0 0 0 2.0320 1.2966 -0.5620 O 0 0 0 0 0 0 1.9734 -1.0739 0.0509 C 0 0 1 0 0 0 3.1524 -2.0647 0.2681 C 0 0 0 0 0 0 1.0150 -1.0126 1.2705 C 0 0 0 0 0 0 -0.1546 -0.0017 1.1919 C 0 0 0 0 0 0 -1.0475 -0.0702 2.4422 C 0 0 0 0 0 0 -2.1832 0.9672 2.3722 C 0 0 0 0 0 0 -2.1723 0.8542 -0.0932 C 0 0 0 0 0 0 -1.0373 -0.1842 -0.0570 C 0 0 0 0 0 0 -4.1700 1.7152 1.1126 C 0 0 0 0 0 0 -5.1991 1.2812 0.0829 C 0 0 0 0 0 0 -5.3073 1.9590 -1.1502 C 0 0 0 0 0 0 -6.2608 1.5462 -2.0996 C 0 0 0 0 0 0 -7.1104 0.4575 -1.8225 C 0 0 0 0 0 0 -7.0203 -0.2307 -0.5911 C 0 0 0 0 0 0 -6.0589 0.1946 0.3574 C 0 0 0 0 0 0 -7.9065 -1.3767 -0.2981 N 0 3 0 0 0 0 -8.7684 -1.6686 -1.1181 O 0 0 0 0 0 0 -7.7175 -1.9856 0.7504 O 0 5 0 0 0 0 -3.0028 0.7959 1.1422 N 0 3 0 0 0 0 8.1260 -2.7308 1.1628 H 0 0 0 0 0 0 8.0624 -3.1352 -0.5710 H 0 0 0 0 0 0 9.5507 -2.5351 0.1496 H 0 0 0 0 0 0 5.9241 -2.7206 0.3403 H 0 0 0 0 0 0 4.8268 2.0202 -0.8109 H 0 0 0 0 0 0 8.2084 3.2894 -1.2769 H 0 0 0 0 0 0 6.6861 2.8314 -2.0306 H 0 0 0 0 0 0 6.7365 3.3021 -0.3134 H 0 0 0 0 0 0 1.4217 -1.3876 -0.8346 H 0 0 0 0 0 0 3.1789 -2.4704 1.2803 H 0 0 0 0 0 0 3.1070 -2.8995 -0.4324 H 0 0 0 0 0 0 1.6065 -0.7890 2.1606 H 0 0 0 0 0 0 0.6120 -2.0133 1.4324 H 0 0 0 0 0 0 0.2690 1.0035 1.1684 H 0 0 0 0 0 0 -0.4467 0.1114 3.3358 H 0 0 0 0 0 0 -1.4604 -1.0742 2.5566 H 0 0 0 0 0 0 -1.7658 1.9761 2.3985 H 0 0 0 0 0 0 -2.8130 0.8665 3.2582 H 0 0 0 0 0 0 -2.7851 0.6680 -0.9764 H 0 0 0 0 0 0 -1.7530 1.8557 -0.2107 H 0 0 0 0 0 0 -0.4392 -0.0724 -0.9628 H 0 0 0 0 0 0 -1.4460 -1.1958 -0.0868 H 0 0 0 0 0 0 -3.8439 2.7392 0.9187 H 0 0 0 0 0 0 -4.6624 1.7301 2.0870 H 0 0 0 0 0 0 -4.6716 2.8034 -1.3815 H 0 0 0 0 0 0 -6.3491 2.0671 -3.0439 H 0 0 0 0 0 0 -7.8403 0.1515 -2.5603 H 0 0 0 0 0 0 -5.9991 -0.3217 1.3055 H 0 0 0 0 0 0 -3.3895 -0.1368 1.1814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 31 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 59 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 31 60 1 0 0 0 M CHG 3 28 1 30 -1 31 1 M END > ache_clustered_3D_MM.sdf > ZINC03789953 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 13_R_11_14_15_40 > 80.623 > 5.04241e-05 > 1 $$$$ fmcs-1.0/sample_files/ache_clustered_3D_MM_9.sdf000755 000770 000024 00000256437 11754344113 022032 0ustar00dalkestaff000000 000000 ZINC03814269 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -7.0277 -2.2652 -0.9206 C 0 0 0 0 0 0 -6.7098 -2.1258 0.4434 C 0 0 0 0 0 0 -6.0146 -0.9868 0.8927 C 0 0 0 0 0 0 -5.6306 0.0161 -0.0248 C 0 0 0 0 0 0 -5.9597 -0.1232 -1.3912 C 0 0 0 0 0 0 -6.6556 -1.2634 -1.8366 C 0 0 0 0 0 0 -4.8633 1.2350 0.4497 C 0 0 0 0 0 0 -2.7180 2.4283 0.1859 C 0 0 0 0 0 0 -1.2612 2.3074 -0.2954 C 0 0 0 0 0 0 -0.4816 1.2469 0.5039 C 0 0 0 0 0 0 -1.2525 -0.0875 0.4424 C 0 0 0 0 0 0 -2.7125 0.0709 0.9043 C 0 0 0 0 0 0 0.9691 1.1237 -0.0088 C 0 0 0 0 0 0 1.8770 0.2634 0.8871 C 0 0 0 0 0 0 3.2353 0.2293 0.3725 N 0 0 0 0 0 0 4.1874 -0.6245 0.7606 C 0 0 0 0 0 0 4.0006 -1.5010 1.6045 O 0 0 0 0 0 0 5.5127 -0.4190 0.0728 C 0 0 0 0 0 0 6.6137 -1.2365 0.3957 C 0 0 0 0 0 0 7.8373 -1.0244 -0.2581 C 0 0 0 0 0 0 7.9164 0.0002 -1.2148 C 0 0 0 0 0 0 6.7709 0.7679 -1.4763 C 0 0 0 0 0 0 5.5921 0.5707 -0.8537 N 0 0 0 0 0 0 -3.4201 1.1194 0.1188 N 0 3 0 0 0 0 -7.5670 -3.1381 -1.2632 H 0 0 0 0 0 0 -7.0080 -2.8939 1.1442 H 0 0 0 0 0 0 -5.7880 -0.8967 1.9461 H 0 0 0 0 0 0 -5.6966 0.6386 -2.1117 H 0 0 0 0 0 0 -6.9143 -1.3714 -2.8814 H 0 0 0 0 0 0 -5.0019 1.3828 1.5226 H 0 0 0 0 0 0 -5.2962 2.1094 -0.0402 H 0 0 0 0 0 0 -2.7422 2.8077 1.2096 H 0 0 0 0 0 0 -3.2372 3.1630 -0.4324 H 0 0 0 0 0 0 -0.7686 3.2774 -0.2013 H 0 0 0 0 0 0 -1.2393 2.0634 -1.3593 H 0 0 0 0 0 0 -0.4381 1.5746 1.5449 H 0 0 0 0 0 0 -1.2253 -0.4886 -0.5726 H 0 0 0 0 0 0 -0.7683 -0.8357 1.0719 H 0 0 0 0 0 0 -2.7420 0.3217 1.9665 H 0 0 0 0 0 0 -3.2151 -0.8916 0.7976 H 0 0 0 0 0 0 1.4071 2.1214 -0.0775 H 0 0 0 0 0 0 0.9733 0.7239 -1.0245 H 0 0 0 0 0 0 1.5021 -0.7594 0.9493 H 0 0 0 0 0 0 1.9001 0.6563 1.9051 H 0 0 0 0 0 0 3.5671 0.8880 -0.3231 H 0 0 0 0 0 0 6.5146 -2.0159 1.1391 H 0 0 0 0 0 0 8.6986 -1.6355 -0.0302 H 0 0 0 0 0 0 8.8399 0.1959 -1.7398 H 0 0 0 0 0 0 6.8006 1.5631 -2.2066 H 0 0 0 0 0 0 -3.3925 0.8185 -0.8458 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 24 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 24 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 24 50 1 0 0 0 M CHG 1 24 1 M END > ache_clustered_3D_MM.sdf > ZINC03814269 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 7.99547 > 9.04257e-05 > 1 $$$$ ZINC03814270 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 6.4862 -2.7285 0.8435 C 0 0 0 0 0 0 6.3532 -2.3706 -0.5112 C 0 0 0 0 0 0 5.8231 -1.1137 -0.8599 C 0 0 0 0 0 0 5.4194 -0.2110 0.1486 C 0 0 0 0 0 0 5.5631 -0.5702 1.5070 C 0 0 0 0 0 0 6.0941 -1.8280 1.8517 C 0 0 0 0 0 0 4.8282 1.1358 -0.2208 C 0 0 0 0 0 0 2.7842 2.5068 -0.0248 C 0 0 0 0 0 0 1.2791 2.4790 0.2932 C 0 0 0 0 0 0 0.4925 1.6104 -0.7070 C 0 0 0 0 0 0 1.1386 0.2097 -0.7655 C 0 0 0 0 0 0 2.6480 0.2763 -1.0564 C 0 0 0 0 0 0 -0.9977 1.5465 -0.3124 C 0 0 0 0 0 0 -1.9191 0.9260 -1.3838 C 0 0 0 0 0 0 -3.2673 0.7158 -0.8694 N 0 0 0 0 0 0 -3.6066 -0.3032 -0.0653 C 0 0 0 0 0 0 -2.7928 -1.1487 0.3027 O 0 0 0 0 0 0 -5.0514 -0.4086 0.3164 C 0 0 0 0 0 0 -5.6489 -1.6715 0.5024 C 0 0 0 0 0 0 -7.0013 -1.7372 0.8855 C 0 0 0 0 0 0 -7.7048 -0.5372 1.0833 C 0 0 0 0 0 0 -7.1401 0.6759 0.9277 N 0 0 0 0 0 0 -5.8436 0.7311 0.5658 C 0 0 0 0 0 0 3.3516 1.1336 -0.0638 N 0 3 0 0 0 0 6.8985 -3.6924 1.1099 H 0 0 0 0 0 0 6.6660 -3.0629 -1.2812 H 0 0 0 0 0 0 5.7370 -0.8568 -1.9067 H 0 0 0 0 0 0 5.2808 0.1088 2.2994 H 0 0 0 0 0 0 6.2098 -2.1051 2.8909 H 0 0 0 0 0 0 5.1062 1.4105 -1.2403 H 0 0 0 0 0 0 5.2780 1.8848 0.4338 H 0 0 0 0 0 0 2.9550 3.0048 -0.9814 H 0 0 0 0 0 0 3.2966 3.1015 0.7338 H 0 0 0 0 0 0 0.8885 3.4986 0.2844 H 0 0 0 0 0 0 1.1231 2.1091 1.3087 H 0 0 0 0 0 0 0.5642 2.0739 -1.6931 H 0 0 0 0 0 0 0.9669 -0.3186 0.1747 H 0 0 0 0 0 0 0.6631 -0.3990 -1.5355 H 0 0 0 0 0 0 2.8179 0.6600 -2.0642 H 0 0 0 0 0 0 3.0478 -0.7387 -1.0374 H 0 0 0 0 0 0 -1.3623 2.5520 -0.0950 H 0 0 0 0 0 0 -1.0912 0.9923 0.6235 H 0 0 0 0 0 0 -1.5330 -0.0309 -1.7373 H 0 0 0 0 0 0 -1.9740 1.5761 -2.2576 H 0 0 0 0 0 0 -3.9966 1.3343 -1.1915 H 0 0 0 0 0 0 -5.0822 -2.5791 0.3496 H 0 0 0 0 0 0 -7.4918 -2.6889 1.0297 H 0 0 0 0 0 0 -8.7440 -0.5514 1.3774 H 0 0 0 0 0 0 -5.4317 1.7250 0.4674 H 0 0 0 0 0 0 3.1802 0.7166 0.8412 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 24 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 24 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 M CHG 1 24 1 M END > ache_clustered_3D_MM.sdf > ZINC03814270 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 10.941 > 5.55263e-05 > 1 $$$$ ZINC03814271 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 6.5359 2.7285 -0.7606 C 0 0 0 0 0 0 6.3811 2.3548 0.5876 C 0 0 0 0 0 0 5.8409 1.0960 0.9130 C 0 0 0 0 0 0 5.4489 0.2071 -0.1123 C 0 0 0 0 0 0 5.6146 0.5821 -1.4639 C 0 0 0 0 0 0 6.1556 1.8417 -1.7854 C 0 0 0 0 0 0 4.8469 -1.1415 0.2319 C 0 0 0 0 0 0 2.8004 -2.5012 -0.0114 C 0 0 0 0 0 0 1.3001 -2.4634 -0.3511 C 0 0 0 0 0 0 0.5018 -1.6035 0.6476 C 0 0 0 0 0 0 1.1530 -0.2063 0.7320 C 0 0 0 0 0 0 2.6578 -0.2825 1.0444 C 0 0 0 0 0 0 -0.9825 -1.5292 0.2321 C 0 0 0 0 0 0 -1.9171 -0.9168 1.2970 C 0 0 0 0 0 0 -3.2554 -0.6906 0.7663 N 0 0 0 0 0 0 -3.5860 0.3275 -0.0383 C 0 0 0 0 0 0 -2.7706 1.1660 -0.4212 O 0 0 0 0 0 0 -5.0410 0.4207 -0.3893 C 0 0 0 0 0 0 -5.6276 1.6717 -0.6548 C 0 0 0 0 0 0 -6.9884 1.7234 -0.9930 C 0 0 0 0 0 0 -7.7619 0.6255 -1.0796 N 0 0 0 0 0 0 -7.2004 -0.5727 -0.8409 C 0 0 0 0 0 0 -5.8486 -0.7328 -0.4928 C 0 0 0 0 0 0 3.3728 -1.1310 0.0525 N 0 3 0 0 0 0 6.9559 3.6938 -1.0091 H 0 0 0 0 0 0 6.6850 3.0365 1.3705 H 0 0 0 0 0 0 5.7382 0.8269 1.9552 H 0 0 0 0 0 0 5.3418 -0.0862 -2.2687 H 0 0 0 0 0 0 6.2882 2.1309 -2.8193 H 0 0 0 0 0 0 5.1083 -1.4295 1.2521 H 0 0 0 0 0 0 5.3036 -1.8845 -0.4248 H 0 0 0 0 0 0 2.9551 -3.0113 0.9416 H 0 0 0 0 0 0 3.3215 -3.0890 -0.7694 H 0 0 0 0 0 0 0.9056 -3.4815 -0.3602 H 0 0 0 0 0 0 1.1607 -2.0810 -1.3643 H 0 0 0 0 0 0 0.5575 -2.0788 1.6292 H 0 0 0 0 0 0 0.9976 0.3336 -0.2045 H 0 0 0 0 0 0 0.6689 0.3955 1.5020 H 0 0 0 0 0 0 2.8112 -0.6786 2.0501 H 0 0 0 0 0 0 3.0618 0.7310 1.0432 H 0 0 0 0 0 0 -1.3476 -2.5308 -0.0016 H 0 0 0 0 0 0 -1.0595 -0.9646 -0.6990 H 0 0 0 0 0 0 -1.5314 0.0344 1.6660 H 0 0 0 0 0 0 -1.9881 -1.5763 2.1627 H 0 0 0 0 0 0 -4.0153 -1.2817 1.0693 H 0 0 0 0 0 0 -5.0422 2.5791 -0.6037 H 0 0 0 0 0 0 -7.4679 2.6688 -1.1999 H 0 0 0 0 0 0 -7.8476 -1.4324 -0.9336 H 0 0 0 0 0 0 -5.4572 -1.7261 -0.3365 H 0 0 0 0 0 0 3.2174 -0.7026 -0.8500 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 24 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 24 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 M CHG 1 24 1 M END > ache_clustered_3D_MM.sdf > ZINC03814271 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -6.15898 > 0.000115313 > 1 $$$$ ZINC03814272 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -7.0812 -2.3196 0.8229 C 0 0 0 0 0 0 -6.8378 -1.2204 1.6678 C 0 0 0 0 0 0 -6.1434 -0.0964 1.1810 C 0 0 0 0 0 0 -5.6866 -0.0707 -0.1553 C 0 0 0 0 0 0 -5.9416 -1.1716 -1.0026 C 0 0 0 0 0 0 -6.6357 -2.2941 -0.5120 C 0 0 0 0 0 0 -4.9215 1.1323 -0.6720 C 0 0 0 0 0 0 -2.8580 2.4419 -0.3222 C 0 0 0 0 0 0 -1.4508 2.4316 0.3008 C 0 0 0 0 0 0 -0.5619 1.3409 -0.3227 C 0 0 0 0 0 0 -1.2826 -0.0169 -0.2062 C 0 0 0 0 0 0 -2.6957 0.0320 -0.8138 C 0 0 0 0 0 0 0.8404 1.3320 0.3210 C 0 0 0 0 0 0 1.8398 0.4051 -0.3919 C 0 0 0 0 0 0 3.2692 0.5116 0.1765 C 0 0 0 0 0 0 4.2749 -0.4237 -0.5136 C 0 0 0 0 0 0 3.8842 -1.1670 -1.4150 O 0 0 0 0 0 0 5.6905 -0.3820 -0.0460 C 0 0 0 0 0 0 6.1142 0.4754 0.9992 C 0 0 0 0 0 0 7.4613 0.4854 1.4130 C 0 0 0 0 0 0 8.3985 -0.3588 0.7894 C 0 0 0 0 0 0 7.9889 -1.2146 -0.2495 C 0 0 0 0 0 0 6.6428 -1.2256 -0.6640 C 0 0 0 0 0 0 -3.5141 1.1133 -0.1989 N 0 3 0 0 0 0 -7.6195 -3.1802 1.1965 H 0 0 0 0 0 0 -7.1940 -1.2418 2.6890 H 0 0 0 0 0 0 -5.9802 0.7408 1.8452 H 0 0 0 0 0 0 -5.6156 -1.1703 -2.0336 H 0 0 0 0 0 0 -6.8352 -3.1373 -1.1596 H 0 0 0 0 0 0 -5.4312 2.0279 -0.3112 H 0 0 0 0 0 0 -4.9609 1.1737 -1.7623 H 0 0 0 0 0 0 -3.4613 3.2043 0.1741 H 0 0 0 0 0 0 -2.7973 2.7268 -1.3747 H 0 0 0 0 0 0 -1.5212 2.2841 1.3802 H 0 0 0 0 0 0 -0.9871 3.4104 0.1620 H 0 0 0 0 0 0 -0.4370 1.5748 -1.3823 H 0 0 0 0 0 0 -0.7126 -0.7939 -0.7178 H 0 0 0 0 0 0 -1.3358 -0.3240 0.8400 H 0 0 0 0 0 0 -3.1699 -0.9391 -0.6646 H 0 0 0 0 0 0 -2.6314 0.1850 -1.8929 H 0 0 0 0 0 0 0.7718 1.0551 1.3744 H 0 0 0 0 0 0 1.2446 2.3460 0.3036 H 0 0 0 0 0 0 1.5103 -0.6315 -0.3134 H 0 0 0 0 0 0 1.8627 0.6406 -1.4575 H 0 0 0 0 0 0 3.6312 1.5346 0.0740 H 0 0 0 0 0 0 3.2619 0.2747 1.2403 H 0 0 0 0 0 0 5.4241 1.1365 1.5010 H 0 0 0 0 0 0 7.7788 1.1418 2.2108 H 0 0 0 0 0 0 9.4316 -0.3505 1.1070 H 0 0 0 0 0 0 8.7075 -1.8636 -0.7296 H 0 0 0 0 0 0 6.3442 -1.8893 -1.4642 H 0 0 0 0 0 0 -3.5677 0.9012 0.7878 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 24 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 24 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 M CHG 1 24 1 M END > ache_clustered_3D_MM.sdf > ZINC03814272 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 56.8001 > 7.0734e-05 > 1 $$$$ ZINC03814215 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -6.4497 -2.7548 0.7920 C 0 0 0 0 0 0 -6.0768 -1.8539 1.8070 C 0 0 0 0 0 0 -5.5530 -0.5905 1.4718 C 0 0 0 0 0 0 -5.3973 -0.2260 0.1162 C 0 0 0 0 0 0 -5.7818 -1.1292 -0.8993 C 0 0 0 0 0 0 -6.3048 -2.3917 -0.5602 C 0 0 0 0 0 0 -4.8139 1.1269 -0.2428 C 0 0 0 0 0 0 -2.7843 2.5153 -0.0198 C 0 0 0 0 0 0 -1.2830 2.4998 0.3165 C 0 0 0 0 0 0 -0.4763 1.6403 -0.6756 C 0 0 0 0 0 0 -1.1108 0.2345 -0.7466 C 0 0 0 0 0 0 -2.6168 0.2893 -1.0558 C 0 0 0 0 0 0 1.0082 1.5848 -0.2592 C 0 0 0 0 0 0 1.9499 0.9764 -1.3204 C 0 0 0 0 0 0 3.2776 0.7255 -0.7743 N 0 0 0 0 0 0 3.5771 -0.3104 0.0211 C 0 0 0 0 0 0 2.7381 -1.1385 0.3741 O 0 0 0 0 0 0 5.0223 -0.4420 0.4029 C 0 0 0 0 0 0 5.8296 0.7006 0.6182 C 0 0 0 0 0 0 7.1814 0.5568 0.9896 C 0 0 0 0 0 0 7.7340 -0.7270 1.1576 C 0 0 0 0 0 0 6.9333 -1.8680 0.9618 C 0 0 0 0 0 0 5.5818 -1.7249 0.5912 C 0 0 0 0 0 0 -3.3391 1.1373 -0.0689 N 0 3 0 0 0 0 -6.8562 -3.7231 1.0509 H 0 0 0 0 0 0 -6.2014 -2.1352 2.8441 H 0 0 0 0 0 0 -5.2853 0.0885 2.2693 H 0 0 0 0 0 0 -5.6862 -0.8686 -1.9443 H 0 0 0 0 0 0 -6.6026 -3.0845 -1.3357 H 0 0 0 0 0 0 -5.2776 1.8701 0.4088 H 0 0 0 0 0 0 -5.0827 1.4021 -1.2646 H 0 0 0 0 0 0 -3.3110 3.1037 0.7339 H 0 0 0 0 0 0 -2.9477 3.0141 -0.9774 H 0 0 0 0 0 0 -1.1365 2.1287 1.3330 H 0 0 0 0 0 0 -0.9010 3.5227 0.3150 H 0 0 0 0 0 0 -0.5373 2.1062 -1.6613 H 0 0 0 0 0 0 -0.6214 -0.3686 -1.5122 H 0 0 0 0 0 0 -0.9464 -0.2954 0.1941 H 0 0 0 0 0 0 -3.0081 -0.7291 -1.0448 H 0 0 0 0 0 0 -2.7777 0.6749 -2.0644 H 0 0 0 0 0 0 1.0896 1.0259 0.6750 H 0 0 0 0 0 0 1.3639 2.5907 -0.0296 H 0 0 0 0 0 0 1.5596 0.0353 -1.7093 H 0 0 0 0 0 0 2.0405 1.6471 -2.1754 H 0 0 0 0 0 0 4.0457 1.3104 -1.0672 H 0 0 0 0 0 0 5.4209 1.6948 0.5144 H 0 0 0 0 0 0 7.7957 1.4309 1.1528 H 0 0 0 0 0 0 8.7702 -0.8374 1.4446 H 0 0 0 0 0 0 7.3546 -2.8537 1.0995 H 0 0 0 0 0 0 4.9707 -2.6057 0.4492 H 0 0 0 0 0 0 -3.1740 0.7190 0.8366 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 24 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 24 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 M CHG 1 24 1 M END > ache_clustered_3D_MM.sdf > ZINC03814215 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 39.1138 > 7.90849e-05 > 1 $$$$ ZINC03814266 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -6.9084 2.8003 0.8479 C 0 0 0 0 0 0 -6.8001 2.4113 -0.5005 C 0 0 0 0 0 0 -6.2930 1.1396 -0.8291 C 0 0 0 0 0 0 -5.8879 0.2530 0.1931 C 0 0 0 0 0 0 -6.0070 0.6436 1.5452 C 0 0 0 0 0 0 -6.5149 1.9161 1.8698 C 0 0 0 0 0 0 -5.3214 -1.1098 -0.1552 C 0 0 0 0 0 0 -3.2944 -2.5059 0.0420 C 0 0 0 0 0 0 -1.7846 -2.4933 0.3385 C 0 0 0 0 0 0 -0.9995 -1.6577 -0.6909 C 0 0 0 0 0 0 -1.6272 -0.2495 -0.7710 C 0 0 0 0 0 0 -3.1413 -0.3005 -1.0396 C 0 0 0 0 0 0 0.4966 -1.6057 -0.3170 C 0 0 0 0 0 0 1.4122 -1.0222 -1.4143 C 0 0 0 0 0 0 2.7634 -0.7936 -0.9173 N 0 0 0 0 0 0 3.1104 0.2426 -0.1419 C 0 0 0 0 0 0 2.3015 1.0900 0.2331 O 0 0 0 0 0 0 4.5706 0.3513 0.1902 C 0 0 0 0 0 0 5.3663 -0.8034 0.3851 C 0 0 0 0 0 0 6.7317 -0.6788 0.7134 C 0 0 0 0 0 0 7.3104 0.5956 0.8590 C 0 0 0 0 0 0 6.5230 1.7478 0.6822 C 0 0 0 0 0 0 5.1576 1.6259 0.3545 C 0 0 0 0 0 0 8.6208 0.7112 1.1742 F 0 0 0 0 0 0 -3.8428 -1.1258 -0.0188 N 0 3 0 0 0 0 -7.3029 3.7757 1.0989 H 0 0 0 0 0 0 -7.1138 3.0914 -1.2810 H 0 0 0 0 0 0 -6.2257 0.8589 -1.8711 H 0 0 0 0 0 0 -5.7231 -0.0222 2.3482 H 0 0 0 0 0 0 -6.6117 2.2174 2.9043 H 0 0 0 0 0 0 -5.6178 -1.4023 -1.1645 H 0 0 0 0 0 0 -5.7725 -1.8379 0.5218 H 0 0 0 0 0 0 -3.4859 -3.0217 -0.9011 H 0 0 0 0 0 0 -3.8044 -3.0767 0.8204 H 0 0 0 0 0 0 -1.4088 -3.5184 0.3464 H 0 0 0 0 0 0 -1.6092 -2.1040 1.3435 H 0 0 0 0 0 0 -1.0908 -2.1414 -1.6656 H 0 0 0 0 0 0 -1.4350 0.2965 0.1551 H 0 0 0 0 0 0 -1.1545 0.3360 -1.5604 H 0 0 0 0 0 0 -3.3309 -0.7033 -2.0363 H 0 0 0 0 0 0 -3.5263 0.7204 -1.0371 H 0 0 0 0 0 0 0.8511 -2.6105 -0.0809 H 0 0 0 0 0 0 0.6086 -1.0318 0.6049 H 0 0 0 0 0 0 1.4601 -1.7002 -2.2671 H 0 0 0 0 0 0 1.0253 -0.0765 -1.7960 H 0 0 0 0 0 0 3.5064 -1.3986 -1.2329 H 0 0 0 0 0 0 4.9398 -1.7918 0.2992 H 0 0 0 0 0 0 7.3415 -1.5580 0.8620 H 0 0 0 0 0 0 6.9699 2.7239 0.8027 H 0 0 0 0 0 0 4.5580 2.5169 0.2282 H 0 0 0 0 0 0 -3.6527 -0.6918 0.8743 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 25 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 25 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 25 51 1 0 0 0 M CHG 1 25 1 M END > ache_clustered_3D_MM.sdf > ZINC03814266 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 38.6597 > 8.21359e-05 > 1 $$$$ ZINC03814265 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -7.3132 2.8399 0.8822 C 0 0 0 0 0 0 -7.2337 2.4276 -0.4612 C 0 0 0 0 0 0 -6.7403 1.1475 -0.7781 C 0 0 0 0 0 0 -6.3201 0.2759 0.2508 C 0 0 0 0 0 0 -6.4102 0.6900 1.5982 C 0 0 0 0 0 0 -6.9045 1.9708 1.9111 C 0 0 0 0 0 0 -5.7682 -1.0959 -0.0853 C 0 0 0 0 0 0 -3.7455 -2.5004 0.0958 C 0 0 0 0 0 0 -2.2301 -2.4917 0.3622 C 0 0 0 0 0 0 -1.4608 -1.6783 -0.6964 C 0 0 0 0 0 0 -2.0821 -0.2680 -0.7880 C 0 0 0 0 0 0 -3.6014 -0.3145 -1.0259 C 0 0 0 0 0 0 0.0427 -1.6288 -0.3529 C 0 0 0 0 0 0 0.9396 -1.0694 -1.4778 C 0 0 0 0 0 0 2.3016 -0.8403 -1.0112 N 0 0 0 0 0 0 2.6696 0.2068 -0.2606 C 0 0 0 0 0 0 1.8728 1.0651 0.1157 O 0 0 0 0 0 0 4.1365 0.3125 0.0408 C 0 0 0 0 0 0 4.9292 -0.8433 0.2401 C 0 0 0 0 0 0 6.3014 -0.7215 0.5393 C 0 0 0 0 0 0 6.8904 0.5521 0.6512 C 0 0 0 0 0 0 6.1057 1.7060 0.4697 C 0 0 0 0 0 0 4.7337 1.5862 0.1712 C 0 0 0 0 0 0 8.5687 0.6966 1.0175 Cl 0 0 0 0 0 0 -4.2872 -1.1183 0.0222 N 0 3 0 0 0 0 -7.6972 3.8217 1.1243 H 0 0 0 0 0 0 -7.5589 3.0962 -1.2468 H 0 0 0 0 0 0 -6.6951 0.8489 -1.8164 H 0 0 0 0 0 0 -6.1143 0.0361 2.4067 H 0 0 0 0 0 0 -6.9792 2.2900 2.9419 H 0 0 0 0 0 0 -6.0861 -1.4037 -1.0835 H 0 0 0 0 0 0 -6.2098 -1.8098 0.6127 H 0 0 0 0 0 0 -3.9584 -3.0310 -0.8346 H 0 0 0 0 0 0 -4.2432 -3.0550 0.8935 H 0 0 0 0 0 0 -1.8599 -3.5188 0.3802 H 0 0 0 0 0 0 -2.0327 -2.0866 1.3568 H 0 0 0 0 0 0 -1.5740 -2.1778 -1.6608 H 0 0 0 0 0 0 -1.8686 0.2924 0.1246 H 0 0 0 0 0 0 -1.6218 0.3014 -1.5964 H 0 0 0 0 0 0 -3.8129 -0.7330 -2.0118 H 0 0 0 0 0 0 -3.9806 0.7085 -1.0333 H 0 0 0 0 0 0 0.3961 -2.6316 -0.1067 H 0 0 0 0 0 0 0.1760 -1.0401 0.5567 H 0 0 0 0 0 0 0.9670 -1.7620 -2.3197 H 0 0 0 0 0 0 0.5505 -0.1281 -1.8678 H 0 0 0 0 0 0 3.0350 -1.4548 -1.3310 H 0 0 0 0 0 0 4.4953 -1.8303 0.1798 H 0 0 0 0 0 0 6.9066 -1.6037 0.6907 H 0 0 0 0 0 0 6.5576 2.6830 0.5637 H 0 0 0 0 0 0 4.1364 2.4783 0.0410 H 0 0 0 0 0 0 -4.0771 -0.6704 0.9040 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 25 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 25 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 25 51 1 0 0 0 M CHG 1 25 1 M END > ache_clustered_3D_MM.sdf > ZINC03814265 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 38.881 > 7.22515e-05 > 1 $$$$ ZINC03814257 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -5.0084 -2.6476 -0.0218 C 0 0 0 0 0 0 -5.6074 -1.2984 0.3490 C 0 0 0 0 0 0 -6.9663 -1.2576 0.7315 C 0 0 0 0 0 0 -7.5787 -0.0404 1.0795 C 0 0 0 0 0 0 -6.8345 1.1510 1.0533 C 0 0 0 0 0 0 -5.4794 1.1224 0.6749 C 0 0 0 0 0 0 -4.8504 -0.0930 0.3120 C 0 0 0 0 0 0 -3.3951 -0.0717 -0.0716 C 0 0 0 0 0 0 -2.5927 -0.9148 0.3289 O 0 0 0 0 0 0 -3.0424 0.9169 -0.9041 N 0 0 0 0 0 0 -1.7001 1.0913 -1.4438 C 0 0 0 0 0 0 -0.7491 1.7113 -0.3982 C 0 0 0 0 0 0 0.7407 1.6992 -0.7989 C 0 0 0 0 0 0 1.3274 0.2712 -0.8048 C 0 0 0 0 0 0 2.8375 0.2625 -1.0982 C 0 0 0 0 0 0 3.0701 2.5225 -0.1523 C 0 0 0 0 0 0 1.5658 2.5714 0.1667 C 0 0 0 0 0 0 5.0533 1.0585 -0.2939 C 0 0 0 0 0 0 5.5863 -0.2976 0.1264 C 0 0 0 0 0 0 5.7147 -0.6117 1.4974 C 0 0 0 0 0 0 6.1913 -1.8773 1.8896 C 0 0 0 0 0 0 6.5444 -2.8308 0.9163 C 0 0 0 0 0 0 6.4267 -2.5183 -0.4510 C 0 0 0 0 0 0 5.9508 -1.2538 -0.8471 C 0 0 0 0 0 0 3.5780 1.1258 -0.1383 N 0 3 0 0 0 0 -4.2891 -2.9638 0.7344 H 0 0 0 0 0 0 -5.7750 -3.4194 -0.0943 H 0 0 0 0 0 0 -4.4999 -2.5983 -0.9849 H 0 0 0 0 0 0 -7.5518 -2.1656 0.7621 H 0 0 0 0 0 0 -8.6189 -0.0236 1.3725 H 0 0 0 0 0 0 -7.3030 2.0845 1.3309 H 0 0 0 0 0 0 -4.9204 2.0467 0.6818 H 0 0 0 0 0 0 -3.7826 1.5255 -1.2209 H 0 0 0 0 0 0 -1.3417 0.1192 -1.7842 H 0 0 0 0 0 0 -1.7552 1.7254 -2.3293 H 0 0 0 0 0 0 -1.0723 2.7375 -0.2149 H 0 0 0 0 0 0 -0.8597 1.1951 0.5573 H 0 0 0 0 0 0 0.8277 2.1217 -1.8020 H 0 0 0 0 0 0 1.1351 -0.2136 0.1547 H 0 0 0 0 0 0 0.8255 -0.3459 -1.5509 H 0 0 0 0 0 0 3.0220 0.6005 -2.1197 H 0 0 0 0 0 0 3.1938 -0.7671 -1.0409 H 0 0 0 0 0 0 3.2605 2.9755 -1.1274 H 0 0 0 0 0 0 3.6087 3.1235 0.5829 H 0 0 0 0 0 0 1.2190 3.6056 0.1187 H 0 0 0 0 0 0 1.3961 2.2478 1.1956 H 0 0 0 0 0 0 5.3421 1.2825 -1.3227 H 0 0 0 0 0 0 5.5352 1.8116 0.3326 H 0 0 0 0 0 0 5.4616 0.1078 2.2636 H 0 0 0 0 0 0 6.2950 -2.1202 2.9386 H 0 0 0 0 0 0 6.9149 -3.8009 1.2190 H 0 0 0 0 0 0 6.7092 -3.2517 -1.1943 H 0 0 0 0 0 0 5.8755 -1.0327 -1.9029 H 0 0 0 0 0 0 3.3891 0.7512 0.7816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 25 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 M CHG 1 25 1 M END > ache_clustered_3D_MM.sdf > ZINC03814257 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 44.0364 > 7.10729e-05 > 1 $$$$ ZINC03814258 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 7.4476 2.6450 0.7329 C 0 0 0 0 0 0 6.7624 1.2990 0.6168 C 0 0 0 0 0 0 7.4884 0.1138 0.8492 C 0 0 0 0 0 0 6.8475 -1.1357 0.7550 C 0 0 0 0 0 0 5.4806 -1.2053 0.4216 C 0 0 0 0 0 0 4.7460 -0.0220 0.1715 C 0 0 0 0 0 0 5.3934 1.2276 0.2858 C 0 0 0 0 0 0 3.2861 -0.0735 -0.1706 C 0 0 0 0 0 0 2.5107 0.8212 0.1653 O 0 0 0 0 0 0 2.9002 -1.1203 -0.9126 N 0 0 0 0 0 0 1.5451 -1.3086 -1.4146 C 0 0 0 0 0 0 0.5970 -1.8116 -0.3052 C 0 0 0 0 0 0 -0.8990 -1.7889 -0.6810 C 0 0 0 0 0 0 -1.4455 -0.3494 -0.7953 C 0 0 0 0 0 0 -2.9600 -0.3201 -1.0634 C 0 0 0 0 0 0 -3.2381 -2.4867 0.0699 C 0 0 0 0 0 0 -1.7300 -2.5539 0.3668 C 0 0 0 0 0 0 -5.1816 -0.9811 -0.1594 C 0 0 0 0 0 0 -5.6682 0.4200 0.1568 C 0 0 0 0 0 0 -5.7620 0.8486 1.4993 C 0 0 0 0 0 0 -6.1953 2.1555 1.7940 C 0 0 0 0 0 0 -6.5394 3.0365 0.7516 C 0 0 0 0 0 0 -6.4561 2.6101 -0.5872 C 0 0 0 0 0 0 -6.0236 1.3039 -0.8859 C 0 0 0 0 0 0 -3.7061 -1.0791 -0.0232 N 0 3 0 0 0 0 7.3846 3.0118 1.7576 H 0 0 0 0 0 0 8.5004 2.5714 0.4585 H 0 0 0 0 0 0 6.9805 3.3792 0.0759 H 0 0 0 0 0 0 8.5367 0.1590 1.1089 H 0 0 0 0 0 0 7.4065 -2.0405 0.9461 H 0 0 0 0 0 0 5.0043 -2.1733 0.3744 H 0 0 0 0 0 0 4.8314 2.1360 0.1165 H 0 0 0 0 0 0 3.6220 -1.7650 -1.1975 H 0 0 0 0 0 0 1.5702 -2.0183 -2.2421 H 0 0 0 0 0 0 1.2038 -0.3613 -1.8336 H 0 0 0 0 0 0 0.8951 -2.8280 -0.0421 H 0 0 0 0 0 0 0.7395 -1.2215 0.6021 H 0 0 0 0 0 0 -1.0168 -2.2896 -1.6442 H 0 0 0 0 0 0 -1.2215 0.2068 0.1174 H 0 0 0 0 0 0 -0.9408 0.1894 -1.5981 H 0 0 0 0 0 0 -3.1732 -0.7352 -2.0503 H 0 0 0 0 0 0 -3.2859 0.7209 -1.0856 H 0 0 0 0 0 0 -3.4596 -3.0125 -0.8612 H 0 0 0 0 0 0 -3.7794 -3.0090 0.8610 H 0 0 0 0 0 0 -1.4134 -3.5984 0.3989 H 0 0 0 0 0 0 -1.5318 -2.1520 1.3626 H 0 0 0 0 0 0 -5.4961 -1.2798 -1.1613 H 0 0 0 0 0 0 -5.6726 -1.6658 0.5348 H 0 0 0 0 0 0 -5.5150 0.1868 2.3177 H 0 0 0 0 0 0 -6.2724 2.4863 2.8210 H 0 0 0 0 0 0 -6.8765 4.0386 0.9796 H 0 0 0 0 0 0 -6.7316 3.2885 -1.3835 H 0 0 0 0 0 0 -5.9743 0.9953 -1.9210 H 0 0 0 0 0 0 -3.4892 -0.6359 0.8592 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 25 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 M CHG 1 25 1 M END > ache_clustered_3D_MM.sdf > ZINC03814258 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 36.9072 > 7.46876e-05 > 1 $$$$ ZINC03814259 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 8.8491 0.6749 1.2650 C 0 0 0 0 0 0 7.3837 0.5427 0.9040 C 0 0 0 0 0 0 6.5960 1.6957 0.7142 C 0 0 0 0 0 0 5.2339 1.5733 0.3775 C 0 0 0 0 0 0 4.6473 0.2996 0.2146 C 0 0 0 0 0 0 5.4394 -0.8546 0.4204 C 0 0 0 0 0 0 6.8018 -0.7325 0.7579 C 0 0 0 0 0 0 3.1916 0.1905 -0.1322 C 0 0 0 0 0 0 2.3748 1.0355 0.2330 O 0 0 0 0 0 0 2.8559 -0.8467 -0.9112 N 0 0 0 0 0 0 1.5116 -1.0797 -1.4234 C 0 0 0 0 0 0 0.5856 -1.6627 -0.3346 C 0 0 0 0 0 0 -0.9101 -1.6898 -0.7121 C 0 0 0 0 0 0 -1.5171 -0.2715 -0.7742 C 0 0 0 0 0 0 -3.0315 -0.2965 -1.0434 C 0 0 0 0 0 0 -3.2176 -2.5133 0.0089 C 0 0 0 0 0 0 -1.7080 -2.5275 0.3055 C 0 0 0 0 0 0 -5.2231 -1.0838 -0.1678 C 0 0 0 0 0 0 -5.7686 0.2827 0.1991 C 0 0 0 0 0 0 -5.8804 0.6572 1.5564 C 0 0 0 0 0 0 -6.3687 1.9329 1.8984 C 0 0 0 0 0 0 -6.7497 2.8363 0.8886 C 0 0 0 0 0 0 -6.6485 2.4636 -0.4649 C 0 0 0 0 0 0 -6.1611 1.1888 -0.8108 C 0 0 0 0 0 0 -3.7448 -1.1242 -0.0331 N 0 3 0 0 0 0 9.0261 1.5780 1.8501 H 0 0 0 0 0 0 9.1850 -0.1777 1.8560 H 0 0 0 0 0 0 9.4565 0.7273 0.3612 H 0 0 0 0 0 0 7.0312 2.6784 0.8288 H 0 0 0 0 0 0 4.6357 2.4637 0.2412 H 0 0 0 0 0 0 5.0114 -1.8422 0.3344 H 0 0 0 0 0 0 7.3982 -1.6210 0.9103 H 0 0 0 0 0 0 3.6073 -1.4466 -1.2166 H 0 0 0 0 0 0 1.5703 -1.7592 -2.2743 H 0 0 0 0 0 0 1.1283 -0.1354 -1.8115 H 0 0 0 0 0 0 0.9266 -2.6743 -0.1080 H 0 0 0 0 0 0 0.7023 -1.1004 0.5938 H 0 0 0 0 0 0 -1.0062 -2.1593 -1.6932 H 0 0 0 0 0 0 -1.3170 0.2596 0.1588 H 0 0 0 0 0 0 -1.0358 0.3175 -1.5557 H 0 0 0 0 0 0 -3.2269 -0.6837 -2.0452 H 0 0 0 0 0 0 -3.4012 0.7299 -1.0278 H 0 0 0 0 0 0 -3.4166 -3.0132 -0.9413 H 0 0 0 0 0 0 -3.7362 -3.0868 0.7794 H 0 0 0 0 0 0 -1.3474 -3.5581 0.2996 H 0 0 0 0 0 0 -1.5270 -2.1545 1.3157 H 0 0 0 0 0 0 -5.5246 -1.3583 -1.1806 H 0 0 0 0 0 0 -5.6846 -1.8139 0.5000 H 0 0 0 0 0 0 -5.6056 -0.0233 2.3502 H 0 0 0 0 0 0 -6.4597 2.2219 2.9368 H 0 0 0 0 0 0 -7.1290 3.8142 1.1530 H 0 0 0 0 0 0 -6.9524 3.1586 -1.2360 H 0 0 0 0 0 0 -6.0988 0.9210 -1.8565 H 0 0 0 0 0 0 -3.5468 -0.7050 0.8654 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 25 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 M CHG 1 25 1 M END > ache_clustered_3D_MM.sdf > ZINC03814259 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 36.9206 > 6.48326e-05 > 1 $$$$ ZINC03814222 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.3581 2.0202 -0.0194 C 0 0 0 0 0 0 3.0646 0.6409 -0.4304 N 0 0 0 0 0 0 1.6706 0.3821 -0.8238 C 0 0 0 0 0 0 0.8697 -0.2585 0.3281 C 0 0 0 0 0 0 -0.5220 -0.7716 -0.0919 C 0 0 0 0 0 0 -1.4947 0.3622 -0.4673 C 0 0 0 0 0 0 -2.8835 -0.1847 -0.8455 C 0 0 0 0 0 0 -2.5446 -2.1453 0.6116 C 0 0 0 0 0 0 -1.1558 -1.6254 1.0205 C 0 0 0 0 0 0 -4.8365 -1.4920 -0.0294 C 0 0 0 0 0 0 -5.8182 -0.3369 0.0131 C 0 0 0 0 0 0 -6.2421 0.1841 1.2557 C 0 0 0 0 0 0 -7.1392 1.2686 1.2969 C 0 0 0 0 0 0 -7.6182 1.8337 0.1001 C 0 0 0 0 0 0 -7.2054 1.3115 -1.1401 C 0 0 0 0 0 0 -6.3089 0.2267 -1.1854 C 0 0 0 0 0 0 3.9933 -0.3491 -0.5069 C 0 0 0 0 0 0 3.7309 -1.4582 -0.9737 O 0 0 0 0 0 0 5.3884 -0.0824 -0.0108 C 0 0 0 0 0 0 6.4881 -0.3475 -0.8559 C 0 0 0 0 0 0 7.8047 -0.1298 -0.4042 C 0 0 0 0 0 0 8.0317 0.3390 0.9036 C 0 0 0 0 0 0 6.9431 0.5794 1.7632 C 0 0 0 0 0 0 5.6265 0.3614 1.3112 C 0 0 0 0 0 0 -3.4527 -1.0273 0.2430 N 0 3 0 0 0 0 3.3194 2.1108 1.0661 H 0 0 0 0 0 0 4.3461 2.3414 -0.3542 H 0 0 0 0 0 0 2.6508 2.7388 -0.4325 H 0 0 0 0 0 0 1.6525 -0.2696 -1.7002 H 0 0 0 0 0 0 1.1889 1.3025 -1.1520 H 0 0 0 0 0 0 1.4426 -1.1033 0.7158 H 0 0 0 0 0 0 0.7851 0.4478 1.1557 H 0 0 0 0 0 0 -0.3840 -1.4132 -0.9653 H 0 0 0 0 0 0 -1.5836 1.0684 0.3604 H 0 0 0 0 0 0 -1.1009 0.9343 -1.3088 H 0 0 0 0 0 0 -2.8152 -0.7680 -1.7659 H 0 0 0 0 0 0 -3.5410 0.6592 -1.0596 H 0 0 0 0 0 0 -2.4506 -2.8369 -0.2283 H 0 0 0 0 0 0 -2.9694 -2.7152 1.4401 H 0 0 0 0 0 0 -0.5069 -2.4733 1.2502 H 0 0 0 0 0 0 -1.2283 -1.0454 1.9425 H 0 0 0 0 0 0 -4.8879 -2.0049 -0.9920 H 0 0 0 0 0 0 -5.1479 -2.2187 0.7236 H 0 0 0 0 0 0 -5.8988 -0.2416 2.1883 H 0 0 0 0 0 0 -7.4706 1.6668 2.2465 H 0 0 0 0 0 0 -8.3119 2.6630 0.1332 H 0 0 0 0 0 0 -7.5859 1.7426 -2.0563 H 0 0 0 0 0 0 -6.0119 -0.1641 -2.1489 H 0 0 0 0 0 0 6.3210 -0.7205 -1.8570 H 0 0 0 0 0 0 8.6410 -0.3290 -1.0592 H 0 0 0 0 0 0 9.0422 0.5022 1.2508 H 0 0 0 0 0 0 7.1209 0.9229 2.7724 H 0 0 0 0 0 0 4.8020 0.5280 1.9883 H 0 0 0 0 0 0 -3.5276 -0.4300 1.0548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 25 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 M CHG 1 25 1 M END > ache_clustered_3D_MM.sdf > ZINC03814222 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 64.1018 > 6.67419e-05 > 1 $$$$ ZINC03814264 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -7.1916 2.7385 1.0439 C 0 0 0 0 0 0 -7.1128 2.3973 -0.3193 C 0 0 0 0 0 0 -6.6028 1.1425 -0.7040 C 0 0 0 0 0 0 -6.1652 0.2251 0.2767 C 0 0 0 0 0 0 -6.2547 0.5677 1.6441 C 0 0 0 0 0 0 -6.7656 1.8233 2.0248 C 0 0 0 0 0 0 -5.5956 -1.1195 -0.1322 C 0 0 0 0 0 0 -3.5526 -2.5024 -0.0324 C 0 0 0 0 0 0 -2.0364 -2.4857 0.2282 C 0 0 0 0 0 0 -1.2839 -1.6076 -0.7900 C 0 0 0 0 0 0 -1.9250 -0.2034 -0.8061 C 0 0 0 0 0 0 -3.4447 -0.2594 -1.0399 C 0 0 0 0 0 0 0.2203 -1.5552 -0.4510 C 0 0 0 0 0 0 1.1038 -0.9245 -1.5480 C 0 0 0 0 0 0 2.4683 -0.7188 -1.0793 N 0 0 0 0 0 0 2.8425 0.2845 -0.2741 C 0 0 0 0 0 0 2.0505 1.1252 0.1499 O 0 0 0 0 0 0 4.3102 0.3640 0.0290 C 0 0 0 0 0 0 4.9172 1.6234 0.2268 C 0 0 0 0 0 0 6.2911 1.7174 0.5266 C 0 0 0 0 0 0 7.0729 0.5486 0.6426 C 0 0 0 0 0 0 6.4670 -0.7136 0.4618 C 0 0 0 0 0 0 5.0934 -0.8066 0.1620 C 0 0 0 0 0 0 8.5170 0.6515 0.9596 C 0 0 0 0 0 0 9.2647 -0.3186 1.0744 O 0 0 0 0 0 0 -4.1140 -1.1261 -0.0320 N 0 3 0 0 0 0 -7.5884 3.7008 1.3381 H 0 0 0 0 0 0 -7.4513 3.1008 -1.0680 H 0 0 0 0 0 0 -6.5584 0.8986 -1.7565 H 0 0 0 0 0 0 -5.9455 -0.1227 2.4164 H 0 0 0 0 0 0 -6.8398 2.0878 3.0711 H 0 0 0 0 0 0 -5.9139 -1.3798 -1.1436 H 0 0 0 0 0 0 -6.0237 -1.8747 0.5298 H 0 0 0 0 0 0 -3.7624 -2.9870 -0.9881 H 0 0 0 0 0 0 -4.0386 -3.1045 0.7376 H 0 0 0 0 0 0 -1.6516 -3.5068 0.1913 H 0 0 0 0 0 0 -1.8398 -2.1298 1.2416 H 0 0 0 0 0 0 -1.3949 -2.0581 -1.7785 H 0 0 0 0 0 0 -1.7149 0.3120 0.1335 H 0 0 0 0 0 0 -1.4763 0.4131 -1.5859 H 0 0 0 0 0 0 -3.6549 -0.6294 -2.0452 H 0 0 0 0 0 0 -3.8383 0.7570 -0.9927 H 0 0 0 0 0 0 0.5885 -2.5648 -0.2603 H 0 0 0 0 0 0 0.3512 -1.0136 0.4878 H 0 0 0 0 0 0 0.7070 0.0368 -1.8767 H 0 0 0 0 0 0 1.1274 -1.5651 -2.4303 H 0 0 0 0 0 0 3.2005 -1.3171 -1.4312 H 0 0 0 0 0 0 4.3241 2.5243 0.1471 H 0 0 0 0 0 0 6.7372 2.6919 0.6700 H 0 0 0 0 0 0 7.0576 -1.6149 0.5604 H 0 0 0 0 0 0 4.6510 -1.7855 0.0494 H 0 0 0 0 0 0 8.8795 1.6718 1.0867 H 0 0 0 0 0 0 -3.9058 -0.7217 0.8709 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 26 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 26 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 26 53 1 0 0 0 M CHG 1 26 1 M END > ache_clustered_3D_MM.sdf > ZINC03814264 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 44.4053 > 6.55656e-05 > 1 $$$$ ZINC03814255 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 7.4716 -2.1989 -1.7133 C 0 0 0 0 0 0 6.9058 -1.3171 -0.6181 C 0 0 0 0 0 0 7.3021 -1.5175 0.7192 C 0 0 0 0 0 0 6.7942 -0.6910 1.7386 C 0 0 0 0 0 0 5.8837 0.3360 1.4266 C 0 0 0 0 0 0 5.4766 0.5368 0.0897 C 0 0 0 0 0 0 5.9963 -0.2873 -0.9323 C 0 0 0 0 0 0 4.4785 1.6285 -0.2421 C 0 0 0 0 0 0 2.1626 2.3646 0.1885 C 0 0 0 0 0 0 0.7749 1.9259 0.6865 C 0 0 0 0 0 0 0.1797 0.8192 -0.2018 C 0 0 0 0 0 0 1.1797 -0.3497 -0.2813 C 0 0 0 0 0 0 2.5664 0.1221 -0.7559 C 0 0 0 0 0 0 -1.2114 0.3897 0.3055 C 0 0 0 0 0 0 -1.9762 -0.5238 -0.6738 C 0 0 0 0 0 0 -3.3733 -0.7130 -0.2527 N 0 0 0 0 0 0 -3.6501 -1.9603 0.4719 C 0 0 0 0 0 0 -4.3181 0.2086 -0.5788 C 0 0 0 0 0 0 -4.0665 1.1796 -1.2933 O 0 0 0 0 0 0 -5.7182 0.0364 -0.0558 C 0 0 0 0 0 0 -6.8046 0.0664 -0.9574 C 0 0 0 0 0 0 -8.1262 -0.0671 -0.4880 C 0 0 0 0 0 0 -8.3721 -0.2147 0.8903 C 0 0 0 0 0 0 -7.2976 -0.2176 1.7998 C 0 0 0 0 0 0 -5.9760 -0.0838 1.3300 C 0 0 0 0 0 0 3.0977 1.2114 0.1103 N 0 3 0 0 0 0 8.4198 -1.7951 -2.0699 H 0 0 0 0 0 0 7.6506 -3.2099 -1.3450 H 0 0 0 0 0 0 6.7887 -2.2682 -2.5605 H 0 0 0 0 0 0 8.0069 -2.2997 0.9675 H 0 0 0 0 0 0 7.1142 -0.8447 2.7603 H 0 0 0 0 0 0 5.5174 0.9660 2.2251 H 0 0 0 0 0 0 5.7078 -0.1356 -1.9634 H 0 0 0 0 0 0 4.7620 2.5191 0.3222 H 0 0 0 0 0 0 4.5416 1.8995 -1.2979 H 0 0 0 0 0 0 2.5601 3.1236 0.8649 H 0 0 0 0 0 0 2.0742 2.8353 -0.7929 H 0 0 0 0 0 0 0.8383 1.5825 1.7208 H 0 0 0 0 0 0 0.1066 2.7896 0.6979 H 0 0 0 0 0 0 0.0489 1.2322 -1.2046 H 0 0 0 0 0 0 1.2637 -0.8373 0.6918 H 0 0 0 0 0 0 0.8138 -1.1136 -0.9691 H 0 0 0 0 0 0 2.5076 0.4686 -1.7896 H 0 0 0 0 0 0 3.2427 -0.7340 -0.7523 H 0 0 0 0 0 0 -1.1318 -0.0976 1.2786 H 0 0 0 0 0 0 -1.8073 1.2895 0.4715 H 0 0 0 0 0 0 -1.9512 -0.0988 -1.6797 H 0 0 0 0 0 0 -1.4714 -1.4849 -0.7657 H 0 0 0 0 0 0 -3.6329 -1.7878 1.5479 H 0 0 0 0 0 0 -4.6246 -2.3749 0.2076 H 0 0 0 0 0 0 -2.9209 -2.7404 0.2545 H 0 0 0 0 0 0 -6.6233 0.1930 -2.0158 H 0 0 0 0 0 0 -8.9520 -0.0494 -1.1850 H 0 0 0 0 0 0 -9.3865 -0.3132 1.2501 H 0 0 0 0 0 0 -7.4903 -0.3138 2.8589 H 0 0 0 0 0 0 -5.1630 -0.0648 2.0405 H 0 0 0 0 0 0 3.1671 0.8249 1.0415 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 26 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 26 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 56 1 0 0 0 26 57 1 0 0 0 M CHG 1 26 1 M END > ache_clustered_3D_MM.sdf > ZINC03814255 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 61.1926 > 7.46092e-05 > 1 $$$$ ZINC03814254 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 5.6168 -0.0581 2.3960 C 0 0 0 0 0 0 6.0365 -0.3977 0.9738 C 0 0 0 0 0 0 6.9223 -1.4783 0.7749 C 0 0 0 0 0 0 7.3606 -1.8164 -0.5181 C 0 0 0 0 0 0 6.9212 -1.0720 -1.6262 C 0 0 0 0 0 0 6.0373 0.0062 -1.4408 C 0 0 0 0 0 0 5.5823 0.3464 -0.1469 C 0 0 0 0 0 0 4.6033 1.4984 0.0065 C 0 0 0 0 0 0 2.3267 2.0154 0.8110 C 0 0 0 0 0 0 0.9490 1.4205 1.1491 C 0 0 0 0 0 0 0.2875 0.7883 -0.0882 C 0 0 0 0 0 0 1.2506 -0.2494 -0.6954 C 0 0 0 0 0 0 2.6290 0.3660 -0.9983 C 0 0 0 0 0 0 -1.0927 0.1975 0.2624 C 0 0 0 0 0 0 -1.9234 -0.2165 -0.9693 C 0 0 0 0 0 0 -3.3061 -0.5545 -0.5965 N 0 0 0 0 0 0 -3.5876 -1.9889 -0.4521 C 0 0 0 0 0 0 -4.2371 0.4263 -0.4558 C 0 0 0 0 0 0 -3.9882 1.6061 -0.7064 O 0 0 0 0 0 0 -5.6181 0.0608 0.0163 C 0 0 0 0 0 0 -6.7406 0.4778 -0.7322 C 0 0 0 0 0 0 -8.0442 0.1695 -0.2963 C 0 0 0 0 0 0 -8.2355 -0.5445 0.9018 C 0 0 0 0 0 0 -7.1238 -0.9402 1.6695 C 0 0 0 0 0 0 -5.8201 -0.6314 1.2334 C 0 0 0 0 0 0 3.2241 0.9912 0.2153 N 0 3 0 0 0 0 5.9210 0.9555 2.6595 H 0 0 0 0 0 0 4.5406 -0.1552 2.5318 H 0 0 0 0 0 0 6.0933 -0.7280 3.1141 H 0 0 0 0 0 0 7.2852 -2.0558 1.6145 H 0 0 0 0 0 0 8.0448 -2.6422 -0.6584 H 0 0 0 0 0 0 7.2703 -1.3280 -2.6174 H 0 0 0 0 0 0 5.7187 0.5673 -2.3084 H 0 0 0 0 0 0 4.9229 2.1123 0.8497 H 0 0 0 0 0 0 4.6392 2.1517 -0.8675 H 0 0 0 0 0 0 2.7729 2.4198 1.7215 H 0 0 0 0 0 0 2.2119 2.8528 0.1195 H 0 0 0 0 0 0 1.0455 0.6774 1.9429 H 0 0 0 0 0 0 0.3059 2.2065 1.5507 H 0 0 0 0 0 0 0.1267 1.5823 -0.8211 H 0 0 0 0 0 0 1.3612 -1.0985 -0.0184 H 0 0 0 0 0 0 0.8356 -0.6545 -1.6196 H 0 0 0 0 0 0 2.5376 1.1118 -1.7904 H 0 0 0 0 0 0 3.2820 -0.4188 -1.3826 H 0 0 0 0 0 0 -0.9862 -0.6527 0.9380 H 0 0 0 0 0 0 -1.6553 0.9503 0.8182 H 0 0 0 0 0 0 -1.9299 0.5907 -1.7052 H 0 0 0 0 0 0 -1.4495 -1.0542 -1.4798 H 0 0 0 0 0 0 -3.5189 -2.2873 0.5939 H 0 0 0 0 0 0 -4.5843 -2.2450 -0.8158 H 0 0 0 0 0 0 -2.8917 -2.6100 -1.0154 H 0 0 0 0 0 0 -6.6008 1.0381 -1.6464 H 0 0 0 0 0 0 -8.8981 0.4867 -0.8780 H 0 0 0 0 0 0 -9.2361 -0.7774 1.2376 H 0 0 0 0 0 0 -7.2740 -1.4732 2.5976 H 0 0 0 0 0 0 -4.9774 -0.9211 1.8434 H 0 0 0 0 0 0 3.3213 0.2500 0.8951 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 26 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 56 1 0 0 0 26 57 1 0 0 0 M CHG 1 26 1 M END > ache_clustered_3D_MM.sdf > ZINC03814254 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 63.4203 > 6.92036e-05 > 1 $$$$ ZINC03814252 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 2.6823 2.5538 0.9050 C 0 0 0 0 0 0 3.3102 1.9188 -0.3471 C 0 0 0 0 0 0 2.9674 0.4917 -0.4872 N 0 0 0 0 0 0 1.5683 0.2302 -0.8675 C 0 0 0 0 0 0 0.7630 -0.4133 0.2831 C 0 0 0 0 0 0 -0.6389 -0.8987 -0.1347 C 0 0 0 0 0 0 -1.5985 0.2565 -0.4775 C 0 0 0 0 0 0 -2.9995 -0.2621 -0.8505 C 0 0 0 0 0 0 -2.6744 -2.2562 0.5636 C 0 0 0 0 0 0 -1.2738 -1.7652 0.9673 C 0 0 0 0 0 0 -4.9632 -1.5553 -0.0370 C 0 0 0 0 0 0 -5.9261 -0.3861 0.0392 C 0 0 0 0 0 0 -6.3269 0.1176 1.2964 C 0 0 0 0 0 0 -7.2064 1.2149 1.3690 C 0 0 0 0 0 0 -7.6906 1.8100 0.1889 C 0 0 0 0 0 0 -7.3009 1.3051 -1.0658 C 0 0 0 0 0 0 -6.4221 0.2077 -1.1424 C 0 0 0 0 0 0 3.8607 -0.5356 -0.4565 C 0 0 0 0 0 0 3.5546 -1.6781 -0.8014 O 0 0 0 0 0 0 5.2655 -0.2793 0.0148 C 0 0 0 0 0 0 5.5203 0.2760 1.2902 C 0 0 0 0 0 0 6.8442 0.4856 1.7241 C 0 0 0 0 0 0 7.9227 0.1254 0.8939 C 0 0 0 0 0 0 7.6776 -0.4543 -0.3654 C 0 0 0 0 0 0 6.3536 -0.6633 -0.7991 C 0 0 0 0 0 0 -3.5692 -1.1173 0.2279 N 0 3 0 0 0 0 1.5938 2.5505 0.8571 H 0 0 0 0 0 0 2.9794 2.0343 1.8154 H 0 0 0 0 0 0 2.9981 3.5930 1.0049 H 0 0 0 0 0 0 4.3867 2.0909 -0.3400 H 0 0 0 0 0 0 2.9648 2.4515 -1.2342 H 0 0 0 0 0 0 1.5517 -0.4181 -1.7463 H 0 0 0 0 0 0 1.0872 1.1550 -1.1853 H 0 0 0 0 0 0 1.3210 -1.2725 0.6600 H 0 0 0 0 0 0 0.6922 0.2808 1.1215 H 0 0 0 0 0 0 -0.5179 -1.5247 -1.0217 H 0 0 0 0 0 0 -1.6677 0.9477 0.3645 H 0 0 0 0 0 0 -1.2053 0.8390 -1.3121 H 0 0 0 0 0 0 -2.9502 -0.8283 -1.7827 H 0 0 0 0 0 0 -3.6465 0.5954 -1.0406 H 0 0 0 0 0 0 -2.6000 -2.9319 -0.2910 H 0 0 0 0 0 0 -3.0986 -2.8363 1.3852 H 0 0 0 0 0 0 -0.6353 -2.6271 1.1729 H 0 0 0 0 0 0 -1.3276 -1.2030 1.9015 H 0 0 0 0 0 0 -5.0336 -2.0485 -1.0086 H 0 0 0 0 0 0 -5.2772 -2.2914 0.7056 H 0 0 0 0 0 0 -5.9793 -0.3310 2.2166 H 0 0 0 0 0 0 -7.5203 1.6000 2.3299 H 0 0 0 0 0 0 -8.3708 2.6491 0.2462 H 0 0 0 0 0 0 -7.6854 1.7594 -1.9690 H 0 0 0 0 0 0 -6.1426 -0.1692 -2.1166 H 0 0 0 0 0 0 4.7025 0.5360 1.9446 H 0 0 0 0 0 0 7.0349 0.9150 2.6973 H 0 0 0 0 0 0 8.9387 0.2822 1.2275 H 0 0 0 0 0 0 8.5056 -0.7449 -0.9964 H 0 0 0 0 0 0 6.1718 -1.1211 -1.7616 H 0 0 0 0 0 0 -3.6252 -0.5353 1.0522 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 26 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 56 1 0 0 0 26 57 1 0 0 0 M CHG 1 26 1 M END > ache_clustered_3D_MM.sdf > ZINC03814252 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 67.6451 > 0.000105039 > 1 $$$$ ZINC03814263 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 9.1153 -0.3032 1.3466 C 0 0 0 0 0 0 8.2641 0.8236 1.1978 O 0 0 0 0 0 0 6.9445 0.6058 0.8694 C 0 0 0 0 0 0 6.1260 1.7438 0.7352 C 0 0 0 0 0 0 4.7637 1.6183 0.4015 C 0 0 0 0 0 0 4.1952 0.3458 0.1837 C 0 0 0 0 0 0 5.0080 -0.8017 0.3328 C 0 0 0 0 0 0 6.3712 -0.6740 0.6681 C 0 0 0 0 0 0 2.7383 0.2303 -0.1575 C 0 0 0 0 0 0 1.9133 1.0462 0.2519 O 0 0 0 0 0 0 2.4103 -0.7750 -0.9805 N 0 0 0 0 0 0 1.0656 -0.9976 -1.4970 C 0 0 0 0 0 0 0.1474 -1.6334 -0.4311 C 0 0 0 0 0 0 -1.3502 -1.6488 -0.8018 C 0 0 0 0 0 0 -1.9628 -0.2316 -0.7947 C 0 0 0 0 0 0 -3.4785 -0.2497 -1.0575 C 0 0 0 0 0 0 -3.6513 -2.5137 -0.1087 C 0 0 0 0 0 0 -2.1400 -2.5359 0.1796 C 0 0 0 0 0 0 -5.6629 -1.0854 -0.2093 C 0 0 0 0 0 0 -6.2116 0.2605 0.2233 C 0 0 0 0 0 0 -6.3184 0.5708 1.5971 C 0 0 0 0 0 0 -6.8096 1.8273 2.0004 C 0 0 0 0 0 0 -7.1986 2.7754 1.0356 C 0 0 0 0 0 0 -7.1025 2.4665 -0.3343 C 0 0 0 0 0 0 -6.6122 1.2111 -0.7415 C 0 0 0 0 0 0 -4.1838 -1.1263 -0.0835 N 0 3 0 0 0 0 9.1879 -0.8734 0.4195 H 0 0 0 0 0 0 10.1188 0.0360 1.6036 H 0 0 0 0 0 0 8.7735 -0.9578 2.1493 H 0 0 0 0 0 0 6.5507 2.7246 0.8943 H 0 0 0 0 0 0 4.1531 2.5059 0.3111 H 0 0 0 0 0 0 4.5948 -1.7911 0.2052 H 0 0 0 0 0 0 6.9575 -1.5742 0.7716 H 0 0 0 0 0 0 3.1655 -1.3511 -1.3203 H 0 0 0 0 0 0 1.1261 -1.6400 -2.3761 H 0 0 0 0 0 0 0.6734 -0.0409 -1.8438 H 0 0 0 0 0 0 0.4934 -2.6530 -0.2527 H 0 0 0 0 0 0 0.2665 -1.1140 0.5216 H 0 0 0 0 0 0 -1.4498 -2.0725 -1.8033 H 0 0 0 0 0 0 -1.7600 0.2563 0.1611 H 0 0 0 0 0 0 -1.4877 0.3954 -1.5501 H 0 0 0 0 0 0 -3.6775 -0.5904 -2.0753 H 0 0 0 0 0 0 -3.8518 0.7735 -0.9922 H 0 0 0 0 0 0 -3.8533 -2.9697 -1.0800 H 0 0 0 0 0 0 -4.1640 -3.1244 0.6369 H 0 0 0 0 0 0 -1.7759 -3.5638 0.1240 H 0 0 0 0 0 0 -1.9554 -2.2096 1.2052 H 0 0 0 0 0 0 -5.9683 -1.3136 -1.2324 H 0 0 0 0 0 0 -6.1186 -1.8476 0.4258 H 0 0 0 0 0 0 -6.0375 -0.1449 2.3571 H 0 0 0 0 0 0 -6.8967 2.0673 3.0515 H 0 0 0 0 0 0 -7.5801 3.7385 1.3469 H 0 0 0 0 0 0 -7.4125 3.1956 -1.0707 H 0 0 0 0 0 0 -6.5538 0.9925 -1.7988 H 0 0 0 0 0 0 -3.9833 -0.7484 0.8326 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 26 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 M CHG 1 26 1 M END > ache_clustered_3D_MM.sdf > ZINC03814263 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 39.8817 > 8.72431e-05 > 1 $$$$ ZINC03814267 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 8.9242 -0.5714 1.3011 C 0 0 0 0 0 0 8.0736 0.6810 1.1211 C 0 0 0 0 0 0 8.6046 1.7809 1.2614 O 0 0 0 0 0 0 6.6318 0.5020 0.7805 C 0 0 0 0 0 0 5.8189 1.6457 0.6153 C 0 0 0 0 0 0 4.4534 1.5163 0.2953 C 0 0 0 0 0 0 3.8760 0.2411 0.1226 C 0 0 0 0 0 0 4.6817 -0.9071 0.3018 C 0 0 0 0 0 0 6.0484 -0.7780 0.6235 C 0 0 0 0 0 0 2.4158 0.1255 -0.2039 C 0 0 0 0 0 0 1.5996 0.9589 0.1878 O 0 0 0 0 0 0 2.0740 -0.9005 -0.9953 N 0 0 0 0 0 0 0.7246 -1.1229 -1.4998 C 0 0 0 0 0 0 -0.1987 -1.7121 -0.4116 C 0 0 0 0 0 0 -1.6989 -1.7067 -0.7725 C 0 0 0 0 0 0 -2.2829 -0.2775 -0.7966 C 0 0 0 0 0 0 -3.8003 -0.2712 -1.0493 C 0 0 0 0 0 0 -4.0123 -2.5070 -0.0434 C 0 0 0 0 0 0 -2.4998 -2.5529 0.2357 C 0 0 0 0 0 0 -5.9954 -1.0410 -0.1670 C 0 0 0 0 0 0 -6.5137 0.3260 0.2359 C 0 0 0 0 0 0 -6.6050 0.6719 1.6022 C 0 0 0 0 0 0 -7.0679 1.9477 1.9776 C 0 0 0 0 0 0 -7.4441 2.8797 0.9922 C 0 0 0 0 0 0 -7.3634 2.5356 -0.3702 C 0 0 0 0 0 0 -6.9014 1.2608 -0.7495 C 0 0 0 0 0 0 -4.5166 -1.1089 -0.0494 N 0 3 0 0 0 0 8.5328 -1.1834 2.1130 H 0 0 0 0 0 0 8.9371 -1.1578 0.3830 H 0 0 0 0 0 0 9.9497 -0.2939 1.5449 H 0 0 0 0 0 0 6.2419 2.6339 0.7384 H 0 0 0 0 0 0 3.8463 2.4041 0.1807 H 0 0 0 0 0 0 4.2592 -1.8967 0.2081 H 0 0 0 0 0 0 6.6345 -1.6760 0.7528 H 0 0 0 0 0 0 2.8219 -1.4920 -1.3241 H 0 0 0 0 0 0 0.7736 -1.7938 -2.3581 H 0 0 0 0 0 0 0.3439 -0.1729 -1.8765 H 0 0 0 0 0 0 0.1282 -2.7333 -0.2084 H 0 0 0 0 0 0 -0.0633 -1.1705 0.5265 H 0 0 0 0 0 0 -1.8138 -2.1529 -1.7625 H 0 0 0 0 0 0 -2.0639 0.2295 0.1456 H 0 0 0 0 0 0 -1.8005 0.3211 -1.5701 H 0 0 0 0 0 0 -4.0132 -0.6328 -2.0571 H 0 0 0 0 0 0 -4.1524 0.7607 -1.0071 H 0 0 0 0 0 0 -4.2302 -2.9827 -1.0019 H 0 0 0 0 0 0 -4.5322 -3.0885 0.7203 H 0 0 0 0 0 0 -2.1570 -3.5891 0.2034 H 0 0 0 0 0 0 -2.3016 -2.2052 1.2516 H 0 0 0 0 0 0 -6.3123 -1.2879 -1.1822 H 0 0 0 0 0 0 -6.4621 -1.7779 0.4896 H 0 0 0 0 0 0 -6.3337 -0.0306 2.3778 H 0 0 0 0 0 0 -7.1432 2.2151 3.0231 H 0 0 0 0 0 0 -7.8038 3.8577 1.2822 H 0 0 0 0 0 0 -7.6634 3.2526 -1.1224 H 0 0 0 0 0 0 -6.8546 1.0153 -1.8015 H 0 0 0 0 0 0 -4.3023 -0.7125 0.8557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 27 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 M CHG 1 27 1 M END > ache_clustered_3D_MM.sdf > ZINC03814267 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 43.5985 > 6.2155e-05 > 1 $$$$ ZINC03814260 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 7.0104 0.8369 2.6366 C 0 0 0 0 0 0 5.8214 0.2770 3.1408 C 0 0 0 0 0 0 5.0028 -0.5090 2.3073 C 0 0 0 0 0 0 5.3712 -0.7344 0.9626 C 0 0 0 0 0 0 6.5695 -0.1782 0.4630 C 0 0 0 0 0 0 7.3854 0.6073 1.2995 C 0 0 0 0 0 0 4.4773 -1.5645 0.0615 C 0 0 0 0 0 0 3.6062 0.3272 -1.3050 C 0 0 0 0 0 0 2.3607 1.1902 -1.5730 C 0 0 0 0 0 0 1.1681 0.3683 -2.1041 C 0 0 0 0 0 0 0.9378 -0.8433 -1.1763 C 0 0 0 0 0 0 2.2145 -1.6543 -0.9171 C 0 0 0 0 0 0 -0.0816 1.2726 -2.2186 C 0 0 0 0 0 0 -1.3570 0.6031 -2.7868 C 0 0 0 0 0 0 -2.4721 0.7383 -1.8540 N 0 0 0 0 0 0 -2.7043 -0.0908 -0.8291 C 0 0 0 0 0 0 -2.0901 -1.1397 -0.6517 O 0 0 0 0 0 0 -3.7048 0.3925 0.1738 C 0 0 0 0 0 0 -4.9971 0.7742 -0.2548 C 0 0 0 0 0 0 -5.9700 1.1717 0.6821 C 0 0 0 0 0 0 -5.6607 1.1839 2.0543 C 0 0 0 0 0 0 -4.3745 0.8096 2.4883 C 0 0 0 0 0 0 -3.3832 0.4235 1.5586 C 0 0 0 0 0 0 -2.0323 0.0934 2.0536 N 0 3 0 0 0 0 -1.9424 -0.7094 2.9749 O 0 0 0 0 0 0 -1.0686 0.6766 1.5587 O 0 5 0 0 0 0 3.2890 -0.7886 -0.3732 N 0 3 0 0 0 0 7.6409 1.4359 3.2797 H 0 0 0 0 0 0 5.5444 0.4477 4.1724 H 0 0 0 0 0 0 4.1003 -0.9381 2.7204 H 0 0 0 0 0 0 6.8803 -0.3484 -0.5585 H 0 0 0 0 0 0 8.3055 1.0314 0.9208 H 0 0 0 0 0 0 4.1675 -2.4467 0.6252 H 0 0 0 0 0 0 5.0349 -1.9299 -0.8030 H 0 0 0 0 0 0 4.3852 0.9663 -0.8871 H 0 0 0 0 0 0 3.9978 -0.0710 -2.2430 H 0 0 0 0 0 0 2.0745 1.7015 -0.6515 H 0 0 0 0 0 0 2.6119 1.9795 -2.2843 H 0 0 0 0 0 0 1.4173 -0.0017 -3.1007 H 0 0 0 0 0 0 0.5189 -0.5095 -0.2258 H 0 0 0 0 0 0 0.1999 -1.5157 -1.6134 H 0 0 0 0 0 0 2.5505 -2.1318 -1.8397 H 0 0 0 0 0 0 1.9844 -2.4566 -0.2133 H 0 0 0 0 0 0 -0.2921 1.7097 -1.2402 H 0 0 0 0 0 0 0.1607 2.1249 -2.8560 H 0 0 0 0 0 0 -1.6416 1.0893 -3.7209 H 0 0 0 0 0 0 -1.1962 -0.4452 -3.0430 H 0 0 0 0 0 0 -3.0389 1.5717 -1.9100 H 0 0 0 0 0 0 -5.2590 0.7375 -1.3031 H 0 0 0 0 0 0 -6.9604 1.4528 0.3506 H 0 0 0 0 0 0 -6.4105 1.4798 2.7750 H 0 0 0 0 0 0 -4.1383 0.8268 3.5430 H 0 0 0 0 0 0 2.9206 -0.3659 0.4685 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 27 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 27 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 53 1 0 0 0 M CHG 3 24 1 26 -1 27 1 M END > ache_clustered_3D_MM.sdf > ZINC03814260 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 33.2751 > 7.95612e-05 > 1 $$$$ ZINC03814261 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 7.1160 -3.1826 0.9383 C 0 0 0 0 0 0 7.0263 -2.8597 -0.4287 C 0 0 0 0 0 0 6.6645 -1.5576 -0.8236 C 0 0 0 0 0 0 6.3863 -0.5737 0.1508 C 0 0 0 0 0 0 6.4866 -0.8992 1.5216 C 0 0 0 0 0 0 6.8492 -2.2024 1.9125 C 0 0 0 0 0 0 5.9753 0.8245 -0.2682 C 0 0 0 0 0 0 4.1287 2.4575 -0.1240 C 0 0 0 0 0 0 2.6339 2.6385 0.1930 C 0 0 0 0 0 0 1.7360 1.8451 -0.7757 C 0 0 0 0 0 0 2.1947 0.3707 -0.7833 C 0 0 0 0 0 0 3.6986 0.2288 -1.0750 C 0 0 0 0 0 0 0.2518 1.9879 -0.3782 C 0 0 0 0 0 0 -0.7472 1.4585 -1.4297 C 0 0 0 0 0 0 -2.1008 1.3803 -0.8935 N 0 0 0 0 0 0 -2.5201 0.4144 -0.0649 C 0 0 0 0 0 0 -1.7793 -0.4806 0.3384 O 0 0 0 0 0 0 -3.9771 0.4409 0.2915 C 0 0 0 0 0 0 -4.6738 1.6621 0.4421 C 0 0 0 0 0 0 -6.0367 1.6603 0.7958 C 0 0 0 0 0 0 -6.7089 0.4415 1.0102 C 0 0 0 0 0 0 -6.0266 -0.7903 0.8807 C 0 0 0 0 0 0 -4.6579 -0.7746 0.5245 C 0 0 0 0 0 0 -6.7292 -2.0694 1.1143 N 0 3 0 0 0 0 -7.9111 -2.0288 1.4404 O 0 0 0 0 0 0 -6.0979 -3.1112 0.9684 O 0 5 0 0 0 0 4.5116 1.0213 -0.1129 N 0 3 0 0 0 0 7.3990 -4.1821 1.2401 H 0 0 0 0 0 0 7.2426 -3.6146 -1.1726 H 0 0 0 0 0 0 6.6090 -1.3299 -1.8792 H 0 0 0 0 0 0 6.2986 -0.1608 2.2885 H 0 0 0 0 0 0 6.9311 -2.4546 2.9613 H 0 0 0 0 0 0 6.2834 1.0233 -1.2966 H 0 0 0 0 0 0 6.5216 1.5314 0.3594 H 0 0 0 0 0 0 4.3599 2.8941 -1.0978 H 0 0 0 0 0 0 4.7172 3.0068 0.6132 H 0 0 0 0 0 0 2.3801 3.6996 0.1472 H 0 0 0 0 0 0 2.4348 2.3289 1.2210 H 0 0 0 0 0 0 1.8626 2.2601 -1.7778 H 0 0 0 0 0 0 1.9593 -0.0968 0.1751 H 0 0 0 0 0 0 1.6417 -0.1992 -1.5309 H 0 0 0 0 0 0 3.9136 0.5507 -2.0958 H 0 0 0 0 0 0 3.9622 -0.8285 -1.0192 H 0 0 0 0 0 0 0.0202 3.0378 -0.1911 H 0 0 0 0 0 0 0.0948 1.4800 0.5752 H 0 0 0 0 0 0 -0.4657 0.4664 -1.7844 H 0 0 0 0 0 0 -0.7513 2.1065 -2.3069 H 0 0 0 0 0 0 -2.7934 2.0342 -1.2257 H 0 0 0 0 0 0 -4.1712 2.6083 0.3024 H 0 0 0 0 0 0 -6.5693 2.5941 0.9105 H 0 0 0 0 0 0 -7.7549 0.4525 1.2833 H 0 0 0 0 0 0 -4.1212 -1.7089 0.4285 H 0 0 0 0 0 0 4.2904 0.6625 0.8060 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 27 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 27 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 53 1 0 0 0 M CHG 3 24 1 26 -1 27 1 M END > ache_clustered_3D_MM.sdf > ZINC03814261 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 44.3753 > 8.81261e-05 > 1 $$$$ ZINC03814262 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -7.5603 -2.8715 0.9134 C 0 0 0 0 0 0 -7.1479 -1.9994 1.9383 C 0 0 0 0 0 0 -6.6635 -0.7160 1.6205 C 0 0 0 0 0 0 -6.5870 -0.3024 0.2722 C 0 0 0 0 0 0 -7.0110 -1.1769 -0.7526 C 0 0 0 0 0 0 -7.4944 -2.4596 -0.4309 C 0 0 0 0 0 0 -6.0457 1.0724 -0.0693 C 0 0 0 0 0 0 -4.0295 2.4883 0.0939 C 0 0 0 0 0 0 -2.5117 2.4883 0.3468 C 0 0 0 0 0 0 -1.7473 1.6790 -0.7184 C 0 0 0 0 0 0 -2.3610 0.2649 -0.8036 C 0 0 0 0 0 0 -3.8828 0.3026 -1.0280 C 0 0 0 0 0 0 -0.2402 1.6392 -0.3896 C 0 0 0 0 0 0 0.6491 1.0840 -1.5226 C 0 0 0 0 0 0 2.0199 0.8741 -1.0726 N 0 0 0 0 0 0 2.4104 -0.1648 -0.3218 C 0 0 0 0 0 0 1.6295 -1.0307 0.0694 O 0 0 0 0 0 0 3.8825 -0.2523 -0.0390 C 0 0 0 0 0 0 4.6648 0.9114 0.1439 C 0 0 0 0 0 0 6.0418 0.8061 0.4275 C 0 0 0 0 0 0 6.6625 -0.4596 0.5435 C 0 0 0 0 0 0 5.8724 -1.6198 0.3745 C 0 0 0 0 0 0 4.4955 -1.5168 0.0915 C 0 0 0 0 0 0 8.1061 -0.5666 0.8414 N 0 3 0 0 0 0 8.5962 -1.6871 0.9350 O 0 0 0 0 0 0 8.7451 0.4716 0.9791 O 0 5 0 0 0 0 -4.5641 1.1031 0.0257 N 0 3 0 0 0 0 -7.9368 -3.8553 1.1593 H 0 0 0 0 0 0 -7.2122 -2.3184 2.9700 H 0 0 0 0 0 0 -6.3646 -0.0600 2.4262 H 0 0 0 0 0 0 -6.9763 -0.8787 -1.7914 H 0 0 0 0 0 0 -7.8225 -3.1305 -1.2133 H 0 0 0 0 0 0 -6.4854 1.7842 0.6321 H 0 0 0 0 0 0 -6.3739 1.3778 -1.0649 H 0 0 0 0 0 0 -4.5232 3.0402 0.8959 H 0 0 0 0 0 0 -4.2537 3.0173 -0.8346 H 0 0 0 0 0 0 -2.3030 2.0847 1.3398 H 0 0 0 0 0 0 -2.1473 3.5175 0.3612 H 0 0 0 0 0 0 -1.8728 2.1772 -1.6820 H 0 0 0 0 0 0 -1.9046 -0.3021 -1.6158 H 0 0 0 0 0 0 -2.1361 -0.2935 0.1075 H 0 0 0 0 0 0 -4.2561 -0.7226 -1.0313 H 0 0 0 0 0 0 -4.1054 0.7191 -2.0122 H 0 0 0 0 0 0 -0.0939 1.0525 0.5193 H 0 0 0 0 0 0 0.1090 2.6447 -0.1483 H 0 0 0 0 0 0 0.2660 0.1360 -1.9023 H 0 0 0 0 0 0 0.6575 1.7722 -2.3685 H 0 0 0 0 0 0 2.7405 1.4968 -1.4051 H 0 0 0 0 0 0 4.2189 1.8935 0.0831 H 0 0 0 0 0 0 6.6270 1.7048 0.5643 H 0 0 0 0 0 0 6.3234 -2.5980 0.4662 H 0 0 0 0 0 0 3.9062 -2.4163 -0.0262 H 0 0 0 0 0 0 -4.3442 0.6569 0.9058 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 27 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 27 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 53 1 0 0 0 M CHG 3 24 1 26 -1 27 1 M END > ache_clustered_3D_MM.sdf > ZINC03814262 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 48.9107 > 8.26664e-05 > 1 $$$$ ZINC03814256 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -4.9612 1.4278 1.7942 C 0 0 0 0 0 0 -4.2332 0.3170 1.1674 N 0 0 0 0 0 0 -2.9352 -0.0134 1.7754 C 0 0 0 0 0 0 -1.7631 0.5302 0.9309 C 0 0 0 0 0 0 -0.3764 0.0129 1.3642 C 0 0 0 0 0 0 0.7413 0.8056 0.6611 C 0 0 0 0 0 0 2.1403 0.2677 1.0092 C 0 0 0 0 0 0 1.2210 -1.9813 1.3932 C 0 0 0 0 0 0 -0.1952 -1.4880 1.0531 C 0 0 0 0 0 0 3.6221 -1.7297 0.8807 C 0 0 0 0 0 0 4.5984 -1.1766 -0.1431 C 0 0 0 0 0 0 4.6288 -1.7046 -1.4514 C 0 0 0 0 0 0 5.5323 -1.1869 -2.3986 C 0 0 0 0 0 0 6.4085 -0.1425 -2.0445 C 0 0 0 0 0 0 6.3965 0.3958 -0.7375 C 0 0 0 0 0 0 5.4858 -0.1347 0.2077 C 0 0 0 0 0 0 7.3108 1.4952 -0.3637 N 0 3 0 0 0 0 8.1241 1.8809 -1.1947 O 0 0 0 0 0 0 7.1940 1.9737 0.7601 O 0 5 0 0 0 0 -4.7072 -0.4263 0.1323 C 0 0 0 0 0 0 -4.1178 -1.4295 -0.2755 O 0 0 0 0 0 0 -5.9899 -0.0152 -0.5376 C 0 0 0 0 0 0 -7.0230 -0.9640 -0.7010 C 0 0 0 0 0 0 -8.2226 -0.6090 -1.3489 C 0 0 0 0 0 0 -8.3911 0.6943 -1.8537 C 0 0 0 0 0 0 -7.3561 1.6392 -1.7202 C 0 0 0 0 0 0 -6.1565 1.2839 -1.0724 C 0 0 0 0 0 0 2.2549 -1.1814 0.6861 N 0 3 0 0 0 0 -4.7599 2.3606 1.2675 H 0 0 0 0 0 0 -6.0397 1.2603 1.7931 H 0 0 0 0 0 0 -4.6802 1.5730 2.8372 H 0 0 0 0 0 0 -2.8731 -1.0960 1.8894 H 0 0 0 0 0 0 -2.8632 0.3762 2.7911 H 0 0 0 0 0 0 -1.7845 1.6200 0.9887 H 0 0 0 0 0 0 -1.9178 0.2895 -0.1225 H 0 0 0 0 0 0 -0.2774 0.1653 2.4410 H 0 0 0 0 0 0 0.6792 1.8592 0.9412 H 0 0 0 0 0 0 0.5938 0.7762 -0.4203 H 0 0 0 0 0 0 2.3505 0.4299 2.0683 H 0 0 0 0 0 0 2.8798 0.8446 0.4524 H 0 0 0 0 0 0 1.3055 -3.0335 1.1148 H 0 0 0 0 0 0 1.3850 -1.9285 2.4715 H 0 0 0 0 0 0 -0.9142 -2.0850 1.6154 H 0 0 0 0 0 0 -0.4135 -1.6789 0.0004 H 0 0 0 0 0 0 3.6107 -2.8162 0.7728 H 0 0 0 0 0 0 3.9745 -1.5270 1.8942 H 0 0 0 0 0 0 3.9757 -2.5157 -1.7442 H 0 0 0 0 0 0 5.5627 -1.5931 -3.4011 H 0 0 0 0 0 0 7.0990 0.2452 -2.7818 H 0 0 0 0 0 0 5.4812 0.2683 1.2113 H 0 0 0 0 0 0 -6.8954 -1.9702 -0.3265 H 0 0 0 0 0 0 -9.0119 -1.3384 -1.4638 H 0 0 0 0 0 0 -9.3105 0.9653 -2.3531 H 0 0 0 0 0 0 -7.4819 2.6345 -2.1223 H 0 0 0 0 0 0 -5.3630 2.0125 -0.9957 H 0 0 0 0 0 0 2.0626 -1.2713 -0.3023 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 28 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 M CHG 3 17 1 19 -1 28 1 M END > ache_clustered_3D_MM.sdf > ZINC03814256 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 74.8332 > 9.10302e-05 > 1 $$$$ fmcs-1.0/sample_files/angii.sdf000644 000770 000024 00002260207 11757300706 016770 0ustar00dalkestaff000000 000000 CHEMBL339256 SciTegic04131216152D 52 56 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 36 37 1 0 7 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 40 46 2 0 46 47 1 0 47 48 2 0 48 38 1 0 48 49 1 0 49 50 1 0 49 51 1 0 49 52 1 0 M END > CHEMBL339256 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cc(NC(=O)CC)ccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL329858 SciTegic04131216152D 46 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 33 35 1 0 35 36 2 0 36 30 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 37 1 0 42 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL329858 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccc(F)cc4)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL319353 SciTegic04131216152D 47 51 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 1 0 34 36 2 0 36 30 1 0 36 37 1 0 7 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 38 1 0 43 44 1 0 44 45 1 0 44 46 1 0 44 47 1 0 M END > CHEMBL319353 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4cccc(Cl)c4Cl)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL265012 SciTegic04131216152D 48 51 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 33 35 1 0 35 30 1 0 7 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 36 1 0 41 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 46 47 1 0 47 48 1 0 M END > CHEMBL265012 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccc(C)s4)c5ccccc5C(F)(F)F.ClCCl > Angiotensin II type 1 receptor $$$$ CHEMBL98140 SciTegic04131216152D 44 47 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 31 34 1 0 7 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 35 1 0 40 41 1 0 41 42 1 0 41 43 1 0 41 44 1 0 M END > CHEMBL98140 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)NC(C)(C)C)c4ccccc4C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL414816 SciTegic04131216152D 48 52 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 8 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 26 27 1 0 27 28 2 0 27 29 2 0 27 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 33 1 0 10 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 39 1 0 44 45 1 0 45 46 1 0 45 47 1 0 45 48 1 0 M END > CHEMBL414816 > FC(F)(F)CCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL344387 SciTegic04131216152D 47 51 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 40 42 1 0 42 43 2 0 43 37 1 0 43 44 1 0 44 45 1 0 44 46 1 0 44 47 1 0 M END > CHEMBL344387 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5ccc(N)cc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL340473 SciTegic04131216152D 50 54 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 32 35 1 0 7 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 45 46 1 0 46 42 2 0 38 47 2 0 47 48 1 0 48 49 2 0 49 36 1 0 49 50 1 0 M END > CHEMBL340473 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)c5occc5)ccc4Cl > Angiotensin II type 1 receptor $$$$ CHEMBL321531 SciTegic04131216152D 51 55 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 21 25 2 0 25 26 1 0 26 27 2 0 27 19 1 0 27 28 1 0 28 29 2 0 28 30 2 0 28 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 34 1 0 39 40 1 0 7 41 1 0 41 42 2 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 43 48 2 0 48 49 1 0 49 50 2 0 50 41 1 0 50 51 1 0 M END > CHEMBL321531 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3cc(CCC)ccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cc(NC(=O)C)ccc5Cl > Angiotensin II type 1 receptor $$$$ CHEMBL279629 SciTegic04131216152D 45 49 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 7 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 36 1 0 41 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 M END > CHEMBL279629 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL344811 SciTegic04131216152D 51 55 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 9 1 0 14 16 1 0 16 17 1 0 17 18 2 3 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 18 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 28 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 36 37 1 0 37 38 2 0 37 39 2 0 37 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 2 0 48 43 1 0 48 49 1 0 23 50 1 0 50 16 1 0 50 51 2 0 M END > CHEMBL344811 > CCCCN(C)C(=O)c1ccc(Cl)c(c1)N2N=C(CCCC)N(Cc3ccc(cc3)c4ccccc4S(=O)(=O)NC(=O)c5ccccc5Cl)C2=O > Angiotensin II type 1 receptor $$$$ CHEMBL331632 SciTegic04131216152D 49 53 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 3 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 13 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 23 24 2 0 23 25 2 0 23 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 30 33 1 0 5 34 1 0 34 35 2 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 40 1 0 36 46 2 0 46 47 1 0 47 48 2 0 48 34 1 0 48 49 1 0 M END > CHEMBL331632 > CCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)c5ccccc5)ccc4Cl > Angiotensin II type 1 receptor $$$$ CHEMBL87074 SciTegic04131216152D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 5 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 24 2 0 7 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 35 36 2 0 35 37 1 0 M CHG 2 35 1 37 -1 M END > CHEMBL87074 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5[N+](=O)[O-] > Angiotensin II type 1 receptor $$$$ CHEMBL86853 SciTegic04131216152D 36 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 5 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 13 14 1 0 14 15 1 0 15 13 1 0 12 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 34 30 2 0 16 35 1 0 35 10 1 0 35 36 2 0 M CHG 2 1 -1 2 1 M END > CHEMBL86853 > [O-][N+](=O)c1ccccc1N2N=C(C3CC3)N(Cc4ccc(cc4)c5ccccc5c6nn[nH]n6)C2=O > Angiotensin II type 1 receptor $$$$ CHEMBL334300 SciTegic04131216152D 46 49 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 31 34 1 0 7 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 37 43 2 0 43 44 1 0 44 45 2 0 45 35 1 0 45 46 1 0 M END > CHEMBL334300 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)CC)ccc4Cl > Angiotensin II type 1 receptor $$$$ CHEMBL138654 SciTegic04131216152D 46 49 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 31 34 1 0 7 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 35 1 0 40 41 1 0 38 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 45 46 1 0 M END > CHEMBL138654 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4ccc(cc4Cl)C(=O)OCC > Angiotensin II type 1 receptor $$$$ CHEMBL344467 SciTegic04131216152D 47 51 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 41 47 2 0 47 37 1 0 M END > CHEMBL344467 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cccc(NC(=O)CC)c5 > Angiotensin II type 1 receptor $$$$ CHEMBL344597 SciTegic04131216152D 54 59 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 2 0 48 49 1 0 49 50 2 0 50 45 1 0 39 51 2 0 51 52 1 0 52 53 2 0 53 37 1 0 53 54 1 0 M END > CHEMBL344597 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cc(NC(=O)CCc6ccccc6)ccc5Cl > Angiotensin II type 1 receptor $$$$ CHEMBL338342 SciTegic04131216152D 50 54 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 4 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 14 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 31 34 1 0 6 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 41 1 0 37 47 2 0 47 48 1 0 48 49 2 0 49 35 1 0 49 50 1 0 M END > CHEMBL338342 > CCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)c5ccccc5)ccc4Br > Angiotensin II type 1 receptor $$$$ CHEMBL338027 SciTegic04131216152D 47 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 13 15 1 0 15 16 1 0 16 17 2 3 17 18 1 0 18 19 1 0 17 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 27 28 1 0 25 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 35 36 2 0 35 37 2 0 35 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 20 46 1 0 46 15 1 0 46 47 2 0 M END > CHEMBL338027 > CCCCC(=O)Nc1ccc(Br)c(c1)N2N=C(CC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)C2=O > Angiotensin II type 1 receptor $$$$ CHEMBL341369 SciTegic04131216152D 48 51 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 13 15 1 0 15 16 1 0 16 17 2 3 17 18 1 0 18 19 1 0 19 20 1 0 17 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 28 29 1 0 26 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 36 37 2 0 36 38 2 0 36 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 21 47 1 0 47 15 1 0 47 48 2 0 M END > CHEMBL341369 > CCCCC(=O)Nc1ccc(Br)c(c1)N2N=C(CCC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)C2=O > Angiotensin II type 1 receptor $$$$ CHEMBL339722 SciTegic04131216152D 49 52 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 32 35 1 0 7 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 38 46 2 0 46 47 1 0 47 48 2 0 48 36 1 0 48 49 1 0 M END > CHEMBL339722 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)COCC)ccc4Cl > Angiotensin II type 1 receptor $$$$ CHEMBL338433 SciTegic04131216152D 52 55 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 32 35 1 0 7 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 38 46 2 0 46 47 1 0 47 48 2 0 48 36 1 0 48 49 1 0 49 50 1 0 49 51 1 0 49 52 1 0 M END > CHEMBL338433 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)COCC)ccc4C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL278977 SciTegic04131216152D 45 48 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 32 34 1 0 32 35 1 0 7 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 36 1 0 41 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 M END > CHEMBL278977 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)C(=O)C(F)(F)F)c4ccccc4C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL339004 SciTegic04131216152D 51 55 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 13 15 1 0 15 16 1 0 16 17 2 3 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 17 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 29 30 1 0 27 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 36 37 1 0 37 38 2 0 37 39 2 0 37 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 2 0 48 43 1 0 48 49 1 0 22 50 1 0 50 15 1 0 50 51 2 0 M END > CHEMBL339004 > CCCCNC(=O)c1ccc(Cl)c(c1)N2N=C(CCCC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)c5ccccc5Cl)C2=O > Angiotensin II type 1 receptor $$$$ CHEMBL435811 SciTegic04131216152D 49 52 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 32 35 1 0 7 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 38 46 2 0 46 47 1 0 47 48 2 0 48 36 1 0 48 49 1 0 M END > CHEMBL435811 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)CCOC)ccc4Cl > Angiotensin II type 1 receptor $$$$ CHEMBL122158 SciTegic04131216152D 53 57 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 4 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 14 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 31 34 1 0 6 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 41 1 0 37 47 2 0 47 48 1 0 48 49 2 0 49 35 1 0 49 50 1 0 50 51 1 0 50 52 1 0 50 53 1 0 M END > CHEMBL122158 > CCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)c5ccccc5)ccc4C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL122380 SciTegic04131216152D 50 54 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 13 15 1 0 15 16 1 0 16 17 2 3 17 18 1 0 18 19 1 0 17 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 27 28 1 0 25 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 35 36 2 0 35 37 2 0 35 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 2 0 42 43 1 0 43 44 1 0 43 45 2 0 45 46 1 0 46 47 2 0 47 41 1 0 47 48 1 0 20 49 1 0 49 15 1 0 49 50 2 0 M END > CHEMBL122380 > CCCCC(=O)Nc1ccc(Br)c(c1)N2N=C(CC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)c5cc(F)ccc5F)C2=O > Angiotensin II type 1 receptor $$$$ CHEMBL331455 SciTegic04131216152D 49 52 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 7 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 37 43 2 0 43 44 1 0 44 45 2 0 45 35 1 0 45 46 1 0 46 47 1 0 46 48 1 0 46 49 1 0 M END > CHEMBL331455 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)C)c4cc(NC(=O)CC)ccc4C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL339113 SciTegic04131216152D 50 53 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 32 35 1 0 7 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 38 44 2 0 44 45 1 0 45 46 2 0 46 36 1 0 46 47 1 0 47 48 1 0 47 49 1 0 47 50 1 0 M END > CHEMBL339113 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)CC)ccc4C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL331450 SciTegic04131216152D 51 55 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 17 1 0 17 18 1 0 15 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 26 27 1 0 24 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 33 34 1 0 34 35 2 0 34 36 2 0 34 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 40 1 0 19 46 1 0 46 13 1 0 46 47 2 0 10 48 1 0 48 49 1 0 48 50 1 0 48 51 1 0 M END > CHEMBL331450 > CCCNC(=O)c1ccc(c(c1)N2N=C(CCC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)c5ccccc5)C2=O)C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL314812 SciTegic04131216152D 44 48 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 30 1 0 7 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 35 1 0 40 41 1 0 41 42 1 0 41 43 1 0 41 44 1 0 M END > CHEMBL314812 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4cccs4)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL18606 SciTegic04131216152D 43 47 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 7 36 1 0 36 37 2 0 37 38 1 0 37 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 36 1 0 42 43 1 0 M END > CHEMBL18606 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4)c5c(Cl)cccc5Cl > Angiotensin II type 1 receptor $$$$ CHEMBL94145 SciTegic04131216152D 45 49 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 30 1 0 7 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 36 1 0 41 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 M END > CHEMBL94145 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)C4(C)SCCS4)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL93606 SciTegic04131216152D 45 48 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 7 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 36 1 0 41 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 M END > CHEMBL93606 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)CCCCCN)c4ccccc4C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL98426 SciTegic04131216152D 47 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 30 1 0 7 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 34 1 0 39 40 1 0 40 41 1 0 40 42 1 0 40 43 1 0 44 45 1 0 45 46 1 0 45 47 1 0 M END > CHEMBL98426 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)C4CCC4)c5ccccc5C(F)(F)F.ClC(Cl)Cl > Angiotensin II type 1 receptor $$$$ CHEMBL292150 SciTegic04131216152D 44 47 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 31 34 1 0 7 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 35 1 0 40 41 1 0 41 42 1 0 41 43 1 0 41 44 1 0 M END > CHEMBL292150 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4ccccc4C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL278741 SciTegic04131216152D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 24 2 0 7 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 29 1 0 35 36 1 0 M END > CHEMBL278741 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5c(Cl)cccc5Cl > Angiotensin II type 1 receptor $$$$ CHEMBL332909 SciTegic04131216152D 51 55 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 39 45 2 0 45 46 1 0 46 47 2 0 47 37 1 0 47 48 1 0 48 49 1 0 48 50 1 0 48 51 1 0 M END > CHEMBL332909 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4)c5cc(NC(=O)CC)ccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL316706 SciTegic04131216152D 43 46 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 2 0 28 31 1 0 31 32 1 0 31 33 1 0 7 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 34 1 0 39 40 1 0 40 41 1 0 40 42 1 0 40 43 1 0 M END > CHEMBL316706 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NS(=O)(=O)C(C)C)c4ccccc4C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL327569 SciTegic04131216152D 46 51 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 36 28 2 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 37 1 0 42 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL327569 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)Nc4oc5ccccc5n4)c6ccccc6C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL330533 SciTegic04131216152D 46 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 37 1 0 42 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL330533 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4F)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL262296 SciTegic04131216152D 48 51 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 30 2 0 34 35 1 0 7 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 36 1 0 41 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 46 47 1 0 47 48 1 0 M END > CHEMBL262296 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ocnc4C)c5ccccc5C(F)(F)F.ClCCl > Angiotensin II type 1 receptor $$$$ CHEMBL339605 SciTegic04131216152D 47 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 32 35 1 0 7 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 38 44 2 0 44 45 1 0 45 46 2 0 46 36 1 0 46 47 1 0 M END > CHEMBL339605 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)CC)ccc4Cl > Angiotensin II type 1 receptor $$$$ CHEMBL85876 SciTegic04131216152D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 24 2 0 7 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 M END > CHEMBL85876 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5 > Angiotensin II type 1 receptor $$$$ CHEMBL87650 SciTegic04131216152D 35 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 12 1 0 10 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 20 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 28 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 33 29 2 0 15 34 1 0 34 8 1 0 34 35 2 0 M END > CHEMBL87650 > Clc1ccccc1N2N=C(CC3CC3)N(Cc4ccc(cc4)c5ccccc5c6nn[nH]n6)C2=O > Angiotensin II type 1 receptor $$$$ CHEMBL121907 SciTegic04131216152D 51 54 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 12 14 1 0 14 15 1 0 15 16 2 3 16 17 1 0 17 18 1 0 18 19 1 0 16 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 27 28 1 0 25 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 35 36 2 0 35 37 2 0 35 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 20 46 1 0 46 14 1 0 46 47 2 0 11 48 1 0 48 49 1 0 48 50 1 0 48 51 1 0 M END > CHEMBL121907 > CCCCNC(=O)c1ccc(c(c1)N2N=C(CCC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)C2=O)C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL19018 SciTegic04131216152D 38 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 24 2 0 7 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 35 36 1 0 35 37 1 0 35 38 1 0 M END > CHEMBL19018 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL341715 SciTegic04131216152D 49 53 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 5 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 37 1 0 42 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 40 47 1 0 47 48 2 0 47 49 1 0 M CHG 2 47 1 49 -1 M END > CHEMBL341715 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5ccc(cc5C(F)(F)F)[N+](=O)[O-] > Angiotensin II type 1 receptor $$$$ CHEMBL340078 SciTegic04131216152D 53 57 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 33 35 2 0 35 36 1 0 36 37 2 0 37 31 1 0 37 38 1 0 7 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 41 47 2 0 47 48 1 0 48 49 2 0 49 39 1 0 49 50 1 0 50 51 1 0 50 52 1 0 50 53 1 0 M END > CHEMBL340078 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)c4cc(Cl)ccc4Cl)c5cc(NC(=O)CC)ccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL321313 SciTegic04131216152D 47 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 21 25 2 0 25 26 1 0 26 27 2 0 27 19 1 0 27 28 1 0 28 29 2 0 28 30 2 0 28 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 39 44 2 0 44 45 1 0 45 46 2 0 46 37 1 0 46 47 1 0 M END > CHEMBL321313 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3cc(CCC)ccc3S(=O)(=O)NC(=O)OCC)c4cc(NC(=O)C)ccc4Cl > Angiotensin II type 1 receptor $$$$ CHEMBL293501 SciTegic04131216152D 45 49 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 5 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 37 1 0 41 43 1 0 43 44 2 0 43 45 1 0 M CHG 2 43 1 45 -1 M END > CHEMBL293501 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cccc(c5)[N+](=O)[O-] > Angiotensin II type 1 receptor $$$$ CHEMBL96075 SciTegic04131216152D 50 54 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 13 15 1 0 15 16 1 0 16 17 2 3 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 17 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 27 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 36 37 2 0 36 38 2 0 36 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 47 42 1 0 47 48 1 0 22 49 1 0 49 15 1 0 49 50 2 0 M END > CHEMBL96075 > CCCCC(=O)Nc1ccc(Cl)c(c1)N2N=C(CCCC)N(Cc3ccc(cc3)c4ccccc4S(=O)(=O)NC(=O)c5ccccc5Cl)C2=O > Angiotensin II type 1 receptor $$$$ CHEMBL276674 SciTegic04131216152D 49 52 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 31 34 1 0 7 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 37 43 2 0 43 44 1 0 44 45 2 0 45 35 1 0 45 46 1 0 46 47 1 0 46 48 1 0 46 49 1 0 M END > CHEMBL276674 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)CC)ccc4C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL315615 SciTegic04131216152D 35 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 24 2 0 7 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 33 35 2 0 35 29 1 0 M END > CHEMBL315615 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5cccc(C)c5 > Angiotensin II type 1 receptor $$$$ CHEMBL85704 SciTegic04131216152D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 24 2 0 7 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 35 36 2 0 35 37 1 0 M END > CHEMBL85704 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5C(=O)O > Angiotensin II type 1 receptor $$$$ CHEMBL339040 SciTegic04131216152D 48 51 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 32 35 1 0 7 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 36 1 0 41 42 1 0 38 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 M END > CHEMBL339040 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(ccc4Cl)C(=O)NCCC > Angiotensin II type 1 receptor $$$$ CHEMBL124771 SciTegic04131216152D 47 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 32 35 1 0 7 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 38 44 2 0 44 45 1 0 45 46 2 0 46 36 1 0 46 47 1 0 M END > CHEMBL124771 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)CC)ccc4Br > Angiotensin II type 1 receptor $$$$ CHEMBL409058 SciTegic04131216152D 43 46 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 7 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 34 1 0 39 40 1 0 40 41 1 0 40 42 1 0 40 43 1 0 M END > CHEMBL409058 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)COCC)c4ccccc4C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL97020 SciTegic04131216152D 46 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 37 1 0 42 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL97020 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Br)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL97273 SciTegic04131216152D 38 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 7 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 32 1 0 37 38 1 0 M END > CHEMBL97273 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(C)(C)C)c4ccccc4Cl > Angiotensin II type 1 receptor $$$$ CHEMBL314514 SciTegic04131216152D 46 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 32 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 37 1 0 42 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL314514 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)CCC4CCCC4)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL328941 SciTegic04131216152D 45 49 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 30 2 0 34 35 1 0 7 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 36 1 0 41 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 M END > CHEMBL328941 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4occc4C)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL321363 SciTegic04131216152D 45 49 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 30 2 0 34 35 1 0 7 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 36 1 0 41 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 M END > CHEMBL321363 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4sccc4Br)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL320222 SciTegic04131216152D 49 53 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 8 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 26 27 1 0 27 28 2 0 27 29 2 0 27 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 33 1 0 38 39 1 0 10 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 40 1 0 45 46 1 0 46 47 1 0 46 48 1 0 46 49 1 0 M END > CHEMBL320222 > FC(F)(F)CCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL95579 SciTegic04131216152D 44 48 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 30 2 0 7 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 35 1 0 40 41 1 0 41 42 1 0 41 43 1 0 41 44 1 0 M END > CHEMBL95579 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4occc4)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL97557 SciTegic04131216152D 47 51 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 33 36 1 0 36 37 3 0 7 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 38 1 0 43 44 1 0 44 45 1 0 44 46 1 0 44 47 1 0 M END > CHEMBL97557 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccc(cc4)C#N)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL329942 SciTegic04131216152D 47 51 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 32 34 2 0 34 35 1 0 35 36 2 0 36 30 1 0 36 37 1 0 7 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 38 1 0 43 44 1 0 44 45 1 0 44 46 1 0 44 47 1 0 M END > CHEMBL329942 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4cc(Cl)ccc4Cl)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL87890 SciTegic04131216152D 34 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 12 13 1 0 13 11 1 0 10 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 28 2 0 14 33 1 0 33 8 1 0 33 34 2 0 M END > CHEMBL87890 > Clc1ccccc1N2N=C(C3CC3)N(Cc4ccc(cc4)c5ccccc5c6nn[nH]n6)C2=O > Angiotensin II type 1 receptor $$$$ CHEMBL339806 SciTegic04131216152D 47 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 13 15 1 0 15 16 1 0 16 17 2 3 17 18 1 0 18 19 1 0 17 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 27 28 1 0 25 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 35 36 2 0 35 37 2 0 35 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 20 46 1 0 46 15 1 0 46 47 2 0 M END > CHEMBL339806 > CCCCNC(=O)c1ccc(Br)c(c1)N2N=C(CC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)C2=O > Angiotensin II type 1 receptor $$$$ CHEMBL122917 SciTegic04131216152D 50 53 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 32 35 1 0 7 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 38 44 2 0 44 45 1 0 45 46 2 0 46 36 1 0 46 47 1 0 47 48 1 0 47 49 1 0 47 50 1 0 M END > CHEMBL122917 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)CC(C)(C)C)c4cc(NC(=O)CC)ccc4C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL433375 SciTegic04131216152D 45 49 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 33 35 1 0 35 30 1 0 7 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 36 1 0 41 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 M END > CHEMBL433375 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccc(Cl)s4)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL316273 SciTegic04131216152D 44 48 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 30 1 0 7 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 35 1 0 40 41 1 0 41 42 1 0 41 43 1 0 41 44 1 0 M END > CHEMBL316273 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)C4CCCC4)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL97539 SciTegic04131216152D 48 51 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 7 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 36 1 0 41 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 46 47 1 0 47 48 1 0 M END > CHEMBL97539 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4)c5ccccc5C(F)(F)F.ClCCl > Angiotensin II type 1 receptor $$$$ CHEMBL316482 SciTegic04131216152D 44 47 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 3 25 26 1 0 26 27 1 0 27 23 1 0 27 28 2 0 26 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 35 36 1 0 35 37 1 0 35 38 1 0 24 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 21 43 1 0 43 44 2 0 44 18 1 0 M END > CHEMBL316482 > CCCCOC(=O)NS(=O)(=O)c1ccccc1c2ccc(CN3C(=NN(C3=O)c4ccccc4C(F)(F)F)CCCC)cc2 > Angiotensin II type 1 receptor $$$$ CHEMBL329089 SciTegic04131216152D 45 49 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 2 0 34 35 1 0 35 30 2 0 7 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 36 1 0 41 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 M END > CHEMBL329089 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4oc(C)cc4)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL97465 SciTegic04131216152D 51 56 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 36 1 0 7 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 47 42 1 0 47 48 1 0 48 49 1 0 48 50 1 0 48 51 1 0 M END > CHEMBL97465 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4c5ccccc5)c6ccccc6C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL97897 SciTegic04131216152D 43 46 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 30 32 1 0 30 33 1 0 7 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 34 1 0 39 40 1 0 40 41 1 0 40 42 1 0 40 43 1 0 M END > CHEMBL97897 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)C(C)(C)C)c4ccccc4C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL330165 SciTegic04131216152D 46 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 37 1 0 42 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL330165 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4C)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL93907 SciTegic04131216152D 48 52 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 39 45 2 0 45 46 1 0 46 47 2 0 47 37 1 0 47 48 1 0 M END > CHEMBL93907 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cc(NC(=O)CC)ccc5Cl > Angiotensin II type 1 receptor $$$$ CHEMBL431411 SciTegic04131216152D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 24 2 0 7 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 35 36 1 0 35 37 1 0 M END > CHEMBL431411 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5C(C)C > Angiotensin II type 1 receptor $$$$ CHEMBL87513 SciTegic04131216152D 35 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 24 2 0 7 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 M END > CHEMBL87513 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5Br > Angiotensin II type 1 receptor $$$$ CHEMBL341828 SciTegic04131216152D 48 51 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 13 15 1 0 15 16 1 0 16 17 2 3 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 17 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 27 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 36 37 2 0 36 38 2 0 36 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 22 47 1 0 47 15 1 0 47 48 2 0 M END > CHEMBL341828 > CCCCC(=O)Nc1ccc(Cl)c(c1)N2N=C(CCCC)N(Cc3ccc(cc3)c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)C2=O > Angiotensin II type 1 receptor $$$$ CHEMBL341934 SciTegic04131216152D 49 53 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 1 0 39 46 2 0 46 47 1 0 47 48 2 0 48 37 1 0 48 49 1 0 M END > CHEMBL341934 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cc(NC(=O)CCC)ccc5Cl > Angiotensin II type 1 receptor $$$$ CHEMBL313025 SciTegic04131216152D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 24 2 0 7 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 35 36 1 0 35 37 1 0 M END > CHEMBL313025 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5N(C)C > Angiotensin II type 1 receptor $$$$ CHEMBL313868 SciTegic04131216152D 51 55 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 21 25 2 0 25 26 1 0 26 27 2 0 27 19 1 0 27 28 1 0 28 29 2 0 28 30 2 0 28 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 34 1 0 39 40 1 0 7 41 1 0 41 42 2 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 43 48 2 0 48 49 1 0 49 50 2 0 50 41 1 0 50 51 1 0 M END > CHEMBL313868 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3cc(CCC)ccc3S(=O)(=O)NC(=O)c4ccccc4F)c5cc(NC(=O)C)ccc5Cl > Angiotensin II type 1 receptor $$$$ CHEMBL85659 SciTegic04131216152D 36 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 25 26 2 0 25 27 1 0 15 28 1 0 28 29 2 0 29 12 1 0 7 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 M END > CHEMBL85659 > CCCCC1=NN(C(=O)N1Cc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c4ccccc4Cl > Angiotensin II type 1 receptor $$$$ CHEMBL86613 SciTegic04131216152D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 24 2 0 7 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 32 35 1 0 35 36 2 0 36 29 1 0 M END > CHEMBL86613 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccc(CC)cc5 > Angiotensin II type 1 receptor $$$$ CHEMBL338687 SciTegic04131216152D 46 49 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 13 15 1 0 15 16 1 0 16 17 2 3 17 18 1 0 18 19 1 0 17 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 27 28 1 0 25 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 35 36 2 0 35 37 2 0 35 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 20 45 1 0 45 15 1 0 45 46 2 0 M END > CHEMBL338687 > CCCCC(=O)Nc1ccc(Br)c(c1)N2N=C(CC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)C)C2=O > Angiotensin II type 1 receptor $$$$ CHEMBL339672 SciTegic04131216152D 49 53 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 36 37 1 0 7 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 40 46 2 0 46 47 1 0 47 48 2 0 48 38 1 0 48 49 1 0 M END > CHEMBL339672 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cc(NC(=O)CC)ccc5Cl > Angiotensin II type 1 receptor $$$$ CHEMBL337118 SciTegic04131216152D 49 53 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 43 45 1 0 39 46 2 0 46 47 1 0 47 48 2 0 48 37 1 0 48 49 1 0 M END > CHEMBL337118 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cc(NC(=O)C(C)C)ccc5Cl > Angiotensin II type 1 receptor $$$$ CHEMBL87392 SciTegic04131216152D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 5 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 4 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 23 2 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 33 34 1 0 34 35 2 0 34 36 1 0 M CHG 2 34 1 36 -1 M END > CHEMBL87392 > CCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5[N+](=O)[O-] > Angiotensin II type 1 receptor $$$$ CHEMBL140619 SciTegic04131216152D 49 53 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 12 14 1 0 14 15 1 0 15 16 2 3 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 16 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 35 36 2 0 35 37 2 0 35 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 41 1 0 46 47 1 0 21 48 1 0 48 14 1 0 48 49 2 0 M END > CHEMBL140619 > CCCCC(=O)Nc1cccc(c1)N2N=C(CCCC)N(Cc3ccc(cc3)c4ccccc4S(=O)(=O)NC(=O)c5ccccc5Cl)C2=O > Angiotensin II type 1 receptor $$$$ CHEMBL343309 SciTegic04131216152D 49 54 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 1 0 45 43 1 0 39 46 2 0 46 47 1 0 47 48 2 0 48 37 1 0 48 49 1 0 M END > CHEMBL343309 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cc(NC(=O)C6CC6)ccc5Cl > Angiotensin II type 1 receptor $$$$ CHEMBL342492 SciTegic04131216152D 54 59 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 2 0 48 43 1 0 40 49 1 0 49 50 2 0 50 37 1 0 50 51 1 0 51 52 1 0 51 53 1 0 51 54 1 0 M END > CHEMBL342492 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5ccc(NCc6ccccc6)cc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL274710 SciTegic04131216152D 46 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 37 1 0 42 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL274710 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)Cc4ccccc4)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL125280 SciTegic04131216152D 52 56 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 36 37 1 0 7 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 40 46 2 0 46 47 1 0 47 48 2 0 48 38 1 0 48 49 1 0 49 50 1 0 49 51 1 0 49 52 1 0 M END > CHEMBL125280 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4F)c5cc(NC(=O)CC)ccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL86440 SciTegic04131216152D 35 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 24 2 0 7 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 32 34 1 0 34 35 2 0 35 29 1 0 M END > CHEMBL86440 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccc(Cl)cc5 > Angiotensin II type 1 receptor $$$$ CHEMBL436396 SciTegic04131216152D 46 49 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 4 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 14 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 31 34 1 0 6 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 37 43 2 0 43 44 1 0 44 45 2 0 45 35 1 0 45 46 1 0 M END > CHEMBL436396 > CCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)CC)ccc4Br > Angiotensin II type 1 receptor $$$$ CHEMBL444065 SciTegic04131216152D 49 52 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 32 35 1 0 7 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 36 1 0 41 42 1 0 38 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 M END > CHEMBL444065 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(ccc4Cl)C(=O)NCCOC > Angiotensin II type 1 receptor $$$$ CHEMBL316655 SciTegic04131216152D 43 47 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 30 1 0 32 33 1 0 7 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 34 1 0 39 40 1 0 40 41 1 0 40 42 1 0 40 43 1 0 M END > CHEMBL316655 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)C4CC4C)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL321367 SciTegic04131216152D 44 48 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 30 1 0 32 33 1 0 32 34 1 0 7 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 35 1 0 40 41 1 0 41 42 1 0 41 43 1 0 41 44 1 0 M END > CHEMBL321367 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)C4CC4(F)F)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL317061 SciTegic04131216152D 49 53 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 34 36 1 0 36 37 1 0 36 38 1 0 36 39 1 0 7 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 40 1 0 45 46 1 0 46 47 1 0 46 48 1 0 46 49 1 0 M END > CHEMBL317061 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4cccc(c4)C(F)(F)F)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL94355 SciTegic04131216152D 45 48 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 7 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 36 1 0 41 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 M END > CHEMBL94355 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)CCCC(=O)O)c4ccccc4C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL93956 SciTegic04131216152D 43 46 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 7 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 34 1 0 39 40 1 0 40 41 1 0 40 42 1 0 40 43 1 0 M END > CHEMBL93956 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)CCOC)c4ccccc4C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL319313 SciTegic04131216152D 46 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 5 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 31 34 1 0 34 35 2 0 34 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 37 1 0 42 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M CHG 2 34 1 36 -1 M END > CHEMBL319313 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)Nc4ccc(cc4)[N+](=O)[O-])c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL98068 SciTegic04131216152D 53 57 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 32 1 0 37 38 1 0 38 30 2 0 7 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 39 1 0 44 45 1 0 45 46 1 0 45 47 1 0 45 48 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 M END > CHEMBL98068 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4oc5ccccc5c4)c6ccccc6C(F)(F)F.CCOCC > Angiotensin II type 1 receptor $$$$ CHEMBL319404 SciTegic04131216152D 44 48 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 30 1 0 7 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 35 1 0 40 41 1 0 41 42 1 0 41 43 1 0 41 44 1 0 M END > CHEMBL319404 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)C4CCCO4)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL94910 SciTegic04131216152D 42 45 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 30 32 1 0 7 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 33 1 0 38 39 1 0 39 40 1 0 39 41 1 0 39 42 1 0 M END > CHEMBL94910 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)C(C)C)c4ccccc4C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL338434 SciTegic04131216152D 52 55 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 12 14 1 0 14 15 1 0 15 16 2 3 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 16 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 28 29 1 0 26 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 36 37 2 0 36 38 2 0 36 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 21 47 1 0 47 14 1 0 47 48 2 0 11 49 1 0 49 50 1 0 49 51 1 0 49 52 1 0 M END > CHEMBL338434 > CCCCC(=O)Nc1ccc(c(c1)N2N=C(CCCC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)C2=O)C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL97688 SciTegic04131216152D 48 51 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 30 2 0 34 35 1 0 7 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 36 1 0 41 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 46 47 1 0 47 48 1 0 M END > CHEMBL97688 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4sccc4C)c5ccccc5C(F)(F)F.ClCCl > Angiotensin II type 1 receptor $$$$ CHEMBL97500 SciTegic04131216152D 51 55 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 33 34 1 0 32 35 2 0 35 36 1 0 36 37 1 0 35 38 1 0 38 39 1 0 39 40 1 0 38 41 2 0 41 30 1 0 7 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 47 42 1 0 47 48 1 0 48 49 1 0 48 50 1 0 48 51 1 0 M END > CHEMBL97500 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4cc(OC)c(OC)c(OC)c4)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL97812 SciTegic04131216152D 44 48 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 30 1 0 7 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 35 1 0 40 41 1 0 41 42 1 0 41 43 1 0 41 44 1 0 M END > CHEMBL97812 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)C4CCOC4)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL329693 SciTegic04131216152D 46 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 2 0 34 35 1 0 35 30 2 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 37 1 0 42 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL329693 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4oc(C)cc4C)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL341986 SciTegic04131216152D 50 54 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 15 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 25 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 33 34 1 0 34 35 2 0 34 36 2 0 34 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 40 1 0 45 46 1 0 20 47 1 0 47 13 1 0 47 48 2 0 12 49 2 0 49 8 1 0 49 50 1 0 M END > CHEMBL341986 > CCCCC(=O)Nc1cccc(N2N=C(CCCC)N(Cc3ccc(cc3)c4ccccc4S(=O)(=O)NC(=O)c5ccccc5Cl)C2=O)c1C > Angiotensin II type 1 receptor $$$$ CHEMBL338101 SciTegic04131216152D 50 54 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 13 15 1 0 15 16 1 0 16 17 2 3 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 17 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 27 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 36 37 2 0 36 38 2 0 36 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 47 42 1 0 47 48 1 0 22 49 1 0 49 15 1 0 49 50 2 0 M END > CHEMBL338101 > CCCCNC(=O)c1ccc(Cl)c(c1)N2N=C(CCCC)N(Cc3ccc(cc3)c4ccccc4S(=O)(=O)NC(=O)c5ccccc5Cl)C2=O > Angiotensin II type 1 receptor $$$$ CHEMBL342843 SciTegic04131216152D 44 48 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 39 41 2 0 41 42 1 0 42 43 2 0 43 37 1 0 43 44 1 0 M END > CHEMBL342843 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cc(N)ccc5Cl > Angiotensin II type 1 receptor $$$$ CHEMBL87073 SciTegic04131216152D 38 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 24 2 0 7 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 32 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 M END > CHEMBL87073 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccc(cc5)C(=O)OC > Angiotensin II type 1 receptor $$$$ CHEMBL315077 SciTegic04131216152D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 6 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 25 2 0 8 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 M END > CHEMBL315077 > CC(C)CCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5Cl > Angiotensin II type 1 receptor $$$$ CHEMBL332576 SciTegic04131216152D 48 51 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 7 34 1 0 34 35 2 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 36 42 2 0 42 43 1 0 43 44 2 0 44 34 1 0 44 45 1 0 45 46 1 0 45 47 1 0 45 48 1 0 M END > CHEMBL332576 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OCC)c4cc(NC(=O)CC)ccc4C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL421478 SciTegic04131216152D 48 51 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 7 1 0 12 14 1 0 14 15 1 0 15 16 2 3 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 16 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 28 29 1 0 26 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 36 37 2 0 36 38 2 0 36 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 21 47 1 0 47 14 1 0 47 48 2 0 M END > CHEMBL421478 > CCCCC(=O)c1ccc(Cl)c(c1)N2N=C(CCCC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)C2=O > Angiotensin II type 1 receptor $$$$ CHEMBL278305 SciTegic04131216152D 44 47 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 32 34 1 0 7 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 35 1 0 40 41 1 0 41 42 1 0 41 43 1 0 41 44 1 0 M END > CHEMBL278305 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)C(=O)C(C)C)c4ccccc4C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL312913 SciTegic04131216152D 38 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 5 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 6 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 25 2 0 8 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 36 37 2 0 36 38 1 0 M CHG 2 36 1 38 -1 M END > CHEMBL312913 > CCCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5[N+](=O)[O-] > Angiotensin II type 1 receptor $$$$ CHEMBL136465 SciTegic04131216152D 50 54 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 39 47 2 0 47 48 1 0 48 49 2 0 49 37 1 0 49 50 1 0 M END > CHEMBL136465 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cc(NC(=O)C(C)(C)C)ccc5Cl > Angiotensin II type 1 receptor $$$$ CHEMBL316300 SciTegic04131216152D 46 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 37 1 0 42 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL316300 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL122273 SciTegic04131216152D 49 53 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 13 15 1 0 15 16 1 0 16 17 2 3 17 18 1 0 18 19 1 0 17 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 27 28 1 0 25 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 35 36 2 0 35 37 2 0 35 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 41 1 0 46 47 1 0 20 48 1 0 48 15 1 0 48 49 2 0 M END > CHEMBL122273 > CCCCC(=O)Nc1ccc(Br)c(c1)N2N=C(CC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)c5ccccc5F)C2=O > Angiotensin II type 1 receptor $$$$ CHEMBL124903 SciTegic04131216152D 50 53 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 12 14 1 0 14 15 1 0 15 16 2 3 16 17 1 0 17 18 1 0 16 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 26 27 1 0 24 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 33 34 1 0 34 35 2 0 34 36 2 0 34 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 41 44 1 0 19 45 1 0 45 14 1 0 45 46 2 0 11 47 1 0 47 48 1 0 47 49 1 0 47 50 1 0 M END > CHEMBL124903 > CCCCNC(=O)c1ccc(c(c1)N2N=C(CC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)C2=O)C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL338889 SciTegic04131216152D 50 53 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 12 14 1 0 14 15 1 0 15 16 2 3 16 17 1 0 17 18 1 0 16 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 26 27 1 0 24 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 33 34 1 0 34 35 2 0 34 36 2 0 34 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 41 44 1 0 19 45 1 0 45 14 1 0 45 46 2 0 11 47 1 0 47 48 1 0 47 49 1 0 47 50 1 0 M END > CHEMBL338889 > CCCCC(=O)Nc1ccc(c(c1)N2N=C(CC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)C2=O)C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL122401 SciTegic04131216152D 51 55 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 13 15 1 0 15 16 1 0 16 17 2 3 17 18 1 0 18 19 1 0 19 20 1 0 17 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 28 29 1 0 26 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 36 37 2 0 36 38 2 0 36 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 2 0 43 44 1 0 44 45 1 0 44 46 2 0 46 47 1 0 47 48 2 0 48 42 1 0 48 49 1 0 21 50 1 0 50 15 1 0 50 51 2 0 M END > CHEMBL122401 > CCCCNC(=O)c1ccc(Br)c(c1)N2N=C(CCC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)c5cc(Cl)ccc5Cl)C2=O > Angiotensin II type 1 receptor $$$$ CHEMBL97271 SciTegic04131216152D 49 52 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 32 34 1 0 34 35 1 0 35 30 2 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 37 1 0 42 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 47 48 1 0 48 49 1 0 M END > CHEMBL97271 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4cc(Cl)sc4Cl)c5ccccc5C(F)(F)F.ClCCl > Angiotensin II type 1 receptor $$$$ CHEMBL97615 SciTegic04131216152D 46 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 1 0 34 36 2 0 36 30 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 37 1 0 42 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL97615 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4cccc(Cl)c4)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL327191 SciTegic04131216152D 45 49 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 2 0 34 35 1 0 35 30 2 0 7 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 36 1 0 41 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 M END > CHEMBL327191 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4oc(Br)cc4)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL432822 SciTegic04131216152D 44 47 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 31 34 1 0 7 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 35 1 0 40 41 1 0 41 42 1 0 41 43 1 0 41 44 1 0 M END > CHEMBL432822 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)CC(C)(C)C)c4ccccc4C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL330170 SciTegic04131216152D 43 46 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 7 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 34 1 0 39 40 1 0 40 41 1 0 40 42 1 0 40 43 1 0 M END > CHEMBL330170 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)NC(C)C)c4ccccc4C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL94407 SciTegic04131216152D 39 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 3 0 7 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 36 37 1 0 36 38 1 0 36 39 1 0 M END > CHEMBL94407 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC#N)c4ccccc4C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL98126 SciTegic04131216152D 42 46 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 30 1 0 7 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 33 1 0 38 39 1 0 39 40 1 0 39 41 1 0 39 42 1 0 M END > CHEMBL98126 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)C4CC4)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL83180 SciTegic04131216152D 35 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 24 2 0 7 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 M END > CHEMBL83180 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5C > Angiotensin II type 1 receptor $$$$ CHEMBL18287 SciTegic04131216152D 35 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 24 2 0 7 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 M END > CHEMBL18287 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5Cl > Angiotensin II type 1 receptor $$$$ CHEMBL323506 SciTegic04131216152D 49 52 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 21 25 2 0 25 26 1 0 26 27 2 0 27 19 1 0 27 28 1 0 28 29 2 0 28 30 2 0 28 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 35 38 1 0 7 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 41 46 2 0 46 47 1 0 47 48 2 0 48 39 1 0 48 49 1 0 M END > CHEMBL323506 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3cc(CCC)ccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)C)ccc4Cl > Angiotensin II type 1 receptor $$$$ CHEMBL315776 SciTegic04131216152D 40 45 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 24 2 0 7 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 35 1 0 M END > CHEMBL315776 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5c6ccccc6 > Angiotensin II type 1 receptor $$$$ CHEMBL273542 SciTegic04131216152D 49 53 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 3 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 13 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 23 24 2 0 23 25 2 0 23 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 30 33 1 0 5 34 1 0 34 35 2 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 40 1 0 36 46 2 0 46 47 1 0 47 48 2 0 48 34 1 0 48 49 1 0 M END > CHEMBL273542 > CCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)c5ccccc5)ccc4Br > Angiotensin II type 1 receptor $$$$ CHEMBL318042 SciTegic04131216152D 37 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 7 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 36 37 1 0 M END > CHEMBL318042 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)C)c4ccccc4Cl > Angiotensin II type 1 receptor $$$$ CHEMBL94905 SciTegic04131216152D 45 49 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 30 1 0 7 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 36 1 0 41 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 M END > CHEMBL94905 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)C4CCCCC4)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL98453 SciTegic04131216152D 46 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 32 34 1 0 34 35 1 0 35 30 2 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 37 1 0 42 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL98453 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4cc(Br)sc4Br)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL327988 SciTegic04131216152D 49 54 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 32 1 0 37 38 1 0 38 30 2 0 38 39 1 0 7 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 40 1 0 45 46 1 0 46 47 1 0 46 48 1 0 46 49 1 0 M END > CHEMBL327988 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4oc5ccccc5c4C)c6ccccc6C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL330007 SciTegic04131216152D 41 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 7 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 32 1 0 37 38 1 0 38 39 1 0 38 40 1 0 38 41 1 0 M END > CHEMBL330007 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3NS(=O)(=O)C(F)(F)F)c4ccccc4C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL97075 SciTegic04131216152D 49 53 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 32 34 1 0 34 35 1 0 35 30 2 0 35 36 1 0 36 37 1 0 36 38 1 0 36 39 1 0 7 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 40 1 0 45 46 1 0 46 47 1 0 46 48 1 0 46 49 1 0 M END > CHEMBL97075 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4cc(C)oc4C(F)(F)F)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL87275 SciTegic04131216152D 35 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 24 2 0 7 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 33 35 2 0 35 29 1 0 M END > CHEMBL87275 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5cccc(Cl)c5 > Angiotensin II type 1 receptor $$$$ CHEMBL140708 SciTegic04131216152D 53 58 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 47 48 1 0 48 49 2 0 49 44 1 0 39 50 2 0 50 51 1 0 51 52 2 0 52 37 1 0 52 53 1 0 M END > CHEMBL140708 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cc(NC(=O)Cc6ccccc6)ccc5Cl > Angiotensin II type 1 receptor $$$$ CHEMBL141592 SciTegic04131216152D 46 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 5 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 37 1 0 42 43 1 0 39 44 1 0 44 45 2 0 44 46 1 0 M CHG 2 44 1 46 -1 M END > CHEMBL141592 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cc(ccc5Cl)[N+](=O)[O-] > Angiotensin II type 1 receptor $$$$ CHEMBL139582 SciTegic04131216152D 47 51 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 39 44 2 0 44 45 1 0 45 46 2 0 46 37 1 0 46 47 1 0 M END > CHEMBL139582 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cc(NCCC)ccc5Cl > Angiotensin II type 1 receptor $$$$ CHEMBL343634 SciTegic04131216152D 51 56 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 47 42 1 0 39 48 2 0 48 49 1 0 49 50 2 0 50 37 1 0 50 51 1 0 M END > CHEMBL343634 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cc(NCc6ccccc6)ccc5Cl > Angiotensin II type 1 receptor $$$$ CHEMBL316052 SciTegic04131216152D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 6 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 25 2 0 8 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 M END > CHEMBL316052 > CCCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5Cl > Angiotensin II type 1 receptor $$$$ CHEMBL337588 SciTegic04131216152D 48 52 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 37 1 0 42 43 1 0 40 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 47 48 1 0 M END > CHEMBL337588 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5ccc(cc5Cl)C(=O)OCC > Angiotensin II type 1 receptor $$$$ CHEMBL275160 SciTegic04131216152D 42 46 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 7 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 36 1 0 41 42 1 0 M END > CHEMBL275160 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4)c5ccccc5Cl > Angiotensin II type 1 receptor $$$$ CHEMBL275552 SciTegic04131216152D 51 55 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 39 45 2 0 45 46 1 0 46 47 2 0 47 37 1 0 47 48 1 0 48 49 1 0 48 50 1 0 48 51 1 0 M END > CHEMBL275552 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cc(NC(=O)CC)ccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL340632 SciTegic04131216152D 49 52 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 13 15 1 0 15 16 1 0 16 17 2 3 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 17 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 29 30 1 0 27 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 36 37 1 0 37 38 2 0 37 39 2 0 37 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 1 0 44 46 1 0 44 47 1 0 22 48 1 0 48 15 1 0 48 49 2 0 M END > CHEMBL340632 > CCCCNC(=O)c1ccc(Cl)c(c1)N2N=C(CCCC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)C2=O > Angiotensin II type 1 receptor $$$$ CHEMBL274712 SciTegic04131216152D 46 49 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 3 27 28 1 0 28 29 1 0 29 25 1 0 29 30 2 0 28 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 36 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 26 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 23 45 1 0 45 46 2 0 46 20 1 0 M END > CHEMBL274712 > CCCCCCCC(=O)NS(=O)(=O)c1ccccc1c2ccc(CN3C(=NN(C3=O)c4ccccc4C(F)(F)F)CCCC)cc2 > Angiotensin II type 1 receptor $$$$ CHEMBL333224 SciTegic04131216152D 46 49 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 13 15 1 0 15 16 1 0 16 17 2 3 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 26 27 1 0 24 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 33 34 1 0 34 35 2 0 34 36 2 0 34 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 41 44 1 0 19 45 1 0 45 15 1 0 45 46 2 0 M END > CHEMBL333224 > CCCCC(=O)Nc1ccc(Br)c(c1)N2N=C(C)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)C2=O > Angiotensin II type 1 receptor $$$$ CHEMBL83248 SciTegic04131216152D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 24 2 0 7 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 35 36 1 0 M END > CHEMBL83248 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5OC > Angiotensin II type 1 receptor $$$$ CHEMBL338888 SciTegic04131216152D 47 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 13 15 1 0 15 16 1 0 16 17 2 3 17 18 1 0 18 19 1 0 17 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 27 28 1 0 25 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 35 36 2 0 35 37 2 0 35 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 20 46 1 0 46 15 1 0 46 47 2 0 M END > CHEMBL338888 > CCCCC(=O)Nc1ccc(Cl)c(c1)N2N=C(CC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)C2=O > Angiotensin II type 1 receptor $$$$ CHEMBL420970 SciTegic04131216152D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 5 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 24 2 0 7 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 33 35 1 0 35 36 2 0 35 37 1 0 M CHG 2 35 1 37 -1 M END > CHEMBL420970 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5cccc(c5)[N+](=O)[O-] > Angiotensin II type 1 receptor $$$$ CHEMBL327791 SciTegic04131216152D 47 51 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 31 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 30 1 0 36 37 1 0 7 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 38 1 0 43 44 1 0 44 45 1 0 44 46 1 0 44 47 1 0 M END > CHEMBL327791 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4c(C)cccc4C)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL431619 SciTegic04131216152D 42 45 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 7 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 33 1 0 38 39 1 0 39 40 1 0 39 41 1 0 39 42 1 0 M END > CHEMBL431619 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)OCC)c4ccccc4C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL419483 SciTegic04131216152D 39 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 5 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 24 2 0 7 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 32 35 1 0 35 36 2 0 36 29 1 0 36 37 1 0 37 38 2 0 37 39 1 0 M CHG 2 37 1 39 -1 M END > CHEMBL419483 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccc(OC)cc5[N+](=O)[O-] > Angiotensin II type 1 receptor $$$$ CHEMBL97332 SciTegic04131216152D 46 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 2 0 28 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 37 1 0 42 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL97332 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NS(=O)(=O)c4ccccc4)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL327563 SciTegic04131216152D 43 47 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 30 1 0 7 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 34 1 0 39 40 1 0 40 41 1 0 40 42 1 0 40 43 1 0 M END > CHEMBL327563 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)C4(C)CC4)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL329759 SciTegic04131216152D 43 46 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 30 32 1 0 30 33 1 0 7 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 34 1 0 39 40 1 0 40 41 1 0 40 42 1 0 40 43 1 0 M END > CHEMBL329759 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)C(F)(F)F)c4ccccc4C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL97783 SciTegic04131216152D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 7 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 33 34 1 0 M END > CHEMBL97783 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)N)c4ccccc4Cl > Angiotensin II type 1 receptor $$$$ CHEMBL316297 SciTegic04131216152D 45 49 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 30 1 0 34 35 1 0 7 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 36 1 0 41 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 M END > CHEMBL316297 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4cccn4C)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL95197 SciTegic04131216152D 44 48 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 34 30 2 0 7 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 35 1 0 40 41 1 0 41 42 1 0 41 43 1 0 41 44 1 0 M END > CHEMBL95197 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccsc4)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL97068 SciTegic04131216152D 44 47 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 7 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 35 1 0 40 41 1 0 41 42 1 0 41 43 1 0 41 44 1 0 M END > CHEMBL97068 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)OCC(C)C)c4ccccc4C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL331507 SciTegic04131216152D 51 54 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 4 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 14 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 31 34 1 0 6 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 37 45 2 0 45 46 1 0 46 47 2 0 47 35 1 0 47 48 1 0 48 49 1 0 48 50 1 0 48 51 1 0 M END > CHEMBL331507 > CCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)COCC)ccc4C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL342605 SciTegic04131216152D 51 55 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 40 46 1 0 46 47 2 0 47 37 1 0 47 48 1 0 48 49 1 0 48 50 1 0 48 51 1 0 M END > CHEMBL342605 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5ccc(NC(=O)CC)cc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL139452 SciTegic04131216152D 50 54 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 39 47 2 0 47 48 1 0 48 49 2 0 49 37 1 0 49 50 1 0 M END > CHEMBL139452 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cc(NC(=O)NCCC)ccc5Cl > Angiotensin II type 1 receptor $$$$ CHEMBL139325 SciTegic04131216152D 52 57 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 2 0 48 43 1 0 39 49 2 0 49 50 1 0 50 51 2 0 51 37 1 0 51 52 1 0 M END > CHEMBL139325 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cc(NC(=O)c6ccccc6)ccc5Cl > Angiotensin II type 1 receptor $$$$ CHEMBL314042 SciTegic04131216152D 38 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 24 2 0 7 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 M END > CHEMBL314042 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5C(=O)OC > Angiotensin II type 1 receptor $$$$ CHEMBL435792 SciTegic04131216152D 51 55 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 1 0 44 46 1 0 44 47 1 0 39 48 2 0 48 49 1 0 49 50 2 0 50 37 1 0 50 51 1 0 M END > CHEMBL435792 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cc(NC(=O)CC(C)(C)C)ccc5Cl > Angiotensin II type 1 receptor $$$$ CHEMBL139041 SciTegic04131216152D 50 54 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 39 47 2 0 47 48 1 0 48 49 2 0 49 37 1 0 49 50 1 0 M END > CHEMBL139041 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cc(NC(=O)OCCC)ccc5Cl > Angiotensin II type 1 receptor $$$$ CHEMBL424053 SciTegic04131216152D 35 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 24 2 0 7 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 M END > CHEMBL424053 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5N > Angiotensin II type 1 receptor $$$$ CHEMBL85596 SciTegic04131216152D 35 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 24 2 0 7 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 32 34 1 0 34 35 2 0 35 29 1 0 M END > CHEMBL85596 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccc(F)cc5 > Angiotensin II type 1 receptor $$$$ CHEMBL85541 SciTegic04131216152D 39 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 24 2 0 7 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 1 0 32 34 2 0 34 35 1 0 34 36 1 0 36 37 1 0 36 38 2 0 38 29 1 0 38 39 1 0 M END > CHEMBL85541 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5c(F)c(F)c(F)c(F)c5F > Angiotensin II type 1 receptor $$$$ CHEMBL313579 SciTegic04131216152D 35 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 24 2 0 7 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 M END > CHEMBL313579 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5F > Angiotensin II type 1 receptor $$$$ CHEMBL121872 SciTegic04131216152D 48 51 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 13 15 1 0 15 16 1 0 16 17 2 3 17 18 1 0 18 19 1 0 19 20 1 0 17 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 28 29 1 0 26 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 36 37 2 0 36 38 2 0 36 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 21 47 1 0 47 15 1 0 47 48 2 0 M END > CHEMBL121872 > CCCCNC(=O)c1ccc(Br)c(c1)N2N=C(CCC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)C2=O > Angiotensin II type 1 receptor $$$$ CHEMBL304655 SciTegic04131216152D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 2 0 20 12 1 0 7 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 26 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 M END > CHEMBL304655 > CCCCC1=NN(C(=O)N1Cc2cc(Br)c(O)c(Br)c2)c3ccccc3C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL97964 SciTegic04131216152D 44 48 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 33 34 2 0 34 30 1 0 7 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 35 1 0 40 41 1 0 41 42 1 0 41 43 1 0 41 44 1 0 M END > CHEMBL97964 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4cocc4)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL329255 SciTegic04131216152D 46 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 32 34 1 0 34 35 1 0 35 30 2 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 37 1 0 42 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL329255 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4cc(C)oc4C)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL330464 SciTegic04131216152D 47 52 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 31 1 0 34 36 1 0 36 30 1 0 36 37 2 0 7 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 38 1 0 43 44 1 0 44 45 1 0 44 46 1 0 44 47 1 0 M END > CHEMBL330464 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)C4C5CCC(C5)C4=C)c6ccccc6C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL328176 SciTegic04131216152D 49 53 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 33 36 1 0 36 37 1 0 36 38 1 0 36 39 1 0 7 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 40 1 0 45 46 1 0 46 47 1 0 46 48 1 0 46 49 1 0 M END > CHEMBL328176 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccc(cc4)C(F)(F)F)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL97464 SciTegic04131216152D 52 57 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 37 1 0 7 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 2 0 48 43 1 0 48 49 1 0 49 50 1 0 49 51 1 0 49 52 1 0 M END > CHEMBL97464 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cc5ccccc5)c6ccccc6C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL316904 SciTegic04131216152D 47 51 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 36 37 1 0 7 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 38 1 0 43 44 1 0 44 45 1 0 44 46 1 0 44 47 1 0 M END > CHEMBL316904 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4OC)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL329099 SciTegic04131216152D 46 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 30 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 37 1 0 42 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL329099 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)C4CCCCCC4)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL125008 SciTegic04131216152D 51 55 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 32 35 1 0 7 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 47 42 1 0 38 48 2 0 48 49 1 0 49 50 2 0 50 36 1 0 50 51 1 0 M END > CHEMBL125008 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)c5ccccc5)ccc4Br > Angiotensin II type 1 receptor $$$$ CHEMBL122157 SciTegic04131216152D 45 48 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 6 1 0 11 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 17 1 0 15 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 25 26 1 0 23 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 32 33 1 0 33 34 2 0 33 35 2 0 33 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 40 43 1 0 18 44 1 0 44 13 1 0 44 45 2 0 M END > CHEMBL122157 > CCC(=O)Nc1ccc(Br)c(c1)N2N=C(CC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)C2=O > Angiotensin II type 1 receptor $$$$ CHEMBL125231 SciTegic04131216152D 47 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 32 35 1 0 7 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 38 44 2 0 44 45 1 0 45 46 2 0 46 36 1 0 46 47 1 0 M END > CHEMBL125231 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2Cl)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)CC)ccc4Br > Angiotensin II type 1 receptor $$$$ CHEMBL317368 SciTegic04131216152D 52 57 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 30 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 37 1 0 7 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 2 0 48 43 1 0 48 49 1 0 49 50 1 0 49 51 1 0 49 52 1 0 M END > CHEMBL317368 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)C(c4ccccc4)c5ccccc5)c6ccccc6C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL86255 SciTegic04131216152D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 24 2 0 7 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 34 35 1 0 33 36 2 0 36 29 1 0 M END > CHEMBL86255 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5cccc(OC)c5 > Angiotensin II type 1 receptor $$$$ CHEMBL315128 SciTegic04131216152D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 4 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 23 2 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 33 34 1 0 M END > CHEMBL315128 > CCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5Cl > Angiotensin II type 1 receptor $$$$ CHEMBL96554 SciTegic04131216152D 47 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 20 24 2 0 24 25 1 0 25 26 2 0 26 18 1 0 26 27 1 0 27 28 2 0 27 29 2 0 27 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 34 37 1 0 7 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 38 1 0 43 44 1 0 44 45 1 0 44 46 1 0 44 47 1 0 M END > CHEMBL96554 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3cc(CCC)ccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4ccccc4C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL86906 SciTegic04131216152D 35 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 24 2 0 7 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 32 34 1 0 34 35 2 0 35 29 1 0 M END > CHEMBL86906 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccc(C)cc5 > Angiotensin II type 1 receptor $$$$ CHEMBL125760 SciTegic04131216152D 47 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 13 15 1 0 15 16 1 0 16 17 2 3 17 18 1 0 18 19 1 0 17 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 27 28 1 0 25 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 35 36 2 0 35 37 2 0 35 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 20 46 1 0 46 15 1 0 46 47 2 0 M END > CHEMBL125760 > CCOCC(=O)Nc1ccc(Cl)c(c1)N2N=C(CC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)C2=O > Angiotensin II type 1 receptor $$$$ CHEMBL96314 SciTegic04131216152D 50 54 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 21 25 2 0 25 26 1 0 26 27 2 0 27 19 1 0 27 28 1 0 28 29 2 0 28 30 2 0 28 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 34 1 0 39 40 1 0 7 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 41 1 0 46 47 1 0 47 48 1 0 47 49 1 0 47 50 1 0 M END > CHEMBL96314 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3cc(CCC)ccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL407827 SciTegic04131216152D 41 46 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 24 2 0 7 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 36 1 0 M END > CHEMBL407827 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5Cc6ccccc6 > Angiotensin II type 1 receptor $$$$ CHEMBL341783 SciTegic04131216152D 47 51 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 37 1 0 42 43 1 0 39 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 M END > CHEMBL341783 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cc(ccc5Cl)C(=O)OC > Angiotensin II type 1 receptor $$$$ CHEMBL343719 SciTegic04131216152D 43 47 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 41 43 2 0 43 37 1 0 M END > CHEMBL343719 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cccc(N)c5 > Angiotensin II type 1 receptor $$$$ CHEMBL338137 SciTegic04131216152D 54 58 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 32 35 1 0 7 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 47 42 1 0 38 48 2 0 48 49 1 0 49 50 2 0 50 36 1 0 50 51 1 0 51 52 1 0 51 53 1 0 51 54 1 0 M END > CHEMBL338137 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)c5ccccc5)ccc4C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL97295 SciTegic04131216152D 44 48 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 4 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 23 24 2 0 23 25 2 0 23 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 6 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 35 1 0 40 41 1 0 41 42 1 0 41 43 1 0 41 44 1 0 M END > CHEMBL97295 > CCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL95955 SciTegic04131216152D 46 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 33 35 1 0 35 36 2 0 36 30 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 37 1 0 42 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL95955 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccc(Cl)cc4)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL94176 SciTegic04131216152D 46 51 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 2 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 6 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 8 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 37 1 0 42 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL94176 > CC1CC1CC2=NN(C(=O)N2Cc3ccc(cc3)c4ccccc4S(=O)(=O)NC(=O)c5ccccc5)c6ccccc6C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL330463 SciTegic04131216152D 47 51 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 1 0 33 36 1 0 36 37 2 0 37 30 1 0 7 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 38 1 0 43 44 1 0 44 45 1 0 44 46 1 0 44 47 1 0 M END > CHEMBL330463 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccc(OC)cc4)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL411487 SciTegic04131216152D 51 55 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 32 1 0 37 38 1 0 38 30 1 0 7 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 39 1 0 44 45 1 0 45 46 1 0 45 47 1 0 45 48 1 0 49 50 1 0 50 51 1 0 M END > CHEMBL411487 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4cc5ccccc5s4)c6ccccc6C(F)(F)F.ClCCl > Angiotensin II type 1 receptor $$$$ CHEMBL97394 SciTegic04131216152D 44 48 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 30 1 0 7 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 35 1 0 40 41 1 0 41 42 1 0 41 43 1 0 41 44 1 0 M END > CHEMBL97394 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)C4SCCS4)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL328434 SciTegic04131216152D 45 49 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 30 1 0 33 34 1 0 33 35 1 0 7 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 36 1 0 41 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 M END > CHEMBL328434 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)C4(C)CC4(Cl)Cl)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL407919 SciTegic04131216152D 49 53 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 36 37 1 0 36 38 1 0 36 39 1 0 7 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 40 1 0 45 46 1 0 46 47 1 0 46 48 1 0 46 49 1 0 M END > CHEMBL407919 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4C(F)(F)F)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL94582 SciTegic04131216152D 40 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 30 32 1 0 30 33 1 0 7 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 34 1 0 39 40 1 0 M END > CHEMBL94582 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)C(F)(F)F)c4ccccc4Cl > Angiotensin II type 1 receptor $$$$ CHEMBL95198 SciTegic04131216152D 45 49 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 34 30 2 0 34 35 1 0 7 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 36 1 0 41 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 M END > CHEMBL95198 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccoc4C)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL329290 SciTegic04131216152D 49 52 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 33 35 1 0 35 30 2 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 37 1 0 42 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 47 48 1 0 48 49 1 0 M END > CHEMBL329290 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4occ(Cl)c4Cl)c5ccccc5C(F)(F)F.ClCCl > Angiotensin II type 1 receptor $$$$ CHEMBL343142 SciTegic04131216152D 50 54 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 1 0 44 46 1 0 39 47 2 0 47 48 1 0 48 49 2 0 49 37 1 0 49 50 1 0 M END > CHEMBL343142 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cc(NC(=O)CC(C)C)ccc5Cl > Angiotensin II type 1 receptor $$$$ CHEMBL344466 SciTegic04131216152D 51 55 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 15 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 25 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 33 34 1 0 34 35 2 0 34 36 2 0 34 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 40 1 0 45 46 1 0 20 47 1 0 47 13 1 0 47 48 2 0 12 49 1 0 49 50 1 0 49 51 2 0 51 9 1 0 M END > CHEMBL344466 > CCCCCNC(=O)c1ccc(N2N=C(CCCC)N(Cc3ccc(cc3)c4ccccc4S(=O)(=O)NC(=O)c5ccccc5Cl)C2=O)c(Cl)c1 > Angiotensin II type 1 receptor $$$$ CHEMBL84630 SciTegic04131216152D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 5 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 24 2 0 7 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 32 35 1 0 35 36 2 0 35 37 1 0 M CHG 2 35 1 37 -1 M END > CHEMBL84630 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccc(cc5)[N+](=O)[O-] > Angiotensin II type 1 receptor $$$$ CHEMBL84627 SciTegic04131216152D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 24 2 0 7 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 32 35 1 0 35 36 2 0 36 29 1 0 M END > CHEMBL84627 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccc(OC)cc5 > Angiotensin II type 1 receptor $$$$ CHEMBL138690 SciTegic04131216152D 48 52 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 33 35 1 0 35 30 2 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 39 45 2 0 45 46 1 0 46 47 2 0 47 37 1 0 47 48 1 0 M END > CHEMBL138690 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4occ(Cl)c4Cl)c5cc(NC(=O)CC)ccc5Cl > Angiotensin II type 1 receptor $$$$ CHEMBL265797 SciTegic04131216152D 47 51 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 39 44 2 0 44 45 1 0 45 46 2 0 46 37 1 0 46 47 1 0 M END > CHEMBL265797 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cc(NC(=O)C)ccc5Cl > Angiotensin II type 1 receptor $$$$ CHEMBL317547 SciTegic04131216152D 44 48 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 30 1 0 32 33 1 0 32 34 1 0 7 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 35 1 0 40 41 1 0 41 42 1 0 41 43 1 0 41 44 1 0 M END > CHEMBL317547 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)C4CC4(C)C)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL97446 SciTegic04131216152D 45 49 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 30 2 0 34 35 1 0 7 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 36 1 0 41 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 M END > CHEMBL97446 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4sccc4Cl)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL319955 SciTegic04131216152D 41 45 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 4 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 23 24 2 0 23 25 2 0 23 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 29 1 0 6 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 32 1 0 37 38 1 0 38 39 1 0 38 40 1 0 38 41 1 0 M END > CHEMBL319955 > CCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)C4CC4)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL317864 SciTegic04131216152D 46 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 37 1 0 42 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL317864 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4cccnc4Cl)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ CHEMBL432392 SciTegic04131216152D 46 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 31 34 1 0 34 30 1 0 34 35 1 0 34 36 1 0 7 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 37 1 0 42 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL432392 > CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)C4C(C)(C)C4(C)C)c5ccccc5C(F)(F)F > Angiotensin II type 1 receptor $$$$ fmcs-1.0/sample_files/ar_clustered_3D_MM_3.sdf000755 000770 000024 00000420073 11754344113 021513 0ustar00dalkestaff000000 000000 ZINC03814416 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.2709 -0.7076 -1.6704 C 0 0 0 0 0 0 2.2378 -0.5850 -0.1193 C 0 0 2 0 0 0 1.5104 -1.7987 0.4902 C 0 0 0 0 0 0 -0.0038 -1.7822 0.1635 C 0 0 0 0 0 0 -0.6936 -0.4426 0.5486 C 0 0 2 0 0 0 -2.1984 -0.3799 0.2509 C 0 0 0 0 0 0 -3.0012 -1.5421 0.3449 C 0 0 0 0 0 0 -4.3854 -1.4868 0.0972 C 0 0 0 0 0 0 -4.9914 -0.2648 -0.2400 C 0 0 0 0 0 0 -4.2107 0.9013 -0.3230 C 0 0 0 0 0 0 -2.8228 0.8552 -0.0747 C 0 0 0 0 0 0 -2.0349 2.1533 -0.1842 C 0 0 0 0 0 0 -0.6176 2.0741 0.3942 C 0 0 0 0 0 0 0.0694 0.7745 -0.0406 C 0 0 1 0 0 0 1.5449 0.6887 0.3933 C 0 0 2 0 0 0 2.5144 1.8193 0.0339 C 0 0 0 0 0 0 3.9088 1.1719 0.1658 C 0 0 0 0 0 0 3.6585 -0.3291 0.4238 C 0 0 2 0 0 0 4.6468 -1.1454 -0.1694 O 0 0 0 0 0 0 2.7914 0.1240 -2.1432 H 0 0 0 0 0 0 2.7959 -1.6143 -1.9721 H 0 0 0 0 0 0 1.2822 -0.7616 -2.1203 H 0 0 0 0 0 0 1.9650 -2.7247 0.1356 H 0 0 0 0 0 0 1.6375 -1.7990 1.5734 H 0 0 0 0 0 0 -0.4549 -2.6147 0.7004 H 0 0 0 0 0 0 -0.1647 -1.9852 -0.8951 H 0 0 0 0 0 0 -0.6327 -0.3679 1.6355 H 0 0 0 0 0 0 -2.5765 -2.4956 0.6144 H 0 0 0 0 0 0 -4.9828 -2.3838 0.1697 H 0 0 0 0 0 0 -6.0537 -0.2208 -0.4309 H 0 0 0 0 0 0 -4.6839 1.8379 -0.5798 H 0 0 0 0 0 0 -1.9785 2.4111 -1.2425 H 0 0 0 0 0 0 -2.5871 2.9582 0.3024 H 0 0 0 0 0 0 -0.0490 2.9488 0.0786 H 0 0 0 0 0 0 -0.6653 2.1099 1.4833 H 0 0 0 0 0 0 0.0130 0.7378 -1.1282 H 0 0 0 0 0 0 1.5376 0.6489 1.4854 H 0 0 0 0 0 0 2.3473 2.1584 -0.9891 H 0 0 0 0 0 0 2.3979 2.6817 0.6909 H 0 0 0 0 0 0 4.4870 1.6179 0.9756 H 0 0 0 0 0 0 4.4686 1.3273 -0.7578 H 0 0 0 0 0 0 3.6717 -0.5076 1.5010 H 0 0 0 0 0 0 5.4815 -0.9535 0.2292 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 15 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 M END > ar_clustered_3D_MM.sdf > ZINC03814416 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_18_15_3_1 > 5_S_6_14_4_27 > 14_R_15_5_13_36 > 15_S_2_14_16_37 > 18_S_19_2_17_42 > 34.9786 > 0.000125553 > 1 $$$$ ZINC03814429 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 3.0247 0.3497 1.7493 C 0 0 0 0 0 0 2.5883 0.5483 0.2727 C 0 0 2 0 0 0 1.7124 1.7847 0.2116 C 0 0 0 0 0 0 0.3642 1.7197 0.2018 C 0 0 0 0 0 0 -0.3718 0.4446 0.2301 C 0 0 0 0 0 0 -1.7298 0.3986 0.1052 C 0 0 0 0 0 0 -2.5824 1.6610 -0.0720 C 0 0 0 0 0 0 -3.8600 1.4143 -0.8896 C 0 0 0 0 0 0 -4.5857 0.1550 -0.4338 C 0 0 0 0 0 0 -5.8133 0.1241 -0.4435 O 0 0 0 0 0 0 -3.7620 -0.9923 -0.0348 C 0 0 0 0 0 0 -2.4320 -0.8926 0.1853 C 0 0 0 0 0 0 -1.6625 -2.1489 0.5456 C 0 0 0 0 0 0 -0.2751 -2.1002 -0.0849 C 0 0 0 0 0 0 0.4625 -0.8440 0.3989 C 0 0 1 0 0 0 1.8050 -0.6326 -0.3185 C 0 0 2 0 0 0 2.8428 -1.7488 -0.4503 C 0 0 0 0 0 0 4.1407 -0.9831 -0.8009 C 0 0 0 0 0 0 3.8027 0.5215 -0.6716 C 0 0 2 0 0 0 4.8953 1.2877 -0.2084 O 0 0 0 0 0 0 3.6187 -0.5504 1.8991 H 0 0 0 0 0 0 3.6358 1.1876 2.0862 H 0 0 0 0 0 0 2.1738 0.2999 2.4270 H 0 0 0 0 0 0 2.2208 2.7384 0.2037 H 0 0 0 0 0 0 -0.1534 2.6647 0.2028 H 0 0 0 0 0 0 -2.0418 2.4426 -0.6004 H 0 0 0 0 0 0 -2.8343 2.0524 0.9144 H 0 0 0 0 0 0 -3.6105 1.2898 -1.9432 H 0 0 0 0 0 0 -4.5329 2.2690 -0.8188 H 0 0 0 0 0 0 -4.2663 -1.9428 0.0528 H 0 0 0 0 0 0 -2.1919 -3.0383 0.2006 H 0 0 0 0 0 0 -1.5892 -2.2221 1.6316 H 0 0 0 0 0 0 -0.3626 -2.0915 -1.1725 H 0 0 0 0 0 0 0.2879 -2.9964 0.1780 H 0 0 0 0 0 0 0.6355 -0.9736 1.4668 H 0 0 0 0 0 0 1.5398 -0.3755 -1.3481 H 0 0 0 0 0 0 2.9538 -2.2896 0.4901 H 0 0 0 0 0 0 2.5689 -2.4722 -1.2187 H 0 0 0 0 0 0 4.4910 -1.2207 -1.8058 H 0 0 0 0 0 0 4.9295 -1.2717 -0.1047 H 0 0 0 0 0 0 3.5077 0.9071 -1.6501 H 0 0 0 0 0 0 5.5977 1.2277 -0.8375 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 16 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 15 1 0 0 0 5 6 2 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 M END > ar_clustered_3D_MM.sdf > ZINC03814429 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_19_16_3_1 > 15_S_5_16_14_35 > 16_S_2_15_17_36 > 19_S_20_2_18_41 > 35.6934 > 0.000151759 > 1 $$$$ ZINC03814379 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.8928 0.7067 1.5724 C 0 0 0 0 0 0 2.6281 0.5764 0.0446 C 0 0 2 0 0 0 1.8227 1.7867 -0.4625 C 0 0 0 0 0 0 0.3823 1.7826 0.1016 C 0 0 0 0 0 0 -0.3764 0.4488 -0.1493 C 0 0 1 0 0 0 0.4639 -0.7804 0.3005 C 0 0 2 0 0 0 1.8593 -0.6949 -0.3482 C 0 0 2 0 0 0 2.8673 -1.8292 -0.1362 C 0 0 0 0 0 0 4.2290 -1.1907 -0.4802 C 0 0 0 0 0 0 3.9501 0.3105 -0.7036 C 0 0 2 0 0 0 5.0199 1.1233 -0.2673 O 0 0 0 0 0 0 -0.2690 -2.0787 -0.0708 C 0 0 0 0 0 0 -1.6368 -2.1406 0.6143 C 0 0 0 0 0 0 -2.4889 -0.9242 0.2912 C 0 0 0 0 0 0 -3.7731 -1.0660 -0.0993 C 0 0 0 0 0 0 -4.6500 0.0926 -0.2989 C 0 0 0 0 0 0 -5.7544 0.0107 -0.8300 O 0 0 0 0 0 0 -4.1612 1.4386 0.2226 C 0 0 0 0 0 0 -2.6614 1.6055 -0.0509 C 0 0 0 0 0 0 -1.7965 0.4353 0.4854 C 0 0 2 0 0 0 1.9824 0.7515 2.1654 H 0 0 0 0 0 0 3.4864 -0.1186 1.9631 H 0 0 0 0 0 0 3.4491 1.6191 1.7885 H 0 0 0 0 0 0 1.7768 1.7720 -1.5521 H 0 0 0 0 0 0 2.3324 2.7137 -0.1966 H 0 0 0 0 0 0 0.4008 1.9994 1.1694 H 0 0 0 0 0 0 -0.1545 2.6131 -0.3560 H 0 0 0 0 0 0 -0.5079 0.3642 -1.2297 H 0 0 0 0 0 0 0.5717 -0.7657 1.3849 H 0 0 0 0 0 0 1.6877 -0.6578 -1.4269 H 0 0 0 0 0 0 2.8557 -2.1643 0.9016 H 0 0 0 0 0 0 2.6481 -2.6929 -0.7645 H 0 0 0 0 0 0 4.9214 -1.3464 0.3485 H 0 0 0 0 0 0 4.6753 -1.6428 -1.3665 H 0 0 0 0 0 0 3.8031 0.4855 -1.7715 H 0 0 0 0 0 0 5.7838 0.9278 -0.7877 H 0 0 0 0 0 0 -0.3916 -2.1470 -1.1528 H 0 0 0 0 0 0 0.3202 -2.9454 0.2300 H 0 0 0 0 0 0 -2.1543 -3.0577 0.3293 H 0 0 0 0 0 0 -1.5028 -2.1842 1.6959 H 0 0 0 0 0 0 -4.2138 -2.0435 -0.2243 H 0 0 0 0 0 0 -4.3621 1.4887 1.2925 H 0 0 0 0 0 0 -4.7298 2.2385 -0.2521 H 0 0 0 0 0 0 -2.3284 2.5483 0.3829 H 0 0 0 0 0 0 -2.5201 1.7009 -1.1289 H 0 0 0 0 0 0 -1.6887 0.5594 1.5643 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 20 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 M END > ar_clustered_3D_MM.sdf > ZINC03814379 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_10_7_3_1 > 5_S_20_6_4_28 > 6_R_7_5_12_29 > 7_S_2_6_8_30 > 10_S_11_2_9_35 > 20_R_14_5_19_46 > 31.4506 > 0.000110521 > 1 $$$$ ZINC03814359 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 3.9030 -1.2765 1.4398 C 0 0 0 0 0 0 3.8778 -0.3964 0.1764 C 0 0 2 0 0 0 4.1277 1.1026 0.4878 C 0 0 0 0 0 0 2.7886 1.8429 0.2587 C 0 0 0 0 0 0 1.7527 0.7219 0.1977 C 0 0 2 0 0 0 2.5217 -0.3633 -0.5423 C 0 0 2 0 0 0 1.7029 -1.6317 -0.6597 C 0 0 0 0 0 0 0.3559 -1.6146 -0.6072 C 0 0 0 0 0 0 -0.4059 -0.3695 -0.4285 C 0 0 0 0 0 0 -1.7566 -0.3783 -0.2399 C 0 0 0 0 0 0 -2.5701 -1.6755 -0.1700 C 0 0 0 0 0 0 -3.7913 -1.5629 0.7562 C 0 0 0 0 0 0 -4.5735 -0.2798 0.5032 C 0 0 0 0 0 0 -5.7965 -0.2833 0.6140 O 0 0 0 0 0 0 -3.8072 0.9271 0.1678 C 0 0 0 0 0 0 -2.4931 0.8912 -0.1471 C 0 0 0 0 0 0 -1.7797 2.1956 -0.4443 C 0 0 0 0 0 0 -0.3647 2.1431 0.1202 C 0 0 0 0 0 0 0.3936 0.9509 -0.4823 C 0 0 1 0 0 0 4.8600 -0.8943 -0.7043 O 0 0 0 0 0 0 3.7137 -2.3234 1.2013 H 0 0 0 0 0 0 4.8700 -1.2267 1.9406 H 0 0 0 0 0 0 3.1491 -0.9664 2.1631 H 0 0 0 0 0 0 4.4692 1.2377 1.5149 H 0 0 0 0 0 0 4.8949 1.5319 -0.1583 H 0 0 0 0 0 0 2.5721 2.5679 1.0436 H 0 0 0 0 0 0 2.8169 2.3777 -0.6918 H 0 0 0 0 0 0 1.5582 0.3951 1.2210 H 0 0 0 0 0 0 2.6933 -0.0286 -1.5683 H 0 0 0 0 0 0 2.2443 -2.5503 -0.8344 H 0 0 0 0 0 0 -0.1418 -2.5596 -0.7533 H 0 0 0 0 0 0 -1.9789 -2.5031 0.2153 H 0 0 0 0 0 0 -2.8839 -1.9452 -1.1793 H 0 0 0 0 0 0 -3.4703 -1.5558 1.7978 H 0 0 0 0 0 0 -4.4501 -2.4222 0.6300 H 0 0 0 0 0 0 -4.3406 1.8649 0.2048 H 0 0 0 0 0 0 -2.3186 3.0393 -0.0108 H 0 0 0 0 0 0 -1.7572 2.3511 -1.5239 H 0 0 0 0 0 0 -0.4067 2.0505 1.2067 H 0 0 0 0 0 0 0.1604 3.0745 -0.0944 H 0 0 0 0 0 0 0.5616 1.1668 -1.5390 H 0 0 0 0 0 0 5.7067 -0.8221 -0.2913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 19 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 M END > ar_clustered_3D_MM.sdf > ZINC03814359 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_20_6_3_1 > 5_S_6_19_4_28 > 6_S_2_5_7_29 > 19_S_9_5_18_41 > 29.7553 > 9.47922e-05 > 1 $$$$ ZINC03814425 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.3210 0.1570 -1.9107 C 0 0 0 0 0 0 2.0025 0.3443 -0.4024 C 0 0 2 0 0 0 2.7400 1.6141 0.1110 C 0 0 0 0 0 0 4.2762 1.4722 0.1490 C 0 0 0 0 0 0 4.7224 0.2311 0.9354 C 0 0 0 0 0 0 4.0163 -1.0387 0.4364 C 0 0 0 0 0 0 2.4871 -0.8584 0.4747 C 0 0 2 0 0 0 1.7248 -2.1718 0.1942 C 0 0 0 0 0 0 0.2026 -1.9987 0.3612 C 0 0 0 0 0 0 -0.2927 -0.8451 -0.5246 C 0 0 2 0 0 0 0.4632 0.4691 -0.1624 C 0 0 2 0 0 0 -0.2680 1.6911 -0.7688 C 0 0 0 0 0 0 -1.7024 1.8628 -0.1898 C 0 0 0 0 0 0 -2.3923 0.5322 0.2312 C 0 0 2 0 0 0 -1.8241 -0.6191 -0.6113 C 0 0 2 0 0 0 -2.8057 -1.7835 -0.4453 C 0 0 0 0 0 0 -4.1707 -1.0898 -0.2593 C 0 0 0 0 0 0 -3.8765 0.4246 -0.1900 C 0 0 1 0 0 0 -4.7632 1.1011 0.6773 O 0 0 0 0 0 0 -2.2711 0.2900 1.7639 C 0 0 0 0 0 0 1.9188 -0.7646 -2.3240 H 0 0 0 0 0 0 1.9210 0.9800 -2.5023 H 0 0 0 0 0 0 3.3901 0.1229 -2.1092 H 0 0 0 0 0 0 2.4925 2.4769 -0.5068 H 0 0 0 0 0 0 2.3918 1.8563 1.1162 H 0 0 0 0 0 0 4.6778 1.4296 -0.8629 H 0 0 0 0 0 0 4.7127 2.3645 0.5990 H 0 0 0 0 0 0 5.8039 0.1114 0.8627 H 0 0 0 0 0 0 4.5010 0.3757 1.9937 H 0 0 0 0 0 0 4.3070 -1.8786 1.0684 H 0 0 0 0 0 0 4.3504 -1.2896 -0.5702 H 0 0 0 0 0 0 2.2519 -0.6107 1.5119 H 0 0 0 0 0 0 1.9504 -2.5292 -0.8107 H 0 0 0 0 0 0 2.0704 -2.9515 0.8738 H 0 0 0 0 0 0 -0.2929 -2.9306 0.0888 H 0 0 0 0 0 0 -0.0436 -1.8066 1.4059 H 0 0 0 0 0 0 -0.0260 -1.1312 -1.5402 H 0 0 0 0 0 0 0.3826 0.6164 0.9112 H 0 0 0 0 0 0 0.2817 2.6148 -0.5970 H 0 0 0 0 0 0 -0.3237 1.5721 -1.8512 H 0 0 0 0 0 0 -1.6688 2.5334 0.6696 H 0 0 0 0 0 0 -2.3074 2.3889 -0.9285 H 0 0 0 0 0 0 -1.9705 -0.3023 -1.6477 H 0 0 0 0 0 0 -2.5694 -2.3729 0.4408 H 0 0 0 0 0 0 -2.7928 -2.4540 -1.3050 H 0 0 0 0 0 0 -4.6335 -1.4443 0.6629 H 0 0 0 0 0 0 -4.8559 -1.3205 -1.0756 H 0 0 0 0 0 0 -4.0013 0.8433 -1.1908 H 0 0 0 0 0 0 -5.6417 1.0194 0.3399 H 0 0 0 0 0 0 -2.7070 1.1199 2.3206 H 0 0 0 0 0 0 -2.8030 -0.6058 2.0811 H 0 0 0 0 0 0 -1.2511 0.1819 2.1168 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 M END > ar_clustered_3D_MM.sdf > ZINC03814425 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_11_7_3_1 > 7_R_2_8_6_32 > 10_R_15_11_9_37 > 11_S_2_10_12_38 > 14_R_18_15_13_20 > 15_R_14_10_16_43 > 18_R_19_14_17_48 > 55.5745 > 8.56214e-05 > 1 $$$$ ZINC03814431 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.2667 0.9379 -1.5989 C 0 0 0 0 0 0 -3.0853 0.7696 -0.0666 C 0 0 1 0 0 0 -4.4715 0.5854 0.5692 C 0 0 0 0 0 0 -4.7990 -0.9125 0.3876 C 0 0 0 0 0 0 -3.4645 -1.6165 0.0720 C 0 0 0 0 0 0 -2.4109 -0.5435 0.3543 C 0 0 1 0 0 0 -0.9889 -0.7025 -0.2193 C 0 0 2 0 0 0 -0.3685 -2.0547 0.1794 C 0 0 0 0 0 0 1.0870 -2.1756 -0.2888 C 0 0 0 0 0 0 1.9288 -1.0043 0.2469 C 0 0 1 0 0 0 3.4330 -1.1846 -0.0407 C 0 0 0 0 0 0 4.2527 -0.0786 0.6380 C 0 0 2 0 0 0 3.7617 1.3134 0.2188 C 0 0 0 0 0 0 2.2498 1.4786 0.4692 C 0 0 0 0 0 0 1.3779 0.3844 -0.2105 C 0 0 2 0 0 0 -0.1077 0.4873 0.2824 C 0 0 1 0 0 0 -0.7871 1.8637 0.0148 C 0 0 0 0 0 0 -2.2518 1.9311 0.5052 C 0 0 0 0 0 0 1.4619 0.5648 -1.7515 C 0 0 0 0 0 0 5.6093 -0.2260 0.2821 O 0 0 0 0 0 0 -2.3240 0.9530 -2.1424 H 0 0 0 0 0 0 -3.8671 0.1406 -2.0359 H 0 0 0 0 0 0 -3.7759 1.8749 -1.8253 H 0 0 0 0 0 0 -4.4291 0.8159 1.6349 H 0 0 0 0 0 0 -5.2319 1.2350 0.1334 H 0 0 0 0 0 0 -5.2599 -1.3165 1.2897 H 0 0 0 0 0 0 -5.5044 -1.0613 -0.4308 H 0 0 0 0 0 0 -3.3161 -2.5086 0.6814 H 0 0 0 0 0 0 -3.4301 -1.9231 -0.9740 H 0 0 0 0 0 0 -2.3015 -0.5244 1.4414 H 0 0 0 0 0 0 -1.0541 -0.6834 -1.3053 H 0 0 0 0 0 0 -0.9513 -2.8744 -0.2418 H 0 0 0 0 0 0 -0.4107 -2.1744 1.2628 H 0 0 0 0 0 0 1.1329 -2.2184 -1.3770 H 0 0 0 0 0 0 1.4977 -3.1213 0.0666 H 0 0 0 0 0 0 1.8350 -1.0438 1.3340 H 0 0 0 0 0 0 3.6223 -1.1973 -1.1139 H 0 0 0 0 0 0 3.7660 -2.1544 0.3309 H 0 0 0 0 0 0 4.1676 -0.1828 1.7212 H 0 0 0 0 0 0 4.3045 2.0824 0.7691 H 0 0 0 0 0 0 3.9850 1.4860 -0.8344 H 0 0 0 0 0 0 2.0732 1.4686 1.5456 H 0 0 0 0 0 0 1.9561 2.4703 0.1261 H 0 0 0 0 0 0 -0.0749 0.3942 1.3696 H 0 0 0 0 0 0 -0.2349 2.6595 0.5125 H 0 0 0 0 0 0 -0.7551 2.1040 -1.0460 H 0 0 0 0 0 0 -2.2610 1.8938 1.5955 H 0 0 0 0 0 0 -2.6959 2.8893 0.2329 H 0 0 0 0 0 0 2.4693 0.4182 -2.1355 H 0 0 0 0 0 0 0.8269 -0.1316 -2.2949 H 0 0 0 0 0 0 1.1671 1.5682 -2.0553 H 0 0 0 0 0 0 6.1232 0.4084 0.7587 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 M END > ar_clustered_3D_MM.sdf > ZINC03814431 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_6_18_3_1 > 6_S_2_7_5_30 > 7_S_16_6_8_31 > 10_S_15_11_9_36 > 12_S_20_11_13_39 > 15_S_16_10_14_19 > 16_S_15_7_17_44 > 41.2856 > 0.00011678 > 1 $$$$ ZINC03814364 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.5597 -0.7128 1.7150 C 0 0 0 0 0 0 -2.5849 -0.5816 0.1644 C 0 0 2 0 0 0 -1.8582 -1.7786 -0.4781 C 0 0 0 0 0 0 -0.3339 -1.7364 -0.2053 C 0 0 0 0 0 0 0.3176 -0.3825 -0.6065 C 0 0 2 0 0 0 1.8305 -0.2939 -0.3606 C 0 0 0 0 0 0 2.6509 -1.4407 -0.4851 C 0 0 0 0 0 0 4.0418 -1.3620 -0.2848 C 0 0 0 0 0 0 4.6365 -0.1290 0.0348 C 0 0 0 0 0 0 3.8379 1.0213 0.1479 C 0 0 0 0 0 0 2.4433 0.9512 -0.0526 C 0 0 0 0 0 0 1.6373 2.2349 0.0890 C 0 0 0 0 0 0 0.2013 2.1317 -0.4372 C 0 0 0 0 0 0 -0.4458 0.8178 0.0158 C 0 0 1 0 0 0 -1.9340 0.7072 -0.3653 C 0 0 2 0 0 0 -2.9103 1.8179 0.0355 C 0 0 0 0 0 0 -4.2967 1.1457 -0.0493 C 0 0 0 0 0 0 -4.0286 -0.3489 -0.3256 C 0 0 2 0 0 0 -4.9794 -1.1870 0.2977 O 0 0 0 0 0 0 5.9825 -0.0385 0.2321 O 0 0 0 0 0 0 -3.0781 0.1065 2.2110 H 0 0 0 0 0 0 -3.0566 -1.6307 2.0302 H 0 0 0 0 0 0 -1.5546 -0.7504 2.1288 H 0 0 0 0 0 0 -2.2833 -2.7145 -0.1131 H 0 0 0 0 0 0 -2.0240 -1.7752 -1.5560 H 0 0 0 0 0 0 0.1124 -2.5578 -0.7629 H 0 0 0 0 0 0 -0.1322 -1.9423 0.8458 H 0 0 0 0 0 0 0.2170 -0.3032 -1.6902 H 0 0 0 0 0 0 2.2341 -2.4008 -0.7424 H 0 0 0 0 0 0 4.6407 -2.2549 -0.3833 H 0 0 0 0 0 0 4.3034 1.9653 0.3912 H 0 0 0 0 0 0 1.6155 2.4901 1.1493 H 0 0 0 0 0 0 2.1573 3.0505 -0.4151 H 0 0 0 0 0 0 0.2083 2.1734 -1.5271 H 0 0 0 0 0 0 -0.3710 2.9947 -0.0968 H 0 0 0 0 0 0 -0.3498 0.7778 1.1005 H 0 0 0 0 0 0 -1.9656 0.6733 -1.4571 H 0 0 0 0 0 0 -2.7123 2.1550 1.0537 H 0 0 0 0 0 0 -2.8335 2.6856 -0.6203 H 0 0 0 0 0 0 -4.8250 1.2857 0.8950 H 0 0 0 0 0 0 -4.9121 1.5856 -0.8347 H 0 0 0 0 0 0 -4.0777 -0.5215 -1.4028 H 0 0 0 0 0 0 -5.8322 -1.0053 -0.0661 H 0 0 0 0 0 0 6.4316 -0.8640 0.1427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 15 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 M END > ar_clustered_3D_MM.sdf > ZINC03814364 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_18_15_3_1 > 5_S_6_14_4_28 > 14_R_15_5_13_36 > 15_S_2_14_16_37 > 18_S_19_2_17_42 > 30.2769 > 0.000107955 > 1 $$$$ ZINC03814420 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.5995 1.2258 1.6460 C 0 0 0 0 0 0 -3.7041 0.4029 0.3438 C 0 0 2 0 0 0 -3.9633 -1.1028 0.6270 C 0 0 0 0 0 0 -2.6291 -1.8497 0.3899 C 0 0 0 0 0 0 -1.6181 -0.7196 0.2063 C 0 0 2 0 0 0 -2.4099 0.3817 -0.5183 C 0 0 2 0 0 0 -1.5647 1.6427 -0.5455 C 0 0 0 0 0 0 -0.2171 1.6188 -0.4703 C 0 0 0 0 0 0 0.5527 0.3704 -0.3402 C 0 0 0 0 0 0 1.9033 0.3799 -0.1459 C 0 0 0 0 0 0 2.7106 1.6801 -0.0481 C 0 0 0 0 0 0 3.9505 1.5523 0.8506 C 0 0 0 0 0 0 4.7331 0.2800 0.5525 C 0 0 0 0 0 0 5.9589 0.2897 0.6251 O 0 0 0 0 0 0 3.9629 -0.9256 0.2245 C 0 0 0 0 0 0 2.6438 -0.8898 -0.0686 C 0 0 0 0 0 0 1.9287 -2.1982 -0.3450 C 0 0 0 0 0 0 0.5101 -2.1352 0.2103 C 0 0 0 0 0 0 -0.2365 -0.9541 -0.4259 C 0 0 1 0 0 0 -2.7397 0.0276 -1.9964 C 0 0 0 0 0 0 -4.7914 0.9677 -0.3597 O 0 0 0 0 0 0 -3.4136 2.2799 1.4382 H 0 0 0 0 0 0 -4.5218 1.1711 2.2247 H 0 0 0 0 0 0 -2.7997 0.8791 2.2985 H 0 0 0 0 0 0 -4.7185 -1.5083 -0.0480 H 0 0 0 0 0 0 -4.3300 -1.2630 1.6415 H 0 0 0 0 0 0 -2.6857 -2.4680 -0.5064 H 0 0 0 0 0 0 -2.3671 -2.5006 1.2244 H 0 0 0 0 0 0 -1.3949 -0.3767 1.2178 H 0 0 0 0 0 0 -2.0947 2.5774 -0.6591 H 0 0 0 0 0 0 0.2759 2.5738 -0.5463 H 0 0 0 0 0 0 2.1218 2.4898 0.3766 H 0 0 0 0 0 0 3.0022 1.9855 -1.0538 H 0 0 0 0 0 0 3.6504 1.5189 1.8978 H 0 0 0 0 0 0 4.6025 2.4179 0.7318 H 0 0 0 0 0 0 4.4970 -1.8633 0.2524 H 0 0 0 0 0 0 2.4638 -3.0341 0.1079 H 0 0 0 0 0 0 1.9130 -2.3747 -1.4215 H 0 0 0 0 0 0 0.5420 -2.0220 1.2951 H 0 0 0 0 0 0 -0.0139 -3.0697 0.0071 H 0 0 0 0 0 0 -0.3491 -1.1915 -1.4828 H 0 0 0 0 0 0 -1.8461 -0.0746 -2.6097 H 0 0 0 0 0 0 -3.3145 -0.8920 -2.0931 H 0 0 0 0 0 0 -3.3316 0.8167 -2.4610 H 0 0 0 0 0 0 -5.5774 0.8545 0.1512 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 19 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 M END > ar_clustered_3D_MM.sdf > ZINC03814420 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_21_6_3_1 > 5_S_6_19_4_29 > 6_S_2_5_7_20 > 19_S_9_5_18_41 > 30.4823 > 6.09767e-05 > 1 $$$$ ZINC03814418 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.5756 -0.2415 -2.5250 C 0 0 0 0 0 0 -1.7962 -0.2759 -0.9913 C 0 0 2 0 0 0 -2.7384 -1.4850 -0.7241 C 0 0 0 0 0 0 -3.2250 -1.6122 0.7277 C 0 0 0 0 0 0 -3.8690 -0.3120 1.1866 C 0 0 0 0 0 0 -4.9473 -0.2954 1.7736 O 0 0 0 0 0 0 -3.0840 0.9645 0.9113 C 0 0 0 0 0 0 -2.5333 1.0270 -0.5365 C 0 0 1 0 0 0 -1.6503 2.2803 -0.7119 C 0 0 0 0 0 0 -0.3059 2.1508 0.0203 C 0 0 0 0 0 0 0.4566 0.8799 -0.3988 C 0 0 2 0 0 0 -0.4328 -0.3927 -0.2221 C 0 0 2 0 0 0 0.3634 -1.6999 -0.5099 C 0 0 0 0 0 0 1.7076 -1.7785 0.2506 C 0 0 0 0 0 0 2.5700 -0.5286 -0.0038 C 0 0 1 0 0 0 1.7502 0.6997 0.4205 C 0 0 1 0 0 0 2.7743 1.8381 0.4793 C 0 0 0 0 0 0 4.0779 1.1485 0.9321 C 0 0 0 0 0 0 3.7760 -0.3647 0.9434 C 0 0 2 0 0 0 4.8980 -1.1364 0.5681 O 0 0 0 0 0 0 3.0422 -0.4896 -1.4860 C 0 0 0 0 0 0 -1.1684 -1.1811 -2.8973 H 0 0 0 0 0 0 -2.5148 -0.0792 -3.0549 H 0 0 0 0 0 0 -0.8982 0.5468 -2.8464 H 0 0 0 0 0 0 -3.6219 -1.3942 -1.3589 H 0 0 0 0 0 0 -2.2751 -2.4208 -1.0339 H 0 0 0 0 0 0 -3.9515 -2.4201 0.8158 H 0 0 0 0 0 0 -2.3981 -1.8510 1.3955 H 0 0 0 0 0 0 -3.7295 1.8209 1.1061 H 0 0 0 0 0 0 -2.2767 1.0096 1.6399 H 0 0 0 0 0 0 -3.4038 1.1596 -1.1820 H 0 0 0 0 0 0 -1.4687 2.4650 -1.7707 H 0 0 0 0 0 0 -2.1804 3.1631 -0.3521 H 0 0 0 0 0 0 -0.4653 2.1513 1.0986 H 0 0 0 0 0 0 0.2993 3.0329 -0.1913 H 0 0 0 0 0 0 0.7289 0.9987 -1.4454 H 0 0 0 0 0 0 -0.6710 -0.4395 0.8404 H 0 0 0 0 0 0 -0.2256 -2.5707 -0.2262 H 0 0 0 0 0 0 0.5492 -1.8057 -1.5771 H 0 0 0 0 0 0 2.2557 -2.6760 -0.0393 H 0 0 0 0 0 0 1.5073 -1.8815 1.3177 H 0 0 0 0 0 0 1.4328 0.5430 1.4544 H 0 0 0 0 0 0 2.4676 2.6284 1.1651 H 0 0 0 0 0 0 2.9049 2.2881 -0.5055 H 0 0 0 0 0 0 4.3966 1.4923 1.9166 H 0 0 0 0 0 0 4.8771 1.3882 0.2291 H 0 0 0 0 0 0 3.4846 -0.6571 1.9544 H 0 0 0 0 0 0 5.5841 -1.0075 1.2046 H 0 0 0 0 0 0 3.6224 -1.3806 -1.7270 H 0 0 0 0 0 0 2.2218 -0.4514 -2.1990 H 0 0 0 0 0 0 3.6842 0.3650 -1.6948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 M END > ar_clustered_3D_MM.sdf > ZINC03814418 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_12_8_3_1 > 8_R_2_7_9_31 > 11_R_16_12_10_36 > 12_S_2_11_13_37 > 15_S_19_16_14_21 > 16_S_15_11_17_42 > 19_S_20_15_18_47 > 35.7256 > 9.87404e-05 > 1 $$$$ ZINC03814360 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.7556 0.6314 1.7563 C 0 0 0 0 0 0 -1.7003 0.3926 0.2230 C 0 0 2 0 0 0 -2.5344 1.4977 -0.4850 C 0 0 0 0 0 0 -4.0453 1.4551 -0.1772 C 0 0 0 0 0 0 -4.6289 0.0592 -0.3680 C 0 0 0 0 0 0 -5.7094 -0.1156 -0.9242 O 0 0 0 0 0 0 -3.8218 -1.1061 0.1962 C 0 0 0 0 0 0 -2.3283 -0.9831 -0.1693 C 0 0 2 0 0 0 -1.5193 -2.1766 0.3686 C 0 0 0 0 0 0 -0.0744 -2.1319 -0.1404 C 0 0 0 0 0 0 0.6135 -0.8029 0.2199 C 0 0 2 0 0 0 -0.2210 0.4123 -0.2991 C 0 0 2 0 0 0 0.5266 1.7626 -0.0827 C 0 0 0 0 0 0 1.9840 1.7479 -0.5992 C 0 0 0 0 0 0 2.7763 0.5683 -0.0070 C 0 0 1 0 0 0 2.0335 -0.7247 -0.3761 C 0 0 1 0 0 0 3.0418 -1.8400 -0.0792 C 0 0 0 0 0 0 4.4112 -1.2035 -0.3944 C 0 0 0 0 0 0 4.1297 0.2845 -0.6897 C 0 0 2 0 0 0 5.1744 1.1245 -0.2441 O 0 0 0 0 0 0 2.9774 0.7638 1.5236 C 0 0 0 0 0 0 -1.1487 -0.0776 2.3159 H 0 0 0 0 0 0 -1.4056 1.6285 2.0208 H 0 0 0 0 0 0 -2.7661 0.5508 2.1531 H 0 0 0 0 0 0 -2.1711 2.4867 -0.2083 H 0 0 0 0 0 0 -2.3998 1.4235 -1.5653 H 0 0 0 0 0 0 -4.2341 1.7650 0.8500 H 0 0 0 0 0 0 -4.5807 2.1546 -0.8193 H 0 0 0 0 0 0 -4.2315 -2.0347 -0.2012 H 0 0 0 0 0 0 -3.9596 -1.1382 1.2761 H 0 0 0 0 0 0 -2.2838 -1.0576 -1.2582 H 0 0 0 0 0 0 -1.9808 -3.1116 0.0482 H 0 0 0 0 0 0 -1.5333 -2.1923 1.4586 H 0 0 0 0 0 0 0.4813 -2.9699 0.2816 H 0 0 0 0 0 0 -0.0662 -2.2722 -1.2222 H 0 0 0 0 0 0 0.6924 -0.7622 1.3045 H 0 0 0 0 0 0 -0.2795 0.2910 -1.3824 H 0 0 0 0 0 0 0.0056 2.5705 -0.5942 H 0 0 0 0 0 0 0.5265 2.0343 0.9710 H 0 0 0 0 0 0 1.9752 1.6817 -1.6878 H 0 0 0 0 0 0 2.4808 2.6892 -0.3602 H 0 0 0 0 0 0 1.9052 -0.7322 -1.4613 H 0 0 0 0 0 0 2.8544 -2.7304 -0.6799 H 0 0 0 0 0 0 2.9916 -2.1332 0.9701 H 0 0 0 0 0 0 4.8961 -1.6870 -1.2430 H 0 0 0 0 0 0 5.0709 -1.3191 0.4669 H 0 0 0 0 0 0 4.0251 0.4147 -1.7689 H 0 0 0 0 0 0 5.9608 0.9142 -0.7233 H 0 0 0 0 0 0 2.0432 0.8160 2.0779 H 0 0 0 0 0 0 3.5669 -0.0357 1.9701 H 0 0 0 0 0 0 3.5111 1.6931 1.7244 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 M END > ar_clustered_3D_MM.sdf > ZINC03814360 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_12_8_3_1 > 8_S_2_7_9_31 > 11_R_16_12_10_36 > 12_S_2_11_13_37 > 15_S_19_16_14_21 > 16_S_15_11_17_42 > 19_S_20_15_18_47 > 34.5259 > 0.000121739 > 1 $$$$ ZINC03814361 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.0302 0.5405 2.2481 C 0 0 0 0 0 0 -1.5668 -0.0566 0.8933 C 0 0 1 0 0 0 -2.2769 -1.4334 0.7120 C 0 0 0 0 0 0 -3.8103 -1.3638 0.5816 C 0 0 0 0 0 0 -4.2327 -0.3602 -0.4830 C 0 0 0 0 0 0 -5.1115 -0.6183 -1.3011 O 0 0 0 0 0 0 -3.5408 0.9972 -0.4511 C 0 0 0 0 0 0 -2.0107 0.8635 -0.2878 C 0 0 1 0 0 0 -1.3575 2.2606 -0.2370 C 0 0 0 0 0 0 0.1144 2.2369 0.2050 C 0 0 0 0 0 0 0.7574 0.8469 0.0267 C 0 0 2 0 0 0 0.0156 -0.1806 0.9292 C 0 0 2 0 0 0 0.5961 -1.5780 0.6310 C 0 0 0 0 0 0 2.1011 -1.6419 0.9287 C 0 0 0 0 0 0 2.9621 -0.5328 0.2678 C 0 0 2 0 0 0 2.2900 0.8680 0.2997 C 0 0 1 0 0 0 3.0660 1.6339 -0.7890 C 0 0 0 0 0 0 3.3289 0.6149 -1.9001 C 0 0 0 0 0 0 3.3283 -0.7686 -1.2278 C 0 0 2 0 0 0 2.4247 -1.6091 -1.9151 O 0 0 0 0 0 0 4.2861 -0.4827 1.0692 C 0 0 0 0 0 0 -3.1041 0.7145 2.2908 H 0 0 0 0 0 0 -1.5500 1.4951 2.4598 H 0 0 0 0 0 0 -1.7839 -0.1275 3.0742 H 0 0 0 0 0 0 -1.9016 -1.9299 -0.1838 H 0 0 0 0 0 0 -2.0449 -2.0919 1.5489 H 0 0 0 0 0 0 -4.2665 -1.0765 1.5280 H 0 0 0 0 0 0 -4.2111 -2.3441 0.3236 H 0 0 0 0 0 0 -3.9680 1.5798 0.3641 H 0 0 0 0 0 0 -3.7749 1.5283 -1.3738 H 0 0 0 0 0 0 -1.6570 0.3842 -1.2032 H 0 0 0 0 0 0 -1.4295 2.7120 -1.2276 H 0 0 0 0 0 0 -1.9141 2.9207 0.4294 H 0 0 0 0 0 0 0.6470 3.0115 -0.3428 H 0 0 0 0 0 0 0.1861 2.5255 1.2541 H 0 0 0 0 0 0 0.6215 0.5425 -1.0123 H 0 0 0 0 0 0 0.3257 0.0385 1.9523 H 0 0 0 0 0 0 0.1243 -2.3409 1.2478 H 0 0 0 0 0 0 0.4005 -1.8533 -0.4048 H 0 0 0 0 0 0 2.2113 -1.5822 2.0121 H 0 0 0 0 0 0 2.4864 -2.6234 0.6498 H 0 0 0 0 0 0 2.4454 1.3372 1.2724 H 0 0 0 0 0 0 4.0155 1.9838 -0.3839 H 0 0 0 0 0 0 2.5593 2.5176 -1.1707 H 0 0 0 0 0 0 4.2689 0.8197 -2.4135 H 0 0 0 0 0 0 2.5343 0.6901 -2.6442 H 0 0 0 0 0 0 4.3139 -1.2298 -1.3141 H 0 0 0 0 0 0 2.7326 -1.7290 -2.8000 H 0 0 0 0 0 0 4.7707 -1.4597 1.0852 H 0 0 0 0 0 0 5.0044 0.2199 0.6479 H 0 0 0 0 0 0 4.1168 -0.1891 2.1056 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 M END > ar_clustered_3D_MM.sdf > ZINC03814361 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_12_8_3_1 > 8_R_2_7_9_31 > 11_R_16_12_10_36 > 12_S_2_11_13_37 > 15_R_19_16_14_21 > 16_S_15_11_17_42 > 19_S_20_15_18_47 > 47.8192 > 0.000110213 > 1 $$$$ ZINC00001727 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -4.9005 1.0617 -0.4007 C 0 0 0 0 0 0 -3.6956 0.3654 0.2554 C 0 0 1 0 0 0 -3.9436 -1.1335 0.5797 C 0 0 0 0 0 0 -2.5995 -1.8745 0.3848 C 0 0 0 0 0 0 -1.5958 -0.7405 0.1875 C 0 0 2 0 0 0 -2.3837 0.3372 -0.5778 C 0 0 2 0 0 0 -1.5477 1.6057 -0.6035 C 0 0 0 0 0 0 -0.2009 1.5921 -0.5109 C 0 0 0 0 0 0 0.5775 0.3513 -0.3578 C 0 0 0 0 0 0 1.9274 0.3731 -0.1583 C 0 0 0 0 0 0 2.7261 1.6806 -0.0856 C 0 0 0 0 0 0 3.9711 1.5786 0.8094 C 0 0 0 0 0 0 4.7603 0.3061 0.5324 C 0 0 0 0 0 0 5.9870 0.3264 0.5901 O 0 0 0 0 0 0 3.9954 -0.9117 0.2408 C 0 0 0 0 0 0 2.6751 -0.8905 -0.0485 C 0 0 0 0 0 0 1.9666 -2.2109 -0.2828 C 0 0 0 0 0 0 0.5450 -2.1362 0.2634 C 0 0 0 0 0 0 -0.2020 -0.9805 -0.4164 C 0 0 1 0 0 0 -2.6767 -0.0444 -2.0539 C 0 0 0 0 0 0 -3.4694 1.0529 1.4720 O 0 0 0 0 0 0 -5.2204 0.5524 -1.3096 H 0 0 0 0 0 0 -5.7617 1.0821 0.2673 H 0 0 0 0 0 0 -4.6622 2.0924 -0.6654 H 0 0 0 0 0 0 -4.3346 -1.2755 1.5878 H 0 0 0 0 0 0 -4.6810 -1.5593 -0.1020 H 0 0 0 0 0 0 -2.6341 -2.5190 -0.4938 H 0 0 0 0 0 0 -2.3449 -2.4962 1.2434 H 0 0 0 0 0 0 -1.3994 -0.3638 1.1950 H 0 0 0 0 0 0 -2.0815 2.5392 -0.7013 H 0 0 0 0 0 0 0.2822 2.5530 -0.5680 H 0 0 0 0 0 0 3.0099 1.9727 -1.0973 H 0 0 0 0 0 0 2.1335 2.4918 0.3305 H 0 0 0 0 0 0 4.6164 2.4463 0.6715 H 0 0 0 0 0 0 3.6753 1.5630 1.8584 H 0 0 0 0 0 0 4.5340 -1.8457 0.2937 H 0 0 0 0 0 0 1.9574 -2.4250 -1.3524 H 0 0 0 0 0 0 2.5033 -3.0278 0.2020 H 0 0 0 0 0 0 0.5694 -1.9851 1.3438 H 0 0 0 0 0 0 0.0262 -3.0794 0.0894 H 0 0 0 0 0 0 -0.2965 -1.2499 -1.4671 H 0 0 0 0 0 0 -3.2407 -0.9716 -2.1468 H 0 0 0 0 0 0 -3.2521 0.7350 -2.5532 H 0 0 0 0 0 0 -1.7654 -0.1559 -2.6393 H 0 0 0 0 0 0 -4.2193 0.9371 2.0336 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 19 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 M END > ar_clustered_3D_MM.sdf > ZINC00001727 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_21_6_3_1 > 5_S_6_19_4_29 > 6_S_2_5_7_20 > 19_S_9_5_18_41 > 30.5578 > 0.00012029 > 1 $$$$ ZINC03814414 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.9684 0.8015 1.5192 C 0 0 0 0 0 0 2.8155 0.5167 -0.0026 C 0 0 2 0 0 0 2.0661 1.6665 -0.6996 C 0 0 0 0 0 0 0.6024 1.7510 -0.2125 C 0 0 0 0 0 0 -0.1818 0.4069 -0.3326 C 0 0 1 0 0 0 0.6160 -0.8033 0.2350 C 0 0 2 0 0 0 2.0573 -0.7801 -0.3139 C 0 0 2 0 0 0 3.0297 -1.8964 0.0811 C 0 0 0 0 0 0 4.4223 -1.3090 -0.2275 C 0 0 0 0 0 0 4.1842 0.1644 -0.6195 C 0 0 2 0 0 0 5.2319 1.0079 -0.1877 O 0 0 0 0 0 0 -0.0794 -2.1246 -0.1371 C 0 0 0 0 0 0 -1.5795 -2.0676 0.0440 C 0 0 0 0 0 0 -2.2914 -0.9376 0.2118 C 0 0 0 0 0 0 -1.6551 0.4665 0.2140 C 0 0 2 0 0 0 -2.4867 1.4055 -0.7079 C 0 0 0 0 0 0 -4.0029 1.3630 -0.4564 C 0 0 0 0 0 0 -4.5303 -0.0687 -0.5775 C 0 0 1 0 0 0 -3.8028 -0.9960 0.4027 C 0 0 0 0 0 0 -5.9133 -0.0743 -0.2987 O 0 0 0 0 0 0 -1.6891 1.0086 1.6649 C 0 0 0 0 0 0 3.5433 0.0298 2.0291 H 0 0 0 0 0 0 3.4958 1.7417 1.6822 H 0 0 0 0 0 0 2.0166 0.8810 2.0397 H 0 0 0 0 0 0 2.5806 2.6113 -0.5189 H 0 0 0 0 0 0 2.0759 1.5207 -1.7803 H 0 0 0 0 0 0 0.6096 2.1024 0.8167 H 0 0 0 0 0 0 0.0989 2.5307 -0.7824 H 0 0 0 0 0 0 -0.2557 0.2143 -1.4045 H 0 0 0 0 0 0 0.6449 -0.7374 1.3217 H 0 0 0 0 0 0 1.9644 -0.8474 -1.4007 H 0 0 0 0 0 0 2.9403 -2.1233 1.1441 H 0 0 0 0 0 0 2.8396 -2.8177 -0.4701 H 0 0 0 0 0 0 5.0525 -1.3865 0.6597 H 0 0 0 0 0 0 4.9217 -1.8526 -1.0301 H 0 0 0 0 0 0 4.1189 0.2322 -1.7075 H 0 0 0 0 0 0 6.0288 0.7544 -0.6270 H 0 0 0 0 0 0 0.3184 -2.9365 0.4726 H 0 0 0 0 0 0 0.1153 -2.3861 -1.1778 H 0 0 0 0 0 0 -2.0856 -3.0219 0.0294 H 0 0 0 0 0 0 -2.3151 1.1374 -1.7511 H 0 0 0 0 0 0 -2.1499 2.4369 -0.6071 H 0 0 0 0 0 0 -4.2328 1.7675 0.5298 H 0 0 0 0 0 0 -4.5119 2.0076 -1.1739 H 0 0 0 0 0 0 -4.3810 -0.4247 -1.5986 H 0 0 0 0 0 0 -4.0370 -0.7146 1.4295 H 0 0 0 0 0 0 -4.1565 -2.0203 0.2817 H 0 0 0 0 0 0 -6.2556 -0.9415 -0.4548 H 0 0 0 0 0 0 -2.6869 0.9681 2.0987 H 0 0 0 0 0 0 -1.0381 0.4365 2.3250 H 0 0 0 0 0 0 -1.3841 2.0526 1.7218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 M END > ar_clustered_3D_MM.sdf > ZINC03814414 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_10_7_3_1 > 5_S_15_6_4_29 > 6_R_7_5_12_30 > 7_S_2_6_8_31 > 10_S_11_2_9_36 > 15_R_14_5_16_21 > 18_S_20_19_17_45 > 33.2705 > 0.000109306 > 1 $$$$ ZINC03814417 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.7180 -0.6593 -1.9963 C 0 0 0 0 0 0 -1.7003 -0.4051 -0.4706 C 0 0 2 0 0 0 -2.5151 -1.5330 0.2289 C 0 0 0 0 0 0 -4.0360 -1.3755 0.1063 C 0 0 0 0 0 0 -4.4658 -0.0046 0.6098 C 0 0 0 0 0 0 -5.5281 0.1137 1.2145 O 0 0 0 0 0 0 -3.5883 1.1324 0.3148 C 0 0 0 0 0 0 -2.3527 0.9684 -0.2048 C 0 0 0 0 0 0 -1.5139 2.1814 -0.5786 C 0 0 0 0 0 0 -0.1199 2.1220 0.0484 C 0 0 0 0 0 0 0.6031 0.8240 -0.3418 C 0 0 2 0 0 0 -0.2397 -0.4125 0.1032 C 0 0 2 0 0 0 0.5255 -1.7566 -0.1093 C 0 0 0 0 0 0 1.9695 -1.7521 0.4488 C 0 0 0 0 0 0 2.7528 -0.5432 -0.0932 C 0 0 1 0 0 0 1.9939 0.7294 0.3142 C 0 0 1 0 0 0 3.0127 1.8684 0.1584 C 0 0 0 0 0 0 4.3334 1.2499 0.6639 C 0 0 0 0 0 0 4.0917 -0.2541 0.5799 C 0 0 0 0 0 0 4.8735 -1.1098 0.9864 O 0 0 0 0 0 0 3.0204 -0.6859 -1.6153 C 0 0 0 0 0 0 -2.7252 -0.5568 -2.4009 H 0 0 0 0 0 0 -1.0877 0.0413 -2.5420 H 0 0 0 0 0 0 -1.3798 -1.6633 -2.2501 H 0 0 0 0 0 0 -2.2719 -1.5591 1.2927 H 0 0 0 0 0 0 -2.2329 -2.5116 -0.1596 H 0 0 0 0 0 0 -4.3543 -1.4827 -0.9301 H 0 0 0 0 0 0 -4.5478 -2.1465 0.6826 H 0 0 0 0 0 0 -3.9912 2.1182 0.4901 H 0 0 0 0 0 0 -1.4304 2.2287 -1.6647 H 0 0 0 0 0 0 -2.0149 3.1007 -0.2724 H 0 0 0 0 0 0 0.4562 2.9885 -0.2775 H 0 0 0 0 0 0 -0.2027 2.1954 1.1339 H 0 0 0 0 0 0 0.7212 0.8253 -1.4241 H 0 0 0 0 0 0 -0.3447 -0.3122 1.1855 H 0 0 0 0 0 0 -0.0117 -2.5768 0.3655 H 0 0 0 0 0 0 0.5608 -2.0058 -1.1682 H 0 0 0 0 0 0 1.9426 -1.7242 1.5395 H 0 0 0 0 0 0 2.4771 -2.6813 0.1862 H 0 0 0 0 0 0 1.8014 0.6720 1.3898 H 0 0 0 0 0 0 2.7326 2.7485 0.7378 H 0 0 0 0 0 0 3.1033 2.1725 -0.8850 H 0 0 0 0 0 0 4.5275 1.5173 1.7025 H 0 0 0 0 0 0 5.1897 1.5461 0.0584 H 0 0 0 0 0 0 2.1080 -0.7277 -2.2068 H 0 0 0 0 0 0 3.6175 0.1358 -2.0122 H 0 0 0 0 0 0 3.5718 -1.6043 -1.8212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 M END > ar_clustered_3D_MM.sdf > ZINC03814417 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_8_12_3_1 > 11_R_16_12_10_34 > 12_S_2_11_13_35 > 15_S_19_16_14_21 > 16_S_15_11_17_40 > 30.652 > 0.000151812 > 1 $$$$ ZINC03814413 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.0706 -0.7700 -1.4519 C 0 0 0 0 0 0 2.7837 -0.5402 0.0601 C 0 0 2 0 0 0 1.9798 -1.7191 0.6390 C 0 0 0 0 0 0 0.5529 -1.7709 0.0456 C 0 0 0 0 0 0 -0.2251 -0.4285 0.1877 C 0 0 1 0 0 0 0.6139 0.7861 -0.3179 C 0 0 2 0 0 0 2.0011 0.7487 0.3546 C 0 0 2 0 0 0 3.0054 1.8737 0.0827 C 0 0 0 0 0 0 4.3660 1.2698 0.4878 C 0 0 0 0 0 0 4.0933 -0.2151 0.8067 C 0 0 2 0 0 0 5.1746 -1.0472 0.4408 O 0 0 0 0 0 0 -0.1224 2.1034 -0.0220 C 0 0 0 0 0 0 -1.5171 2.1120 -0.6532 C 0 0 0 0 0 0 -2.3372 0.9152 -0.1986 C 0 0 0 0 0 0 -3.5576 1.0810 0.3501 C 0 0 0 0 0 0 -4.4543 -0.0512 0.8095 C 0 0 2 0 0 0 -4.0158 -1.3898 0.2069 C 0 0 0 0 0 0 -2.4976 -1.5653 0.3378 C 0 0 0 0 0 0 -1.6792 -0.4632 -0.3987 C 0 0 2 0 0 0 -1.6749 -0.7844 -1.9130 C 0 0 0 0 0 0 -5.7926 0.1943 0.4368 O 0 0 0 0 0 0 3.6715 0.0276 -1.8864 H 0 0 0 0 0 0 3.6279 -1.6953 -1.6000 H 0 0 0 0 0 0 2.1686 -0.8507 -2.0542 H 0 0 0 0 0 0 2.5034 -2.6572 0.4504 H 0 0 0 0 0 0 1.9110 -1.6265 1.7235 H 0 0 0 0 0 0 0.0124 -2.5753 0.5430 H 0 0 0 0 0 0 0.6132 -2.0644 -1.0007 H 0 0 0 0 0 0 -0.3398 -0.2728 1.2621 H 0 0 0 0 0 0 0.7467 0.7205 -1.3964 H 0 0 0 0 0 0 1.8146 0.7816 1.4308 H 0 0 0 0 0 0 3.0070 2.1388 -0.9752 H 0 0 0 0 0 0 2.7713 2.7758 0.6487 H 0 0 0 0 0 0 4.7964 1.7832 1.3481 H 0 0 0 0 0 0 5.0693 1.3750 -0.3397 H 0 0 0 0 0 0 3.9322 -0.3195 1.8817 H 0 0 0 0 0 0 5.9304 -0.8097 0.9552 H 0 0 0 0 0 0 0.4493 2.9495 -0.4041 H 0 0 0 0 0 0 -0.2088 2.2492 1.0556 H 0 0 0 0 0 0 -1.4352 2.0903 -1.7401 H 0 0 0 0 0 0 -2.0291 3.0425 -0.4054 H 0 0 0 0 0 0 -3.9492 2.0792 0.4751 H 0 0 0 0 0 0 -4.4001 -0.1021 1.8981 H 0 0 0 0 0 0 -4.3020 -1.4415 -0.8441 H 0 0 0 0 0 0 -4.5357 -2.2096 0.7038 H 0 0 0 0 0 0 -2.2220 -2.5556 -0.0254 H 0 0 0 0 0 0 -2.2532 -1.5613 1.4009 H 0 0 0 0 0 0 -1.0341 -0.1125 -2.4813 H 0 0 0 0 0 0 -1.3372 -1.7999 -2.1162 H 0 0 0 0 0 0 -2.6749 -0.6945 -2.3377 H 0 0 0 0 0 0 -6.1526 0.8647 0.9976 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 19 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 M END > ar_clustered_3D_MM.sdf > ZINC03814413 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_10_7_3_1 > 5_S_19_6_4_29 > 6_R_7_5_12_30 > 7_S_2_6_8_31 > 10_S_11_2_9_36 > 16_S_21_15_17_43 > 19_R_14_5_18_20 > 32.6389 > 0.000102959 > 1 $$$$ ZINC03814412 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.7130 0.6199 1.7326 C 0 0 0 0 0 0 -1.6503 0.3922 0.1968 C 0 0 2 0 0 0 -2.4773 1.5055 -0.5075 C 0 0 0 0 0 0 -3.9930 1.4166 -0.2418 C 0 0 0 0 0 0 -4.5503 0.0372 -0.6174 C 0 0 1 0 0 0 -3.7758 -1.0855 0.0868 C 0 0 0 0 0 0 -2.2675 -0.9823 -0.2169 C 0 0 2 0 0 0 -1.4752 -2.1753 0.3457 C 0 0 0 0 0 0 -0.0195 -2.1341 -0.1356 C 0 0 0 0 0 0 0.6644 -0.8010 0.2215 C 0 0 2 0 0 0 -0.1658 0.4129 -0.3094 C 0 0 2 0 0 0 0.5774 1.7642 -0.0877 C 0 0 0 0 0 0 2.0390 1.7500 -0.5928 C 0 0 0 0 0 0 2.8277 0.5718 0.0076 C 0 0 1 0 0 0 2.0889 -0.7232 -0.3635 C 0 0 1 0 0 0 3.0956 -1.8367 -0.0557 C 0 0 0 0 0 0 4.4668 -1.1999 -0.3623 C 0 0 0 0 0 0 4.1861 0.2870 -0.6646 C 0 0 2 0 0 0 5.2273 1.1295 -0.2153 O 0 0 0 0 0 0 3.0179 0.7713 1.5391 C 0 0 0 0 0 0 -5.9090 -0.0385 -0.2478 O 0 0 0 0 0 0 -1.3682 1.6163 2.0054 H 0 0 0 0 0 0 -2.7231 0.5327 2.1276 H 0 0 0 0 0 0 -1.1076 -0.0901 2.2918 H 0 0 0 0 0 0 -2.1360 2.4920 -0.1945 H 0 0 0 0 0 0 -2.3103 1.4576 -1.5845 H 0 0 0 0 0 0 -4.1994 1.6291 0.8075 H 0 0 0 0 0 0 -4.5049 2.1938 -0.8100 H 0 0 0 0 0 0 -4.4791 -0.1012 -1.6978 H 0 0 0 0 0 0 -3.9562 -1.0588 1.1613 H 0 0 0 0 0 0 -4.1558 -2.0492 -0.2542 H 0 0 0 0 0 0 -2.1852 -1.0565 -1.3030 H 0 0 0 0 0 0 -1.5143 -2.1856 1.4350 H 0 0 0 0 0 0 -1.9315 -3.1109 0.0202 H 0 0 0 0 0 0 0.0081 -2.2857 -1.2154 H 0 0 0 0 0 0 0.5285 -2.9677 0.3049 H 0 0 0 0 0 0 0.7360 -0.7554 1.3062 H 0 0 0 0 0 0 -0.2124 0.2901 -1.3930 H 0 0 0 0 0 0 0.0574 2.5704 -0.6030 H 0 0 0 0 0 0 0.5680 2.0360 0.9660 H 0 0 0 0 0 0 2.5329 2.6921 -0.3513 H 0 0 0 0 0 0 2.0387 1.6819 -1.6812 H 0 0 0 0 0 0 1.9688 -0.7340 -1.4496 H 0 0 0 0 0 0 3.0374 -2.1268 0.9941 H 0 0 0 0 0 0 2.9132 -2.7291 -0.6551 H 0 0 0 0 0 0 4.9589 -1.6856 -1.2054 H 0 0 0 0 0 0 5.1197 -1.3119 0.5046 H 0 0 0 0 0 0 4.0887 0.4132 -1.7449 H 0 0 0 0 0 0 6.0183 0.9139 -0.6844 H 0 0 0 0 0 0 3.5498 1.7013 1.7414 H 0 0 0 0 0 0 2.0795 0.8248 2.0864 H 0 0 0 0 0 0 3.6040 -0.0269 1.9921 H 0 0 0 0 0 0 -6.3968 0.6091 -0.7339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 M END > ar_clustered_3D_MM.sdf > ZINC03814412 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_11_7_3_1 > 5_S_21_6_4_29 > 7_S_2_6_8_32 > 10_R_15_11_9_37 > 11_S_2_10_12_38 > 14_S_18_15_13_20 > 15_S_14_10_16_43 > 18_S_19_14_17_48 > 38.4297 > 0.000101761 > 1 $$$$ ZINC03814411 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.6789 -0.6333 -1.9233 C 0 0 0 0 0 0 -1.6974 -0.4066 -0.3862 C 0 0 2 0 0 0 -2.5545 -1.5209 0.2777 C 0 0 0 0 0 0 -4.0536 -1.4510 -0.0783 C 0 0 0 0 0 0 -4.6662 -0.0755 0.2272 C 0 0 2 0 0 0 -3.8349 1.0642 -0.3855 C 0 0 0 0 0 0 -2.3426 0.9628 -0.0030 C 0 0 2 0 0 0 -1.5271 2.1616 -0.5188 C 0 0 0 0 0 0 -0.0996 2.1264 0.0403 C 0 0 0 0 0 0 0.6097 0.7989 -0.2854 C 0 0 2 0 0 0 -0.2410 -0.4212 0.1966 C 0 0 2 0 0 0 0.5208 -1.7676 0.0103 C 0 0 0 0 0 0 1.9534 -1.7474 0.5922 C 0 0 0 0 0 0 2.7665 -0.5628 0.0389 C 0 0 1 0 0 0 2.0013 0.7266 0.3747 C 0 0 1 0 0 0 3.0165 1.8471 0.1260 C 0 0 0 0 0 0 4.3728 1.2168 0.5038 C 0 0 0 0 0 0 4.0851 -0.2730 0.7842 C 0 0 2 0 0 0 5.1545 -1.1070 0.3879 O 0 0 0 0 0 0 3.0394 -0.7552 -1.4808 C 0 0 0 0 0 0 -4.7495 0.1044 1.6270 O 0 0 0 0 0 0 -1.0432 0.0769 -2.4475 H 0 0 0 0 0 0 -1.3198 -1.6298 -2.1769 H 0 0 0 0 0 0 -2.6660 -0.5443 -2.3717 H 0 0 0 0 0 0 -2.1859 -2.5072 -0.0018 H 0 0 0 0 0 0 -2.4530 -1.4580 1.3622 H 0 0 0 0 0 0 -4.1881 -1.6759 -1.1362 H 0 0 0 0 0 0 -4.5958 -2.2332 0.4536 H 0 0 0 0 0 0 -5.6816 -0.0332 -0.1703 H 0 0 0 0 0 0 -4.2384 2.0217 -0.0534 H 0 0 0 0 0 0 -3.9462 1.0602 -1.4692 H 0 0 0 0 0 0 -2.3176 1.0338 1.0864 H 0 0 0 0 0 0 -2.0054 3.0928 -0.2128 H 0 0 0 0 0 0 -1.5073 2.1760 -1.6084 H 0 0 0 0 0 0 -0.1330 2.2713 1.1211 H 0 0 0 0 0 0 0.4666 2.9657 -0.3643 H 0 0 0 0 0 0 0.7391 0.7580 -1.3648 H 0 0 0 0 0 0 -0.3466 -0.3020 1.2766 H 0 0 0 0 0 0 -0.0208 -2.5779 0.4959 H 0 0 0 0 0 0 0.5683 -2.0361 -1.0432 H 0 0 0 0 0 0 1.8941 -1.6828 1.6793 H 0 0 0 0 0 0 2.4647 -2.6860 0.3747 H 0 0 0 0 0 0 1.8226 0.7322 1.4528 H 0 0 0 0 0 0 3.0132 2.1414 -0.9242 H 0 0 0 0 0 0 2.7965 2.7356 0.7184 H 0 0 0 0 0 0 5.0712 1.3367 -0.3259 H 0 0 0 0 0 0 4.8153 1.7015 1.3746 H 0 0 0 0 0 0 3.9303 -0.4047 1.8571 H 0 0 0 0 0 0 5.9151 -0.8935 0.9058 H 0 0 0 0 0 0 2.1318 -0.8121 -2.0773 H 0 0 0 0 0 0 3.6440 0.0484 -1.8988 H 0 0 0 0 0 0 3.5871 -1.6812 -1.6576 H 0 0 0 0 0 0 -5.2781 -0.5872 1.9948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 M END > ar_clustered_3D_MM.sdf > ZINC03814411 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_11_7_3_1 > 5_R_21_6_4_29 > 7_S_2_6_8_32 > 10_R_15_11_9_37 > 11_S_2_10_12_38 > 14_S_18_15_13_20 > 15_S_14_10_16_43 > 18_S_19_14_17_48 > 39.3837 > 9.68381e-05 > 1 $$$$ ZINC03814410 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.8008 -0.6113 -1.7455 C 0 0 0 0 0 0 2.8668 -0.5505 -0.1919 C 0 0 2 0 0 0 2.2330 -1.8170 0.4137 C 0 0 0 0 0 0 0.7016 -1.8557 0.1850 C 0 0 0 0 0 0 -0.0198 -0.5639 0.6654 C 0 0 2 0 0 0 -1.5409 -0.5578 0.4545 C 0 0 0 0 0 0 -2.2821 -1.7624 0.5393 C 0 0 0 0 0 0 -3.6770 -1.7700 0.3536 C 0 0 0 0 0 0 -4.3498 -0.5682 0.0886 C 0 0 0 0 0 0 -3.6391 0.6418 0.0426 C 0 0 0 0 0 0 -2.2376 0.6614 0.2213 C 0 0 0 0 0 0 -1.5107 2.0007 0.1502 C 0 0 0 0 0 0 -0.0533 1.9556 0.6233 C 0 0 0 0 0 0 0.6537 0.7080 0.0834 C 0 0 1 0 0 0 2.1569 0.6700 0.4171 C 0 0 2 0 0 0 3.0526 1.8556 0.0433 C 0 0 0 0 0 0 4.4785 1.2662 0.0562 C 0 0 0 0 0 0 4.3087 -0.2532 0.2676 C 0 0 2 0 0 0 5.2877 -1.0019 -0.4222 O 0 0 0 0 0 0 -4.3503 1.7906 -0.1479 O 0 0 0 0 0 0 -5.6909 -0.5565 -0.1556 O 0 0 0 0 0 0 3.3405 -1.4823 -2.1183 H 0 0 0 0 0 0 1.7872 -0.6896 -2.1319 H 0 0 0 0 0 0 3.2548 0.2596 -2.2162 H 0 0 0 0 0 0 2.7020 -2.7078 -0.0062 H 0 0 0 0 0 0 2.4309 -1.8523 1.4857 H 0 0 0 0 0 0 0.3232 -2.7275 0.7158 H 0 0 0 0 0 0 0.4820 -2.0271 -0.8687 H 0 0 0 0 0 0 0.1034 -0.5290 1.7491 H 0 0 0 0 0 0 -1.8002 -2.7045 0.7450 H 0 0 0 0 0 0 -4.2262 -2.6987 0.4014 H 0 0 0 0 0 0 -1.5462 2.3314 -0.8884 H 0 0 0 0 0 0 -2.0577 2.7463 0.7284 H 0 0 0 0 0 0 -0.0253 1.9415 1.7136 H 0 0 0 0 0 0 0.4553 2.8679 0.3118 H 0 0 0 0 0 0 0.5266 0.7168 -0.9989 H 0 0 0 0 0 0 2.2239 0.5872 1.5047 H 0 0 0 0 0 0 2.9447 2.6855 0.7423 H 0 0 0 0 0 0 2.8032 2.2272 -0.9514 H 0 0 0 0 0 0 5.0909 1.7059 0.8440 H 0 0 0 0 0 0 4.9677 1.4818 -0.8949 H 0 0 0 0 0 0 4.4017 -0.4722 1.3334 H 0 0 0 0 0 0 6.1391 -0.7859 -0.0745 H 0 0 0 0 0 0 -5.1970 1.7061 0.2658 H 0 0 0 0 0 0 -5.8860 0.0632 -0.8435 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 15 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 M END > ar_clustered_3D_MM.sdf > ZINC03814410 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_18_15_3_1 > 5_S_6_14_4_29 > 14_R_15_5_13_36 > 15_S_2_14_16_37 > 18_S_19_2_17_42 > 18.4049 > 0.000131953 > 1 $$$$ ZINC03814409 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.0505 -0.6602 -1.4327 C 0 0 0 0 0 0 2.6533 -0.5528 0.0681 C 0 0 2 0 0 0 1.8105 -1.7712 0.4856 C 0 0 0 0 0 0 0.4256 -1.7665 -0.2037 C 0 0 0 0 0 0 -0.3629 -0.4383 0.0014 C 0 0 1 0 0 0 0.5173 0.8092 -0.3545 C 0 0 2 0 0 0 1.8506 0.7115 0.4124 C 0 0 2 0 0 0 2.8715 1.8495 0.3069 C 0 0 0 0 0 0 4.1993 1.2067 0.7579 C 0 0 0 0 0 0 3.9047 -0.2978 0.9327 C 0 0 2 0 0 0 5.0100 -1.1032 0.5792 O 0 0 0 0 0 0 -0.2190 2.1310 -0.0517 C 0 0 0 0 0 0 -1.6033 2.1863 -0.7123 C 0 0 0 0 0 0 -2.4033 0.9649 -0.2981 C 0 0 0 0 0 0 -3.5067 1.1005 0.4687 C 0 0 0 0 0 0 -4.1611 -0.0571 1.0850 C 0 0 0 0 0 0 -5.2675 0.0012 1.6147 O 0 0 0 0 0 0 -3.3859 -1.3678 1.0906 C 0 0 0 0 0 0 -2.7055 -1.5605 -0.2678 C 0 0 0 0 0 0 -1.7697 -0.3857 -0.6903 C 0 0 2 0 0 0 -1.6452 -0.4870 -2.2317 C 0 0 0 0 0 0 2.1954 -0.7004 -2.1035 H 0 0 0 0 0 0 3.6716 0.1728 -1.7586 H 0 0 0 0 0 0 3.6278 -1.5675 -1.6123 H 0 0 0 0 0 0 1.6686 -1.7715 1.5669 H 0 0 0 0 0 0 2.3462 -2.6928 0.2539 H 0 0 0 0 0 0 0.5478 -1.9734 -1.2656 H 0 0 0 0 0 0 -0.1315 -2.6099 0.1991 H 0 0 0 0 0 0 -0.5534 -0.3783 1.0745 H 0 0 0 0 0 0 0.7402 0.8103 -1.4191 H 0 0 0 0 0 0 1.5858 0.6574 1.4712 H 0 0 0 0 0 0 2.9499 2.2008 -0.7226 H 0 0 0 0 0 0 2.5965 2.7033 0.9268 H 0 0 0 0 0 0 4.9607 1.3756 -0.0051 H 0 0 0 0 0 0 4.5662 1.6451 1.6865 H 0 0 0 0 0 0 3.6656 -0.4893 1.9809 H 0 0 0 0 0 0 5.7258 -0.9141 1.1660 H 0 0 0 0 0 0 -0.3330 2.2463 1.0272 H 0 0 0 0 0 0 0.3762 2.9800 -0.3893 H 0 0 0 0 0 0 -2.1177 3.1010 -0.4148 H 0 0 0 0 0 0 -1.5146 2.2301 -1.7973 H 0 0 0 0 0 0 -3.8849 2.0758 0.7343 H 0 0 0 0 0 0 -2.6502 -1.3434 1.8939 H 0 0 0 0 0 0 -4.0704 -2.1904 1.2982 H 0 0 0 0 0 0 -2.2020 -2.5237 -0.3014 H 0 0 0 0 0 0 -3.5074 -1.6581 -1.0025 H 0 0 0 0 0 0 -1.3084 -1.4762 -2.5415 H 0 0 0 0 0 0 -2.6080 -0.3149 -2.7145 H 0 0 0 0 0 0 -0.9505 0.2302 -2.6632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 20 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 M END > ar_clustered_3D_MM.sdf > ZINC03814409 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_10_7_3_1 > 5_S_20_6_4_29 > 6_R_7_5_12_30 > 7_S_2_6_8_31 > 10_S_11_2_9_36 > 20_R_14_5_19_21 > 33.1961 > 8.898e-05 > 1 $$$$ ZINC03814422 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.9949 0.5856 2.0300 C 0 0 0 0 0 0 -1.9438 0.4026 0.4949 C 0 0 2 0 0 0 -2.7268 1.5735 -0.1695 C 0 0 0 0 0 0 -4.2521 1.4314 -0.0912 C 0 0 0 0 0 0 -4.6866 0.0919 -0.6696 C 0 0 0 0 0 0 -5.7343 0.0173 -1.3060 O 0 0 0 0 0 0 -3.8315 -1.0698 -0.4071 C 0 0 0 0 0 0 -2.6072 -0.9474 0.1493 C 0 0 0 0 0 0 -1.7928 -2.1876 0.4850 C 0 0 0 0 0 0 -0.3843 -2.1172 -0.1071 C 0 0 0 0 0 0 0.3474 -0.8491 0.3597 C 0 0 2 0 0 0 -0.4695 0.4165 -0.0431 C 0 0 2 0 0 0 0.3092 1.7318 0.2599 C 0 0 0 0 0 0 1.7515 1.7290 -0.2967 C 0 0 0 0 0 0 2.5435 0.4932 0.1841 C 0 0 1 0 0 0 1.7617 -0.7574 -0.2524 C 0 0 1 0 0 0 2.7454 -1.9104 -0.0356 C 0 0 0 0 0 0 4.1330 -1.2949 -0.3096 C 0 0 0 0 0 0 3.9215 0.2282 -0.4994 C 0 0 1 0 0 0 4.0032 0.6186 -1.9901 C 0 0 0 0 0 0 4.9654 0.9452 0.1272 O 0 0 0 0 0 0 2.7374 0.5732 1.7298 C 0 0 0 0 0 0 -1.6478 1.5713 2.3382 H 0 0 0 0 0 0 -3.0127 0.4796 2.4062 H 0 0 0 0 0 0 -1.3870 -0.1488 2.5564 H 0 0 0 0 0 0 -2.4421 2.5284 0.2722 H 0 0 0 0 0 0 -2.4567 1.6466 -1.2245 H 0 0 0 0 0 0 -4.5942 1.4935 0.9414 H 0 0 0 0 0 0 -4.7398 2.2358 -0.6418 H 0 0 0 0 0 0 -4.2422 -2.0408 -0.6383 H 0 0 0 0 0 0 -2.2978 -3.0850 0.1252 H 0 0 0 0 0 0 -1.7345 -2.2860 1.5693 H 0 0 0 0 0 0 -0.4428 -2.1382 -1.1964 H 0 0 0 0 0 0 0.1730 -3.0061 0.1898 H 0 0 0 0 0 0 0.4348 -0.9042 1.4433 H 0 0 0 0 0 0 -0.5467 0.3720 -1.1313 H 0 0 0 0 0 0 -0.2100 2.5861 -0.1726 H 0 0 0 0 0 0 0.3372 1.9225 1.3308 H 0 0 0 0 0 0 2.2733 2.6426 -0.0091 H 0 0 0 0 0 0 1.6876 1.7461 -1.3841 H 0 0 0 0 0 0 1.6087 -0.6990 -1.3308 H 0 0 0 0 0 0 2.6889 -2.2729 0.9914 H 0 0 0 0 0 0 2.5351 -2.7537 -0.6939 H 0 0 0 0 0 0 4.7840 -1.5011 0.5415 H 0 0 0 0 0 0 4.6034 -1.7520 -1.1809 H 0 0 0 0 0 0 3.2374 0.1285 -2.5898 H 0 0 0 0 0 0 3.8911 1.6946 -2.1276 H 0 0 0 0 0 0 4.9659 0.3426 -2.4209 H 0 0 0 0 0 0 5.7886 0.6818 -0.2528 H 0 0 0 0 0 0 3.3322 -0.2530 2.1167 H 0 0 0 0 0 0 3.2620 1.4888 2.0044 H 0 0 0 0 0 0 1.8055 0.5760 2.2894 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 M END > ar_clustered_3D_MM.sdf > ZINC03814422 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_8_12_3_1 > 11_R_16_12_10_35 > 12_S_2_11_13_36 > 15_S_19_16_14_22 > 16_S_15_11_17_41 > 19_S_21_15_18_20 > 25.635 > 0.000106156 > 1 $$$$ ZINC03814421 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.6880 0.4708 -2.2025 C 0 0 0 0 0 0 1.7749 0.3122 -0.6615 C 0 0 2 0 0 0 2.7252 1.4512 -0.1625 C 0 0 0 0 0 0 3.4009 1.1767 1.1838 C 0 0 0 0 0 0 4.1596 -0.1396 1.1108 C 0 0 0 0 0 0 5.2640 -0.2415 1.6378 O 0 0 0 0 0 0 3.4875 -1.2532 0.4388 C 0 0 0 0 0 0 2.3886 -1.0640 -0.3232 C 0 0 0 0 0 0 1.5799 -2.2582 -0.7937 C 0 0 0 0 0 0 0.2047 -2.2283 -0.1176 C 0 0 0 0 0 0 -0.5330 -0.8986 -0.3735 C 0 0 2 0 0 0 0.3485 0.3453 0.0075 C 0 0 2 0 0 0 -0.4841 1.6526 -0.1332 C 0 0 0 0 0 0 -0.0929 2.6464 -0.7413 O 0 0 0 0 0 0 -1.8653 1.6567 0.5344 C 0 0 0 0 0 0 -2.6844 0.4280 0.0936 C 0 0 1 0 0 0 -1.8670 -0.8386 0.4023 C 0 0 1 0 0 0 -2.8772 -1.9835 0.2734 C 0 0 0 0 0 0 -4.2094 -1.3624 0.7423 C 0 0 0 0 0 0 -3.9246 0.1384 0.9593 C 0 0 2 0 0 0 -5.0333 0.9483 0.6340 O 0 0 0 0 0 0 -3.0886 0.5609 -1.4060 C 0 0 0 0 0 0 0.9731 -0.2044 -2.6682 H 0 0 0 0 0 0 1.3940 1.4808 -2.4888 H 0 0 0 0 0 0 2.6539 0.2806 -2.6721 H 0 0 0 0 0 0 2.2362 2.4213 -0.1215 H 0 0 0 0 0 0 3.5266 1.5908 -0.8909 H 0 0 0 0 0 0 2.6637 1.1195 1.9840 H 0 0 0 0 0 0 4.0947 1.9792 1.4352 H 0 0 0 0 0 0 3.8503 -2.2458 0.6582 H 0 0 0 0 0 0 2.0913 -3.1895 -0.5466 H 0 0 0 0 0 0 1.4823 -2.2486 -1.8789 H 0 0 0 0 0 0 0.3289 -2.3804 0.9557 H 0 0 0 0 0 0 -0.3914 -3.0669 -0.4793 H 0 0 0 0 0 0 -0.7536 -0.8678 -1.4393 H 0 0 0 0 0 0 0.5293 0.2716 1.0799 H 0 0 0 0 0 0 -1.7226 1.6582 1.6144 H 0 0 0 0 0 0 -2.3932 2.5765 0.2816 H 0 0 0 0 0 0 -1.5979 -0.8096 1.4615 H 0 0 0 0 0 0 -2.5938 -2.8484 0.8740 H 0 0 0 0 0 0 -2.9561 -2.3143 -0.7631 H 0 0 0 0 0 0 -4.5745 -1.8296 1.6575 H 0 0 0 0 0 0 -4.9697 -1.5141 -0.0256 H 0 0 0 0 0 0 -3.6801 0.3027 2.0110 H 0 0 0 0 0 0 -5.7525 0.7331 1.2082 H 0 0 0 0 0 0 -3.7020 1.4494 -1.5600 H 0 0 0 0 0 0 -2.2356 0.6628 -2.0751 H 0 0 0 0 0 0 -3.6754 -0.2858 -1.7594 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 M END > ar_clustered_3D_MM.sdf > ZINC03814421 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_8_12_3_1 > 11_S_12_17_10_35 > 12_S_13_2_11_36 > 16_S_20_17_15_22 > 17_S_16_11_18_39 > 20_S_21_16_19_44 > 31.6215 > 0.000132303 > 1 $$$$ ZINC03814419 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.0422 -0.1227 2.1340 C 0 0 0 0 0 0 -2.2285 -0.3153 0.5954 C 0 0 2 0 0 0 -1.5577 -1.6525 0.1839 C 0 0 0 0 0 0 -0.0161 -1.6002 0.3311 C 0 0 0 0 0 0 0.6086 -0.4010 -0.4333 C 0 0 1 0 0 0 -0.0600 0.9327 -0.0041 C 0 0 2 0 0 0 -1.5790 0.8144 -0.2331 C 0 0 2 0 0 0 -2.4770 2.0297 0.0185 C 0 0 0 0 0 0 -3.8839 1.4344 0.2509 C 0 0 0 0 0 0 -3.7371 -0.1109 0.2213 C 0 0 1 0 0 0 -4.1304 -0.6423 -1.1042 C 0 0 0 0 0 0 -4.4814 -1.0887 -2.1852 C 0 0 0 0 0 0 -4.5904 -0.6805 1.1898 O 0 0 0 0 0 0 0.5921 2.0961 -0.7571 C 0 0 0 0 0 0 2.0737 2.2110 -0.3675 C 0 0 0 0 0 0 2.7943 0.8688 -0.3084 C 0 0 0 0 0 0 2.1387 -0.3189 -0.3603 C 0 0 0 0 0 0 2.8852 -1.6536 -0.3633 C 0 0 0 0 0 0 4.3989 -1.5435 -0.6205 C 0 0 0 0 0 0 4.9900 -0.3329 0.0841 C 0 0 0 0 0 0 5.9763 -0.4198 0.8105 O 0 0 0 0 0 0 4.3121 1.0020 -0.2051 C 0 0 0 0 0 0 -2.5092 -0.9393 2.6849 H 0 0 0 0 0 0 -1.0034 -0.1019 2.4523 H 0 0 0 0 0 0 -2.4978 0.7962 2.4997 H 0 0 0 0 0 0 -1.7771 -1.8942 -0.8555 H 0 0 0 0 0 0 -1.9666 -2.4729 0.7747 H 0 0 0 0 0 0 0.3813 -2.5421 -0.0459 H 0 0 0 0 0 0 0.2690 -1.5615 1.3821 H 0 0 0 0 0 0 0.3927 -0.5613 -1.4909 H 0 0 0 0 0 0 0.1282 1.1065 1.0549 H 0 0 0 0 0 0 -1.6978 0.5756 -1.2919 H 0 0 0 0 0 0 -2.4608 2.7239 -0.8220 H 0 0 0 0 0 0 -2.1479 2.5756 0.9034 H 0 0 0 0 0 0 -4.6036 1.8048 -0.4813 H 0 0 0 0 0 0 -4.2492 1.7679 1.2235 H 0 0 0 0 0 0 -4.7866 -1.4723 -3.1326 H 0 0 0 0 0 0 -5.0905 -1.3612 0.7665 H 0 0 0 0 0 0 0.4989 1.9392 -1.8326 H 0 0 0 0 0 0 0.0863 3.0363 -0.5357 H 0 0 0 0 0 0 2.1616 2.6802 0.6133 H 0 0 0 0 0 0 2.5829 2.8673 -1.0744 H 0 0 0 0 0 0 2.7193 -2.1439 0.5967 H 0 0 0 0 0 0 2.4526 -2.2981 -1.1287 H 0 0 0 0 0 0 4.5875 -1.4281 -1.6876 H 0 0 0 0 0 0 4.9146 -2.4486 -0.2993 H 0 0 0 0 0 0 4.7105 1.4170 -1.1304 H 0 0 0 0 0 0 4.5583 1.6941 0.6001 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 17 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 3 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 M END > ar_clustered_3D_MM.sdf > ZINC03814419 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_10_7_3_1 > 5_S_17_6_4_30 > 6_R_7_5_14_31 > 7_S_2_6_8_32 > 10_R_13_2_11_9 > 28.7881 > 9.50194e-05 > 1 $$$$ ZINC03814366 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.8737 0.8175 1.8831 C 0 0 0 0 0 0 -1.7905 0.3879 0.3980 C 0 0 2 0 0 0 -2.5993 1.4049 -0.4606 C 0 0 0 0 0 0 -4.1204 1.2392 -0.3577 C 0 0 0 0 0 0 -4.5136 -0.1904 -0.7040 C 0 0 0 0 0 0 -5.5423 -0.4005 -1.3411 O 0 0 0 0 0 0 -3.6392 -1.2663 -0.2266 C 0 0 0 0 0 0 -2.4237 -1.0148 0.3051 C 0 0 0 0 0 0 -1.5923 -2.1432 0.8930 C 0 0 0 0 0 0 -0.1902 -2.1810 0.2873 C 0 0 0 0 0 0 0.5422 -0.8349 0.4426 C 0 0 2 0 0 0 -0.3140 0.3268 -0.1539 C 0 0 2 0 0 0 0.4660 1.6869 -0.2361 C 0 0 2 0 0 0 1.8918 1.5437 -0.8292 C 0 0 0 0 0 0 2.7144 0.4090 -0.1799 C 0 0 1 0 0 0 1.8992 -0.8850 -0.2931 C 0 0 1 0 0 0 2.9049 -1.9958 0.0292 C 0 0 0 0 0 0 4.2391 -1.4659 -0.5370 C 0 0 0 0 0 0 3.9603 -0.0149 -0.9840 C 0 0 2 0 0 0 5.0704 0.8359 -0.7870 O 0 0 0 0 0 0 3.1329 0.7593 1.2787 C 0 0 0 0 0 0 0.5536 2.3505 1.0076 O 0 0 0 0 0 0 -1.6731 1.8790 2.0200 H 0 0 0 0 0 0 -2.8677 0.6397 2.2941 H 0 0 0 0 0 0 -1.1652 0.2757 2.5082 H 0 0 0 0 0 0 -2.3298 1.2996 -1.5127 H 0 0 0 0 0 0 -2.3331 2.4275 -0.1911 H 0 0 0 0 0 0 -4.6281 1.9272 -1.0337 H 0 0 0 0 0 0 -4.4654 1.4629 0.6514 H 0 0 0 0 0 0 -4.0309 -2.2711 -0.2692 H 0 0 0 0 0 0 -2.0863 -3.1030 0.7365 H 0 0 0 0 0 0 -1.5263 -2.0081 1.9730 H 0 0 0 0 0 0 -0.2642 -2.4464 -0.7682 H 0 0 0 0 0 0 0.3825 -2.9767 0.7648 H 0 0 0 0 0 0 0.7063 -0.6546 1.5041 H 0 0 0 0 0 0 -0.4352 0.0431 -1.2010 H 0 0 0 0 0 0 -0.0805 2.3637 -0.8935 H 0 0 0 0 0 0 2.4391 2.4854 -0.7746 H 0 0 0 0 0 0 1.7885 1.3350 -1.8948 H 0 0 0 0 0 0 1.6561 -1.0250 -1.3494 H 0 0 0 0 0 0 2.6201 -2.9493 -0.4164 H 0 0 0 0 0 0 2.9795 -2.1440 1.1073 H 0 0 0 0 0 0 5.0045 -1.5043 0.2395 H 0 0 0 0 0 0 4.5925 -2.0720 -1.3719 H 0 0 0 0 0 0 3.7240 -0.0191 -2.0501 H 0 0 0 0 0 0 5.7997 0.5091 -1.2911 H 0 0 0 0 0 0 3.8158 0.0261 1.7052 H 0 0 0 0 0 0 3.6499 1.7183 1.3112 H 0 0 0 0 0 0 2.2914 0.8274 1.9640 H 0 0 0 0 0 0 1.1561 3.0741 0.9257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 M END > ar_clustered_3D_MM.sdf > ZINC03814366 > 3 > CORINA 3.44 0027 09.01.2008 > 0.99 > 2_R_8_12_3_1 > 11_S_12_16_10_35 > 12_S_13_2_11_36 > 13_S_22_12_14_37 > 15_S_19_16_14_21 > 16_S_15_11_17_40 > 19_S_20_15_18_45 > 41.3696 > 8.30152e-05 > 1 $$$$ ZINC03814415 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.3957 0.0154 -2.0758 C 0 0 0 0 0 0 -2.3080 0.2872 -0.5409 C 0 0 2 0 0 0 -1.5776 1.6344 -0.3138 C 0 0 0 0 0 0 -0.0970 1.5681 -0.7559 C 0 0 0 0 0 0 0.6851 0.3937 -0.1048 C 0 0 1 0 0 0 -0.0627 -0.9585 -0.2805 C 0 0 2 0 0 0 -1.5162 -0.8010 0.2113 C 0 0 2 0 0 0 -2.4459 -2.0198 0.1986 C 0 0 0 0 0 0 -3.8729 -1.4284 0.1843 C 0 0 0 0 0 0 -3.7253 0.1141 0.1061 C 0 0 1 0 0 0 -3.8779 0.7156 1.4511 C 0 0 0 0 0 0 -4.0316 1.2192 2.5529 C 0 0 0 0 0 0 -4.7374 0.6399 -0.7245 O 0 0 0 0 0 0 0.6834 -2.0688 0.4759 C 0 0 0 0 0 0 2.1098 -2.2223 -0.0585 C 0 0 0 0 0 0 2.8808 -0.9140 -0.0003 C 0 0 0 0 0 0 4.1277 -0.8709 0.5148 C 0 0 0 0 0 0 4.9368 0.3517 0.4718 C 0 0 0 0 0 0 5.9885 0.4789 1.0931 O 0 0 0 0 0 0 4.4476 1.4834 -0.4239 C 0 0 0 0 0 0 2.9236 1.6235 -0.3242 C 0 0 0 0 0 0 2.1573 0.3036 -0.5995 C 0 0 2 0 0 0 -1.4279 -0.0462 -2.5663 H 0 0 0 0 0 0 -2.9195 -0.9109 -2.3069 H 0 0 0 0 0 0 -2.9419 0.8136 -2.5788 H 0 0 0 0 0 0 -1.5914 1.9139 0.7393 H 0 0 0 0 0 0 -2.0955 2.4345 -0.8439 H 0 0 0 0 0 0 0.3669 2.5184 -0.4934 H 0 0 0 0 0 0 -0.0284 1.5028 -1.8413 H 0 0 0 0 0 0 0.7193 0.5989 0.9669 H 0 0 0 0 0 0 -0.0672 -1.2337 -1.3347 H 0 0 0 0 0 0 -1.4384 -0.5001 1.2581 H 0 0 0 0 0 0 -2.2797 -2.6619 1.0638 H 0 0 0 0 0 0 -2.2798 -2.6217 -0.6955 H 0 0 0 0 0 0 -4.4531 -1.7551 1.0490 H 0 0 0 0 0 0 -4.4014 -1.8093 -0.6910 H 0 0 0 0 0 0 -4.1622 1.6531 3.5185 H 0 0 0 0 0 0 -5.1627 1.3381 -0.2509 H 0 0 0 0 0 0 0.7084 -1.8472 1.5439 H 0 0 0 0 0 0 0.1587 -3.0186 0.3689 H 0 0 0 0 0 0 2.6335 -3.0011 0.4976 H 0 0 0 0 0 0 2.0778 -2.5524 -1.0977 H 0 0 0 0 0 0 4.5920 -1.7537 0.9273 H 0 0 0 0 0 0 4.7447 1.2659 -1.4496 H 0 0 0 0 0 0 4.9389 2.4124 -0.1338 H 0 0 0 0 0 0 2.5968 2.3991 -1.0167 H 0 0 0 0 0 0 2.6794 1.9866 0.6756 H 0 0 0 0 0 0 2.1446 0.1369 -1.6780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 22 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 3 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 M END > ar_clustered_3D_MM.sdf > ZINC03814415 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_10_7_3_1 > 5_S_22_6_4_30 > 6_R_7_5_14_31 > 7_S_2_6_8_32 > 10_R_13_2_11_9 > 22_R_16_5_21_48 > 28.5162 > 0.000126404 > 1 $$$$ ZINC03814394 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.8284 2.0986 -2.0946 C 0 0 0 0 0 0 -2.3169 0.6858 -1.7391 C 0 0 0 0 0 0 -2.2247 0.3243 -0.2059 C 0 0 2 0 0 0 -1.4900 1.4490 0.5661 C 0 0 0 0 0 0 -0.0303 1.6068 0.0620 C 0 0 0 0 0 0 0.8017 0.2908 0.1287 C 0 0 1 0 0 0 0.0616 -0.9107 -0.5293 C 0 0 2 0 0 0 -1.3667 -0.9500 0.0476 C 0 0 2 0 0 0 -2.3137 -2.0700 -0.2784 C 0 0 0 0 0 0 -3.5682 -1.6554 -0.0810 C 0 0 0 0 0 0 -3.6360 -0.1892 0.3081 C 0 0 1 0 0 0 -3.8546 -0.0836 1.7660 C 0 0 0 0 0 0 -4.0625 0.0150 2.9653 C 0 0 0 0 0 0 -4.7316 0.4112 -0.3420 O 0 0 0 0 0 0 0.8494 -2.2034 -0.2642 C 0 0 0 0 0 0 2.2535 -2.1070 -0.8703 C 0 0 0 0 0 0 3.0117 -0.8871 -0.3703 C 0 0 0 0 0 0 4.2864 -0.9978 0.0596 C 0 0 0 0 0 0 5.0788 0.1787 0.4334 C 0 0 0 0 0 0 6.1655 0.0993 0.9999 O 0 0 0 0 0 0 4.5239 1.5464 0.0537 C 0 0 0 0 0 0 3.0072 1.5883 0.2769 C 0 0 0 0 0 0 2.2420 0.4436 -0.4359 C 0 0 2 0 0 0 -2.9492 2.1954 -3.1734 H 0 0 0 0 0 0 -3.7931 2.3231 -1.6436 H 0 0 0 0 0 0 -2.1297 2.8736 -1.7825 H 0 0 0 0 0 0 -1.3539 0.6066 -2.2316 H 0 0 0 0 0 0 -2.9426 -0.0466 -2.2505 H 0 0 0 0 0 0 -1.4545 1.2251 1.6322 H 0 0 0 0 0 0 -2.0315 2.3912 0.4869 H 0 0 0 0 0 0 0.4440 2.3787 0.6672 H 0 0 0 0 0 0 -0.0228 1.9911 -0.9575 H 0 0 0 0 0 0 0.9030 0.0541 1.1897 H 0 0 0 0 0 0 0.0323 -0.7872 -1.6095 H 0 0 0 0 0 0 -1.2281 -1.0645 1.1253 H 0 0 0 0 0 0 -2.0047 -3.0637 -0.5645 H 0 0 0 0 0 0 -4.4536 -2.2592 -0.2144 H 0 0 0 0 0 0 -4.2376 0.0963 4.0143 H 0 0 0 0 0 0 -5.2894 0.7835 0.3232 H 0 0 0 0 0 0 0.3341 -3.0600 -0.6986 H 0 0 0 0 0 0 0.9182 -2.3929 0.8080 H 0 0 0 0 0 0 2.1782 -2.0368 -1.9563 H 0 0 0 0 0 0 2.8131 -3.0191 -0.6581 H 0 0 0 0 0 0 4.7837 -1.9553 0.0903 H 0 0 0 0 0 0 4.7613 1.7379 -0.9925 H 0 0 0 0 0 0 5.0210 2.3153 0.6454 H 0 0 0 0 0 0 2.6295 2.5555 -0.0547 H 0 0 0 0 0 0 2.8193 1.5408 1.3510 H 0 0 0 0 0 0 2.1681 0.6929 -1.4958 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 8 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 23 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 3 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 M END > ar_clustered_3D_MM.sdf > ZINC03814394 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_11_8_4_2 > 6_S_23_7_5_33 > 7_R_8_6_15_34 > 8_S_3_7_9_35 > 11_R_14_3_12_10 > 23_R_17_6_22_49 > 39.1092 > 9.87903e-05 > 1 $$$$ ZINC03814395 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.8651 1.6980 -2.4337 C 0 0 0 0 0 0 -2.3715 0.3588 -1.8463 C 0 0 0 0 0 0 -2.2215 0.2694 -0.2790 C 0 0 2 0 0 0 -1.4813 1.5213 0.2650 C 0 0 0 0 0 0 -0.0331 1.6026 -0.2702 C 0 0 0 0 0 0 0.8031 0.3415 0.0756 C 0 0 1 0 0 0 0.0812 -0.9572 -0.3786 C 0 0 2 0 0 0 -1.3692 -0.9511 0.1553 C 0 0 2 0 0 0 -2.2638 -2.1626 -0.1192 C 0 0 0 0 0 0 -3.6973 -1.6441 0.1129 C 0 0 0 0 0 0 -3.5917 -0.1213 0.3956 C 0 0 1 0 0 0 -3.6653 0.1385 1.8524 C 0 0 0 0 0 0 -3.7554 0.3602 3.0499 C 0 0 0 0 0 0 -4.6944 0.5187 -0.2030 O 0 0 0 0 0 0 0.8716 -2.1825 0.1078 C 0 0 0 0 0 0 2.2870 -2.1784 -0.4774 C 0 0 0 0 0 0 3.0292 -0.8894 -0.1640 C 0 0 0 0 0 0 4.2913 -0.9196 0.3136 C 0 0 0 0 0 0 5.0702 0.3076 0.5099 C 0 0 0 0 0 0 6.1391 0.3309 1.1141 O 0 0 0 0 0 0 4.5249 1.5892 -0.1087 C 0 0 0 0 0 0 3.0022 1.6591 0.0610 C 0 0 0 0 0 0 2.2583 0.4060 -0.4694 C 0 0 2 0 0 0 -3.0106 1.6062 -3.5099 H 0 0 0 0 0 0 -3.8159 2.0160 -2.0101 H 0 0 0 0 0 0 -2.1461 2.5014 -2.2789 H 0 0 0 0 0 0 -1.4283 0.1551 -2.3434 H 0 0 0 0 0 0 -3.0391 -0.4253 -2.2018 H 0 0 0 0 0 0 -2.0335 2.4304 0.0287 H 0 0 0 0 0 0 -1.4210 1.4981 1.3526 H 0 0 0 0 0 0 -0.0331 1.7609 -1.3484 H 0 0 0 0 0 0 0.4280 2.4910 0.1598 H 0 0 0 0 0 0 0.8711 0.3034 1.1645 H 0 0 0 0 0 0 0.0741 -1.0042 -1.4659 H 0 0 0 0 0 0 -1.2596 -0.9147 1.2410 H 0 0 0 0 0 0 -2.1471 -2.5006 -1.1495 H 0 0 0 0 0 0 -2.0237 -3.0015 0.5344 H 0 0 0 0 0 0 -4.1961 -2.1888 0.9165 H 0 0 0 0 0 0 -4.2874 -1.8328 -0.7854 H 0 0 0 0 0 0 -3.8318 0.5468 4.0973 H 0 0 0 0 0 0 -5.0516 1.1232 0.4289 H 0 0 0 0 0 0 0.3670 -3.1020 -0.1900 H 0 0 0 0 0 0 0.9194 -2.1940 1.1977 H 0 0 0 0 0 0 2.2347 -2.2848 -1.5618 H 0 0 0 0 0 0 2.8442 -3.0408 -0.1088 H 0 0 0 0 0 0 4.7894 -1.8557 0.5155 H 0 0 0 0 0 0 4.7924 1.6043 -1.1651 H 0 0 0 0 0 0 5.0038 2.4492 0.3597 H 0 0 0 0 0 0 2.6345 2.5543 -0.4403 H 0 0 0 0 0 0 2.7832 1.7931 1.1217 H 0 0 0 0 0 0 2.2124 0.4737 -1.5577 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 8 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 23 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 3 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 M END > ar_clustered_3D_MM.sdf > ZINC03814395 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_11_8_4_2 > 6_S_23_7_5_33 > 7_R_8_6_15_34 > 8_S_3_7_9_35 > 11_R_14_3_12_10 > 23_R_17_6_22_51 > 38.4143 > 0.000102945 > 1 $$$$ ZINC03814370 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.3268 -3.7307 -1.7978 C 0 0 0 0 0 0 0.0511 -2.5265 -0.8477 C 0 0 1 0 0 0 -0.2727 -1.3339 -1.7970 C 0 0 0 0 0 0 -1.2300 -0.2636 -1.2524 C 0 0 0 0 0 0 -2.5279 -0.9094 -0.7182 C 0 0 1 0 0 0 -2.1731 -1.8281 0.4732 C 0 0 1 0 0 0 -1.1517 -2.9369 0.0573 C 0 0 2 0 0 0 -0.4872 -3.6688 1.2306 C 0 0 0 0 0 0 0.8170 -2.9110 1.4957 C 0 0 0 0 0 0 1.2684 -2.3132 0.1430 C 0 0 2 0 0 0 1.7000 -0.8565 0.3012 C 0 0 0 0 0 0 2.8516 -0.3177 -0.1322 C 0 0 0 0 0 0 3.2389 1.7731 0.2217 I 0 0 0 0 0 0 2.3969 -3.0725 -0.2644 O 0 0 0 0 0 0 -1.8289 -0.9903 1.7302 C 0 0 0 0 0 0 -2.9593 -0.0300 2.1123 C 0 0 0 0 0 0 -3.4129 0.8369 0.9509 C 0 0 0 0 0 0 -3.6528 2.1550 1.1124 C 0 0 0 0 0 0 -4.2898 2.9481 0.0542 C 0 0 0 0 0 0 -4.3246 4.1756 0.0661 O 0 0 0 0 0 0 -4.9752 2.1810 -1.0737 C 0 0 0 0 0 0 -4.0927 1.0105 -1.5239 C 0 0 0 0 0 0 -3.6766 0.0786 -0.3541 C 0 0 1 0 0 0 1.1519 -3.5171 -2.4787 H 0 0 0 0 0 0 0.5863 -4.6381 -1.2525 H 0 0 0 0 0 0 -0.5381 -3.9718 -2.4160 H 0 0 0 0 0 0 -0.7496 -1.7176 -2.6999 H 0 0 0 0 0 0 0.6475 -0.8731 -2.1578 H 0 0 0 0 0 0 -1.4315 0.4086 -2.0825 H 0 0 0 0 0 0 -0.7517 0.3535 -0.4951 H 0 0 0 0 0 0 -2.9172 -1.5439 -1.5166 H 0 0 0 0 0 0 -3.0855 -2.3669 0.7355 H 0 0 0 0 0 0 -1.7588 -3.6645 -0.4844 H 0 0 0 0 0 0 -1.1235 -3.7575 2.1107 H 0 0 0 0 0 0 -0.2441 -4.6876 0.9267 H 0 0 0 0 0 0 0.6312 -2.1190 2.2206 H 0 0 0 0 0 0 1.5603 -3.5619 1.9580 H 0 0 0 0 0 0 1.0173 -0.2025 0.8143 H 0 0 0 0 0 0 3.6191 -0.8623 -0.6631 H 0 0 0 0 0 0 2.9295 -3.2542 0.4940 H 0 0 0 0 0 0 -1.6465 -1.6346 2.5887 H 0 0 0 0 0 0 -0.9222 -0.4141 1.5868 H 0 0 0 0 0 0 -3.8207 -0.6061 2.4528 H 0 0 0 0 0 0 -2.6521 0.5914 2.9547 H 0 0 0 0 0 0 -3.4668 2.6472 2.0549 H 0 0 0 0 0 0 -5.1718 2.8580 -1.9054 H 0 0 0 0 0 0 -5.9383 1.8194 -0.7139 H 0 0 0 0 0 0 -3.2267 1.4574 -2.0059 H 0 0 0 0 0 0 -4.6004 0.4332 -2.2970 H 0 0 0 0 0 0 -4.5517 -0.5340 -0.1297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 23 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 M END > ar_clustered_3D_MM.sdf > ZINC03814370 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_10_7_3_1 > 5_S_23_6_4_31 > 6_S_7_5_15_32 > 7_S_2_6_8_33 > 10_S_14_2_11_9 > 23_S_17_5_22_50 > 38.7401 > 9.9594e-05 > 1 $$$$ ZINC03814380 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.4041 4.0998 0.2525 C 0 0 0 0 0 0 3.0008 2.7327 -0.0059 C 0 0 0 0 0 0 2.4285 1.5733 0.3689 C 0 0 0 0 0 0 2.9877 0.1672 0.1458 C 0 0 1 0 0 0 3.0096 -0.6355 1.4668 C 0 0 0 0 0 0 2.4607 -2.0286 1.1451 C 0 0 0 0 0 0 1.4792 -1.8212 -0.0158 C 0 0 2 0 0 0 2.1601 -0.7132 -0.8782 C 0 0 1 0 0 0 1.1595 0.0608 -1.7880 C 0 0 0 0 0 0 -0.2532 0.2767 -1.2262 C 0 0 0 0 0 0 -0.8637 -1.0595 -0.7479 C 0 0 1 0 0 0 -0.0084 -1.6084 0.4168 C 0 0 2 0 0 0 -0.2541 -0.7935 1.7114 C 0 0 0 0 0 0 -1.7349 -0.7606 2.1021 C 0 0 0 0 0 0 -2.6341 -0.3147 0.9625 C 0 0 0 0 0 0 -3.6389 0.5630 1.1648 C 0 0 0 0 0 0 -4.6340 0.8342 0.1205 C 0 0 0 0 0 0 -5.4180 1.7780 0.1714 O 0 0 0 0 0 0 -4.7037 -0.1482 -1.0459 C 0 0 0 0 0 0 -3.2883 -0.5017 -1.5190 C 0 0 0 0 0 0 -2.3759 -1.0181 -0.3739 C 0 0 1 0 0 0 3.1187 -1.4421 -1.8672 C 0 0 0 0 0 0 4.3436 0.2828 -0.2553 O 0 0 0 0 0 0 3.0892 4.7035 0.8480 H 0 0 0 0 0 0 2.2261 4.6148 -0.6918 H 0 0 0 0 0 0 1.4560 4.0290 0.7867 H 0 0 0 0 0 0 3.9433 2.7269 -0.5348 H 0 0 0 0 0 0 1.4859 1.6300 0.8850 H 0 0 0 0 0 0 2.3747 -0.1613 2.2143 H 0 0 0 0 0 0 3.9994 -0.7005 1.9209 H 0 0 0 0 0 0 2.0238 -2.5321 2.0069 H 0 0 0 0 0 0 3.2854 -2.6584 0.8096 H 0 0 0 0 0 0 1.4557 -2.7447 -0.5968 H 0 0 0 0 0 0 1.0217 -0.4934 -2.7173 H 0 0 0 0 0 0 1.5917 1.0104 -2.1055 H 0 0 0 0 0 0 -0.8336 0.7145 -2.0341 H 0 0 0 0 0 0 -0.2577 1.0223 -0.4343 H 0 0 0 0 0 0 -0.7766 -1.7626 -1.5783 H 0 0 0 0 0 0 -0.3853 -2.6087 0.6380 H 0 0 0 0 0 0 0.2934 -1.2217 2.5494 H 0 0 0 0 0 0 0.0987 0.2265 1.6103 H 0 0 0 0 0 0 -2.0497 -1.7612 2.4014 H 0 0 0 0 0 0 -1.8767 -0.1197 2.9734 H 0 0 0 0 0 0 -3.7944 1.0248 2.1279 H 0 0 0 0 0 0 -5.2828 0.2927 -1.8575 H 0 0 0 0 0 0 -5.2328 -1.0423 -0.7169 H 0 0 0 0 0 0 -2.8892 0.4030 -1.9707 H 0 0 0 0 0 0 -3.3337 -1.2402 -2.3198 H 0 0 0 0 0 0 -2.6773 -2.0509 -0.1899 H 0 0 0 0 0 0 2.5877 -2.1405 -2.5142 H 0 0 0 0 0 0 3.6292 -0.7318 -2.5190 H 0 0 0 0 0 0 3.8889 -2.0148 -1.3504 H 0 0 0 0 0 0 4.8089 0.7576 0.4149 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 53 1 0 0 0 M END > ar_clustered_3D_MM.sdf > ZINC03814380 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_23_8_3_5 > 7_S_8_12_6_33 > 8_R_4_7_9_22 > 11_S_21_12_10_38 > 12_S_7_11_13_39 > 21_S_15_11_20_49 > 40.0786 > 0.000101545 > 1 $$$$ ZINC03814383 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.9095 -2.0914 0.9366 C 0 0 0 0 0 0 4.8681 -0.6420 0.4744 C 0 0 0 0 0 0 5.8314 -0.1527 -0.1120 O 0 0 0 0 0 0 3.5967 0.1716 0.7870 C 0 0 1 0 0 0 3.7274 1.7011 0.5623 C 0 0 0 0 0 0 2.3294 2.2006 0.1493 C 0 0 0 0 0 0 1.4257 0.9848 0.3664 C 0 0 2 0 0 0 2.3124 -0.2204 0.0072 C 0 0 2 0 0 0 1.5906 -1.4881 0.5108 C 0 0 0 0 0 0 0.1726 -1.6112 -0.0909 C 0 0 0 0 0 0 -0.7074 -0.3460 0.1308 C 0 0 1 0 0 0 0.0351 0.9540 -0.3007 C 0 0 1 0 0 0 -0.7988 2.1872 0.0811 C 0 0 0 0 0 0 -2.1862 2.1328 -0.5605 C 0 0 0 0 0 0 -2.9252 0.8543 -0.1958 C 0 0 0 0 0 0 -4.1744 0.9143 0.3134 C 0 0 0 0 0 0 -4.9564 -0.2925 0.6000 C 0 0 0 0 0 0 -6.0291 -0.2651 1.1971 O 0 0 0 0 0 0 -4.4104 -1.6213 0.0964 C 0 0 0 0 0 0 -2.8829 -1.6528 0.2324 C 0 0 0 0 0 0 -2.1582 -0.4592 -0.4573 C 0 0 2 0 0 0 -2.1401 -0.7106 -1.9835 C 0 0 0 0 0 0 2.6018 -0.3402 -1.5191 C 0 0 0 0 0 0 4.2453 -2.2447 1.7865 H 0 0 0 0 0 0 4.6020 -2.7499 0.1251 H 0 0 0 0 0 0 5.9229 -2.3591 1.2346 H 0 0 0 0 0 0 3.3979 0.0223 1.8487 H 0 0 0 0 0 0 4.0622 2.1871 1.4789 H 0 0 0 0 0 0 4.4515 1.9527 -0.2142 H 0 0 0 0 0 0 2.3254 2.5018 -0.8991 H 0 0 0 0 0 0 2.0113 3.0607 0.7395 H 0 0 0 0 0 0 1.2425 0.9492 1.4433 H 0 0 0 0 0 0 2.1656 -2.3819 0.2684 H 0 0 0 0 0 0 1.5125 -1.4638 1.5987 H 0 0 0 0 0 0 0.2549 -1.8339 -1.1531 H 0 0 0 0 0 0 -0.3026 -2.4843 0.3543 H 0 0 0 0 0 0 -0.8275 -0.2620 1.2128 H 0 0 0 0 0 0 0.1625 0.9671 -1.3817 H 0 0 0 0 0 0 -0.2935 3.0990 -0.2385 H 0 0 0 0 0 0 -0.8983 2.2528 1.1656 H 0 0 0 0 0 0 -2.0951 2.1883 -1.6456 H 0 0 0 0 0 0 -2.7643 3.0073 -0.2591 H 0 0 0 0 0 0 -4.6592 1.8630 0.4863 H 0 0 0 0 0 0 -4.8620 -2.4340 0.6654 H 0 0 0 0 0 0 -4.7095 -1.7503 -0.9433 H 0 0 0 0 0 0 -2.5176 -2.6035 -0.1559 H 0 0 0 0 0 0 -2.6476 -1.6617 1.2982 H 0 0 0 0 0 0 -1.7169 -1.6824 -2.2354 H 0 0 0 0 0 0 -3.1482 -0.6907 -2.3982 H 0 0 0 0 0 0 -1.5643 0.0412 -2.5215 H 0 0 0 0 0 0 3.1973 -1.2259 -1.7411 H 0 0 0 0 0 0 1.7002 -0.4216 -2.1224 H 0 0 0 0 0 0 3.1579 0.5150 -1.9034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 M END > ar_clustered_3D_MM.sdf > ZINC03814383 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_2_8_5_27 > 7_S_8_12_6_32 > 8_S_4_7_9_23 > 11_S_21_12_10_37 > 12_S_11_7_13_38 > 21_R_15_11_20_22 > 36.2132 > 0.000124278 > 1 $$$$ ZINC03814408 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -5.8785 -2.2500 0.2429 C 0 0 0 0 0 0 -4.4299 -1.7721 0.0472 C 0 0 0 0 0 0 -4.3061 -0.2514 -0.1304 C 0 0 0 0 0 0 -5.2761 0.4765 0.0828 O 0 0 0 0 0 0 -2.9495 0.3295 -0.6265 C 0 0 1 0 0 0 -2.9480 1.8937 -0.6354 C 0 0 0 0 0 0 -1.5362 2.3699 -0.2388 C 0 0 0 0 0 0 -0.7080 1.0885 -0.1533 C 0 0 2 0 0 0 -1.7140 0.0164 0.3048 C 0 0 2 0 0 0 -1.0132 -1.3528 0.1236 C 0 0 0 0 0 0 0.3213 -1.4277 0.8987 C 0 0 0 0 0 0 1.2891 -0.2781 0.5697 C 0 0 0 0 0 0 2.6133 -0.4484 0.2942 C 0 0 0 0 0 0 3.2791 -1.8235 0.1984 C 0 0 0 0 0 0 4.4131 -1.8519 -0.8397 C 0 0 0 0 0 0 5.3461 -0.6545 -0.6949 C 0 0 0 0 0 0 6.5386 -0.7822 -0.9585 O 0 0 0 0 0 0 4.7583 0.6224 -0.2679 C 0 0 0 0 0 0 3.4825 0.7267 0.1662 C 0 0 0 0 0 0 2.9594 2.0803 0.5986 C 0 0 0 0 0 0 1.5293 2.2438 0.1024 C 0 0 0 0 0 0 0.6228 1.1140 0.6319 C 0 0 1 0 0 0 -2.1037 0.2035 1.8080 C 0 0 0 0 0 0 -2.7744 -0.1515 -2.0944 C 0 0 0 0 0 0 -6.3216 -1.8118 1.1382 H 0 0 0 0 0 0 -6.5037 -1.9730 -0.6069 H 0 0 0 0 0 0 -5.9201 -3.3338 0.3483 H 0 0 0 0 0 0 -3.8401 -2.0713 0.9112 H 0 0 0 0 0 0 -3.9991 -2.2710 -0.8189 H 0 0 0 0 0 0 -3.2298 2.2882 -1.6124 H 0 0 0 0 0 0 -3.6610 2.3195 0.0722 H 0 0 0 0 0 0 -1.5641 2.8751 0.7274 H 0 0 0 0 0 0 -1.1244 3.0729 -0.9637 H 0 0 0 0 0 0 -0.4124 0.8547 -1.1763 H 0 0 0 0 0 0 -1.6614 -2.1686 0.4401 H 0 0 0 0 0 0 -0.7881 -1.5349 -0.9268 H 0 0 0 0 0 0 0.1327 -1.3954 1.9708 H 0 0 0 0 0 0 0.7452 -2.4131 0.7396 H 0 0 0 0 0 0 3.6574 -2.0993 1.1835 H 0 0 0 0 0 0 2.5838 -2.5992 -0.1080 H 0 0 0 0 0 0 4.9893 -2.7733 -0.7533 H 0 0 0 0 0 0 3.9975 -1.8282 -1.8470 H 0 0 0 0 0 0 5.3960 1.4918 -0.3224 H 0 0 0 0 0 0 3.5835 2.8836 0.2043 H 0 0 0 0 0 0 2.9988 2.1479 1.6867 H 0 0 0 0 0 0 1.5338 2.2408 -0.9889 H 0 0 0 0 0 0 1.1375 3.2156 0.4053 H 0 0 0 0 0 0 0.4343 1.3278 1.6829 H 0 0 0 0 0 0 -2.7297 -0.6109 2.1697 H 0 0 0 0 0 0 -1.2509 0.2359 2.4811 H 0 0 0 0 0 0 -2.6587 1.1254 1.9819 H 0 0 0 0 0 0 -3.6629 0.0786 -2.6851 H 0 0 0 0 0 0 -1.9425 0.3322 -2.6033 H 0 0 0 0 0 0 -2.6203 -1.2266 -2.1718 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 22 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 22 1 0 0 0 12 13 2 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 M END > ar_clustered_3D_MM.sdf > ZINC03814408 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 5_S_3_9_6_24 > 8_S_9_22_7_34 > 9_S_5_8_10_23 > 22_S_12_8_21_48 > 52.7307 > 6.86215e-05 > 1 $$$$ ZINC03814424 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -3.1874 3.1599 -0.0830 C 0 0 0 0 0 0 -2.3672 1.9098 -0.4580 C 0 0 1 0 0 0 -0.9616 1.9918 0.1492 C 0 0 0 0 0 0 -0.0765 0.8309 -0.3263 C 0 0 2 0 0 0 -0.7319 -0.5266 0.0595 C 0 0 2 0 0 0 0.2045 -1.7306 -0.2590 C 0 0 0 0 0 0 1.6337 -1.5641 0.3067 C 0 0 0 0 0 0 2.2769 -0.2296 -0.1418 C 0 0 1 0 0 0 1.3344 0.9084 0.2960 C 0 0 1 0 0 0 2.1649 2.1801 0.1060 C 0 0 0 0 0 0 3.6163 1.7428 0.3976 C 0 0 0 0 0 0 3.6013 0.1968 0.5823 C 0 0 2 0 0 0 4.8838 -0.5187 0.0849 C 0 0 0 0 0 0 5.7741 0.0807 -0.5148 O 0 0 0 0 0 0 5.0568 -1.9961 0.4185 C 0 0 0 0 0 0 3.4829 -0.0429 1.9776 O 0 0 0 0 0 0 2.4898 -0.2613 -1.6881 C 0 0 0 0 0 0 -2.1965 -0.6857 -0.4819 C 0 0 2 0 0 0 -3.0310 0.5672 -0.1171 C 0 0 0 0 0 0 -4.2586 0.4993 0.4518 C 0 0 0 0 0 0 -4.9438 -0.7732 0.6953 C 0 0 0 0 0 0 -5.9849 -0.8558 1.3415 O 0 0 0 0 0 0 -4.3421 -2.0268 0.0811 C 0 0 0 0 0 0 -2.8145 -1.9628 0.1617 C 0 0 0 0 0 0 -2.2227 -0.8588 -2.0197 C 0 0 0 0 0 0 -3.3542 3.2253 0.9929 H 0 0 0 0 0 0 -2.6690 4.0701 -0.3862 H 0 0 0 0 0 0 -4.1566 3.1690 -0.5828 H 0 0 0 0 0 0 -2.2604 1.9346 -1.5428 H 0 0 0 0 0 0 -1.0272 1.9921 1.2384 H 0 0 0 0 0 0 -0.5020 2.9399 -0.1317 H 0 0 0 0 0 0 0.0082 0.9096 -1.4083 H 0 0 0 0 0 0 -0.8140 -0.5051 1.1482 H 0 0 0 0 0 0 -0.2061 -2.6489 0.1584 H 0 0 0 0 0 0 0.2582 -1.8984 -1.3328 H 0 0 0 0 0 0 2.2509 -2.4096 0.0043 H 0 0 0 0 0 0 1.5762 -1.6093 1.3949 H 0 0 0 0 0 0 1.1817 0.8174 1.3740 H 0 0 0 0 0 0 2.0760 2.5489 -0.9164 H 0 0 0 0 0 0 1.8395 2.9784 0.7736 H 0 0 0 0 0 0 4.2444 2.0495 -0.4401 H 0 0 0 0 0 0 4.0113 2.2547 1.2756 H 0 0 0 0 0 0 4.8156 -2.6027 -0.4533 H 0 0 0 0 0 0 6.0881 -2.1957 0.7071 H 0 0 0 0 0 0 4.4037 -2.2923 1.2388 H 0 0 0 0 0 0 4.2464 0.3255 2.3960 H 0 0 0 0 0 0 2.9847 0.6364 -2.0582 H 0 0 0 0 0 0 3.1083 -1.1078 -1.9864 H 0 0 0 0 0 0 1.5645 -0.3560 -2.2514 H 0 0 0 0 0 0 -4.8173 1.3828 0.7136 H 0 0 0 0 0 0 -4.7175 -2.9028 0.6102 H 0 0 0 0 0 0 -4.6745 -2.1058 -0.9534 H 0 0 0 0 0 0 -2.4061 -2.8644 -0.2947 H 0 0 0 0 0 0 -2.5374 -2.0170 1.2162 H 0 0 0 0 0 0 -1.6978 -0.0593 -2.5401 H 0 0 0 0 0 0 -1.7677 -1.7972 -2.3348 H 0 0 0 0 0 0 -3.2452 -0.8633 -2.3980 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 M END > ar_clustered_3D_MM.sdf > ZINC03814424 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_19_3_1_29 > 4_R_9_5_3_32 > 5_S_18_4_6_33 > 8_S_12_9_7_17 > 9_S_8_4_10_38 > 12_R_16_13_8_11 > 18_R_19_5_24_25 > 44.3926 > 0.000132496 > 1 $$$$ ZINC03814426 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 6.9418 -0.8773 -1.4312 C 0 0 0 0 0 0 5.4321 -0.5877 -1.4342 C 0 0 0 0 0 0 4.8854 -0.1892 -0.0634 C 0 0 0 0 0 0 5.6035 -0.1075 0.9333 O 0 0 0 0 0 0 3.5678 0.0539 -0.1005 O 0 0 0 0 0 0 2.8715 0.4227 1.0860 C 0 0 1 0 0 0 2.7588 1.9660 1.1453 C 0 0 0 0 0 0 1.3441 2.3310 0.6502 C 0 0 0 0 0 0 0.7769 1.0095 0.1253 C 0 0 1 0 0 0 1.4048 -0.0612 1.0255 C 0 0 1 0 0 0 1.1626 -1.4351 0.3625 C 0 0 0 0 0 0 -0.3469 -1.7006 0.1772 C 0 0 0 0 0 0 -1.0986 -0.5591 -0.5747 C 0 0 2 0 0 0 -0.7500 0.8660 -0.0464 C 0 0 2 0 0 0 -1.2861 1.9593 -1.0060 C 0 0 0 0 0 0 -2.5365 1.5409 -1.7983 C 0 0 0 0 0 0 -3.3631 0.5441 -1.0130 C 0 0 0 0 0 0 -4.5854 0.8759 -0.5467 C 0 0 0 0 0 0 -5.3779 -0.0390 0.2834 C 0 0 0 0 0 0 -6.4827 0.2618 0.7274 O 0 0 0 0 0 0 -4.8047 -1.4189 0.5857 C 0 0 0 0 0 0 -3.2668 -1.4005 0.5794 C 0 0 0 0 0 0 -2.6516 -0.7874 -0.7104 C 0 0 2 0 0 0 -2.9037 -1.7516 -1.8909 C 0 0 0 0 0 0 0.8491 -0.0652 2.4763 C 0 0 0 0 0 0 7.2857 -1.1572 -2.4266 H 0 0 0 0 0 0 7.5108 -0.0018 -1.1158 H 0 0 0 0 0 0 7.1853 -1.6952 -0.7520 H 0 0 0 0 0 0 4.8868 -1.4671 -1.7763 H 0 0 0 0 0 0 5.2103 0.2156 -2.1366 H 0 0 0 0 0 0 3.3743 0.0210 1.9678 H 0 0 0 0 0 0 3.5327 2.4494 0.5479 H 0 0 0 0 0 0 2.8920 2.3132 2.1703 H 0 0 0 0 0 0 1.3669 3.1005 -0.1220 H 0 0 0 0 0 0 0.7377 2.7093 1.4739 H 0 0 0 0 0 0 1.2057 0.8806 -0.8716 H 0 0 0 0 0 0 1.6411 -1.4783 -0.6165 H 0 0 0 0 0 0 1.6180 -2.2290 0.9554 H 0 0 0 0 0 0 -0.7771 -1.8720 1.1612 H 0 0 0 0 0 0 -0.4758 -2.6392 -0.3618 H 0 0 0 0 0 0 -0.6841 -0.5775 -1.5846 H 0 0 0 0 0 0 -1.2371 1.0004 0.9196 H 0 0 0 0 0 0 -1.5054 2.8541 -0.4220 H 0 0 0 0 0 0 -0.5197 2.2571 -1.7229 H 0 0 0 0 0 0 -2.2412 1.0702 -2.7367 H 0 0 0 0 0 0 -3.1242 2.4187 -2.0701 H 0 0 0 0 0 0 -5.0153 1.8430 -0.7584 H 0 0 0 0 0 0 -5.1864 -2.1204 -0.1552 H 0 0 0 0 0 0 -5.1744 -1.7514 1.5557 H 0 0 0 0 0 0 -2.9177 -2.4226 0.7264 H 0 0 0 0 0 0 -2.9270 -0.8339 1.4481 H 0 0 0 0 0 0 -2.4636 -2.7323 -1.7099 H 0 0 0 0 0 0 -3.9676 -1.9021 -2.0741 H 0 0 0 0 0 0 -2.4774 -1.3717 -2.8198 H 0 0 0 0 0 0 -0.2247 -0.2338 2.5255 H 0 0 0 0 0 0 1.0363 0.8736 2.9966 H 0 0 0 0 0 0 1.3231 -0.8501 3.0663 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 M END > ar_clustered_3D_MM.sdf > ZINC03814426 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 6_S_5_10_7_31 > 9_R_10_14_8_36 > 10_R_6_9_11_25 > 13_R_23_14_12_41 > 14_S_9_13_15_42 > 23_R_17_13_22_24 > 34.0864 > 9.74665e-05 > 1 $$$$ ZINC03814371 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -3.6764 3.0803 0.6258 C 0 0 0 0 0 0 -2.9414 1.9083 -0.0542 C 0 0 1 0 0 0 -1.4484 1.9410 0.2936 C 0 0 0 0 0 0 -0.6676 0.8715 -0.4836 C 0 0 2 0 0 0 -1.2451 -0.5389 -0.1692 C 0 0 2 0 0 0 -0.3860 -1.6697 -0.8102 C 0 0 0 0 0 0 1.1222 -1.5504 -0.4929 C 0 0 0 0 0 0 1.6803 -0.1533 -0.8627 C 0 0 1 0 0 0 0.8331 0.8998 -0.1219 C 0 0 1 0 0 0 1.6167 2.2014 -0.3042 C 0 0 0 0 0 0 3.0942 1.7585 -0.3646 C 0 0 0 0 0 0 3.1185 0.1950 -0.3260 C 0 0 2 0 0 0 4.2602 -0.4520 -1.1699 C 0 0 0 0 0 0 4.7913 0.1402 -2.1091 O 0 0 0 0 0 0 4.7023 -1.8734 -0.8340 C 0 0 0 0 0 0 3.1635 -0.2540 1.0465 O 0 0 0 0 0 0 4.2287 -0.0972 1.8662 C 0 0 0 0 0 0 5.2954 0.4405 1.5807 O 0 0 0 0 0 0 3.9802 -0.6754 3.2492 C 0 0 0 0 0 0 1.6007 0.0181 -2.4153 C 0 0 0 0 0 0 -2.7842 -0.6570 -0.4534 C 0 0 2 0 0 0 -3.5346 0.5184 0.2206 C 0 0 0 0 0 0 -4.6369 0.3496 0.9900 C 0 0 0 0 0 0 -5.2678 -0.9589 1.1839 C 0 0 0 0 0 0 -6.1672 -1.1505 1.9978 O 0 0 0 0 0 0 -4.7952 -2.1058 0.3054 C 0 0 0 0 0 0 -3.2785 -2.0213 0.1140 C 0 0 0 0 0 0 -3.0904 -0.6261 -1.9702 C 0 0 0 0 0 0 -3.6437 3.0013 1.7132 H 0 0 0 0 0 0 -3.2205 4.0336 0.3565 H 0 0 0 0 0 0 -4.7207 3.1331 0.3158 H 0 0 0 0 0 0 -3.0348 2.0774 -1.1273 H 0 0 0 0 0 0 -1.3149 1.7989 1.3672 H 0 0 0 0 0 0 -1.0459 2.9276 0.0614 H 0 0 0 0 0 0 -0.7825 1.0933 -1.5427 H 0 0 0 0 0 0 -1.1286 -0.6625 0.9094 H 0 0 0 0 0 0 -0.7184 -2.6441 -0.4546 H 0 0 0 0 0 0 -0.5289 -1.6923 -1.8889 H 0 0 0 0 0 0 1.2564 -1.7504 0.5705 H 0 0 0 0 0 0 1.6725 -2.3321 -1.0170 H 0 0 0 0 0 0 0.8752 0.6773 0.9464 H 0 0 0 0 0 0 1.3313 2.6997 -1.2315 H 0 0 0 0 0 0 1.4353 2.8997 0.5135 H 0 0 0 0 0 0 3.5398 2.1461 -1.2814 H 0 0 0 0 0 0 3.6656 2.2051 0.4482 H 0 0 0 0 0 0 4.8874 -2.4325 -1.7506 H 0 0 0 0 0 0 5.6240 -1.8449 -0.2533 H 0 0 0 0 0 0 3.9405 -2.3947 -0.2561 H 0 0 0 0 0 0 3.1105 -0.2025 3.7044 H 0 0 0 0 0 0 3.8023 -1.7482 3.1833 H 0 0 0 0 0 0 4.8445 -0.5045 3.8909 H 0 0 0 0 0 0 0.5872 -0.0166 -2.8073 H 0 0 0 0 0 0 2.0270 0.9618 -2.7549 H 0 0 0 0 0 0 2.1449 -0.7731 -2.9315 H 0 0 0 0 0 0 -5.1362 1.1786 1.4641 H 0 0 0 0 0 0 -5.3124 -2.0516 -0.6520 H 0 0 0 0 0 0 -5.0712 -3.0526 0.7699 H 0 0 0 0 0 0 -2.9649 -2.8453 -0.5268 H 0 0 0 0 0 0 -2.8132 -2.2103 1.0832 H 0 0 0 0 0 0 -2.7032 -1.5046 -2.4855 H 0 0 0 0 0 0 -4.1648 -0.6031 -2.1545 H 0 0 0 0 0 0 -2.6675 0.2462 -2.4658 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 22 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 28 60 1 0 0 0 28 61 1 0 0 0 28 62 1 0 0 0 M END > ar_clustered_3D_MM.sdf > ZINC03814371 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_22_3_1_32 > 4_R_9_5_3_35 > 5_S_21_4_6_36 > 8_S_12_9_7_20 > 9_S_8_4_10_41 > 12_R_16_13_8_11 > 21_R_22_5_27_28 > 32.1141 > 8.30163e-05 > 1 $$$$ fmcs-1.0/sample_files/benzotriazole.sdf000644 000770 000024 00026056460 11754344114 020600 0ustar00dalkestaff000000 000000 SciTegic03261213292D 33 37 0 0 1 0 999 V2000 6.3188 -8.3977 0.0000 C 0 0 6.1133 -7.7706 0.0000 C 0 0 6.6640 -7.1562 0.0000 C 0 0 6.4073 -6.3722 0.0000 C 0 0 6.9570 -5.7565 0.0000 C 0 0 6.6990 -4.9723 0.0000 C 0 0 5.8911 -4.8055 0.0000 C 0 0 5.6316 -4.0223 0.0000 C 0 0 6.1802 -3.4060 0.0000 C 0 0 6.9880 -3.5730 0.0000 C 0 0 7.2475 -4.3561 0.0000 C 0 0 7.8938 -4.4896 0.0000 F 0 0 5.6000 -6.2025 0.0000 C 0 0 5.0493 -6.8169 0.0000 C 0 0 5.3060 -7.6008 0.0000 N 0 0 4.2413 -6.6483 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6260 -6.3114 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 3.6916 -7.2635 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 11 12 1 0 4 13 2 0 13 14 1 0 14 15 2 0 2 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 18 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 25 33 1 0 28 33 1 0 M END > 131488 > 1 $$$$ SciTegic03261213292D 33 37 0 0 1 0 999 V2000 6.3188 -8.3977 0.0000 C 0 0 6.1133 -7.7706 0.0000 C 0 0 6.6640 -7.1562 0.0000 C 0 0 6.4073 -6.3722 0.0000 C 0 0 6.9570 -5.7565 0.0000 C 0 0 6.6990 -4.9723 0.0000 C 0 0 7.2475 -4.3561 0.0000 C 0 0 6.9880 -3.5730 0.0000 C 0 0 6.1802 -3.4060 0.0000 C 0 0 5.9726 -2.7796 0.0000 F 0 0 5.6316 -4.0223 0.0000 C 0 0 5.8911 -4.8055 0.0000 C 0 0 5.6000 -6.2025 0.0000 C 0 0 5.0493 -6.8169 0.0000 C 0 0 5.3060 -7.6008 0.0000 N 0 0 4.2413 -6.6483 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6260 -6.3114 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 3.6916 -7.2635 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 6 12 1 0 4 13 2 0 13 14 1 0 14 15 2 0 2 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 18 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 25 33 1 0 28 33 1 0 M END > 131490 > 1 $$$$ SciTegic03261213292D 33 37 0 0 1 0 999 V2000 6.3188 -8.3977 0.0000 C 0 0 6.1133 -7.7706 0.0000 C 0 0 6.6640 -7.1562 0.0000 C 0 0 6.4073 -6.3722 0.0000 C 0 0 6.9570 -5.7565 0.0000 C 0 0 6.6990 -4.9723 0.0000 C 0 0 7.2475 -4.3561 0.0000 C 0 0 6.9880 -3.5730 0.0000 C 0 0 6.1802 -3.4060 0.0000 C 0 0 5.6316 -4.0223 0.0000 C 0 0 4.9854 -3.8887 0.0000 F 0 0 5.8911 -4.8055 0.0000 C 0 0 5.6000 -6.2025 0.0000 C 0 0 5.0493 -6.8169 0.0000 C 0 0 5.3060 -7.6008 0.0000 N 0 0 4.2413 -6.6483 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6260 -6.3114 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 3.6916 -7.2635 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 6 12 1 0 4 13 2 0 13 14 1 0 14 15 2 0 2 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 18 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 25 33 1 0 28 33 1 0 M END > 131492 > 1 $$$$ SciTegic03261213292D 31 34 0 0 0 0 999 V2000 3.7093 -12.3829 0.0000 F 0 0 3.0636 -12.2459 0.0000 C 0 0 2.5119 -12.8592 0.0000 C 0 0 1.7048 -12.6879 0.0000 C 0 0 1.4497 -11.9034 0.0000 C 0 0 2.0014 -11.2902 0.0000 C 0 0 2.8085 -11.4614 0.0000 C 0 0 3.3593 -10.8466 0.0000 C 0 0 3.1029 -10.0620 0.0000 C 0 0 3.6537 -9.4472 0.0000 N 0 0 3.3972 -8.6628 0.0000 C 0 0 2.7514 -8.5268 0.0000 O 0 0 3.9481 -8.0480 0.0000 C 0 0 3.6915 -7.2635 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.9834 -5.8646 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 2.6261 -6.3114 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3549 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 23 31 1 0 26 31 1 0 M END > 132008 > 1 $$$$ SciTegic03261213292D 30 33 0 0 1 0 999 V2000 2.4570 -9.9263 0.0000 C 0 0 3.1029 -10.0621 0.0000 C 0 0 3.6537 -9.4474 0.0000 N 0 0 3.3972 -8.6629 0.0000 C 0 0 2.7514 -8.5269 0.0000 O 0 0 3.9480 -8.0481 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6260 -6.3115 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.3593 -10.8467 0.0000 C 0 0 2.8097 -11.4620 0.0000 C 0 0 3.0676 -12.2456 0.0000 C 0 0 3.8751 -12.4140 0.0000 C 0 0 4.4249 -11.7989 0.0000 C 0 0 4.1670 -11.0153 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 12 1 0 10 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 2 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 25 30 1 0 M END > 132728 > 1 $$$$ SciTegic03261213292D 25 28 0 0 0 0 999 V2000 1.6908 -9.8907 0.0000 C 0 0 2.1323 -9.4001 0.0000 N 0 0 2.9393 -9.5714 0.0000 C 0 0 3.4911 -8.9581 0.0000 C 0 0 3.2360 -8.1737 0.0000 N 0 0 2.4290 -8.0024 0.0000 C 0 0 1.8771 -8.6155 0.0000 C 0 0 3.7869 -7.5589 0.0000 C 0 0 4.4328 -7.6948 0.0000 O 0 0 3.5316 -6.7775 0.0000 C 0 0 3.9033 -6.0410 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.7951 -6.4057 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 10 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 132878 > 1 $$$$ SciTegic03261213292D 25 28 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9033 -6.0410 0.0000 C 0 0 3.5315 -6.7775 0.0000 C 0 0 2.7951 -6.4057 0.0000 C 0 0 3.7869 -7.5589 0.0000 C 0 0 4.4328 -7.6948 0.0000 O 0 0 3.2360 -8.1736 0.0000 N 0 0 3.5430 -8.9436 0.0000 C 0 0 3.1415 -9.6642 0.0000 C 0 0 2.3276 -9.7996 0.0000 C 0 0 1.7144 -9.2478 0.0000 C 0 0 1.7634 -8.4243 0.0000 C 0 0 2.4380 -7.9493 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 13 16 1 0 15 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 19 25 1 0 M END > 132880 > 1 $$$$ SciTegic03261213292D 24 27 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9033 -6.0410 0.0000 C 0 0 3.5316 -6.7775 0.0000 C 0 0 2.7951 -6.4057 0.0000 C 0 0 3.7869 -7.5589 0.0000 C 0 0 4.4328 -7.6948 0.0000 O 0 0 3.2360 -8.1736 0.0000 N 0 0 3.4911 -8.9582 0.0000 C 0 0 2.9393 -9.5714 0.0000 C 0 0 2.1323 -9.4001 0.0000 C 0 0 1.8771 -8.6155 0.0000 C 0 0 2.4290 -8.0024 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 13 16 1 0 15 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 19 24 1 0 M END > 132884 > 1 $$$$ SciTegic03261213292D 23 25 0 0 1 0 999 V2000 0.8533 -9.5645 0.0000 C 0 0 1.0560 -8.9365 0.0000 C 0 0 1.8631 -8.7628 0.0000 C 0 0 2.1169 -7.9774 0.0000 N 0 0 2.9238 -7.8039 0.0000 C 0 0 3.3665 -8.2934 0.0000 O 0 0 3.1771 -7.0197 0.0000 C 0 0 3.9607 -6.7618 0.0000 C 0 0 3.9576 -5.9368 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6896 -6.3541 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 7 11 1 0 10 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 133436 > 1 $$$$ SciTegic03261213292D 29 32 0 0 1 0 999 V2000 0.0969 -11.9215 0.0000 Cl 0 0 0.2984 -11.2931 0.0000 C 0 0 -0.2559 -10.6821 0.0000 C 0 0 -0.0039 -9.8965 0.0000 C 0 0 0.8025 -9.7219 0.0000 C 0 0 1.0560 -8.9365 0.0000 C 0 0 1.8631 -8.7628 0.0000 C 0 0 2.1169 -7.9774 0.0000 N 0 0 2.9238 -7.8039 0.0000 C 0 0 3.3665 -8.2934 0.0000 O 0 0 3.1771 -7.0197 0.0000 C 0 0 3.9607 -6.7618 0.0000 C 0 0 3.9576 -5.9368 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6896 -6.3541 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.3567 -10.3329 0.0000 C 0 0 1.1047 -11.1186 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 11 15 1 0 14 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 5 28 1 0 28 29 2 0 2 29 1 0 M END > 133438 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9834 -5.8647 0.0000 C 0 0 4.2414 -6.6484 0.0000 C 0 0 3.6917 -7.2637 0.0000 O 0 0 2.8841 -7.0952 0.0000 C 0 0 2.6261 -6.3115 0.0000 C 0 0 2.3328 -7.7095 0.0000 C 0 0 2.5381 -8.3368 0.0000 O 0 0 1.5250 -7.5399 0.0000 N 0 0 0.9737 -8.1543 0.0000 C 0 0 0.1609 -8.0623 0.0000 C 0 0 -0.1717 -8.8172 0.0000 C 0 0 0.4434 -9.3669 0.0000 C 0 0 1.1563 -8.9517 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 17 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 22 26 1 0 M END > 133794 > 1 $$$$ SciTegic03261213292D 30 34 0 0 1 0 999 V2000 3.3562 -4.4142 0.0000 O 0 0 2.9164 -4.9079 0.0000 C 0 0 2.1066 -4.7400 0.0000 C 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8515 -2.6404 0.0000 N 0 0 1.0677 -2.8907 0.0000 C 0 0 0.3548 -2.4679 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 3.1763 -5.6930 0.0000 N 0 0 3.9853 -5.8621 0.0000 C 0 0 4.2435 -6.6473 0.0000 C 0 0 3.6926 -7.2634 0.0000 O 0 0 2.8835 -7.0944 0.0000 C 0 0 2.6253 -6.3092 0.0000 C 0 0 2.3310 -7.7098 0.0000 C 0 0 2.5365 -8.3383 0.0000 O 0 0 1.5218 -7.5396 0.0000 N 0 0 0.9696 -8.1526 0.0000 C 0 0 0.1552 -7.9744 0.0000 C 0 0 -0.0995 -7.1897 0.0000 C 0 0 -0.9064 -7.0182 0.0000 C 0 0 -1.1611 -6.2335 0.0000 C 0 0 -0.6090 -5.6205 0.0000 C 0 0 0.1979 -5.7920 0.0000 C 0 0 0.4526 -6.5767 0.0000 C 0 0 1.2596 -6.7482 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 17 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 29 30 1 0 21 30 1 0 M END > 133796 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9576 -5.9368 0.0000 C 0 0 3.9607 -6.7618 0.0000 C 0 0 3.1771 -7.0197 0.0000 C 0 0 2.6896 -6.3541 0.0000 C 0 0 2.9238 -7.8039 0.0000 C 0 0 3.3665 -8.2934 0.0000 O 0 0 2.1169 -7.9774 0.0000 N 0 0 1.8632 -8.7628 0.0000 C 0 0 1.0831 -9.0094 0.0000 C 0 0 1.0862 -9.8344 0.0000 C 0 0 1.8719 -10.0863 0.0000 C 0 0 2.3542 -9.4171 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 13 17 1 0 16 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 21 25 1 0 M END > 133798 > 1 $$$$ SciTegic03261213292D 29 32 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6260 -6.3115 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 4.5346 -5.2503 0.0000 C 0 0 5.3424 -5.4200 0.0000 C 0 0 5.8937 -4.8057 0.0000 N 0 0 6.7014 -4.9753 0.0000 C 0 0 6.9067 -5.6026 0.0000 O 0 0 7.2527 -4.3610 0.0000 C 0 0 8.0603 -4.5293 0.0000 C 0 0 8.6100 -3.9143 0.0000 C 0 0 8.3521 -3.1306 0.0000 C 0 0 7.5445 -2.9621 0.0000 C 0 0 6.9948 -3.5773 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 M END > 135456 > 1 $$$$ SciTegic03261213292D 26 28 0 0 1 0 999 V2000 8.4975 -4.0390 0.0000 C 0 0 8.0570 -4.5300 0.0000 O 0 0 7.2496 -4.3605 0.0000 C 0 0 6.6986 -4.9745 0.0000 C 0 0 6.9037 -5.6014 0.0000 O 0 0 5.8912 -4.8049 0.0000 N 0 0 5.3403 -5.4189 0.0000 C 0 0 4.5328 -5.2493 0.0000 C 0 0 3.9819 -5.8634 0.0000 C 0 0 4.2397 -6.6467 0.0000 C 0 0 3.6902 -7.2616 0.0000 C 0 0 2.8831 -7.0932 0.0000 C 0 0 2.6252 -6.3100 0.0000 C 0 0 3.1746 -5.6950 0.0000 N 0 0 2.9151 -4.9119 0.0000 C 0 0 3.3538 -4.4193 0.0000 O 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 135458 > 1 $$$$ SciTegic03261213292D 28 31 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6260 -6.3115 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2414 -6.6484 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 4.5346 -5.2503 0.0000 C 0 0 5.3424 -5.4200 0.0000 C 0 0 5.8937 -4.8057 0.0000 N 0 0 6.7014 -4.9753 0.0000 C 0 0 6.9067 -5.6027 0.0000 O 0 0 7.2528 -4.3610 0.0000 C 0 0 8.0654 -4.4530 0.0000 C 0 0 8.3982 -3.6981 0.0000 C 0 0 7.7830 -3.1484 0.0000 C 0 0 7.0702 -3.5636 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 24 28 1 0 M END > 135460 > 1 $$$$ SciTegic03261213292D 25 27 0 0 1 0 999 V2000 6.9066 -5.6025 0.0000 C 0 0 6.7013 -4.9752 0.0000 S 0 0 7.1421 -4.4841 0.0000 O 0 0 7.3471 -5.1113 0.0000 O 0 0 5.8935 -4.8056 0.0000 N 0 0 5.3424 -5.4199 0.0000 C 0 0 4.5345 -5.2502 0.0000 C 0 0 3.9834 -5.8646 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.6915 -7.2635 0.0000 C 0 0 2.8840 -7.0950 0.0000 C 0 0 2.6261 -6.3114 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3549 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 135462 > 1 $$$$ SciTegic03261213292D 32 36 0 0 0 0 999 V2000 6.4038 -8.2274 0.0000 N 0 0 6.4199 -8.8869 0.0000 C 0 0 6.9992 -9.2025 0.0000 O 0 0 5.7168 -9.3159 0.0000 C 0 0 5.6562 -10.1235 0.0000 S 0 0 4.8610 -10.3273 0.0000 C 0 0 4.4825 -11.0624 0.0000 C 0 0 3.6475 -11.0901 0.0000 C 0 0 3.2102 -10.3943 0.0000 C 0 0 3.5971 -9.6540 0.0000 C 0 0 4.4237 -9.6316 0.0000 C 0 0 4.9521 -9.0034 0.0000 C 0 0 4.7547 -8.2024 0.0000 C 0 0 5.3028 -7.5901 0.0000 C 0 0 5.0452 -6.8067 0.0000 C 0 0 4.2380 -6.6381 0.0000 C 0 0 3.9787 -5.8549 0.0000 C 0 0 3.1709 -5.6873 0.0000 N 0 0 2.9116 -4.9041 0.0000 C 0 0 3.3504 -4.4115 0.0000 O 0 0 2.1038 -4.7365 0.0000 C 0 0 1.8444 -3.9533 0.0000 N 0 0 2.3298 -3.2939 0.0000 N 0 0 1.8493 -2.6419 0.0000 N 0 0 1.0673 -2.8917 0.0000 C 0 0 0.3561 -2.4700 0.0000 C 0 0 -0.3659 -2.8902 0.0000 C 0 0 -0.3668 -3.7120 0.0000 C 0 0 0.3544 -4.1338 0.0000 C 0 0 1.0664 -3.7135 0.0000 C 0 0 3.6884 -7.2528 0.0000 C 0 0 3.9460 -8.0362 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 11 12 1 0 4 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 22 30 1 0 25 30 1 0 16 31 1 0 31 32 1 0 13 32 1 0 M END > 146306 > 1 $$$$ SciTegic03261213292D 31 34 0 0 1 0 999 V2000 4.1824 -11.0707 0.0000 C 0 0 3.5730 -11.3241 0.0000 O 0 0 2.9170 -10.8231 0.0000 C 0 0 2.1548 -11.1389 0.0000 C 0 0 1.5003 -10.6367 0.0000 C 0 0 1.6079 -9.8188 0.0000 C 0 0 2.3701 -9.5029 0.0000 C 0 0 3.0246 -10.0051 0.0000 C 0 0 2.4794 -8.6848 0.0000 C 0 0 1.9564 -8.2821 0.0000 O 0 0 3.2424 -8.3699 0.0000 N 0 0 3.7654 -8.7725 0.0000 C 0 0 3.3518 -7.5506 0.0000 C 0 0 4.1355 -7.2927 0.0000 C 0 0 4.4225 -6.5191 0.0000 C 0 0 3.9965 -5.8125 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.5845 -6.2774 0.0000 C 0 0 2.6617 -7.0987 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 13 19 1 0 17 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 23 31 1 0 26 31 1 0 M END > 147792 > 1 $$$$ SciTegic03261213292D 31 35 0 0 1 0 999 V2000 3.3551 -4.4199 0.0000 O 0 0 2.9162 -4.9128 0.0000 C 0 0 2.1079 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3301 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3547 -2.4687 0.0000 C 0 0 -0.3674 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.1759 -5.6963 0.0000 N 0 0 3.9842 -5.8637 0.0000 C 0 0 4.5837 -5.3054 0.0000 C 0 0 5.2870 -5.7076 0.0000 C 0 0 5.1289 -6.5137 0.0000 C 0 0 5.6301 -7.1719 0.0000 C 0 0 5.2957 -7.9379 0.0000 C 0 0 4.4790 -8.0335 0.0000 C 0 0 3.9767 -7.3654 0.0000 C 0 0 4.3123 -6.6093 0.0000 C 0 0 4.1573 -8.7938 0.0000 S 0 0 3.5023 -8.8747 0.0000 O 0 0 3.8998 -9.4014 0.0000 O 0 0 4.6545 -9.4527 0.0000 N 0 0 4.3328 -10.2129 0.0000 C 0 0 4.7617 -10.9094 0.0000 C 0 0 4.2199 -11.5316 0.0000 C 0 0 3.4608 -11.2086 0.0000 C 0 0 3.5334 -10.3867 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 20 23 1 0 23 24 2 0 23 25 2 0 23 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 27 31 1 0 M END > 148448 > 1 $$$$ SciTegic03261213292D 31 35 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9841 -5.8636 0.0000 C 0 0 4.5836 -5.3054 0.0000 C 0 0 5.2869 -5.7076 0.0000 C 0 0 5.1288 -6.5136 0.0000 C 0 0 5.6299 -7.1718 0.0000 C 0 0 5.2956 -7.9378 0.0000 C 0 0 4.4788 -8.0334 0.0000 C 0 0 3.9767 -7.3653 0.0000 C 0 0 4.3122 -6.6092 0.0000 C 0 0 4.1572 -8.7936 0.0000 S 0 0 3.5021 -8.8745 0.0000 O 0 0 3.7595 -8.2669 0.0000 O 0 0 4.6543 -9.4526 0.0000 N 0 0 4.3323 -10.2121 0.0000 C 0 0 4.8292 -10.8707 0.0000 C 0 0 5.6480 -10.7698 0.0000 O 0 0 5.9699 -10.0102 0.0000 C 0 0 5.4730 -9.3516 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 20 23 1 0 23 24 2 0 23 25 2 0 23 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 26 31 1 0 M END > 148450 > 1 $$$$ SciTegic03261213292D 23 25 0 0 1 0 999 V2000 1.1868 -5.9905 0.0000 C 0 0 1.8329 -6.1253 0.0000 N 0 0 2.0913 -6.9093 0.0000 C 0 0 1.6516 -7.4015 0.0000 O 0 0 2.8841 -7.0952 0.0000 C 0 0 3.1057 -7.7168 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2414 -6.6484 0.0000 C 0 0 3.9834 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6260 -6.3115 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 5 11 1 0 10 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 149320 > 1 $$$$ SciTegic03261213292D 27 30 0 0 1 0 999 V2000 3.1057 -7.7168 0.0000 C 0 0 2.8841 -7.0952 0.0000 C 0 0 3.6917 -7.2637 0.0000 C 0 0 4.2414 -6.6484 0.0000 C 0 0 3.9834 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6261 -6.3115 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 2.0913 -6.9093 0.0000 C 0 0 1.6517 -7.4016 0.0000 O 0 0 1.8329 -6.1254 0.0000 N 0 0 1.0248 -5.9567 0.0000 C 0 0 0.6968 -5.2074 0.0000 C 0 0 -0.1231 -5.2983 0.0000 C 0 0 -0.2901 -6.1063 0.0000 C 0 0 0.4267 -6.5146 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 2 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 2 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 23 27 1 0 M END > 149322 > 1 $$$$ SciTegic03261213292D 22 24 0 0 1 0 999 V2000 5.4034 -7.3566 0.0000 C 0 0 4.7979 -7.0940 0.0000 N 0 0 4.7032 -6.2740 0.0000 C 0 0 5.2333 -5.8808 0.0000 O 0 0 3.9576 -5.9368 0.0000 C 0 0 3.8722 -5.2823 0.0000 C 0 0 3.9607 -6.7618 0.0000 C 0 0 3.1771 -7.0197 0.0000 C 0 0 2.6897 -6.3541 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 149436 > 1 $$$$ SciTegic03261213292D 23 25 0 0 1 0 999 V2000 5.4034 -7.3566 0.0000 C 0 0 4.7979 -7.0940 0.0000 N 0 0 4.2678 -7.4872 0.0000 C 0 0 4.7032 -6.2740 0.0000 C 0 0 5.2333 -5.8808 0.0000 O 0 0 3.9576 -5.9368 0.0000 C 0 0 3.8722 -5.2823 0.0000 C 0 0 3.9607 -6.7618 0.0000 C 0 0 3.1771 -7.0197 0.0000 C 0 0 2.6897 -6.3541 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 6 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 149438 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 3.8722 -5.2824 0.0000 C 0 0 3.9576 -5.9368 0.0000 C 0 0 3.9607 -6.7618 0.0000 C 0 0 3.1771 -7.0197 0.0000 C 0 0 2.6897 -6.3541 0.0000 C 0 0 3.1759 -5.6963 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 3.3551 -4.4199 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.7032 -6.2740 0.0000 C 0 0 5.2334 -5.8808 0.0000 O 0 0 4.7980 -7.0940 0.0000 N 0 0 5.5552 -7.4226 0.0000 C 0 0 5.7250 -8.2227 0.0000 C 0 0 6.5464 -8.2995 0.0000 C 0 0 6.8732 -7.5420 0.0000 C 0 0 6.2538 -6.9970 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 2 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 2 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 22 26 1 0 M END > 149440 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 3.8722 -5.2823 0.0000 C 0 0 3.9576 -5.9368 0.0000 C 0 0 3.9607 -6.7618 0.0000 C 0 0 3.1771 -7.0197 0.0000 C 0 0 2.6897 -6.3541 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.7032 -6.2740 0.0000 C 0 0 5.2333 -5.8808 0.0000 O 0 0 4.7979 -7.0940 0.0000 N 0 0 4.1360 -7.5867 0.0000 C 0 0 4.2318 -8.4061 0.0000 C 0 0 4.9892 -8.7328 0.0000 O 0 0 5.6510 -8.2403 0.0000 C 0 0 5.5554 -7.4209 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 2 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 2 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 21 26 1 0 M END > 149442 > 1 $$$$ SciTegic03261213292D 33 37 0 0 1 0 999 V2000 3.8980 -7.8904 0.0000 C 0 0 3.6916 -7.2636 0.0000 N 0 0 2.8840 -7.0951 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9833 -5.8647 0.0000 C 0 0 4.5346 -5.2503 0.0000 C 0 0 5.3424 -5.4200 0.0000 C 0 0 5.8943 -4.8068 0.0000 C 0 0 6.7012 -4.9780 0.0000 C 0 0 6.9565 -5.7625 0.0000 C 0 0 6.4046 -6.3758 0.0000 C 0 0 5.5977 -6.2046 0.0000 C 0 0 7.7639 -5.9339 0.0000 C 0 0 8.3167 -5.3215 0.0000 C 0 0 9.1234 -5.4940 0.0000 C 0 0 9.3774 -6.2789 0.0000 C 0 0 8.8246 -6.8913 0.0000 N 0 0 8.0179 -6.7188 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 4.8874 -6.7830 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 6 20 1 0 2 20 1 0 20 21 2 0 5 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 25 33 1 0 28 33 1 0 M END > 154994 > 1 $$$$ SciTegic03261213292D 29 33 0 0 1 0 999 V2000 4.4995 -8.0036 0.0000 N 0 0 4.1231 -8.5458 0.0000 C 0 0 4.4045 -9.1428 0.0000 O 0 0 3.3018 -8.4770 0.0000 C 0 0 2.7760 -9.0935 0.0000 S 0 0 2.0133 -8.7885 0.0000 C 0 0 1.2736 -9.1588 0.0000 C 0 0 0.5829 -8.6880 0.0000 C 0 0 0.6405 -7.8678 0.0000 C 0 0 1.3903 -7.4983 0.0000 C 0 0 2.0709 -7.9684 0.0000 C 0 0 2.8688 -7.7731 0.0000 C 0 0 3.1824 -7.0095 0.0000 C 0 0 3.9600 -6.7644 0.0000 C 0 0 3.9571 -5.9395 0.0000 C 0 0 3.1716 -5.6873 0.0000 N 0 0 2.6890 -6.3564 0.0000 C 0 0 2.9126 -4.9050 0.0000 C 0 0 3.3516 -4.4122 0.0000 O 0 0 2.1043 -4.7373 0.0000 C 0 0 1.8449 -3.9537 0.0000 N 0 0 2.3304 -3.2938 0.0000 N 0 0 1.8498 -2.6415 0.0000 N 0 0 1.0673 -2.8914 0.0000 C 0 0 0.3559 -2.4696 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3675 -3.7122 0.0000 C 0 0 0.3541 -4.1341 0.0000 C 0 0 1.0666 -3.7138 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 11 12 1 0 4 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 13 17 1 0 16 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 M END > 158744 > 1 $$$$ SciTegic03261213292D 31 35 0 0 1 0 999 V2000 5.1327 -9.3475 0.0000 C 0 0 4.4751 -9.2924 0.0000 N 0 0 4.0986 -9.8346 0.0000 C 0 0 4.1231 -8.5458 0.0000 C 0 0 4.4995 -8.0036 0.0000 O 0 0 3.3018 -8.4770 0.0000 C 0 0 2.7760 -9.0935 0.0000 S 0 0 2.0133 -8.7885 0.0000 C 0 0 1.2736 -9.1588 0.0000 C 0 0 0.5829 -8.6880 0.0000 C 0 0 0.6405 -7.8678 0.0000 C 0 0 1.3903 -7.4983 0.0000 C 0 0 2.0709 -7.9684 0.0000 C 0 0 2.8688 -7.7731 0.0000 C 0 0 3.1824 -7.0095 0.0000 C 0 0 3.9600 -6.7644 0.0000 C 0 0 3.9571 -5.9395 0.0000 C 0 0 3.1716 -5.6873 0.0000 N 0 0 2.6890 -6.3564 0.0000 C 0 0 2.9126 -4.9050 0.0000 C 0 0 3.3516 -4.4122 0.0000 O 0 0 2.1043 -4.7373 0.0000 C 0 0 1.8449 -3.9537 0.0000 N 0 0 2.3304 -3.2938 0.0000 N 0 0 1.8498 -2.6415 0.0000 N 0 0 1.0673 -2.8914 0.0000 C 0 0 0.3559 -2.4696 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3675 -3.7122 0.0000 C 0 0 0.3541 -4.1341 0.0000 C 0 0 1.0666 -3.7138 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 13 14 1 0 6 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 15 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 23 31 1 0 26 31 1 0 M END > 158746 > 1 $$$$ SciTegic03261213292D 32 36 0 0 1 0 999 V2000 -0.1402 -8.4811 0.0000 C 0 0 0.5056 -8.3394 0.0000 N 0 0 0.7056 -7.7091 0.0000 C 0 0 1.0635 -8.9499 0.0000 C 0 0 0.8634 -9.5802 0.0000 O 0 0 1.8712 -8.7727 0.0000 C 0 0 2.1220 -7.9776 0.0000 C 0 0 2.9285 -7.8039 0.0000 C 0 0 3.4844 -8.4252 0.0000 N 0 0 3.2315 -9.2105 0.0000 C 0 0 3.7852 -9.8220 0.0000 C 0 0 3.5323 -10.6072 0.0000 C 0 0 2.7258 -10.7809 0.0000 C 0 0 2.1720 -10.1694 0.0000 C 0 0 2.4250 -9.3842 0.0000 C 0 0 3.1842 -7.0174 0.0000 C 0 0 3.9657 -6.7709 0.0000 C 0 0 3.9628 -5.9443 0.0000 C 0 0 3.1759 -5.6917 0.0000 N 0 0 2.6924 -6.3620 0.0000 C 0 0 2.9163 -4.9079 0.0000 C 0 0 3.3562 -4.4142 0.0000 O 0 0 2.1066 -4.7399 0.0000 C 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8515 -2.6403 0.0000 N 0 0 1.0676 -2.8907 0.0000 C 0 0 0.3549 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0669 -3.7144 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 6 15 1 0 10 15 1 0 8 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 16 20 1 0 19 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 24 32 1 0 27 32 1 0 M END > 159764 > 1 $$$$ SciTegic03261213292D 33 37 0 0 1 0 999 V2000 -1.5058 -8.0478 0.0000 O 0 0 -0.8599 -7.9061 0.0000 C 0 0 -0.3021 -8.5167 0.0000 C 0 0 0.5056 -8.3394 0.0000 N 0 0 1.0635 -8.9499 0.0000 C 0 0 0.8634 -9.5802 0.0000 O 0 0 1.8712 -8.7727 0.0000 C 0 0 2.1220 -7.9776 0.0000 C 0 0 2.9285 -7.8039 0.0000 C 0 0 3.4844 -8.4252 0.0000 N 0 0 3.2315 -9.2105 0.0000 C 0 0 3.7852 -9.8220 0.0000 C 0 0 3.5323 -10.6072 0.0000 C 0 0 2.7258 -10.7809 0.0000 C 0 0 2.1720 -10.1694 0.0000 C 0 0 2.4250 -9.3842 0.0000 C 0 0 3.1842 -7.0174 0.0000 C 0 0 3.9657 -6.7709 0.0000 C 0 0 3.9628 -5.9443 0.0000 C 0 0 3.1759 -5.6917 0.0000 N 0 0 2.6924 -6.3620 0.0000 C 0 0 2.9163 -4.9079 0.0000 C 0 0 3.3562 -4.4142 0.0000 O 0 0 2.1066 -4.7399 0.0000 C 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8515 -2.6403 0.0000 N 0 0 1.0676 -2.8907 0.0000 C 0 0 0.3549 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0669 -3.7144 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 7 16 1 0 11 16 1 0 9 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 17 21 1 0 20 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 25 33 1 0 28 33 1 0 M END > 159766 > 1 $$$$ SciTegic03261213292D 27 31 0 0 1 0 999 V2000 1.6370 2.6394 0.0000 F 0 0 1.8509 2.0151 0.0000 C 0 0 2.6604 1.8564 0.0000 C 0 0 2.9278 1.0759 0.0000 C 0 0 2.3856 0.4542 0.0000 C 0 0 1.5760 0.6128 0.0000 C 0 0 1.0323 -0.0081 0.0000 N 0 0 0.2239 0.1514 0.0000 C 0 0 -0.1236 0.9012 0.0000 N 0 0 -0.9279 0.8036 0.0000 O 0 0 -1.0951 -0.0005 0.0000 C 0 0 -1.8123 -0.4125 0.0000 C 0 0 -1.8016 -1.2483 0.0000 C 0 0 -1.0861 -1.6534 0.0000 N 0 0 -1.0830 -2.4788 0.0000 C 0 0 -0.3669 -2.8893 0.0000 C 0 0 -0.3674 -3.7121 0.0000 C 0 0 0.3545 -4.1333 0.0000 C 0 0 1.0664 -3.7124 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8486 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3547 -2.4689 0.0000 C 0 0 -0.3640 -1.2326 0.0000 C 0 0 -0.3796 -0.4056 0.0000 C 0 0 1.3086 1.3934 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 23 24 2 0 16 24 1 0 14 25 1 0 25 26 1 0 8 26 1 0 11 26 2 0 6 27 2 0 2 27 1 0 M END > 160692 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 5.1976 -7.7259 0.0000 C 0 0 4.7571 -8.2173 0.0000 N 0 0 5.0137 -9.0014 0.0000 C 0 0 4.4631 -9.6157 0.0000 C 0 0 3.6558 -9.4459 0.0000 C 0 0 3.3991 -8.6620 0.0000 C 0 0 3.9497 -8.0476 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2414 -6.6484 0.0000 C 0 0 3.9834 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6260 -6.3115 0.0000 C 0 0 2.8841 -7.0952 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 11 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 162280 > 1 $$$$ SciTegic03261213292D 28 31 0 0 1 0 999 V2000 5.1026 -6.9755 0.0000 C 0 0 5.3080 -7.6027 0.0000 S 0 0 5.9540 -7.7381 0.0000 O 0 0 5.7483 -7.1111 0.0000 O 0 0 4.7571 -8.2173 0.0000 N 0 0 5.0137 -9.0014 0.0000 C 0 0 4.4631 -9.6157 0.0000 C 0 0 3.6558 -9.4459 0.0000 C 0 0 3.3991 -8.6620 0.0000 C 0 0 3.9497 -8.0476 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2414 -6.6484 0.0000 C 0 0 3.9834 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6260 -6.3115 0.0000 C 0 0 2.8841 -7.0952 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 M END > 162282 > 1 $$$$ SciTegic03261213292D 27 30 0 0 1 0 999 V2000 4.6689 -6.1457 0.0000 C 0 0 4.2414 -6.6484 0.0000 C 0 0 3.9834 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6261 -6.3115 0.0000 C 0 0 2.8841 -7.0952 0.0000 C 0 0 3.6917 -7.2637 0.0000 O 0 0 2.9161 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.4768 -7.4278 0.0000 C 0 0 5.1229 -7.5626 0.0000 O 0 0 3.9271 -8.0436 0.0000 N 0 0 3.1191 -7.8767 0.0000 C 0 0 2.5705 -8.4929 0.0000 C 0 0 2.8299 -9.2761 0.0000 O 0 0 3.6378 -9.4430 0.0000 C 0 0 4.1864 -8.8269 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 2 7 1 0 4 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 2 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 22 27 1 0 M END > 163668 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 2.7369 -6.1891 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2448 -6.6464 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 5.8877 -4.7949 0.0000 C 0 0 6.7009 -4.8827 0.0000 C 0 0 7.0298 -4.1262 0.0000 C 0 0 6.4118 -3.5797 0.0000 N 0 0 5.7011 -3.9984 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 20 24 1 0 M END > 179406 > 1 $$$$ SciTegic03261213292D 23 26 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9834 -5.8647 0.0000 C 0 0 4.2414 -6.6484 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 2.8841 -7.0952 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 2.3341 -7.7106 0.0000 C 0 0 2.5154 -8.5083 0.0000 C 0 0 1.8018 -8.9223 0.0000 C 0 0 1.1876 -8.3717 0.0000 N 0 0 1.5214 -7.6173 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 M END > 179416 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 1.1426 -8.7719 0.0000 C 0 0 1.7962 -8.6811 0.0000 C 0 0 2.3030 -9.3320 0.0000 C 0 0 3.1202 -9.2186 0.0000 C 0 0 3.5257 -9.7394 0.0000 C 0 0 3.4305 -8.4542 0.0000 N 0 0 2.9250 -7.8057 0.0000 C 0 0 2.1066 -7.9167 0.0000 N 0 0 3.1771 -7.0197 0.0000 C 0 0 3.9607 -6.7618 0.0000 C 0 0 3.9576 -5.9368 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6897 -6.3541 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 2 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 9 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 179816 > 1 $$$$ SciTegic03261213292D 31 35 0 0 1 0 999 V2000 0.3301 -8.0195 0.0000 C 0 0 0.9761 -8.1552 0.0000 C 0 0 1.2327 -8.9393 0.0000 C 0 0 2.0401 -9.1090 0.0000 C 0 0 2.5907 -8.4947 0.0000 C 0 0 2.3341 -7.7106 0.0000 C 0 0 1.5267 -7.5410 0.0000 N 0 0 2.8841 -7.0952 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2414 -6.6484 0.0000 C 0 0 3.9834 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6260 -6.3115 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 2.2969 -9.8934 0.0000 C 0 0 1.7473 -10.5087 0.0000 C 0 0 2.0052 -11.2924 0.0000 C 0 0 2.8129 -11.4608 0.0000 C 0 0 3.3625 -10.8456 0.0000 C 0 0 3.1046 -10.0619 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 4 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 26 31 1 0 M END > 180816 > 1 $$$$ SciTegic03261213292D 31 35 0 0 0 0 999 V2000 3.2152 -9.9374 0.0000 C 0 0 3.6558 -9.4459 0.0000 C 0 0 4.4631 -9.6157 0.0000 C 0 0 5.0137 -9.0014 0.0000 C 0 0 4.7571 -8.2173 0.0000 C 0 0 3.9497 -8.0476 0.0000 C 0 0 3.3991 -8.6620 0.0000 N 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2414 -6.6484 0.0000 C 0 0 3.9834 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6260 -6.3115 0.0000 C 0 0 2.8841 -7.0952 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.8215 -9.1712 0.0000 C 0 0 6.0795 -9.9548 0.0000 C 0 0 6.8872 -10.1233 0.0000 C 0 0 7.4368 -9.5080 0.0000 C 0 0 7.1789 -8.7244 0.0000 C 0 0 6.3712 -8.5560 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 11 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 4 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 26 31 1 0 M END > 181080 > 1 $$$$ SciTegic03261213292D 30 33 0 0 1 0 999 V2000 2.7369 -6.1891 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0513 -6.8157 0.0000 C 0 0 5.3093 -7.5992 0.0000 C 0 0 4.7596 -8.2145 0.0000 C 0 0 3.9520 -8.0460 0.0000 C 0 0 3.6940 -7.2625 0.0000 C 0 0 5.0176 -8.9985 0.0000 C 0 0 1 0 0 0 4.5306 -9.6556 0.0000 C 0 0 5.0169 -10.3220 0.0000 N 0 0 4.8144 -10.9501 0.0000 C 0 0 5.8010 -10.0652 0.0000 C 0 0 5.7992 -9.2402 0.0000 C 0 0 2 0 0 0 6.4599 -8.7480 0.0000 C 0 0 6.3834 -8.0924 0.0000 O 0 0 7.0659 -9.0093 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 10 7 1 6 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 10 15 1 0 15 16 1 1 16 17 2 0 16 18 1 0 2 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 22 30 1 0 25 30 1 0 M END > 183848 > 1 $$$$ SciTegic03261213292D 31 35 0 0 1 0 999 V2000 4.6100 -6.8902 0.0000 N 0 0 5.2699 -6.8841 0.0000 C 0 0 5.6049 -7.4528 0.0000 O 0 0 5.6753 -6.1667 0.0000 C 0 0 6.4808 -6.0790 0.0000 S 0 0 6.6579 -5.2770 0.0000 C 0 0 7.3802 -4.8740 0.0000 C 0 0 7.3799 -4.0382 0.0000 C 0 0 6.6696 -3.6242 0.0000 C 0 0 5.9422 -4.0360 0.0000 C 0 0 5.9476 -4.8631 0.0000 C 0 0 5.3372 -5.4126 0.0000 C 0 0 4.5308 -5.2430 0.0000 C 0 0 3.9794 -5.8571 0.0000 C 0 0 4.2371 -6.6409 0.0000 C 0 0 3.6871 -7.2559 0.0000 C 0 0 2.8797 -7.0871 0.0000 C 0 0 2.6219 -6.3034 0.0000 C 0 0 3.1719 -5.6884 0.0000 N 0 0 2.9124 -4.9048 0.0000 C 0 0 3.3515 -4.4121 0.0000 O 0 0 2.1042 -4.7372 0.0000 C 0 0 1.8449 -3.9536 0.0000 N 0 0 2.3303 -3.2939 0.0000 N 0 0 1.8497 -2.6416 0.0000 N 0 0 1.0673 -2.8915 0.0000 C 0 0 0.3559 -2.4696 0.0000 C 0 0 -0.3665 -2.8900 0.0000 C 0 0 -0.3674 -3.7122 0.0000 C 0 0 0.3542 -4.1341 0.0000 C 0 0 1.0665 -3.7137 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 11 12 1 0 4 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 23 31 1 0 26 31 1 0 M END > 184334 > 1 $$$$ SciTegic03261213292D 27 30 0 0 1 0 999 V2000 5.8522 -8.8117 0.0000 C 0 0 5.1950 -8.8724 0.0000 N 0 0 4.9069 -9.6454 0.0000 C 0 0 4.1228 -9.9021 0.0000 C 0 0 3.4333 -9.4492 0.0000 C 0 0 3.3575 -8.6277 0.0000 C 0 0 3.9497 -8.0475 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6260 -6.3115 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.7703 -8.1651 0.0000 C 0 0 5.1353 -7.6153 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 11 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 7 26 1 0 2 26 1 0 26 27 2 0 M END > 189568 > 1 $$$$ SciTegic03261213292D 31 35 0 0 1 0 999 V2000 9.4845 -5.6175 0.0000 C 0 0 8.9029 -5.3056 0.0000 C 0 0 8.8768 -4.4810 0.0000 C 0 0 8.1497 -4.0913 0.0000 C 0 0 7.4485 -4.5260 0.0000 C 0 0 6.7202 -4.1375 0.0000 C 0 0 6.0194 -4.5736 0.0000 C 0 0 5.2909 -4.1863 0.0000 C 0 0 4.5913 -4.6236 0.0000 C 0 0 4.6205 -5.4452 0.0000 C 0 0 5.3486 -5.8353 0.0000 N 0 0 6.0482 -5.3981 0.0000 C 0 0 3.9576 -5.9368 0.0000 C 0 0 3.9607 -6.7618 0.0000 C 0 0 3.1771 -7.0197 0.0000 C 0 0 2.6896 -6.3541 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 7.4746 -5.3507 0.0000 C 0 0 8.2018 -5.7404 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 13 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 5 30 1 0 30 31 2 0 2 31 1 0 M END > 195070 > 1 $$$$ SciTegic03261213292D 31 35 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9833 -5.8647 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 2.3341 -7.7105 0.0000 C 0 0 2.5907 -8.4946 0.0000 C 0 0 2.0401 -9.1090 0.0000 C 0 0 1.2327 -8.9393 0.0000 C 0 0 0.6805 -9.5528 0.0000 C 0 0 -0.1270 -9.3818 0.0000 C 0 0 -0.6798 -9.9942 0.0000 C 0 0 -1.4866 -9.8217 0.0000 C 0 0 -1.7405 -9.0368 0.0000 C 0 0 -1.1878 -8.4243 0.0000 C 0 0 -0.3810 -8.5968 0.0000 C 0 0 0.9761 -8.1552 0.0000 C 0 0 1.5267 -7.5410 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 22 30 1 0 30 31 2 0 19 31 1 0 M END > 195258 > 1 $$$$ SciTegic03261213292D 29 32 0 0 1 0 999 V2000 -0.5685 -9.8724 0.0000 C 0 0 -0.1270 -9.3818 0.0000 N 0 0 -0.3312 -8.7542 0.0000 C 0 0 0.6805 -9.5528 0.0000 C 0 0 0.8849 -10.1803 0.0000 O 0 0 1.2327 -8.9393 0.0000 C 0 0 2.0401 -9.1090 0.0000 C 0 0 2.5907 -8.4946 0.0000 C 0 0 2.3341 -7.7105 0.0000 C 0 0 1.5267 -7.5410 0.0000 N 0 0 0.9761 -8.1552 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6260 -6.3115 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 16 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 M END > 195976 > 1 $$$$ SciTegic03261213292D 31 35 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9834 -5.8647 0.0000 C 0 0 4.2414 -6.6484 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 2.8841 -7.0952 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 2.3341 -7.7106 0.0000 C 0 0 2.5907 -8.4947 0.0000 C 0 0 2.0401 -9.1090 0.0000 C 0 0 1.2327 -8.9393 0.0000 C 0 0 0.9761 -8.1552 0.0000 C 0 0 1.5267 -7.5410 0.0000 N 0 0 0.6805 -9.5528 0.0000 C 0 0 0.8849 -10.1804 0.0000 O 0 0 -0.1270 -9.3819 0.0000 N 0 0 -0.6792 -9.9954 0.0000 C 0 0 -1.4868 -9.8245 0.0000 C 0 0 -2.2225 -10.0889 0.0000 C 0 0 -2.0499 -9.2822 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 22 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 29 31 1 0 M END > 195978 > 1 $$$$ SciTegic03261213292D 32 36 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9833 -5.8647 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 3.9497 -8.0475 0.0000 C 0 0 4.7570 -8.2173 0.0000 C 0 0 5.0137 -9.0014 0.0000 C 0 0 4.4631 -9.6156 0.0000 C 0 0 3.6557 -9.4459 0.0000 C 0 0 3.3990 -8.6619 0.0000 N 0 0 4.7183 -10.4007 0.0000 C 0 0 5.3640 -10.5375 0.0000 O 0 0 4.1665 -11.0145 0.0000 N 0 0 4.4204 -11.7994 0.0000 C 0 0 3.8676 -12.4119 0.0000 C 0 0 3.0609 -12.2393 0.0000 O 0 0 2.8070 -11.4545 0.0000 C 0 0 3.3597 -10.8421 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 22 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 27 32 1 0 M END > 196314 > 1 $$$$ SciTegic03261213292D 31 35 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9834 -5.8647 0.0000 C 0 0 4.2414 -6.6484 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 2.8841 -7.0952 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 3.9497 -8.0476 0.0000 C 0 0 4.7571 -8.2173 0.0000 C 0 0 5.0137 -9.0014 0.0000 C 0 0 4.4631 -9.6157 0.0000 C 0 0 3.6558 -9.4459 0.0000 C 0 0 3.3991 -8.6620 0.0000 N 0 0 4.7184 -10.4007 0.0000 C 0 0 5.3640 -10.5376 0.0000 O 0 0 4.1666 -11.0146 0.0000 N 0 0 4.4217 -11.7995 0.0000 C 0 0 3.8699 -12.4134 0.0000 C 0 0 3.7310 -13.1829 0.0000 C 0 0 3.1186 -12.6300 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 22 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 29 31 1 0 M END > 196316 > 1 $$$$ SciTegic03261213292D 32 36 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9834 -5.8647 0.0000 C 0 0 4.2414 -6.6484 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 2.8841 -7.0952 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 3.9497 -8.0476 0.0000 C 0 0 4.7571 -8.2173 0.0000 C 0 0 5.0137 -9.0014 0.0000 C 0 0 4.4631 -9.6157 0.0000 C 0 0 3.6558 -9.4459 0.0000 C 0 0 3.3991 -8.6620 0.0000 N 0 0 4.7184 -10.4007 0.0000 C 0 0 5.3640 -10.5376 0.0000 O 0 0 4.1666 -11.0146 0.0000 N 0 0 4.4217 -11.7995 0.0000 C 0 0 3.9346 -12.4566 0.0000 C 0 0 4.4210 -13.1230 0.0000 C 0 0 5.2050 -12.8663 0.0000 C 0 0 5.2032 -12.0413 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 22 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 28 32 1 0 M END > 196318 > 1 $$$$ SciTegic03261213292D 31 35 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6896 -6.3541 0.0000 C 0 0 3.1771 -7.0197 0.0000 C 0 0 3.9607 -6.7618 0.0000 C 0 0 3.9576 -5.9368 0.0000 C 0 0 4.6205 -5.4452 0.0000 C 0 0 4.5913 -4.6236 0.0000 C 0 0 5.2909 -4.1863 0.0000 C 0 0 6.0194 -4.5736 0.0000 C 0 0 6.0482 -5.3981 0.0000 C 0 0 5.3486 -5.8353 0.0000 N 0 0 6.7202 -4.1375 0.0000 C 0 0 6.6984 -3.4778 0.0000 O 0 0 7.4485 -4.5260 0.0000 N 0 0 8.1497 -4.0913 0.0000 C 0 0 8.8768 -4.4810 0.0000 C 0 0 8.9029 -5.3056 0.0000 O 0 0 8.2018 -5.7404 0.0000 C 0 0 7.4746 -5.3506 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 13 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 21 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 26 31 1 0 M END > 196860 > 1 $$$$ SciTegic03261213292D 33 37 0 0 0 0 999 V2000 7.5678 -10.5288 0.0000 F 0 0 7.1862 -9.9903 0.0000 C 0 0 7.5306 -9.2406 0.0000 C 0 0 7.0535 -8.5676 0.0000 C 0 0 6.2321 -8.6441 0.0000 C 0 0 5.7533 -7.9716 0.0000 C 0 0 4.9305 -8.0495 0.0000 N 0 0 4.6463 -8.8247 0.0000 C 0 0 3.8658 -9.0838 0.0000 C 0 0 3.1745 -8.6324 0.0000 C 0 0 3.1012 -7.8058 0.0000 C 0 0 3.6885 -7.2446 0.0000 C 0 0 4.2480 -6.6462 0.0000 C 0 0 3.9890 -5.8658 0.0000 C 0 0 3.1720 -5.6884 0.0000 N 0 0 2.6186 -6.3207 0.0000 C 0 0 2.8777 -7.1011 0.0000 C 0 0 2.9126 -4.9050 0.0000 C 0 0 3.3517 -4.4122 0.0000 O 0 0 2.1043 -4.7373 0.0000 C 0 0 1.8449 -3.9537 0.0000 N 0 0 2.3305 -3.2938 0.0000 N 0 0 1.8498 -2.6416 0.0000 N 0 0 1.0674 -2.8915 0.0000 C 0 0 0.3558 -2.4695 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3675 -3.7122 0.0000 C 0 0 0.3542 -4.1341 0.0000 C 0 0 1.0665 -3.7137 0.0000 C 0 0 4.4995 -7.3416 0.0000 C 0 0 4.8565 -6.7865 0.0000 O 0 0 5.8877 -9.3938 0.0000 C 0 0 6.3647 -10.0669 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 12 30 1 0 7 30 1 0 30 31 2 0 5 32 1 0 32 33 2 0 2 33 1 0 M END > 197032 > 1 $$$$ SciTegic03261213292D 23 25 0 0 1 0 999 V2000 4.6030 -7.2949 0.0000 C 0 0 5.0530 -6.8122 0.0000 C 0 0 4.2449 -6.6465 0.0000 C 0 0 3.9841 -5.8637 0.0000 N 0 0 4.5318 -5.2465 0.0000 C 0 0 5.3399 -5.4122 0.0000 C 0 0 5.6006 -6.1951 0.0000 O 0 0 3.1758 -5.6963 0.0000 C 0 0 2.7370 -6.1892 0.0000 O 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.8545 -6.9559 0.0000 C 0 0 6.2927 -6.4624 0.0000 O 0 0 6.0629 -7.5822 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 2 7 1 0 4 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 2 21 1 0 21 22 2 0 21 23 1 0 M END > 205684 > 1 $$$$ SciTegic03261213292D 24 26 0 0 1 0 999 V2000 7.0492 -6.4711 0.0000 C 0 0 6.4026 -6.3387 0.0000 N 0 0 5.8545 -6.9559 0.0000 C 0 0 6.0629 -7.5822 0.0000 O 0 0 5.0530 -6.8122 0.0000 C 0 0 4.6030 -7.2949 0.0000 C 0 0 4.2449 -6.6465 0.0000 C 0 0 3.9841 -5.8637 0.0000 N 0 0 4.5318 -5.2465 0.0000 C 0 0 5.3399 -5.4122 0.0000 C 0 0 5.6006 -6.1951 0.0000 O 0 0 3.1758 -5.6963 0.0000 C 0 0 2.7370 -6.1892 0.0000 O 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 5 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 205686 > 1 $$$$ SciTegic03261213292D 23 26 0 0 1 0 999 V2000 -1.6539 -2.8128 0.0000 O 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -1.8038 -1.2444 0.0000 C 0 0 -1.8063 -0.4194 0.0000 C 0 0 -1.0931 -0.0048 0.0000 C 0 0 -0.3774 -0.4150 0.0000 C 0 0 -0.3749 -1.2400 0.0000 C 0 0 0.3361 -0.0002 0.0000 C 0 0 0.3349 0.8248 0.0000 C 0 0 1.0488 1.2382 0.0000 N 0 0 1.7638 0.8269 0.0000 C 0 0 1.7651 0.0019 0.0000 C 0 0 1.0512 -0.4116 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 3 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 2 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 1 0 22 23 2 0 15 23 1 0 M END > 231914 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9833 -5.8647 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 2.3341 -7.7105 0.0000 C 0 0 2.5907 -8.4946 0.0000 C 0 0 2.0401 -9.1090 0.0000 N 0 0 1.2327 -8.9393 0.0000 C 0 0 0.9761 -8.1552 0.0000 C 0 0 1.5267 -7.5410 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 231982 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 2.3371 -0.3272 0.0000 C 0 0 1.7651 0.0019 0.0000 C 0 0 1.7638 0.8269 0.0000 C 0 0 1.0488 1.2383 0.0000 N 0 0 0.3349 0.8248 0.0000 C 0 0 0.3361 -0.0002 0.0000 C 0 0 1.0512 -0.4116 0.0000 N 0 0 -0.3774 -0.4150 0.0000 C 0 0 -1.0931 -0.0048 0.0000 C 0 0 -1.8063 -0.4194 0.0000 C 0 0 -1.8038 -1.2444 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -0.3749 -1.2400 0.0000 C 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.6539 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 23 24 2 0 16 24 1 0 M END > 232182 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 0.3302 -8.0195 0.0000 C 0 0 0.9761 -8.1552 0.0000 C 0 0 1.2327 -8.9393 0.0000 C 0 0 2.0401 -9.1090 0.0000 N 0 0 2.5907 -8.4946 0.0000 C 0 0 2.3341 -7.7105 0.0000 C 0 0 1.5267 -7.5410 0.0000 N 0 0 2.8840 -7.0951 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6260 -6.3115 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 232266 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 5.9629 -2.7687 0.0000 C 0 0 6.1724 -3.3945 0.0000 C 0 0 6.9809 -3.5589 0.0000 C 0 0 7.2427 -4.3413 0.0000 N 0 0 6.6961 -4.9591 0.0000 C 0 0 5.8877 -4.7949 0.0000 C 0 0 5.6258 -4.0125 0.0000 N 0 0 5.3398 -5.4122 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.5317 -5.2465 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 232332 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9834 -5.8647 0.0000 C 0 0 4.2414 -6.6484 0.0000 C 0 0 3.6916 -7.2636 0.0000 O 0 0 2.8841 -7.0952 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 2.3341 -7.7106 0.0000 C 0 0 2.5907 -8.4947 0.0000 C 0 0 2.0401 -9.1090 0.0000 C 0 0 1.2327 -8.9393 0.0000 N 0 0 0.9761 -8.1552 0.0000 C 0 0 1.5267 -7.5410 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 232498 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 6.8479 -5.8809 0.0000 C 0 0 6.4073 -6.3723 0.0000 C 0 0 5.6001 -6.2026 0.0000 C 0 0 5.0493 -6.8169 0.0000 C 0 0 5.3060 -7.6009 0.0000 C 0 0 6.1134 -7.7706 0.0000 C 0 0 6.6640 -7.1563 0.0000 N 0 0 4.2414 -6.6484 0.0000 C 0 0 3.9834 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6260 -6.3115 0.0000 C 0 0 2.8841 -7.0952 0.0000 C 0 0 3.6916 -7.2636 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 4 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 232656 > 1 $$$$ SciTegic03261213292D 24 27 0 0 0 0 999 V2000 -1.6539 -2.8128 0.0000 O 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -1.8038 -1.2444 0.0000 C 0 0 -1.8063 -0.4194 0.0000 C 0 0 -1.0931 -0.0048 0.0000 C 0 0 -1.0940 0.8207 0.0000 C 0 0 -0.3798 1.2346 0.0000 C 0 0 -0.3794 2.0596 0.0000 C 0 0 0.3353 2.4717 0.0000 C 0 0 1.0495 2.0589 0.0000 N 0 0 1.0492 1.2339 0.0000 C 0 0 0.3345 0.8218 0.0000 C 0 0 -0.3774 -0.4150 0.0000 C 0 0 -0.3749 -1.2400 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 6 14 1 0 14 15 1 0 3 15 1 0 2 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 23 24 2 0 16 24 1 0 M END > 232966 > 1 $$$$ SciTegic03261213292D 25 28 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9833 -5.8647 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 3.9480 -8.0481 0.0000 C 0 0 3.3972 -8.6629 0.0000 C 0 0 3.6524 -9.4474 0.0000 C 0 0 3.1006 -10.0607 0.0000 C 0 0 2.2936 -9.8894 0.0000 N 0 0 2.0384 -9.1050 0.0000 C 0 0 2.5902 -8.4917 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 16 24 1 0 24 25 1 0 13 25 1 0 M END > 233046 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 2.7369 -6.1891 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2448 -6.6464 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 6.4094 -6.3591 0.0000 C 0 0 6.9564 -5.7408 0.0000 C 0 0 7.7651 -5.9036 0.0000 C 0 0 8.3106 -5.2847 0.0000 C 0 0 8.0472 -4.5028 0.0000 N 0 0 7.2385 -4.3400 0.0000 C 0 0 6.6931 -4.9589 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 17 25 1 0 25 26 1 0 14 26 1 0 M END > 233114 > 1 $$$$ SciTegic03261213292D 25 28 0 0 0 0 999 V2000 0.3356 3.1317 0.0000 C 0 0 0.3353 2.4718 0.0000 C 0 0 -0.3794 2.0596 0.0000 C 0 0 -0.3798 1.2346 0.0000 C 0 0 -1.0940 0.8207 0.0000 C 0 0 -1.0931 -0.0047 0.0000 C 0 0 -1.8063 -0.4194 0.0000 C 0 0 -1.8038 -1.2444 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -0.3749 -1.2400 0.0000 C 0 0 -0.3774 -0.4150 0.0000 C 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.6539 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 0.3345 0.8218 0.0000 C 0 0 1.0492 1.2339 0.0000 C 0 0 1.0495 2.0589 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 6 11 1 0 9 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 17 21 1 0 21 22 2 0 14 22 1 0 4 23 2 0 23 24 1 0 24 25 2 0 2 25 1 0 M END > 233316 > 1 $$$$ SciTegic03261213292D 24 27 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9834 -5.8647 0.0000 C 0 0 4.2414 -6.6484 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 2.8841 -7.0952 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 3.9497 -8.0476 0.0000 C 0 0 4.7571 -8.2173 0.0000 C 0 0 5.0137 -9.0014 0.0000 N 0 0 4.4631 -9.6157 0.0000 C 0 0 3.6558 -9.4459 0.0000 C 0 0 3.3991 -8.6620 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 233572 > 1 $$$$ SciTegic03261213292D 25 28 0 0 0 0 999 V2000 2.7369 -6.1891 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2447 -6.6463 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 6.4090 -6.3607 0.0000 C 0 0 6.6709 -7.1429 0.0000 C 0 0 7.4793 -7.3073 0.0000 N 0 0 8.0260 -6.6894 0.0000 C 0 0 7.7640 -5.9071 0.0000 C 0 0 6.9556 -5.7427 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 M END > 233668 > 1 $$$$ SciTegic03261213292D 24 27 0 0 0 0 999 V2000 0.1881 2.3900 0.0000 C 0 0 -0.3830 2.0592 0.0000 C 0 0 -1.0981 2.4706 0.0000 C 0 0 -1.8119 2.0571 0.0000 N 0 0 -1.8108 1.2321 0.0000 C 0 0 -1.0957 0.8206 0.0000 C 0 0 -0.3818 1.2343 0.0000 N 0 0 -1.0931 -0.0048 0.0000 C 0 0 -1.8063 -0.4194 0.0000 C 0 0 -1.8038 -1.2444 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -0.3749 -1.2400 0.0000 C 0 0 -0.3774 -0.4150 0.0000 C 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.6539 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 11 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 23 24 2 0 16 24 1 0 M END > 233814 > 1 $$$$ SciTegic03261213292D 25 28 0 0 0 0 999 V2000 3.2152 -9.9374 0.0000 C 0 0 3.6558 -9.4459 0.0000 C 0 0 4.4631 -9.6157 0.0000 C 0 0 5.0137 -9.0014 0.0000 N 0 0 4.7571 -8.2173 0.0000 C 0 0 3.9497 -8.0476 0.0000 C 0 0 3.3991 -8.6620 0.0000 N 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2414 -6.6484 0.0000 C 0 0 3.9834 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6260 -6.3115 0.0000 C 0 0 2.8841 -7.0952 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 11 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 233890 > 1 $$$$ SciTegic03261213292D 23 26 0 0 1 0 999 V2000 -1.6539 -2.8128 0.0000 O 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -1.8038 -1.2444 0.0000 C 0 0 -1.8063 -0.4194 0.0000 C 0 0 -1.0931 -0.0048 0.0000 O 0 0 -0.3774 -0.4150 0.0000 C 0 0 -0.3749 -1.2400 0.0000 C 0 0 0.3361 -0.0002 0.0000 C 0 0 0.3349 0.8248 0.0000 C 0 0 1.0488 1.2382 0.0000 N 0 0 1.7638 0.8269 0.0000 C 0 0 1.7651 0.0019 0.0000 C 0 0 1.0512 -0.4116 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 3 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 2 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 1 0 22 23 2 0 15 23 1 0 M END > 234180 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9833 -5.8647 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.6916 -7.2635 0.0000 O 0 0 2.8840 -7.0951 0.0000 C 0 0 2.6260 -6.3114 0.0000 C 0 0 2.3341 -7.7105 0.0000 C 0 0 2.5907 -8.4946 0.0000 C 0 0 2.0401 -9.1089 0.0000 N 0 0 1.2327 -8.9392 0.0000 C 0 0 0.9761 -8.1551 0.0000 C 0 0 1.5267 -7.5410 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 234262 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 2.7368 -6.1890 0.0000 O 0 0 3.1757 -5.6961 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9839 -5.8635 0.0000 N 0 0 4.2446 -6.6462 0.0000 C 0 0 5.0527 -6.8119 0.0000 C 0 0 5.6003 -6.1948 0.0000 O 0 0 5.3396 -5.4121 0.0000 C 0 0 4.5315 -5.2464 0.0000 C 0 0 5.8874 -4.7948 0.0000 C 0 0 6.6958 -4.9591 0.0000 C 0 0 7.2424 -4.3412 0.0000 N 0 0 6.9806 -3.5589 0.0000 C 0 0 6.1722 -3.3945 0.0000 C 0 0 5.6257 -4.0124 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 M END > 234378 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 -1.6539 -2.8128 0.0000 O 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -1.8038 -1.2444 0.0000 C 0 0 -1.8063 -0.4194 0.0000 C 0 0 -1.0931 -0.0047 0.0000 C 0 0 -0.3774 -0.4150 0.0000 C 0 0 0.3371 -0.0016 0.0000 C 0 0 1.0525 -0.4132 0.0000 C 0 0 1.7672 -0.0011 0.0000 C 0 0 2.4815 -0.4139 0.0000 C 0 0 2.4811 -1.2388 0.0000 C 0 0 1.7665 -1.6510 0.0000 C 0 0 1.0522 -1.2383 0.0000 N 0 0 -0.3749 -1.2400 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 7 15 1 0 3 15 1 0 2 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 23 24 2 0 16 24 1 0 M END > 234636 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9833 -5.8647 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 2.3328 -7.7094 0.0000 C 0 0 1.5250 -7.5398 0.0000 C 0 0 0.9731 -8.1530 0.0000 C 0 0 0.1661 -7.9819 0.0000 C 0 0 -0.0891 -7.1973 0.0000 C 0 0 0.4627 -6.5840 0.0000 C 0 0 1.2697 -6.7553 0.0000 N 0 0 2.6260 -6.3115 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 17 25 1 0 13 25 1 0 M END > 234712 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 2.7369 -6.1891 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2447 -6.6463 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 5.8864 -4.7937 0.0000 C 0 0 5.6245 -4.0109 0.0000 C 0 0 6.1699 -3.3918 0.0000 C 0 0 5.9066 -2.6101 0.0000 C 0 0 5.0978 -2.4472 0.0000 C 0 0 4.5524 -3.0661 0.0000 C 0 0 4.8157 -3.8480 0.0000 N 0 0 4.5316 -5.2465 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 18 26 1 0 14 26 1 0 M END > 234768 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 1.7661 -2.3110 0.0000 C 0 0 1.7665 -1.6510 0.0000 C 0 0 2.4811 -1.2388 0.0000 C 0 0 2.4815 -0.4138 0.0000 C 0 0 1.7672 -0.0010 0.0000 C 0 0 1.0525 -0.4132 0.0000 C 0 0 0.3371 -0.0016 0.0000 C 0 0 -0.3774 -0.4150 0.0000 C 0 0 -1.0931 -0.0047 0.0000 C 0 0 -1.8063 -0.4194 0.0000 C 0 0 -1.8038 -1.2444 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -0.3749 -1.2400 0.0000 C 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.6539 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1.0522 -1.2383 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 23 24 2 0 16 24 1 0 6 25 2 0 2 25 1 0 M END > 234912 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 0.2585 -5.9565 0.0000 C 0 0 0.4627 -6.5840 0.0000 C 0 0 -0.0891 -7.1973 0.0000 C 0 0 0.1661 -7.9819 0.0000 C 0 0 0.9731 -8.1530 0.0000 C 0 0 1.5250 -7.5398 0.0000 C 0 0 2.3328 -7.7094 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2413 -6.6484 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6260 -6.3115 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.2697 -6.7553 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 6 26 2 0 2 26 1 0 M END > 234946 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 -1.6539 -2.8128 0.0000 O 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -1.8038 -1.2444 0.0000 C 0 0 -1.8063 -0.4194 0.0000 C 0 0 -1.0931 -0.0048 0.0000 C 0 0 -0.3774 -0.4150 0.0000 C 0 0 0.3371 -0.0016 0.0000 C 0 0 1.0525 -0.4132 0.0000 C 0 0 1.7672 -0.0011 0.0000 C 0 0 2.4815 -0.4139 0.0000 C 0 0 2.4811 -1.2388 0.0000 C 0 0 1.7665 -1.6510 0.0000 N 0 0 1.0522 -1.2383 0.0000 C 0 0 -0.3749 -1.2400 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 7 15 1 0 3 15 1 0 2 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 23 24 2 0 16 24 1 0 M END > 235078 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9833 -5.8647 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 2.3328 -7.7094 0.0000 C 0 0 1.5250 -7.5398 0.0000 C 0 0 0.9731 -8.1530 0.0000 C 0 0 0.1661 -7.9819 0.0000 C 0 0 -0.0891 -7.1973 0.0000 C 0 0 0.4627 -6.5840 0.0000 N 0 0 1.2697 -6.7553 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 17 25 1 0 13 25 1 0 M END > 235152 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 2.7369 -6.1891 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2447 -6.6463 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 5.8864 -4.7937 0.0000 C 0 0 5.6245 -4.0108 0.0000 C 0 0 6.1699 -3.3918 0.0000 C 0 0 5.9066 -2.6101 0.0000 C 0 0 5.0978 -2.4472 0.0000 C 0 0 4.5524 -3.0661 0.0000 N 0 0 4.8157 -3.8480 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 18 26 1 0 14 26 1 0 M END > 235200 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 3.0525 -1.5690 0.0000 C 0 0 2.4811 -1.2388 0.0000 C 0 0 2.4815 -0.4139 0.0000 C 0 0 1.7672 -0.0011 0.0000 C 0 0 1.0525 -0.4132 0.0000 C 0 0 0.3371 -0.0016 0.0000 C 0 0 -0.3774 -0.4150 0.0000 C 0 0 -1.0931 -0.0047 0.0000 C 0 0 -1.8063 -0.4194 0.0000 C 0 0 -1.8038 -1.2444 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -0.3749 -1.2400 0.0000 C 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.6539 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1.0522 -1.2383 0.0000 C 0 0 1.7665 -1.6510 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 1 0 22 23 2 0 15 23 1 0 5 24 1 0 24 25 2 0 2 25 1 0 M END > 235340 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 -1.6540 -2.8128 0.0000 O 0 0 -1.0840 -2.4802 0.0000 C 0 0 -1.0882 -1.6547 0.0000 N 0 0 -0.4222 -1.1798 0.0000 C 0 0 -0.6794 -0.3960 0.0000 C 0 0 -1.5044 -0.3985 0.0000 C 0 0 -1.7570 -1.1838 0.0000 C 0 0 -2.5385 -1.4452 0.0000 C 0 0 -3.1569 -0.8986 0.0000 C 0 0 -3.9398 -1.1604 0.0000 C 0 0 -4.5588 -0.6151 0.0000 C 0 0 -5.3406 -0.8784 0.0000 C 0 0 -5.5035 -1.6871 0.0000 N 0 0 -4.8845 -2.2325 0.0000 C 0 0 -4.1028 -1.9692 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 2 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 23 24 2 0 16 24 1 0 M END > 235540 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 8.0655 -5.3786 0.0000 C 0 0 7.4596 -5.1172 0.0000 C 0 0 6.7978 -5.6097 0.0000 C 0 0 6.0403 -5.2829 0.0000 C 0 0 5.3771 -5.7743 0.0000 C 0 0 4.6196 -5.4463 0.0000 C 0 0 3.9576 -5.9368 0.0000 C 0 0 3.9607 -6.7618 0.0000 C 0 0 3.1771 -7.0197 0.0000 C 0 0 2.6897 -6.3541 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.9446 -4.4634 0.0000 C 0 0 6.6065 -3.9708 0.0000 C 0 0 7.3640 -4.2977 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 7 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 4 24 2 0 24 25 1 0 25 26 2 0 2 26 1 0 M END > 235852 > 1 $$$$ SciTegic03261213292D 23 26 0 0 1 0 999 V2000 1.7978 0.6397 0.0000 C 0 0 1.1481 0.7559 0.0000 C 0 0 0.8679 1.5319 0.0000 C 0 0 0.0558 1.6772 0.0000 C 0 0 -0.4761 1.0465 0.0000 N 0 0 -0.1963 0.2733 0.0000 C 0 0 0.6162 0.1252 0.0000 N 0 0 -0.6794 -0.3960 0.0000 C 0 0 -1.5044 -0.3984 0.0000 C 0 0 -1.7570 -1.1838 0.0000 C 0 0 -1.0882 -1.6547 0.0000 N 0 0 -0.4222 -1.1798 0.0000 C 0 0 -1.0840 -2.4802 0.0000 C 0 0 -1.6540 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 8 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 1 0 22 23 2 0 15 23 1 0 M END > 236154 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 1.1426 -8.7718 0.0000 C 0 0 1.7962 -8.6810 0.0000 C 0 0 2.3030 -9.3320 0.0000 C 0 0 3.1202 -9.2186 0.0000 C 0 0 3.4305 -8.4542 0.0000 N 0 0 2.9250 -7.8057 0.0000 C 0 0 2.1066 -7.9167 0.0000 N 0 0 3.1771 -7.0197 0.0000 C 0 0 3.9607 -6.7618 0.0000 C 0 0 3.9576 -5.9368 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6896 -6.3541 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 8 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 236258 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 6.8040 -3.4887 0.0000 C 0 0 6.7893 -4.1485 0.0000 C 0 0 7.4944 -4.5766 0.0000 C 0 0 7.4762 -5.4014 0.0000 C 0 0 6.7528 -5.7979 0.0000 N 0 0 6.0502 -5.3708 0.0000 C 0 0 6.0659 -4.5450 0.0000 N 0 0 5.2988 -5.7120 0.0000 C 0 0 5.1331 -6.5202 0.0000 C 0 0 4.3133 -6.6124 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.5813 -5.3048 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 8 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 236362 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 6.8040 -3.4887 0.0000 C 0 0 6.7893 -4.1485 0.0000 C 0 0 7.4944 -4.5766 0.0000 C 0 0 7.4762 -5.4014 0.0000 C 0 0 8.0404 -5.7439 0.0000 C 0 0 6.7528 -5.7979 0.0000 N 0 0 6.0502 -5.3708 0.0000 C 0 0 6.0659 -4.5450 0.0000 N 0 0 5.2988 -5.7120 0.0000 C 0 0 5.1331 -6.5202 0.0000 C 0 0 4.3133 -6.6124 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.5813 -5.3048 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 2 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 9 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 236572 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 2.2874 0.2052 0.0000 C 0 0 1.6310 0.2732 0.0000 C 0 0 1.2175 0.9870 0.0000 C 0 0 0.4107 0.8144 0.0000 N 0 0 -0.0830 1.2524 0.0000 C 0 0 0.3361 -0.0002 0.0000 C 0 0 1.0799 -0.3407 0.0000 N 0 0 -0.3774 -0.4150 0.0000 C 0 0 -1.0931 -0.0047 0.0000 C 0 0 -1.8063 -0.4194 0.0000 C 0 0 -1.8038 -1.2444 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -0.3749 -1.2400 0.0000 C 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.6539 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 23 24 2 0 16 24 1 0 M END > 237024 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 0.5423 -8.5104 0.0000 C 0 0 1.1876 -8.3717 0.0000 C 0 0 1.8019 -8.9223 0.0000 C 0 0 2.5154 -8.5083 0.0000 N 0 0 3.1206 -8.7717 0.0000 C 0 0 2.3341 -7.7106 0.0000 C 0 0 1.5214 -7.6173 0.0000 N 0 0 2.8841 -7.0952 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2414 -6.6484 0.0000 C 0 0 3.9834 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6260 -6.3115 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 237218 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 6.4750 -2.9227 0.0000 C 0 0 6.4118 -3.5797 0.0000 C 0 0 7.0298 -4.1262 0.0000 C 0 0 6.7009 -4.8827 0.0000 N 0 0 5.8877 -4.7949 0.0000 C 0 0 5.7011 -3.9984 0.0000 N 0 0 5.3398 -5.4122 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.5317 -5.2465 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 2 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 237392 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 6.4751 -2.9227 0.0000 C 0 0 6.4119 -3.5797 0.0000 C 0 0 7.0298 -4.1262 0.0000 C 0 0 6.7010 -4.8828 0.0000 N 0 0 7.0326 -5.4534 0.0000 C 0 0 5.8877 -4.7949 0.0000 C 0 0 5.7012 -3.9984 0.0000 N 0 0 5.3398 -5.4122 0.0000 C 0 0 5.6006 -6.1950 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.9841 -5.8636 0.0000 N 0 0 4.5317 -5.2465 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1892 0.0000 O 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 237394 > 1 $$$$ SciTegic03261213292D 22 25 0 0 1 0 999 V2000 -4.4689 -1.0927 0.0000 C 0 0 -3.8578 -1.3423 0.0000 C 0 0 -3.6614 -2.1436 0.0000 C 0 0 -2.8386 -2.2044 0.0000 N 0 0 -2.5398 -1.4459 0.0000 C 0 0 -3.1565 -0.9079 0.0000 N 0 0 -1.7570 -1.1838 0.0000 C 0 0 -1.5044 -0.3985 0.0000 C 0 0 -0.6794 -0.3960 0.0000 C 0 0 -0.4222 -1.1798 0.0000 C 0 0 -1.0882 -1.6547 0.0000 N 0 0 -1.0840 -2.4802 0.0000 C 0 0 -1.6540 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 2 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 7 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 17 21 1 0 21 22 2 0 14 22 1 0 M END > 237796 > 1 $$$$ SciTegic03261213292D 23 26 0 0 1 0 999 V2000 -4.4689 -1.0927 0.0000 C 0 0 -3.8578 -1.3423 0.0000 C 0 0 -3.6614 -2.1436 0.0000 C 0 0 -2.8386 -2.2044 0.0000 N 0 0 -2.4876 -2.7633 0.0000 C 0 0 -2.5398 -1.4459 0.0000 C 0 0 -3.1565 -0.9079 0.0000 N 0 0 -1.7570 -1.1838 0.0000 C 0 0 -1.5044 -0.3985 0.0000 C 0 0 -0.6794 -0.3960 0.0000 C 0 0 -0.4222 -1.1798 0.0000 C 0 0 -1.0882 -1.6547 0.0000 N 0 0 -1.0840 -2.4802 0.0000 C 0 0 -1.6540 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 8 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 1 0 22 23 2 0 15 23 1 0 M END > 237798 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 6.5643 -5.1833 0.0000 C 0 0 5.9061 -5.1353 0.0000 C 0 0 5.4711 -4.4344 0.0000 C 0 0 4.6699 -4.6315 0.0000 N 0 0 4.1630 -4.2088 0.0000 C 0 0 4.6206 -5.4452 0.0000 C 0 0 5.3738 -5.7656 0.0000 N 0 0 3.9576 -5.9368 0.0000 C 0 0 3.9607 -6.7618 0.0000 C 0 0 3.1771 -7.0197 0.0000 C 0 0 2.6897 -6.3541 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 8 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 237936 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 3.8661 -9.2886 0.0000 C 0 0 3.7423 -8.6403 0.0000 C 0 0 2.9958 -8.2893 0.0000 C 0 0 3.0990 -7.4707 0.0000 N 0 0 3.9015 -7.3277 0.0000 C 0 0 4.3069 -8.0388 0.0000 N 0 0 4.3133 -6.6124 0.0000 C 0 0 5.1331 -6.5202 0.0000 C 0 0 5.2988 -5.7120 0.0000 C 0 0 4.5813 -5.3048 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 2 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 7 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 238088 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 3.8661 -9.2886 0.0000 C 0 0 3.7423 -8.6403 0.0000 C 0 0 2.9958 -8.2893 0.0000 C 0 0 3.0990 -7.4707 0.0000 N 0 0 2.6206 -7.0160 0.0000 C 0 0 3.9015 -7.3278 0.0000 C 0 0 4.3069 -8.0388 0.0000 N 0 0 4.3133 -6.6124 0.0000 C 0 0 5.1331 -6.5202 0.0000 C 0 0 5.2988 -5.7120 0.0000 C 0 0 4.5813 -5.3048 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 8 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 238090 > 1 $$$$ SciTegic03261213292D 23 26 0 0 1 0 999 V2000 1.5733 1.1187 0.0000 C 0 0 0.9321 0.9627 0.0000 C 0 0 0.3030 1.4964 0.0000 C 0 0 -0.3990 1.0631 0.0000 N 0 0 -1.0111 1.3098 0.0000 C 0 0 -0.1963 0.2733 0.0000 C 0 0 0.6188 0.1994 0.0000 N 0 0 -0.6794 -0.3960 0.0000 C 0 0 -1.5044 -0.3984 0.0000 C 0 0 -1.7570 -1.1838 0.0000 C 0 0 -1.0882 -1.6547 0.0000 N 0 0 -0.4222 -1.1798 0.0000 C 0 0 -1.0840 -2.4802 0.0000 C 0 0 -1.6540 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 8 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 1 0 22 23 2 0 15 23 1 0 M END > 238544 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 1.5044 -9.1578 0.0000 C 0 0 2.0657 -8.8107 0.0000 C 0 0 2.8292 -9.1234 0.0000 C 0 0 3.3624 -8.4938 0.0000 N 0 0 4.0208 -8.5388 0.0000 C 0 0 2.9250 -7.8057 0.0000 C 0 0 2.1270 -7.9880 0.0000 N 0 0 3.1771 -7.0197 0.0000 C 0 0 3.9607 -6.7618 0.0000 C 0 0 3.9576 -5.9368 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6896 -6.3541 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 8 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 238732 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 7.2293 -3.8035 0.0000 C 0 0 6.9494 -4.4011 0.0000 C 0 0 7.3481 -5.1234 0.0000 C 0 0 6.7845 -5.7258 0.0000 N 0 0 6.0503 -5.3708 0.0000 C 0 0 6.1392 -4.5572 0.0000 N 0 0 5.2989 -5.7120 0.0000 C 0 0 5.1332 -6.5202 0.0000 C 0 0 4.3134 -6.6124 0.0000 C 0 0 3.9841 -5.8636 0.0000 N 0 0 4.5814 -5.3048 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 2 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 7 11 1 0 10 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 238904 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 7.2293 -3.8035 0.0000 C 0 0 6.9494 -4.4011 0.0000 C 0 0 7.3481 -5.1234 0.0000 C 0 0 6.7845 -5.7258 0.0000 N 0 0 6.9053 -6.3746 0.0000 C 0 0 6.0503 -5.3708 0.0000 C 0 0 6.1392 -4.5572 0.0000 N 0 0 5.2989 -5.7120 0.0000 C 0 0 5.1332 -6.5202 0.0000 C 0 0 4.3134 -6.6124 0.0000 C 0 0 3.9841 -5.8636 0.0000 N 0 0 4.5814 -5.3048 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 8 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 238906 > 1 $$$$ SciTegic03261213292D 23 26 0 0 1 0 999 V2000 -3.6760 1.5784 0.0000 C 0 0 -3.4067 0.9760 0.0000 C 0 0 -3.8182 0.2608 0.0000 C 0 0 -3.2653 -0.3514 0.0000 N 0 0 -2.5224 -0.0087 0.0000 C 0 0 -2.5996 0.8056 0.0000 N 0 0 -1.8064 -0.4193 0.0000 C 0 0 -1.8039 -1.2443 0.0000 C 0 0 -1.0882 -1.6547 0.0000 N 0 0 -0.3749 -1.2400 0.0000 C 0 0 -0.3774 -0.4150 0.0000 C 0 0 -1.0932 -0.0047 0.0000 O 0 0 -1.0840 -2.4802 0.0000 C 0 0 -1.6540 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 2 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 1 0 22 23 2 0 15 23 1 0 M END > 239404 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 6.6411 -9.0396 0.0000 C 0 0 6.1038 -8.6564 0.0000 C 0 0 5.3214 -8.9183 0.0000 C 0 0 4.8307 -8.2552 0.0000 N 0 0 5.3134 -7.5949 0.0000 C 0 0 6.0965 -7.8315 0.0000 N 0 0 5.0527 -6.8119 0.0000 C 0 0 4.2446 -6.6462 0.0000 C 0 0 3.9839 -5.8635 0.0000 N 0 0 4.5315 -5.2464 0.0000 C 0 0 5.3396 -5.4121 0.0000 C 0 0 5.6003 -6.1949 0.0000 O 0 0 3.1757 -5.6961 0.0000 C 0 0 2.7368 -6.1890 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 2 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 239802 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 6.6411 -9.0397 0.0000 C 0 0 6.1038 -8.6565 0.0000 C 0 0 5.3216 -8.9184 0.0000 C 0 0 4.8308 -8.2553 0.0000 N 0 0 4.1708 -8.2573 0.0000 C 0 0 5.3136 -7.5950 0.0000 C 0 0 6.0965 -7.8316 0.0000 N 0 0 5.0528 -6.8120 0.0000 C 0 0 4.2447 -6.6463 0.0000 C 0 0 3.9840 -5.8635 0.0000 N 0 0 4.5316 -5.2464 0.0000 C 0 0 5.3397 -5.4121 0.0000 C 0 0 5.6003 -6.1949 0.0000 O 0 0 3.1757 -5.6961 0.0000 C 0 0 2.7369 -6.1890 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 239804 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 6.3251 -4.4496 0.0000 C 0 0 5.6798 -4.5882 0.0000 C 0 0 5.0654 -4.0375 0.0000 C 0 0 4.3520 -4.4516 0.0000 N 0 0 4.5333 -5.2492 0.0000 C 0 0 5.3459 -5.3425 0.0000 N 0 0 3.9833 -5.8647 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.6916 -7.2636 0.0000 O 0 0 2.8840 -7.0951 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 2 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 240246 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 3.1096 -9.1357 0.0000 C 0 0 3.1727 -8.4788 0.0000 C 0 0 2.5548 -7.9322 0.0000 C 0 0 2.8836 -7.1756 0.0000 N 0 0 3.6968 -7.2636 0.0000 C 0 0 3.8833 -8.0600 0.0000 N 0 0 4.2446 -6.6463 0.0000 C 0 0 5.0528 -6.8119 0.0000 C 0 0 5.6003 -6.1949 0.0000 O 0 0 5.3397 -5.4121 0.0000 C 0 0 4.5315 -5.2464 0.0000 C 0 0 3.9839 -5.8636 0.0000 N 0 0 3.1756 -5.6962 0.0000 C 0 0 2.7368 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3672 -2.8898 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 2 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 240360 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 1.6242 -8.8041 0.0000 C 0 0 1.9060 -8.2073 0.0000 N 0 0 2.7286 -8.1390 0.0000 C 0 0 3.0821 -7.3936 0.0000 C 0 0 3.9015 -7.3277 0.0000 C 0 0 4.3731 -8.0058 0.0000 C 0 0 4.0197 -8.7512 0.0000 C 0 0 3.1975 -8.8178 0.0000 N 0 0 4.3133 -6.6124 0.0000 C 0 0 5.1331 -6.5202 0.0000 C 0 0 5.2988 -5.7120 0.0000 C 0 0 4.5813 -5.3048 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 5 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 9 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 240418 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 5.8240 -3.0123 0.0000 C 0 0 5.2638 -3.3613 0.0000 N 0 0 5.2909 -4.1863 0.0000 C 0 0 4.5913 -4.6236 0.0000 C 0 0 4.6205 -5.4452 0.0000 C 0 0 5.3486 -5.8353 0.0000 C 0 0 6.0482 -5.3981 0.0000 C 0 0 6.0194 -4.5736 0.0000 N 0 0 3.9576 -5.9368 0.0000 C 0 0 3.9607 -6.7618 0.0000 C 0 0 3.1771 -7.0197 0.0000 C 0 0 2.6896 -6.3541 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 5 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 9 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 240462 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 2.7061 0.7649 0.0000 C 0 0 2.8567 0.1222 0.0000 N 0 0 3.6468 -0.1169 0.0000 C 0 0 3.8361 -0.9199 0.0000 C 0 0 4.6236 -1.1559 0.0000 C 0 0 5.2268 -0.5917 0.0000 C 0 0 5.0375 0.2112 0.0000 C 0 0 4.2474 0.4487 0.0000 N 0 0 4.8764 -1.9417 0.0000 C 0 0 5.6587 -2.2036 0.0000 C 0 0 5.6514 -3.0285 0.0000 C 0 0 4.8645 -3.2765 0.0000 C 0 0 4.3976 -2.6049 0.0000 N 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 5 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 9 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 2 0 17 25 1 0 M END > 240514 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 -4.4375 -3.3862 0.0000 C 0 0 -3.7968 -3.2281 0.0000 N 0 0 -3.5670 -2.4351 0.0000 C 0 0 -2.7663 -2.2362 0.0000 C 0 0 -2.5398 -1.4459 0.0000 C 0 0 -3.1111 -0.8494 0.0000 C 0 0 -3.9117 -1.0484 0.0000 C 0 0 -4.1397 -1.8413 0.0000 N 0 0 -1.7570 -1.1838 0.0000 C 0 0 -1.5044 -0.3984 0.0000 C 0 0 -0.6794 -0.3960 0.0000 C 0 0 -0.4222 -1.1798 0.0000 C 0 0 -1.0882 -1.6547 0.0000 N 0 0 -1.0840 -2.4802 0.0000 C 0 0 -1.6540 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 5 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 9 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 23 24 2 0 16 24 1 0 M END > 240672 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 5.8240 -3.0123 0.0000 C 0 0 5.2638 -3.3613 0.0000 N 0 0 4.6816 -3.0505 0.0000 C 0 0 5.2909 -4.1863 0.0000 C 0 0 4.5913 -4.6236 0.0000 C 0 0 4.6205 -5.4452 0.0000 C 0 0 5.3486 -5.8353 0.0000 C 0 0 6.0482 -5.3981 0.0000 C 0 0 6.0194 -4.5736 0.0000 N 0 0 3.9576 -5.9368 0.0000 C 0 0 3.9607 -6.7618 0.0000 C 0 0 3.1771 -7.0197 0.0000 C 0 0 2.6896 -6.3541 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 6 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 10 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 240848 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 2.7061 0.7649 0.0000 C 0 0 2.8567 0.1222 0.0000 N 0 0 2.3754 -0.3294 0.0000 C 0 0 3.6468 -0.1169 0.0000 C 0 0 3.8361 -0.9199 0.0000 C 0 0 4.6236 -1.1559 0.0000 C 0 0 5.2268 -0.5917 0.0000 C 0 0 5.0375 0.2112 0.0000 C 0 0 4.2474 0.4487 0.0000 N 0 0 4.8764 -1.9417 0.0000 C 0 0 5.6587 -2.2036 0.0000 C 0 0 5.6514 -3.0285 0.0000 C 0 0 4.8645 -3.2765 0.0000 C 0 0 4.3976 -2.6049 0.0000 N 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 6 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 10 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 2 0 18 26 1 0 M END > 240894 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 -4.4375 -3.3862 0.0000 C 0 0 -3.7968 -3.2281 0.0000 N 0 0 -3.3395 -3.7040 0.0000 C 0 0 -3.5670 -2.4351 0.0000 C 0 0 -2.7664 -2.2362 0.0000 C 0 0 -2.5398 -1.4459 0.0000 C 0 0 -3.1111 -0.8494 0.0000 C 0 0 -3.9117 -1.0484 0.0000 C 0 0 -4.1397 -1.8413 0.0000 N 0 0 -1.7570 -1.1838 0.0000 C 0 0 -1.5044 -0.3984 0.0000 C 0 0 -0.6794 -0.3960 0.0000 C 0 0 -0.4222 -1.1798 0.0000 C 0 0 -1.0882 -1.6547 0.0000 N 0 0 -1.0840 -2.4802 0.0000 C 0 0 -1.6540 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 6 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 10 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 20 24 1 0 24 25 2 0 17 25 1 0 M END > 241014 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 1.8541 -10.3848 0.0000 C 0 0 2.2953 -9.8940 0.0000 N 0 0 2.0401 -9.1090 0.0000 C 0 0 2.5907 -8.4947 0.0000 C 0 0 2.3341 -7.7106 0.0000 C 0 0 1.5267 -7.5410 0.0000 C 0 0 0.9761 -8.1552 0.0000 C 0 0 1.2327 -8.9393 0.0000 N 0 0 2.8841 -7.0952 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2414 -6.6484 0.0000 C 0 0 3.9834 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6260 -6.3115 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 5 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 13 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 241164 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 8.4129 -5.3618 0.0000 C 0 0 8.0898 -4.7864 0.0000 N 0 0 7.2646 -4.7760 0.0000 C 0 0 6.8595 -4.0574 0.0000 C 0 0 6.0346 -4.0487 0.0000 C 0 0 5.6147 -4.7588 0.0000 C 0 0 6.0198 -5.4775 0.0000 C 0 0 6.8446 -5.4861 0.0000 N 0 0 5.6283 -3.3303 0.0000 C 0 0 6.0471 -2.6195 0.0000 C 0 0 5.6411 -1.9016 0.0000 C 0 0 4.8161 -1.8942 0.0000 C 0 0 4.3973 -2.6049 0.0000 N 0 0 4.8034 -3.3230 0.0000 C 0 0 3.5720 -2.5993 0.0000 C 0 0 3.2461 -2.0254 0.0000 O 0 0 3.1539 -3.3109 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9583 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1324 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3683 -2.8910 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 5 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 13 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 2 0 18 26 1 0 M END > 241216 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 1.6209 2.3937 0.0000 C 0 0 1.0493 2.0637 0.0000 N 0 0 1.0488 1.2383 0.0000 C 0 0 0.3349 0.8248 0.0000 C 0 0 0.3361 -0.0002 0.0000 C 0 0 1.0512 -0.4116 0.0000 C 0 0 1.7651 0.0019 0.0000 C 0 0 1.7638 0.8269 0.0000 N 0 0 -0.3774 -0.4150 0.0000 C 0 0 -1.0931 -0.0047 0.0000 C 0 0 -1.8063 -0.4194 0.0000 C 0 0 -1.8038 -1.2444 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -0.3749 -1.2400 0.0000 C 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.6539 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 5 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 13 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 20 24 1 0 24 25 2 0 17 25 1 0 M END > 241340 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 1.6209 2.3937 0.0000 C 0 0 1.0493 2.0637 0.0000 N 0 0 0.4779 2.3940 0.0000 C 0 0 1.0488 1.2383 0.0000 C 0 0 0.3349 0.8248 0.0000 C 0 0 0.3361 -0.0002 0.0000 C 0 0 1.0512 -0.4116 0.0000 C 0 0 1.7651 0.0019 0.0000 C 0 0 1.7638 0.8269 0.0000 N 0 0 -0.3774 -0.4150 0.0000 C 0 0 -1.0931 -0.0047 0.0000 C 0 0 -1.8063 -0.4194 0.0000 C 0 0 -1.8038 -1.2444 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -0.3749 -1.2400 0.0000 C 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.6539 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 6 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 14 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 21 25 1 0 25 26 2 0 18 26 1 0 M END > 241574 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 6.7984 -6.4467 0.0000 C 0 0 6.7762 -5.7870 0.0000 N 0 0 6.0482 -5.3980 0.0000 C 0 0 6.0193 -4.5735 0.0000 C 0 0 5.2909 -4.1863 0.0000 N 0 0 4.5913 -4.6236 0.0000 C 0 0 4.6205 -5.4451 0.0000 C 0 0 5.3485 -5.8352 0.0000 N 0 0 3.9576 -5.9367 0.0000 C 0 0 3.9607 -6.7617 0.0000 C 0 0 3.1771 -7.0196 0.0000 C 0 0 2.6896 -6.3540 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 9 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 241694 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 6.2714 0.5851 0.0000 C 0 0 5.6396 0.7759 0.0000 N 0 0 5.0375 0.2112 0.0000 C 0 0 4.2474 0.4487 0.0000 C 0 0 3.6468 -0.1169 0.0000 N 0 0 3.8361 -0.9199 0.0000 C 0 0 4.6236 -1.1559 0.0000 C 0 0 5.2269 -0.5917 0.0000 N 0 0 4.8764 -1.9417 0.0000 C 0 0 5.6587 -2.2036 0.0000 C 0 0 5.6514 -3.0285 0.0000 C 0 0 4.8646 -3.2765 0.0000 C 0 0 4.3976 -2.6049 0.0000 N 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 9 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 2 0 17 25 1 0 M END > 241738 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 6.2714 0.5851 0.0000 C 0 0 5.6397 0.7759 0.0000 N 0 0 5.4892 1.4185 0.0000 C 0 0 5.0375 0.2113 0.0000 C 0 0 4.2474 0.4487 0.0000 C 0 0 3.6468 -0.1169 0.0000 N 0 0 3.8361 -0.9199 0.0000 C 0 0 4.6237 -1.1559 0.0000 C 0 0 5.2269 -0.5917 0.0000 N 0 0 4.8765 -1.9417 0.0000 C 0 0 5.6587 -2.2036 0.0000 C 0 0 5.6514 -3.0285 0.0000 C 0 0 4.8646 -3.2765 0.0000 C 0 0 4.3976 -2.6049 0.0000 N 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0252 0.0000 O 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 10 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 2 0 18 26 1 0 M END > 242054 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 0.5737 -8.2715 0.0000 C 0 0 0.9784 -8.7929 0.0000 N 0 0 1.7962 -8.6810 0.0000 C 0 0 2.3030 -9.3320 0.0000 C 0 0 3.1202 -9.2186 0.0000 C 0 0 3.5257 -9.7393 0.0000 C 0 0 3.4305 -8.4542 0.0000 N 0 0 2.9250 -7.8057 0.0000 C 0 0 2.1066 -7.9167 0.0000 C 0 0 3.1771 -7.0197 0.0000 C 0 0 3.9607 -6.7618 0.0000 C 0 0 3.9576 -5.9368 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6896 -6.3541 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 3 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 10 14 1 0 13 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 242166 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 2.1837 -0.0122 0.0000 C 0 0 1.9603 0.6088 0.0000 N 0 0 1.1481 0.7559 0.0000 C 0 0 0.8679 1.5319 0.0000 C 0 0 0.0558 1.6771 0.0000 C 0 0 -0.1684 2.2979 0.0000 C 0 0 -0.4761 1.0465 0.0000 N 0 0 -0.1963 0.2732 0.0000 C 0 0 0.6162 0.1252 0.0000 C 0 0 -0.6794 -0.3960 0.0000 C 0 0 -1.5044 -0.3985 0.0000 C 0 0 -1.7570 -1.1838 0.0000 C 0 0 -1.0882 -1.6547 0.0000 N 0 0 -0.4222 -1.1798 0.0000 C 0 0 -1.0840 -2.4802 0.0000 C 0 0 -1.6540 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 3 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 10 14 1 0 13 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 20 24 1 0 24 25 2 0 17 25 1 0 M END > 242266 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 2.1837 -0.0122 0.0000 C 0 0 1.9603 0.6088 0.0000 N 0 0 2.3867 1.1126 0.0000 C 0 0 1.1481 0.7559 0.0000 C 0 0 0.8679 1.5319 0.0000 C 0 0 0.0558 1.6771 0.0000 C 0 0 -0.1684 2.2979 0.0000 C 0 0 -0.4761 1.0465 0.0000 N 0 0 -0.1963 0.2732 0.0000 C 0 0 0.6162 0.1252 0.0000 C 0 0 -0.6794 -0.3960 0.0000 C 0 0 -1.5044 -0.3985 0.0000 C 0 0 -1.7570 -1.1838 0.0000 C 0 0 -1.0882 -1.6547 0.0000 N 0 0 -0.4222 -1.1798 0.0000 C 0 0 -1.0840 -2.4802 0.0000 C 0 0 -1.6540 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 4 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 11 15 1 0 14 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 21 25 1 0 25 26 2 0 18 26 1 0 M END > 242390 > 1 $$$$ SciTegic03261213292D 22 25 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9576 -5.9368 0.0000 C 0 0 3.9607 -6.7617 0.0000 C 0 0 3.1771 -7.0197 0.0000 C 0 0 2.6896 -6.3541 0.0000 C 0 0 2.9250 -7.8056 0.0000 C 0 0 3.3624 -8.4938 0.0000 C 0 0 2.8292 -9.1233 0.0000 C 0 0 2.0657 -8.8107 0.0000 N 0 0 2.1270 -7.9879 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 13 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 1 0 M END > 242578 > 1 $$$$ SciTegic03261213292D 23 26 0 0 1 0 999 V2000 2.7369 -6.1891 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.3134 -6.6124 0.0000 C 0 0 5.1331 -6.5202 0.0000 C 0 0 5.2988 -5.7120 0.0000 C 0 0 4.5813 -5.3048 0.0000 C 0 0 6.0503 -5.3708 0.0000 C 0 0 6.7844 -5.7258 0.0000 C 0 0 7.3480 -5.1233 0.0000 C 0 0 6.9493 -4.4011 0.0000 N 0 0 6.1392 -4.5572 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 14 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 M END > 242682 > 1 $$$$ SciTegic03261213292D 23 26 0 0 1 0 999 V2000 4.0208 -8.5388 0.0000 C 0 0 3.3624 -8.4938 0.0000 C 0 0 2.8292 -9.1234 0.0000 C 0 0 2.0657 -8.8107 0.0000 N 0 0 2.1270 -7.9880 0.0000 N 0 0 2.9250 -7.8057 0.0000 C 0 0 3.1771 -7.0197 0.0000 C 0 0 3.9607 -6.7618 0.0000 C 0 0 3.9576 -5.9368 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6896 -6.3541 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 2 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 7 11 1 0 10 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 242878 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 6.9053 -6.3747 0.0000 C 0 0 6.7845 -5.7258 0.0000 C 0 0 7.3482 -5.1234 0.0000 C 0 0 6.9494 -4.4011 0.0000 N 0 0 6.1393 -4.5572 0.0000 N 0 0 6.0504 -5.3709 0.0000 C 0 0 5.2989 -5.7121 0.0000 C 0 0 5.1332 -6.5203 0.0000 C 0 0 4.3134 -6.6125 0.0000 C 0 0 3.9841 -5.8637 0.0000 N 0 0 4.5814 -5.3048 0.0000 C 0 0 3.1758 -5.6963 0.0000 C 0 0 2.7370 -6.1892 0.0000 O 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 2 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 7 11 1 0 10 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 242946 > 1 $$$$ SciTegic03261213292D 23 26 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6260 -6.3115 0.0000 C 0 0 2.8841 -7.0952 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2414 -6.6484 0.0000 C 0 0 3.9834 -5.8647 0.0000 C 0 0 4.5334 -5.2492 0.0000 C 0 0 4.3520 -4.4516 0.0000 C 0 0 5.0655 -4.0375 0.0000 C 0 0 5.6798 -4.5881 0.0000 N 0 0 5.3460 -5.3426 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 M END > 243358 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 2.7369 -6.1891 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9841 -5.8636 0.0000 N 0 0 4.5317 -5.2465 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.6969 -7.2639 0.0000 C 0 0 2.8836 -7.1759 0.0000 C 0 0 2.5549 -7.9325 0.0000 C 0 0 3.1728 -8.4790 0.0000 N 0 0 3.8835 -8.0603 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 20 24 1 0 M END > 243440 > 1 $$$$ SciTegic03261213292D 23 26 0 0 1 0 999 V2000 -2.0984 -2.9117 0.0000 C 0 0 -2.5920 -2.4737 0.0000 C 0 0 -3.3987 -2.6464 0.0000 C 0 0 -3.8123 -1.9327 0.0000 N 0 0 -3.2611 -1.3188 0.0000 N 0 0 -2.5174 -1.6591 0.0000 C 0 0 -1.8038 -1.2444 0.0000 C 0 0 -1.8063 -0.4194 0.0000 C 0 0 -1.0931 -0.0047 0.0000 C 0 0 -0.3774 -0.4150 0.0000 C 0 0 -0.3749 -1.2400 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.6539 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 2 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 1 0 22 23 2 0 15 23 1 0 M END > 243576 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 3.7469 -4.1881 0.0000 C 0 0 4.3520 -4.4516 0.0000 C 0 0 5.0655 -4.0375 0.0000 C 0 0 5.6798 -4.5882 0.0000 N 0 0 5.3460 -5.3426 0.0000 N 0 0 4.5334 -5.2492 0.0000 C 0 0 3.9834 -5.8647 0.0000 C 0 0 4.2414 -6.6484 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 2.8841 -7.0952 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 2 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 243638 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 2.5521 -6.6053 0.0000 C 0 0 2.8837 -7.1759 0.0000 C 0 0 2.5549 -7.9325 0.0000 C 0 0 3.1728 -8.4791 0.0000 N 0 0 3.8835 -8.0603 0.0000 N 0 0 3.6970 -7.2639 0.0000 C 0 0 4.2449 -6.6465 0.0000 C 0 0 5.0530 -6.8122 0.0000 C 0 0 5.6006 -6.1951 0.0000 C 0 0 5.3399 -5.4122 0.0000 C 0 0 4.5318 -5.2465 0.0000 C 0 0 3.9841 -5.8637 0.0000 N 0 0 3.1758 -5.6963 0.0000 C 0 0 2.7370 -6.1892 0.0000 O 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 2 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 243706 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 3.1206 -8.7717 0.0000 C 0 0 2.5154 -8.5083 0.0000 C 0 0 1.8018 -8.9223 0.0000 C 0 0 1.1876 -8.3717 0.0000 N 0 0 1.5214 -7.6173 0.0000 N 0 0 2.3341 -7.7106 0.0000 C 0 0 2.8841 -7.0952 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2414 -6.6484 0.0000 C 0 0 3.9834 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6260 -6.3115 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 2 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 244336 > 1 $$$$ SciTegic03261213292D 23 26 0 0 1 0 999 V2000 -1.6539 -2.8128 0.0000 O 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -1.8038 -1.2444 0.0000 C 0 0 -1.8063 -0.4194 0.0000 C 0 0 -1.0931 -0.0048 0.0000 C 0 0 -0.3774 -0.4150 0.0000 C 0 0 0.3371 -0.0017 0.0000 C 0 0 1.0525 -0.4132 0.0000 C 0 0 1.7958 -0.0720 0.0000 C 0 0 2.3477 -0.6852 0.0000 C 0 0 1.9348 -1.3996 0.0000 N 0 0 1.1280 -1.2277 0.0000 N 0 0 -0.3749 -1.2400 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 9 13 1 0 7 14 1 0 3 14 1 0 2 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 1 0 22 23 2 0 15 23 1 0 M END > 244768 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9833 -5.8647 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 2.3328 -7.7094 0.0000 C 0 0 1.5250 -7.5398 0.0000 C 0 0 0.9238 -8.0945 0.0000 C 0 0 0.2092 -7.6824 0.0000 C 0 0 0.3805 -6.8752 0.0000 N 0 0 1.2009 -6.7888 0.0000 N 0 0 2.6260 -6.3115 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 17 24 1 0 13 24 1 0 M END > 244866 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 2.7369 -6.1891 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2447 -6.6463 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 5.8864 -4.7937 0.0000 C 0 0 5.6245 -4.0108 0.0000 C 0 0 6.1060 -3.3497 0.0000 C 0 0 5.6140 -2.6875 0.0000 C 0 0 4.8321 -2.9508 0.0000 N 0 0 4.8410 -3.7758 0.0000 N 0 0 4.5316 -5.2465 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 20 24 1 0 18 25 1 0 14 25 1 0 M END > 244956 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 1.9296 0.5743 0.0000 C 0 0 1.7959 -0.0720 0.0000 C 0 0 2.3477 -0.6852 0.0000 C 0 0 1.9348 -1.3996 0.0000 N 0 0 1.1280 -1.2277 0.0000 N 0 0 1.0525 -0.4132 0.0000 C 0 0 0.3371 -0.0016 0.0000 C 0 0 -0.3774 -0.4150 0.0000 C 0 0 -1.0931 -0.0047 0.0000 C 0 0 -1.8063 -0.4194 0.0000 C 0 0 -1.8038 -1.2444 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -0.3749 -1.2400 0.0000 C 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.6539 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 2 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 23 24 2 0 16 24 1 0 M END > 245176 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 0.9970 -8.7504 0.0000 C 0 0 0.9238 -8.0945 0.0000 C 0 0 0.2092 -7.6823 0.0000 C 0 0 0.3805 -6.8752 0.0000 N 0 0 1.2009 -6.7888 0.0000 N 0 0 1.5250 -7.5398 0.0000 C 0 0 2.3328 -7.7094 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6260 -6.3115 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 2 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 245242 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 6.7655 -3.3465 0.0000 C 0 0 6.1057 -3.3497 0.0000 C 0 0 5.6136 -2.6875 0.0000 C 0 0 4.8319 -2.9508 0.0000 N 0 0 4.8407 -3.7758 0.0000 N 0 0 5.6241 -4.0108 0.0000 C 0 0 5.8860 -4.7935 0.0000 C 0 0 5.3395 -5.4121 0.0000 C 0 0 5.6001 -6.1947 0.0000 C 0 0 5.0526 -6.8118 0.0000 C 0 0 4.2444 -6.6461 0.0000 C 0 0 3.9838 -5.8634 0.0000 N 0 0 4.5313 -5.2464 0.0000 C 0 0 3.1756 -5.6960 0.0000 C 0 0 2.7367 -6.1889 0.0000 O 0 0 2.9159 -4.9125 0.0000 C 0 0 2.1077 -4.7452 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4689 0.0000 C 0 0 -0.3672 -2.8898 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1331 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 2 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 245314 > 1 $$$$ SciTegic03261213292D 22 25 0 0 1 0 999 V2000 -1.6539 -2.8128 0.0000 O 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -1.8038 -1.2444 0.0000 C 0 0 -1.8063 -0.4194 0.0000 C 0 0 -1.0931 -0.0047 0.0000 C 0 0 -0.3774 -0.4150 0.0000 C 0 0 -0.3749 -1.2400 0.0000 C 0 0 0.3361 -0.0002 0.0000 C 0 0 0.4107 0.8144 0.0000 N 0 0 1.2175 0.9870 0.0000 C 0 0 1.6310 0.2732 0.0000 C 0 0 1.0799 -0.3407 0.0000 S 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 3 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 9 13 1 0 2 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 17 21 1 0 21 22 2 0 14 22 1 0 M END > 245630 > 1 $$$$ SciTegic03261213292D 23 26 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9833 -5.8647 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 2.3341 -7.7105 0.0000 C 0 0 2.5154 -8.5082 0.0000 N 0 0 1.8018 -8.9223 0.0000 C 0 0 1.1876 -8.3717 0.0000 C 0 0 1.5214 -7.6173 0.0000 S 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 M END > 245708 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 2.7369 -6.1891 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2448 -6.6464 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 5.8877 -4.7949 0.0000 C 0 0 6.7009 -4.8827 0.0000 N 0 0 7.0298 -4.1262 0.0000 C 0 0 6.4118 -3.5797 0.0000 C 0 0 5.7011 -3.9984 0.0000 S 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 20 24 1 0 M END > 245768 > 1 $$$$ SciTegic03261213292D 23 26 0 0 1 0 999 V2000 2.2874 0.2052 0.0000 C 0 0 1.6310 0.2732 0.0000 C 0 0 1.2175 0.9870 0.0000 C 0 0 0.4107 0.8144 0.0000 N 0 0 0.3361 -0.0002 0.0000 C 0 0 1.0799 -0.3407 0.0000 S 0 0 -0.3774 -0.4150 0.0000 C 0 0 -1.0931 -0.0047 0.0000 C 0 0 -1.8063 -0.4194 0.0000 C 0 0 -1.8038 -1.2444 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -0.3749 -1.2400 0.0000 C 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.6539 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 2 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 1 0 22 23 2 0 15 23 1 0 M END > 245968 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 0.5423 -8.5104 0.0000 C 0 0 1.1876 -8.3717 0.0000 C 0 0 1.8019 -8.9223 0.0000 C 0 0 2.5154 -8.5083 0.0000 N 0 0 2.3341 -7.7106 0.0000 C 0 0 1.5214 -7.6173 0.0000 S 0 0 2.8841 -7.0952 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2414 -6.6484 0.0000 C 0 0 3.9834 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6260 -6.3115 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 2 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 246048 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 6.4750 -2.9227 0.0000 C 0 0 6.4118 -3.5797 0.0000 C 0 0 7.0298 -4.1262 0.0000 C 0 0 6.7009 -4.8827 0.0000 N 0 0 5.8877 -4.7949 0.0000 C 0 0 5.7011 -3.9984 0.0000 S 0 0 5.3398 -5.4122 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.5317 -5.2465 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 2 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 246108 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 -1.6539 -2.8128 0.0000 O 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.8102 -0.4203 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.2338 -1.2546 0.0000 N 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.9459 -1.6719 0.0000 C 0 0 -4.6637 -1.2653 0.0000 C 0 0 -5.3748 -1.6836 0.0000 C 0 0 -5.3681 -2.5085 0.0000 C 0 0 -4.6503 -2.9152 0.0000 C 0 0 -3.9393 -2.4969 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 4 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 2 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 23 24 2 0 16 24 1 0 M END > 246848 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.3398 -5.4122 0.0000 N 0 0 4.5317 -5.2465 0.0000 C 0 0 5.8877 -4.7949 0.0000 C 0 0 6.6961 -4.9591 0.0000 C 0 0 7.2427 -4.3413 0.0000 C 0 0 6.9809 -3.5589 0.0000 C 0 0 6.1724 -3.3945 0.0000 C 0 0 5.6258 -4.0125 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 M END > 246898 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 2.7369 -6.1891 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 3.9519 -8.0460 0.0000 N 0 0 3.6940 -7.2624 0.0000 C 0 0 3.4020 -8.6615 0.0000 C 0 0 3.6586 -9.4455 0.0000 C 0 0 3.1081 -10.0599 0.0000 C 0 0 2.3007 -9.8901 0.0000 C 0 0 2.0440 -9.1062 0.0000 C 0 0 2.5946 -8.4918 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 15 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 M END > 246932 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 -4.6450 -3.5752 0.0000 C 0 0 -4.6503 -2.9152 0.0000 C 0 0 -5.3682 -2.5085 0.0000 C 0 0 -5.3748 -1.6836 0.0000 C 0 0 -4.6637 -1.2653 0.0000 C 0 0 -3.9459 -1.6719 0.0000 C 0 0 -3.9393 -2.4968 0.0000 N 0 0 -3.2338 -1.2546 0.0000 N 0 0 -3.2391 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.0881 -1.6547 0.0000 N 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.6539 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 12 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 20 24 1 0 24 25 2 0 17 25 1 0 M END > 247032 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 -0.5181 -1.3220 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.8102 -0.4203 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.2338 -1.2546 0.0000 N 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.9459 -1.6719 0.0000 C 0 0 -4.6637 -1.2653 0.0000 C 0 0 -5.3748 -1.6836 0.0000 C 0 0 -5.3681 -2.5085 0.0000 C 0 0 -4.6503 -2.9152 0.0000 C 0 0 -3.9393 -2.4969 0.0000 N 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.6539 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 3 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 20 24 1 0 24 25 2 0 17 25 1 0 M END > 247250 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 -0.5182 -1.3220 0.0000 C 0 0 -1.0882 -1.6547 0.0000 N 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.8103 -0.4202 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.2338 -1.2546 0.0000 N 0 0 -2.5167 -1.6623 0.0000 C 0 0 -3.9459 -1.6719 0.0000 C 0 0 -4.6638 -1.2653 0.0000 C 0 0 -5.3749 -1.6835 0.0000 C 0 0 -5.3682 -2.5085 0.0000 C 0 0 -4.6504 -2.9152 0.0000 C 0 0 -4.6451 -3.5752 0.0000 C 0 0 -3.9393 -2.4968 0.0000 N 0 0 -1.0840 -2.4802 0.0000 C 0 0 -1.6540 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 3 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 9 15 1 0 2 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 21 25 1 0 25 26 2 0 18 26 1 0 M END > 247450 > 1 $$$$ SciTegic03261213292D 24 26 0 0 1 0 999 V2000 6.2029 -7.0304 0.0000 C 0 0 5.6781 -6.6307 0.0000 N 0 0 4.9434 -7.0049 0.0000 C 0 0 4.1926 -6.6638 0.0000 C 0 0 3.9824 -5.8623 0.0000 N 0 0 4.4911 -5.2082 0.0000 C 0 0 5.3154 -5.1898 0.0000 C 0 0 5.8436 -5.8229 0.0000 C 0 0 5.6588 -4.4385 0.0000 C 0 0 6.3154 -4.3756 0.0000 O 0 0 5.2761 -3.9012 0.0000 N 0 0 3.1746 -5.6950 0.0000 C 0 0 2.7360 -6.1876 0.0000 O 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 2 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 5 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 247646 > 1 $$$$ SciTegic03261213292D 25 27 0 0 1 0 999 V2000 5.3487 -7.7312 0.0000 C 0 0 4.7079 -7.8891 0.0000 C 0 0 4.5242 -8.5230 0.0000 O 0 0 4.1355 -7.2927 0.0000 N 0 0 4.4225 -6.5191 0.0000 C 0 0 3.9966 -5.8126 0.0000 C 0 0 3.1758 -5.6963 0.0000 N 0 0 2.5845 -6.2774 0.0000 C 0 0 2.6617 -7.0988 0.0000 C 0 0 3.3518 -7.5506 0.0000 C 0 0 1.9547 -7.5269 0.0000 C 0 0 1.9679 -8.1868 0.0000 O 0 0 1.3763 -7.2086 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 3.3551 -4.4199 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 4 10 1 0 9 11 1 0 11 12 2 0 11 13 1 0 7 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 247782 > 1 $$$$ SciTegic03261213292D 23 25 0 0 1 0 999 V2000 1.8462 -0.7531 0.0000 C 0 0 1.2031 -0.9006 0.0000 N 0 0 0.6408 -0.2966 0.0000 C 0 0 0.8345 0.3342 0.0000 O 0 0 -0.1645 -0.4813 0.0000 C 0 0 -0.6808 0.1619 0.0000 C 0 0 -1.5055 0.1595 0.0000 N 0 0 -1.7936 0.7531 0.0000 C 0 0 -2.0178 -0.4870 0.0000 C 0 0 -1.8318 -1.2904 0.0000 C 0 0 -1.0876 -1.6552 0.0000 N 0 0 -0.3456 -1.2858 0.0000 C 0 0 -1.0834 -2.4804 0.0000 C 0 0 -1.6533 -2.8130 0.0000 O 0 0 -0.3670 -2.8898 0.0000 C 0 0 -0.3672 -3.7118 0.0000 C 0 0 0.3545 -4.1330 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 1.8483 -3.9629 0.0000 N 0 0 2.3296 -3.2914 0.0000 N 0 0 1.8486 -2.6397 0.0000 N 0 0 1.0666 -2.8902 0.0000 C 0 0 0.3549 -2.4690 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 5 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 1 0 22 23 2 0 15 23 1 0 M END > 247968 > 1 $$$$ SciTegic03261213292D 24 26 0 0 1 0 999 V2000 0.6650 -7.4629 0.0000 C 0 0 1.2309 -7.1234 0.0000 N 0 0 1.9528 -7.5236 0.0000 C 0 0 1.9640 -8.1835 0.0000 O 0 0 2.6615 -7.0984 0.0000 C 0 0 3.3517 -7.5502 0.0000 C 0 0 4.1352 -7.2923 0.0000 N 0 0 4.5931 -7.7676 0.0000 C 0 0 4.4222 -6.5188 0.0000 C 0 0 3.9964 -5.8124 0.0000 C 0 0 3.1756 -5.6961 0.0000 N 0 0 2.5843 -6.2771 0.0000 C 0 0 2.9159 -4.9126 0.0000 C 0 0 3.3548 -4.4197 0.0000 O 0 0 2.1077 -4.7452 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3298 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4689 0.0000 C 0 0 -0.3672 -2.8898 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1331 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 5 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 248016 > 1 $$$$ SciTegic03261213292D 25 27 0 0 1 0 999 V2000 5.4466 -3.1656 0.0000 C 0 0 5.1749 -3.7667 0.0000 N 0 0 5.6557 -4.4371 0.0000 C 0 0 6.3121 -4.3722 0.0000 O 0 0 5.3154 -5.1898 0.0000 C 0 0 5.8436 -5.8229 0.0000 C 0 0 5.6781 -6.6307 0.0000 N 0 0 6.2029 -7.0304 0.0000 C 0 0 4.9434 -7.0049 0.0000 C 0 0 4.1926 -6.6638 0.0000 C 0 0 3.9824 -5.8623 0.0000 N 0 0 4.4911 -5.2082 0.0000 C 0 0 3.1746 -5.6950 0.0000 C 0 0 2.7360 -6.1876 0.0000 O 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 5 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 248098 > 1 $$$$ SciTegic03261213292D 25 27 0 0 1 0 999 V2000 1.8464 -0.7526 0.0000 C 0 0 1.2031 -0.9002 0.0000 N 0 0 0.6407 -0.2960 0.0000 C 0 0 0.8344 0.3348 0.0000 O 0 0 -0.1648 -0.4808 0.0000 C 0 0 -0.6811 0.1627 0.0000 C 0 0 -1.5060 0.1601 0.0000 N 0 0 -2.0183 -0.4864 0.0000 C 0 0 -1.8323 -1.2901 0.0000 C 0 0 -1.0880 -1.6549 0.0000 N 0 0 -0.3458 -1.2855 0.0000 C 0 0 -1.0837 -2.4802 0.0000 C 0 0 -1.6537 -2.8129 0.0000 O 0 0 -0.3672 -2.8898 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1331 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4689 0.0000 C 0 0 -1.8683 0.9029 0.0000 C 0 0 -2.5266 0.9492 0.0000 O 0 0 -1.4992 1.4498 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 5 11 1 0 10 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 17 21 1 0 21 22 2 0 14 22 1 0 7 23 1 0 23 24 2 0 23 25 1 0 M END > 248206 > 1 $$$$ SciTegic03261213292D 23 25 0 0 1 0 999 V2000 4.0435 -8.5991 0.0000 C 0 0 4.2451 -7.9706 0.0000 N 0 0 3.7576 -7.3051 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 2 0 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.0255 -6.8877 0.0000 C 0 0 1 0 0 0 5.0287 -7.7127 0.0000 C 0 0 5.6855 -6.3944 0.0000 C 0 0 5.6081 -5.7390 0.0000 O 0 0 6.2921 -6.6547 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 6 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 4 19 1 0 19 20 1 0 2 20 1 0 19 21 1 6 21 22 2 0 21 23 1 0 M END > 248434 > 1 $$$$ SciTegic03261213292D 24 26 0 0 1 0 999 V2000 6.9753 -6.3323 0.0000 C 0 0 6.4450 -6.7253 0.0000 N 0 0 5.6876 -6.3971 0.0000 C 0 0 5.6122 -5.7415 0.0000 O 0 0 5.0255 -6.8877 0.0000 C 0 0 2 0 0 0 5.0287 -7.7127 0.0000 C 0 0 4.2451 -7.9706 0.0000 N 0 0 4.0435 -8.5991 0.0000 C 0 0 3.7576 -7.3051 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 2 0 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 3 1 6 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 5 10 1 0 10 11 1 6 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 248508 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 -6.1541 -1.6016 0.0000 C 0 0 -5.5133 -1.4438 0.0000 N 0 0 -5.3298 -0.8098 0.0000 C 0 0 -4.9412 -2.0388 0.0000 C 0 0 -4.1397 -1.8413 0.0000 C 0 0 -3.5670 -2.4351 0.0000 C 0 0 -2.7663 -2.2362 0.0000 C 0 0 -2.5398 -1.4459 0.0000 C 0 0 -3.1111 -0.8494 0.0000 N 0 0 -3.9117 -1.0484 0.0000 C 0 0 -1.7570 -1.1838 0.0000 C 0 0 -1.5044 -0.3985 0.0000 C 0 0 -0.6794 -0.3960 0.0000 C 0 0 -0.4222 -1.1798 0.0000 C 0 0 -1.0882 -1.6547 0.0000 N 0 0 -1.0840 -2.4802 0.0000 C 0 0 -1.6540 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 11 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 21 25 1 0 25 26 2 0 18 26 1 0 M END > 248816 > 1 $$$$ SciTegic03261213292D 22 24 0 0 1 0 999 V2000 5.4873 -7.7585 0.0000 C 0 0 5.6876 -7.1296 0.0000 N 0 0 6.3324 -6.9889 0.0000 C 0 0 5.1331 -6.5202 0.0000 C 0 0 2 0 0 0 4.3133 -6.6124 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.5813 -5.3048 0.0000 C 0 0 5.2988 -5.7120 0.0000 C 0 0 1 0 0 0 5.8996 -5.4392 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 4 2 1 6 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 4 8 1 0 8 9 1 1 6 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 249346 > 1 $$$$ SciTegic03261213292D 21 23 0 0 1 0 999 V2000 6.2650 -1.0667 0.0000 C 0 0 6.3292 -1.7236 0.0000 N 0 0 6.9303 -1.9964 0.0000 C 0 0 5.6591 -2.2035 0.0000 C 0 0 2 0 0 0 4.8768 -1.9415 0.0000 C 0 0 4.3979 -2.6048 0.0000 N 0 0 4.8649 -3.2764 0.0000 C 0 0 5.6517 -3.0285 0.0000 C 0 0 1 0 0 0 6.1823 -3.4213 0.0000 O 0 0 3.5725 -2.5992 0.0000 C 0 0 3.2465 -2.0251 0.0000 O 0 0 3.1543 -3.3109 0.0000 C 0 0 2.3301 -3.3054 0.0000 N 0 0 1.8504 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3566 -4.1326 0.0000 C 0 0 -0.3665 -3.7132 0.0000 C 0 0 -0.3685 -2.8909 0.0000 C 0 0 0.3525 -2.4679 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6347 0.0000 N 0 0 1 2 1 0 2 3 1 0 4 2 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 4 8 1 0 8 9 1 6 6 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 15 20 1 0 20 21 2 0 13 21 1 0 M END > 249442 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 5.5784 -7.0075 0.0000 O 0 0 5.1332 -6.5202 0.0000 C 0 0 2 0 0 0 4.3134 -6.6124 0.0000 C 0 0 3.9841 -5.8636 0.0000 N 0 0 4.5814 -5.3048 0.0000 C 0 0 5.2989 -5.7120 0.0000 C 0 0 1 0 0 0 6.0503 -5.3708 0.0000 N 0 0 6.7845 -5.7258 0.0000 C 0 0 7.3481 -5.1234 0.0000 C 0 0 6.9494 -4.4011 0.0000 C 0 0 6.1392 -4.5572 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 2 6 1 0 6 7 1 1 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 7 11 1 0 4 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 249666 > 1 $$$$ SciTegic03261213292D 23 26 0 0 1 0 999 V2000 4.4961 -7.1476 0.0000 O 0 0 3.9606 -6.7617 0.0000 C 0 0 2 0 0 0 3.9575 -5.9367 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6896 -6.3540 0.0000 C 0 0 3.1771 -7.0196 0.0000 C 0 0 1 0 0 0 2.9250 -7.8056 0.0000 N 0 0 3.3624 -8.4937 0.0000 C 0 0 2.8292 -9.1233 0.0000 C 0 0 2.0657 -8.8106 0.0000 C 0 0 2.1270 -7.9879 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 2 6 1 0 6 7 1 6 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 7 11 1 0 4 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 249706 > 1 $$$$ SciTegic03261213292D 23 26 0 0 1 0 999 V2000 6.1963 -1.8204 0.0000 O 0 0 5.6588 -2.2036 0.0000 C 0 0 2 0 0 0 4.8766 -1.9416 0.0000 C 0 0 4.3977 -2.6049 0.0000 N 0 0 4.8647 -3.2764 0.0000 C 0 0 5.6515 -3.0285 0.0000 C 0 0 1 0 0 0 6.3150 -3.5196 0.0000 N 0 0 7.1071 -3.3263 0.0000 C 0 0 7.5320 -4.0334 0.0000 C 0 0 6.9908 -4.6562 0.0000 C 0 0 6.2314 -4.3339 0.0000 C 0 0 3.5723 -2.5992 0.0000 C 0 0 3.2464 -2.0252 0.0000 O 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 2 6 1 0 6 7 1 6 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 7 11 1 0 4 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 17 22 1 0 22 23 2 0 15 23 1 0 M END > 249752 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 5.5785 -7.0075 0.0000 O 0 0 5.1332 -6.5203 0.0000 C 0 0 2 0 0 0 4.3134 -6.6125 0.0000 C 0 0 3.9841 -5.8637 0.0000 N 0 0 4.5814 -5.3048 0.0000 C 0 0 5.2989 -5.7121 0.0000 C 0 0 1 0 0 0 6.0504 -5.3709 0.0000 N 0 0 6.7530 -5.7980 0.0000 C 0 0 7.4764 -5.4015 0.0000 C 0 0 7.4947 -4.5766 0.0000 O 0 0 6.7895 -4.1485 0.0000 C 0 0 6.0661 -4.5451 0.0000 C 0 0 3.1758 -5.6963 0.0000 C 0 0 2.7370 -6.1892 0.0000 O 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 2 6 1 0 6 7 1 1 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 12 1 0 4 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 249990 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 4.4961 -7.1476 0.0000 O 0 0 3.9607 -6.7618 0.0000 C 0 0 2 0 0 0 3.9576 -5.9368 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6896 -6.3541 0.0000 C 0 0 3.1771 -7.0197 0.0000 C 0 0 1 0 0 0 2.9250 -7.8057 0.0000 N 0 0 3.4305 -8.4542 0.0000 C 0 0 3.1202 -9.2186 0.0000 C 0 0 2.3030 -9.3320 0.0000 O 0 0 1.7962 -8.6810 0.0000 C 0 0 2.1066 -7.9167 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 2 6 1 0 6 7 1 6 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 12 1 0 4 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 250046 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 6.1962 -1.8204 0.0000 O 0 0 5.6588 -2.2036 0.0000 C 0 0 2 0 0 0 4.8765 -1.9417 0.0000 C 0 0 4.3976 -2.6049 0.0000 N 0 0 4.8646 -3.2764 0.0000 C 0 0 5.6515 -3.0285 0.0000 C 0 0 1 0 0 0 6.3149 -3.5196 0.0000 N 0 0 7.0914 -3.2491 0.0000 C 0 0 7.7156 -3.7884 0.0000 C 0 0 7.5607 -4.5988 0.0000 O 0 0 6.7815 -4.8697 0.0000 C 0 0 6.1572 -4.3304 0.0000 C 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0252 0.0000 O 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 2 6 1 0 6 7 1 6 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 12 1 0 4 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 18 23 1 0 23 24 2 0 16 24 1 0 M END > 250106 > 1 $$$$ SciTegic03261213292D 23 26 0 0 1 0 999 V2000 -1.8938 0.1341 0.0000 O 0 0 -1.5043 -0.3987 0.0000 C 0 0 2 0 0 0 -1.7568 -1.1840 0.0000 C 0 0 -1.0880 -1.6548 0.0000 N 0 0 -0.4221 -1.1800 0.0000 C 0 0 -0.6793 -0.3962 0.0000 C 0 0 1 0 0 0 -0.1962 0.2730 0.0000 N 0 0 -0.4760 1.0461 0.0000 C 0 0 0.0559 1.6767 0.0000 C 0 0 0.8679 1.5314 0.0000 O 0 0 1.1481 0.7556 0.0000 C 0 0 0.6162 0.1250 0.0000 C 0 0 -1.0838 -2.4802 0.0000 C 0 0 -1.6537 -2.8129 0.0000 O 0 0 -0.3672 -2.8898 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1331 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4689 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 2 6 1 0 6 7 1 6 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 12 1 0 4 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 1 0 22 23 2 0 15 23 1 0 M END > 250256 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 6.6002 -8.4475 0.0000 C 0 0 6.0373 -8.1030 0.0000 N 0 0 5.3125 -8.4970 0.0000 C 0 0 4.6088 -8.0664 0.0000 C 0 0 4.6303 -7.2444 0.0000 N 0 0 5.3547 -6.8476 0.0000 C 0 0 6.0584 -7.2782 0.0000 C 0 0 3.9607 -6.7618 0.0000 C 0 0 2 0 0 0 3.9576 -5.9368 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6897 -6.3541 0.0000 C 0 0 3.1771 -7.0197 0.0000 C 0 0 1 0 0 0 2.9755 -7.6482 0.0000 O 0 0 2.9161 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 2 7 1 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 8 12 1 0 12 13 1 6 10 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 250412 > 1 $$$$ SciTegic03261213292D 23 25 0 0 1 0 999 V2000 4.7582 -3.7591 0.0000 C 0 0 4.6942 -4.4160 0.0000 N 0 0 4.0932 -4.6887 0.0000 C 0 0 5.3652 -4.8966 0.0000 C 0 0 5.2988 -5.7120 0.0000 C 0 0 5.8293 -6.1044 0.0000 O 0 0 5.1331 -6.5202 0.0000 C 0 0 4.3133 -6.6124 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.5813 -5.3048 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 10 1 0 9 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 251160 > 1 $$$$ SciTegic03261213292D 22 24 0 0 1 0 999 V2000 4.7141 -4.8250 0.0000 C 0 0 4.7891 -4.1692 0.0000 N 0 0 4.2585 -3.7766 0.0000 C 0 0 5.5460 -3.8399 0.0000 C 0 0 5.6517 -3.0285 0.0000 C 0 0 6.2529 -2.7559 0.0000 O 0 0 5.6591 -2.2035 0.0000 C 0 0 4.8768 -1.9415 0.0000 C 0 0 4.3979 -2.6048 0.0000 N 0 0 4.8649 -3.2764 0.0000 C 0 0 3.5725 -2.5992 0.0000 C 0 0 3.2465 -2.0251 0.0000 O 0 0 3.1543 -3.3109 0.0000 C 0 0 2.3301 -3.3054 0.0000 N 0 0 1.8504 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3566 -4.1326 0.0000 C 0 0 -0.3665 -3.7132 0.0000 C 0 0 -0.3685 -2.8909 0.0000 C 0 0 0.3525 -2.4679 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6347 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 10 1 0 9 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 16 21 1 0 21 22 2 0 14 22 1 0 M END > 251220 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 5.8295 -6.1045 0.0000 O 0 0 5.2989 -5.7121 0.0000 C 0 0 5.3653 -4.8966 0.0000 C 0 0 4.6943 -4.4161 0.0000 N 0 0 4.6873 -3.5986 0.0000 C 0 0 3.8977 -3.3597 0.0000 C 0 0 3.4265 -4.0368 0.0000 C 0 0 3.9250 -4.6942 0.0000 C 0 0 5.1332 -6.5203 0.0000 C 0 0 4.3134 -6.6125 0.0000 C 0 0 3.9841 -5.8637 0.0000 N 0 0 4.5814 -5.3048 0.0000 C 0 0 3.1758 -5.6963 0.0000 C 0 0 2.7370 -6.1892 0.0000 O 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 4 8 1 0 2 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 2 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 251388 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 3.6283 -7.5014 0.0000 O 0 0 3.1771 -7.0197 0.0000 C 0 0 2.3748 -7.1801 0.0000 C 0 0 1.8200 -6.5689 0.0000 N 0 0 1.0071 -6.6565 0.0000 C 0 0 0.6785 -5.8998 0.0000 C 0 0 1.2967 -5.3535 0.0000 C 0 0 2.0074 -5.7727 0.0000 C 0 0 3.9607 -6.7618 0.0000 C 0 0 3.9576 -5.9368 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6896 -6.3541 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 4 8 1 0 2 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 2 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 251406 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 6.2525 -2.7559 0.0000 O 0 0 5.6515 -3.0285 0.0000 C 0 0 5.5457 -3.8398 0.0000 C 0 0 4.7888 -4.1691 0.0000 N 0 0 4.6107 -4.9671 0.0000 C 0 0 3.7886 -5.0352 0.0000 C 0 0 3.4697 -4.2744 0.0000 C 0 0 4.0948 -3.7359 0.0000 C 0 0 5.6588 -2.2036 0.0000 C 0 0 4.8765 -1.9417 0.0000 C 0 0 4.3976 -2.6049 0.0000 N 0 0 4.8646 -3.2764 0.0000 C 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0252 0.0000 O 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 4 8 1 0 2 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 2 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 18 23 1 0 23 24 2 0 16 24 1 0 M END > 251438 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 5.8294 -6.1045 0.0000 O 0 0 5.2988 -5.7120 0.0000 C 0 0 5.3653 -4.8966 0.0000 C 0 0 4.6943 -4.4161 0.0000 N 0 0 4.7640 -3.5944 0.0000 C 0 0 4.0871 -3.1229 0.0000 C 0 0 3.3403 -3.4735 0.0000 O 0 0 3.2704 -4.2955 0.0000 C 0 0 3.9474 -4.7670 0.0000 C 0 0 5.1331 -6.5202 0.0000 C 0 0 4.3134 -6.6124 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.5814 -5.3048 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 4 9 1 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 2 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 251606 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 3.6283 -7.5014 0.0000 O 0 0 3.1771 -7.0197 0.0000 C 0 0 2.3748 -7.1801 0.0000 C 0 0 1.8200 -6.5689 0.0000 N 0 0 1.0118 -6.7332 0.0000 C 0 0 0.4653 -6.1153 0.0000 C 0 0 0.7272 -5.3330 0.0000 O 0 0 1.5357 -5.1686 0.0000 C 0 0 2.0822 -5.7866 0.0000 C 0 0 3.9607 -6.7618 0.0000 C 0 0 3.9576 -5.9368 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6896 -6.3541 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 4 9 1 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 2 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 251632 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 6.2525 -2.7559 0.0000 O 0 0 5.6514 -3.0285 0.0000 C 0 0 5.5457 -3.8398 0.0000 C 0 0 4.7888 -4.1691 0.0000 N 0 0 4.6850 -4.9872 0.0000 C 0 0 3.9242 -5.3064 0.0000 C 0 0 3.2674 -4.8072 0.0000 O 0 0 3.3713 -3.9887 0.0000 C 0 0 4.1320 -3.6695 0.0000 C 0 0 5.6587 -2.2036 0.0000 C 0 0 4.8765 -1.9417 0.0000 C 0 0 4.3976 -2.6049 0.0000 N 0 0 4.8646 -3.2765 0.0000 C 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 4 9 1 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 2 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 2 0 17 25 1 0 M END > 251674 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 2.0253 2.0076 0.0000 C 0 0 1.6287 1.4800 0.0000 N 0 0 1.9519 0.7209 0.0000 C 0 0 1.4561 0.0616 0.0000 C 0 0 0.6376 0.1612 0.0000 N 0 0 0.1329 -0.4920 0.0000 C 0 0 -0.6794 -0.3960 0.0000 C 0 0 -0.9592 0.2018 0.0000 O 0 0 -1.5044 -0.3984 0.0000 C 0 0 -1.7570 -1.1838 0.0000 C 0 0 -1.0882 -1.6547 0.0000 N 0 0 -0.4222 -1.1798 0.0000 C 0 0 -1.0840 -2.4802 0.0000 C 0 0 -1.6540 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 0.3140 0.9203 0.0000 C 0 0 0.8097 1.5797 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 1 0 22 23 2 0 15 23 1 0 5 24 1 0 24 25 1 0 2 25 1 0 M END > 251898 > 1 $$$$ SciTegic03261213292D 23 26 0 0 1 0 999 V2000 -1.6539 -2.8128 0.0000 O 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -0.3749 -1.2400 0.0000 C 0 0 -0.3774 -0.4150 0.0000 C 0 0 -1.0931 -0.0047 0.0000 N 0 0 -1.8063 -0.4194 0.0000 C 0 0 -1.8038 -1.2444 0.0000 C 0 0 -2.5174 -1.6591 0.0000 C 0 0 -2.5163 -2.4842 0.0000 C 0 0 -3.2301 -2.8978 0.0000 C 0 0 -3.9452 -2.4862 0.0000 C 0 0 -3.9464 -1.6613 0.0000 C 0 0 -3.2325 -1.2478 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 3 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 2 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 1 0 22 23 2 0 15 23 1 0 M END > 252274 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6260 -6.3114 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 3.6916 -7.2635 0.0000 N 0 0 4.2413 -6.6483 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 4.5333 -5.2492 0.0000 C 0 0 4.2766 -4.4652 0.0000 C 0 0 4.8273 -3.8508 0.0000 C 0 0 5.6345 -4.0205 0.0000 C 0 0 5.8913 -4.8046 0.0000 C 0 0 5.3406 -5.4189 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 252330 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 2.7369 -6.1891 0.0000 O 0 0 3.1757 -5.6961 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9839 -5.8635 0.0000 N 0 0 4.5316 -5.2465 0.0000 C 0 0 5.3397 -5.4121 0.0000 C 0 0 5.6004 -6.1949 0.0000 N 0 0 5.0528 -6.8120 0.0000 C 0 0 4.2447 -6.6463 0.0000 C 0 0 3.6968 -7.2637 0.0000 C 0 0 2.8884 -7.0994 0.0000 C 0 0 2.3418 -7.7172 0.0000 C 0 0 2.6037 -8.4996 0.0000 C 0 0 3.4121 -8.6640 0.0000 C 0 0 3.9586 -8.0460 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 M END > 252380 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 -5.2318 -2.5685 0.0000 C 0 0 -4.6603 -2.8986 0.0000 O 0 0 -3.9452 -2.4862 0.0000 C 0 0 -3.2301 -2.8978 0.0000 C 0 0 -2.5163 -2.4842 0.0000 C 0 0 -2.5174 -1.6591 0.0000 C 0 0 -3.2325 -1.2478 0.0000 C 0 0 -3.9464 -1.6613 0.0000 C 0 0 -1.8038 -1.2444 0.0000 C 0 0 -1.8063 -0.4194 0.0000 C 0 0 -1.0931 -0.0047 0.0000 N 0 0 -0.3774 -0.4150 0.0000 C 0 0 -0.3749 -1.2400 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.6539 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 20 24 1 0 24 25 2 0 17 25 1 0 M END > 252874 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 -1.0952 0.6552 0.0000 C 0 0 -1.0931 -0.0047 0.0000 N 0 0 -1.8063 -0.4194 0.0000 C 0 0 -1.8038 -1.2444 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -0.3749 -1.2400 0.0000 C 0 0 -0.3774 -0.4150 0.0000 C 0 0 0.3361 -0.0002 0.0000 C 0 0 1.0525 -0.4094 0.0000 C 0 0 1.7651 0.0065 0.0000 C 0 0 1.7612 0.8315 0.0000 C 0 0 1.0449 1.2405 0.0000 C 0 0 0.3323 0.8248 0.0000 C 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.6539 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 2 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 5 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 23 24 2 0 16 24 1 0 M END > 253228 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 6.2470 -6.3274 0.0000 C 0 0 5.6005 -6.1950 0.0000 N 0 0 5.0529 -6.8121 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.5317 -5.2465 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 5.8877 -4.7949 0.0000 C 0 0 5.6283 -4.0116 0.0000 C 0 0 6.1769 -3.3954 0.0000 C 0 0 6.9848 -3.5624 0.0000 C 0 0 7.2441 -4.3455 0.0000 C 0 0 6.6956 -4.9617 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 2 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 5 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 253292 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 -0.5274 1.1535 0.0000 C 0 0 -1.0975 0.8207 0.0000 C 0 0 -1.6704 1.1482 0.0000 O 0 0 -1.0932 -0.0047 0.0000 N 0 0 -1.8064 -0.4194 0.0000 C 0 0 -1.8039 -1.2443 0.0000 C 0 0 -1.0882 -1.6547 0.0000 N 0 0 -0.3749 -1.2400 0.0000 C 0 0 -0.3774 -0.4150 0.0000 C 0 0 0.3361 -0.0002 0.0000 C 0 0 1.0525 -0.4093 0.0000 C 0 0 1.7651 0.0065 0.0000 C 0 0 1.7612 0.8315 0.0000 C 0 0 1.0449 1.2406 0.0000 C 0 0 0.3323 0.8249 0.0000 C 0 0 -1.0840 -2.4802 0.0000 C 0 0 -1.6540 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 4 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 7 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 21 25 1 0 25 26 2 0 18 26 1 0 M END > 253446 > 1 $$$$ SciTegic03261213292D 29 32 0 0 1 0 999 V2000 4.6633 -2.9441 0.0000 C 0 0 5.0996 -2.4490 0.0000 C 0 0 4.8888 -1.8235 0.0000 O 0 0 5.9088 -2.6123 0.0000 N 0 0 6.1724 -3.3945 0.0000 C 0 0 1 0 0 0 6.9809 -3.5589 0.0000 C 0 0 7.2427 -4.3413 0.0000 C 0 0 6.6961 -4.9591 0.0000 O 0 0 5.8877 -4.7949 0.0000 C 0 0 2 0 0 0 5.6258 -4.0125 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 10 1 0 9 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 15 29 2 0 11 29 1 0 M END > 256398 > 1 $$$$ SciTegic03261213292D 29 32 0 0 1 0 999 V2000 4.9213 -9.1144 0.0000 C 0 0 4.4849 -9.6095 0.0000 C 0 0 4.6957 -10.2350 0.0000 O 0 0 3.6757 -9.4462 0.0000 N 0 0 3.4122 -8.6640 0.0000 C 0 0 2 0 0 0 2.6037 -8.4996 0.0000 C 0 0 2.3418 -7.7173 0.0000 C 0 0 2.8884 -7.0994 0.0000 O 0 0 3.6968 -7.2638 0.0000 C 0 0 1 0 0 0 3.9587 -8.0460 0.0000 C 0 0 4.2447 -6.6463 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 10 1 0 9 11 1 6 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 M END > 256764 > 1 $$$$ SciTegic03261213292D 33 36 0 0 1 0 999 V2000 4.6957 -10.2351 0.0000 C 0 0 4.4850 -9.6096 0.0000 C 0 0 3.6758 -9.4463 0.0000 N 0 0 3.1313 -10.0666 0.0000 C 0 0 3.3427 -10.6919 0.0000 C 0 0 3.4122 -8.6641 0.0000 C 0 0 2 0 0 0 2.6037 -8.4997 0.0000 C 0 0 2.3418 -7.7173 0.0000 C 0 0 1 0 0 0 2.8885 -7.0994 0.0000 O 0 0 3.6969 -7.2638 0.0000 C 0 0 1 0 0 0 3.9587 -8.0461 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.5332 -7.5513 0.0000 C 0 0 1.3247 -6.9251 0.0000 C 0 0 1.0951 -8.0449 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 3 1 6 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 6 11 1 0 10 12 1 6 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 22 30 1 0 25 30 1 0 8 31 1 6 31 32 1 0 31 33 1 0 M END > 256784 > 1 $$$$ SciTegic03261213292D 32 35 0 0 1 0 999 V2000 4.3228 -9.5768 0.0000 C 0 0 3.6758 -9.4463 0.0000 C 0 0 3.2394 -9.9415 0.0000 C 0 0 3.4122 -8.6641 0.0000 C 0 0 1 0 0 0 2.6037 -8.4997 0.0000 C 0 0 2.3418 -7.7173 0.0000 C 0 0 2 0 0 0 2.8885 -7.0994 0.0000 C 0 0 3.6969 -7.2638 0.0000 C 0 0 2 0 0 0 3.9587 -8.0461 0.0000 O 0 0 4.2448 -6.6464 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.5326 -7.5547 0.0000 N 0 0 0.9866 -8.1736 0.0000 C 0 0 0.3396 -8.0435 0.0000 O 0 0 1.1973 -8.7992 0.0000 C 0 0 1 2 1 0 2 3 1 0 4 2 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 4 9 1 0 8 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 6 29 1 1 29 30 1 0 30 31 2 0 30 32 1 0 M END > 256810 > 1 $$$$ SciTegic03261213292D 30 33 0 0 1 0 999 V2000 4.8888 -1.8235 0.0000 C 0 0 5.0996 -2.4490 0.0000 C 0 0 5.9088 -2.6123 0.0000 N 0 0 6.4533 -1.9919 0.0000 C 0 0 6.2418 -1.3667 0.0000 C 0 0 6.1724 -3.3945 0.0000 C 0 0 2 0 0 0 6.9809 -3.5589 0.0000 C 0 0 7.2427 -4.3413 0.0000 C 0 0 6.6961 -4.9591 0.0000 O 0 0 5.8877 -4.7949 0.0000 C 0 0 1 0 0 0 5.6258 -4.0125 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 3 1 6 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 6 11 1 0 10 12 1 6 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 16 30 2 0 12 30 1 0 M END > 256846 > 1 $$$$ SciTegic03261213292D 32 35 0 0 1 0 999 V2000 5.2619 -2.4817 0.0000 C 0 0 5.9088 -2.6123 0.0000 C 0 0 6.3452 -2.1172 0.0000 C 0 0 6.1724 -3.3945 0.0000 C 0 0 1 0 0 0 6.9809 -3.5589 0.0000 C 0 0 7.2427 -4.3413 0.0000 C 0 0 2 0 0 0 6.6961 -4.9591 0.0000 C 0 0 5.8877 -4.7949 0.0000 C 0 0 2 0 0 0 5.6258 -4.0125 0.0000 O 0 0 5.3398 -5.4122 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 8.0520 -4.5040 0.0000 N 0 0 8.5980 -3.8850 0.0000 C 0 0 9.2449 -4.0151 0.0000 O 0 0 8.3874 -3.2595 0.0000 C 0 0 1 2 1 0 2 3 1 0 4 2 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 4 9 1 0 8 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 14 28 2 0 10 28 1 0 6 29 1 1 29 30 1 0 30 31 2 0 30 32 1 0 M END > 256888 > 1 $$$$ SciTegic03261213292D 30 33 0 0 1 0 999 V2000 8.4829 -4.0100 0.0000 C 0 0 8.0465 -4.5053 0.0000 C 0 0 8.3098 -5.2877 0.0000 N 0 0 9.1192 -5.4491 0.0000 C 0 0 9.5549 -4.9534 0.0000 C 0 0 7.7641 -5.9071 0.0000 C 0 0 2 0 0 0 8.0260 -6.6894 0.0000 C 0 0 7.4794 -7.3074 0.0000 C 0 0 6.6709 -7.1430 0.0000 O 0 0 6.4090 -6.3607 0.0000 C 0 0 1 0 0 0 6.9557 -5.7428 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 3 1 6 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 6 11 1 0 10 12 1 6 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 15 29 1 0 29 30 2 0 12 30 1 0 M END > 256952 > 1 $$$$ SciTegic03261213292D 33 36 0 0 1 0 999 V2000 8.4829 -4.0100 0.0000 C 0 0 8.0465 -4.5053 0.0000 C 0 0 8.3098 -5.2877 0.0000 N 0 0 9.1192 -5.4491 0.0000 C 0 0 9.5549 -4.9534 0.0000 C 0 0 7.7641 -5.9071 0.0000 C 0 0 2 0 0 0 8.0260 -6.6894 0.0000 C 0 0 7.4794 -7.3074 0.0000 C 0 0 1 0 0 0 6.6709 -7.1430 0.0000 O 0 0 6.4090 -6.3607 0.0000 C 0 0 1 0 0 0 6.9557 -5.7428 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 7.7398 -8.0907 0.0000 C 0 0 7.3018 -8.5844 0.0000 C 0 0 8.3864 -8.2233 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 3 1 6 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 6 11 1 0 10 12 1 6 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 15 29 1 0 29 30 2 0 12 30 1 0 8 31 1 6 31 32 1 0 31 33 1 0 M END > 257040 > 1 $$$$ SciTegic03261213292D 32 35 0 0 1 0 999 V2000 8.0995 -4.6622 0.0000 C 0 0 8.3099 -5.2877 0.0000 C 0 0 8.9568 -5.4181 0.0000 C 0 0 7.7642 -5.9072 0.0000 C 0 0 1 0 0 0 8.0261 -6.6895 0.0000 C 0 0 7.4795 -7.3074 0.0000 C 0 0 2 0 0 0 6.6710 -7.1430 0.0000 C 0 0 6.4091 -6.3608 0.0000 C 0 0 2 0 0 0 6.9558 -5.7428 0.0000 O 0 0 5.6006 -6.1950 0.0000 C 0 0 5.0530 -6.8121 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.9841 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 5.3399 -5.4122 0.0000 C 0 0 7.7431 -8.0897 0.0000 N 0 0 8.5523 -8.2531 0.0000 C 0 0 8.7630 -8.8784 0.0000 O 0 0 8.9887 -7.7579 0.0000 C 0 0 1 2 1 0 2 3 1 0 4 2 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 4 9 1 0 8 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 13 27 1 0 27 28 2 0 10 28 1 0 6 29 1 1 29 30 1 0 30 31 2 0 30 32 1 0 M END > 257106 > 1 $$$$ SciTegic03261213292D 33 37 0 0 1 0 999 V2000 -0.7892 -5.5709 0.0000 C 0 0 -1.0404 -6.1813 0.0000 O 0 0 -0.5370 -6.8354 0.0000 C 0 0 -0.8499 -7.5987 0.0000 C 0 0 -0.3453 -8.2514 0.0000 C 0 0 0.4722 -8.1408 0.0000 C 0 0 0.9784 -8.7929 0.0000 N 0 0 1.7962 -8.6811 0.0000 C 0 0 2.3030 -9.3320 0.0000 C 0 0 3.1202 -9.2186 0.0000 C 0 0 3.5257 -9.7394 0.0000 C 0 0 3.4305 -8.4542 0.0000 N 0 0 2.9250 -7.8057 0.0000 C 0 0 2.1066 -7.9167 0.0000 C 0 0 3.1771 -7.0197 0.0000 C 0 0 3.9607 -6.7618 0.0000 C 0 0 3.9576 -5.9368 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6897 -6.3541 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 0.7852 -7.3775 0.0000 C 0 0 0.2806 -6.7248 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 8 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 15 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 23 31 1 0 26 31 1 0 6 32 1 0 32 33 2 0 3 33 1 0 M END > 257458 > 1 $$$$ SciTegic03261213292D 33 37 0 0 1 0 999 V2000 1.2495 -5.8741 0.0000 C 0 0 0.5954 -5.9617 0.0000 O 0 0 0.2806 -6.7248 0.0000 C 0 0 -0.5370 -6.8354 0.0000 C 0 0 -0.8499 -7.5987 0.0000 C 0 0 -0.3453 -8.2514 0.0000 C 0 0 0.4722 -8.1408 0.0000 C 0 0 0.9784 -8.7929 0.0000 N 0 0 1.7962 -8.6811 0.0000 C 0 0 2.3030 -9.3320 0.0000 C 0 0 3.1202 -9.2186 0.0000 C 0 0 3.5257 -9.7394 0.0000 C 0 0 3.4305 -8.4542 0.0000 N 0 0 2.9250 -7.8057 0.0000 C 0 0 2.1066 -7.9167 0.0000 C 0 0 3.1771 -7.0197 0.0000 C 0 0 3.9607 -6.7618 0.0000 C 0 0 3.9576 -5.9368 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6897 -6.3541 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 0.7852 -7.3775 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 9 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 16 20 1 0 19 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 24 32 1 0 27 32 1 0 7 33 2 0 3 33 1 0 M END > 257640 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 3.3155 -9.0400 0.0000 C 0 0 3.5091 -8.4082 0.0000 C 0 0 2.9462 -7.8032 0.0000 N 0 0 3.1880 -7.0142 0.0000 C 0 0 2.6910 -6.3565 0.0000 C 0 0 3.1740 -5.6900 0.0000 N 0 0 2.9148 -4.9068 0.0000 C 0 0 3.3544 -4.4135 0.0000 O 0 0 2.1057 -4.7390 0.0000 C 0 0 1.8460 -3.9544 0.0000 N 0 0 2.3321 -3.2938 0.0000 N 0 0 1.8509 -2.6408 0.0000 N 0 0 1.0675 -2.8910 0.0000 C 0 0 0.3552 -2.4686 0.0000 C 0 0 -0.3680 -2.8895 0.0000 C 0 0 -0.3689 -3.7127 0.0000 C 0 0 0.3534 -4.1351 0.0000 C 0 0 1.0667 -3.7142 0.0000 C 0 0 3.9584 -5.9399 0.0000 C 0 0 4.5173 -6.5556 0.0000 C 0 0 5.3261 -6.3870 0.0000 C 0 0 5.5891 -5.5767 0.0000 C 0 0 5.0366 -4.9806 0.0000 C 0 0 4.2116 -5.1654 0.0000 C 0 0 3.9582 -6.7610 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 6 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 19 24 1 0 19 25 1 0 4 25 1 0 M END > 257988 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 3.3167 -9.0423 0.0000 C 0 0 3.5104 -8.4103 0.0000 C 0 0 2.9473 -7.8050 0.0000 N 0 0 2.3030 -7.9531 0.0000 C 0 0 3.1890 -7.0157 0.0000 C 0 0 2.6919 -6.3577 0.0000 C 0 0 3.1751 -5.6910 0.0000 N 0 0 2.9156 -4.9075 0.0000 C 0 0 3.3554 -4.4140 0.0000 O 0 0 2.1062 -4.7396 0.0000 C 0 0 1.8464 -3.9547 0.0000 N 0 0 2.3326 -3.2939 0.0000 N 0 0 1.8513 -2.6405 0.0000 N 0 0 1.0676 -2.8908 0.0000 C 0 0 0.3550 -2.4682 0.0000 C 0 0 -0.3686 -2.8894 0.0000 C 0 0 -0.3694 -3.7128 0.0000 C 0 0 0.3532 -4.1355 0.0000 C 0 0 1.0668 -3.7143 0.0000 C 0 0 3.9597 -5.9409 0.0000 C 0 0 4.5189 -6.5569 0.0000 C 0 0 5.3280 -6.3881 0.0000 C 0 0 5.5910 -5.5775 0.0000 C 0 0 5.0383 -4.9811 0.0000 C 0 0 4.2129 -5.1661 0.0000 C 0 0 3.9596 -6.7623 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 7 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 20 25 1 0 20 26 1 0 5 26 1 0 M END > 257990 > 1 $$$$ SciTegic03261213292D 29 33 0 0 1 0 999 V2000 4.4998 -8.0040 0.0000 N 0 0 4.1234 -8.5462 0.0000 C 0 0 4.4048 -9.1432 0.0000 O 0 0 3.3020 -8.4774 0.0000 C 0 0 2.7761 -9.0939 0.0000 S 0 0 2.0134 -8.7890 0.0000 C 0 0 1.2735 -9.1592 0.0000 N 0 0 0.5828 -8.6884 0.0000 C 0 0 0.6404 -7.8682 0.0000 C 0 0 1.3903 -7.4986 0.0000 C 0 0 2.0710 -7.9687 0.0000 C 0 0 2.8689 -7.7735 0.0000 C 0 0 3.1826 -7.0098 0.0000 C 0 0 3.9602 -6.7647 0.0000 C 0 0 3.9574 -5.9397 0.0000 C 0 0 3.1718 -5.6874 0.0000 N 0 0 2.6891 -6.3567 0.0000 C 0 0 2.9128 -4.9051 0.0000 C 0 0 3.3518 -4.4122 0.0000 O 0 0 2.1045 -4.7374 0.0000 C 0 0 1.8449 -3.9538 0.0000 N 0 0 2.3305 -3.2938 0.0000 N 0 0 1.8498 -2.6415 0.0000 N 0 0 1.0673 -2.8914 0.0000 C 0 0 0.3558 -2.4694 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3676 -3.7123 0.0000 C 0 0 0.3541 -4.1342 0.0000 C 0 0 1.0666 -3.7138 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 11 12 1 0 4 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 13 17 1 0 16 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 M END > 258416 > 1 $$$$ SciTegic03261213292D 31 35 0 0 1 0 999 V2000 5.1332 -9.3481 0.0000 C 0 0 4.4754 -9.2928 0.0000 N 0 0 4.0989 -9.8351 0.0000 C 0 0 4.1234 -8.5462 0.0000 C 0 0 4.4998 -8.0040 0.0000 O 0 0 3.3020 -8.4774 0.0000 C 0 0 2.7761 -9.0939 0.0000 S 0 0 2.0134 -8.7890 0.0000 C 0 0 1.2735 -9.1592 0.0000 N 0 0 0.5828 -8.6884 0.0000 C 0 0 0.6404 -7.8682 0.0000 C 0 0 1.3903 -7.4986 0.0000 C 0 0 2.0710 -7.9687 0.0000 C 0 0 2.8689 -7.7735 0.0000 C 0 0 3.1826 -7.0098 0.0000 C 0 0 3.9602 -6.7647 0.0000 C 0 0 3.9574 -5.9397 0.0000 C 0 0 3.1718 -5.6874 0.0000 N 0 0 2.6891 -6.3567 0.0000 C 0 0 2.9128 -4.9051 0.0000 C 0 0 3.3518 -4.4122 0.0000 O 0 0 2.1045 -4.7374 0.0000 C 0 0 1.8449 -3.9538 0.0000 N 0 0 2.3305 -3.2938 0.0000 N 0 0 1.8498 -2.6415 0.0000 N 0 0 1.0673 -2.8914 0.0000 C 0 0 0.3558 -2.4694 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3676 -3.7123 0.0000 C 0 0 0.3541 -4.1342 0.0000 C 0 0 1.0666 -3.7138 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 13 14 1 0 6 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 15 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 23 31 1 0 26 31 1 0 M END > 258418 > 1 $$$$ SciTegic03261213292D 31 35 0 0 1 0 999 V2000 6.3504 -4.4479 0.0000 C 0 0 6.3663 -5.1078 0.0000 N 0 0 5.6619 -5.5380 0.0000 C 0 0 5.0825 -5.2221 0.0000 O 0 0 5.6818 -6.3619 0.0000 C 0 0 6.3512 -6.8183 0.0000 S 0 0 6.1301 -7.6093 0.0000 C 0 0 6.5776 -8.3049 0.0000 N 0 0 6.1839 -9.0422 0.0000 C 0 0 5.3623 -9.0731 0.0000 C 0 0 4.9144 -8.3674 0.0000 C 0 0 5.3085 -7.6402 0.0000 C 0 0 5.0286 -6.8680 0.0000 C 0 0 4.2358 -6.6384 0.0000 C 0 0 3.9795 -5.8572 0.0000 C 0 0 3.1719 -5.6885 0.0000 N 0 0 2.6221 -6.3035 0.0000 C 0 0 2.8797 -7.0871 0.0000 C 0 0 3.6873 -7.2558 0.0000 O 0 0 2.9125 -4.9049 0.0000 C 0 0 3.3515 -4.4121 0.0000 O 0 0 2.1043 -4.7372 0.0000 C 0 0 1.8449 -3.9536 0.0000 N 0 0 2.3303 -3.2939 0.0000 N 0 0 1.8498 -2.6416 0.0000 N 0 0 1.0673 -2.8915 0.0000 C 0 0 0.3559 -2.4696 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3674 -3.7122 0.0000 C 0 0 0.3542 -4.1341 0.0000 C 0 0 1.0665 -3.7137 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 12 13 1 0 5 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 16 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 23 31 1 0 26 31 1 0 M END > 258840 > 1 $$$$ SciTegic03261213292D 31 35 0 0 1 0 999 V2000 4.2414 -12.5137 0.0000 Cl 0 0 3.6079 -12.3288 0.0000 C 0 0 3.0117 -12.8991 0.0000 C 0 0 2.2198 -12.6679 0.0000 C 0 0 2.0240 -11.8665 0.0000 C 0 0 2.6201 -11.2962 0.0000 C 0 0 2.4258 -10.4940 0.0000 O 0 0 3.0231 -9.9242 0.0000 C 0 0 2.8292 -9.1234 0.0000 C 0 0 3.3624 -8.4938 0.0000 C 0 0 2.9250 -7.8057 0.0000 C 0 0 2.1270 -7.9880 0.0000 N 0 0 2.0657 -8.8107 0.0000 N 0 0 3.1771 -7.0197 0.0000 C 0 0 3.9607 -6.7618 0.0000 C 0 0 3.9576 -5.9368 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6896 -6.3541 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.4120 -11.5274 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 9 13 1 0 11 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 14 18 1 0 17 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 22 30 1 0 25 30 1 0 6 31 2 0 2 31 1 0 M END > 261384 > 1 $$$$ SciTegic03261213292D 32 36 0 0 1 0 999 V2000 8.9761 -7.7953 0.0000 Cl 0 0 8.5339 -8.2851 0.0000 C 0 0 8.7878 -9.0700 0.0000 C 0 0 8.2351 -9.6824 0.0000 C 0 0 7.4283 -9.5099 0.0000 C 0 0 7.1744 -8.7249 0.0000 C 0 0 7.7271 -8.1126 0.0000 C 0 0 7.4714 -7.3277 0.0000 C 0 0 6.6640 -7.1562 0.0000 C 0 0 6.4073 -6.3722 0.0000 C 0 0 5.6000 -6.2025 0.0000 C 0 0 5.0493 -6.8169 0.0000 C 0 0 5.3059 -7.6008 0.0000 N 0 0 6.1133 -7.7706 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6260 -6.3114 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 3.6916 -7.2635 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 15 20 1 0 17 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 24 32 1 0 27 32 1 0 M END > 262884 > 1 $$$$ SciTegic03261213292D 33 37 0 0 1 0 999 V2000 9.4337 -9.2049 0.0000 N 0 0 8.7883 -9.0669 0.0000 C 0 0 8.3462 -9.5570 0.0000 O 0 0 8.5343 -8.2816 0.0000 C 0 0 9.0859 -7.6681 0.0000 C 0 0 8.8304 -6.8836 0.0000 C 0 0 8.0233 -6.7126 0.0000 C 0 0 7.4717 -7.3261 0.0000 C 0 0 7.7272 -8.1105 0.0000 C 0 0 6.6640 -7.1562 0.0000 C 0 0 6.4073 -6.3722 0.0000 C 0 0 5.6000 -6.2025 0.0000 C 0 0 5.0493 -6.8169 0.0000 C 0 0 5.3060 -7.6008 0.0000 N 0 0 6.1133 -7.7706 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6260 -6.3114 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 3.6916 -7.2635 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 18 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 25 33 1 0 28 33 1 0 M END > 263172 > 1 $$$$ SciTegic03261213292D 32 36 0 0 1 0 999 V2000 3.3515 -4.4122 0.0000 O 0 0 2.9125 -4.9049 0.0000 C 0 0 2.1043 -4.7373 0.0000 C 0 0 1.8449 -3.9537 0.0000 N 0 0 2.3304 -3.2938 0.0000 N 0 0 1.8497 -2.6416 0.0000 N 0 0 1.0674 -2.8914 0.0000 C 0 0 0.3559 -2.4696 0.0000 C 0 0 -0.3665 -2.8900 0.0000 C 0 0 -0.3674 -3.7122 0.0000 C 0 0 0.3541 -4.1341 0.0000 C 0 0 1.0665 -3.7137 0.0000 C 0 0 3.1718 -5.6886 0.0000 N 0 0 3.9940 -5.8621 0.0000 C 0 0 4.2386 -6.6616 0.0000 C 0 0 3.6844 -7.2691 0.0000 O 0 0 2.8889 -7.0736 0.0000 C 0 0 3.2008 -7.8284 0.0000 C 0 0 2.7939 -8.5504 0.0000 C 0 0 1.9788 -8.6814 0.0000 C 0 0 1.3713 -8.1272 0.0000 C 0 0 1.4270 -7.3035 0.0000 N 0 0 0.7081 -6.8958 0.0000 C 0 0 -0.0037 -7.3137 0.0000 C 0 0 -0.7220 -6.9077 0.0000 C 0 0 -1.4326 -7.3268 0.0000 C 0 0 -1.4251 -8.1517 0.0000 C 0 0 -0.7069 -8.5576 0.0000 C 0 0 0.0038 -8.1386 0.0000 C 0 0 2.1123 -6.8355 0.0000 C 0 0 2.0131 -6.1830 0.0000 O 0 0 2.6176 -6.2961 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 22 30 1 0 17 30 1 0 30 31 2 0 17 32 1 0 13 32 1 0 M END > 264646 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 5.9941 -7.1418 0.0000 C 0 0 6.0013 -6.4822 0.0000 C 0 0 6.5762 -6.1589 0.0000 O 0 0 5.2926 -6.0628 0.0000 N 0 0 5.2220 -5.2448 0.0000 C 0 0 4.4239 -5.0518 0.0000 C 0 0 3.9901 -5.7567 0.0000 C 0 0 2 0 0 0 4.5357 -6.3917 0.0000 C 0 0 2 0 0 0 4.4793 -7.2116 0.0000 C 0 0 3.8628 -7.7412 0.0000 C 0 0 3.0377 -7.6787 0.0000 C 0 0 2.4921 -7.0438 0.0000 C 0 0 2.5546 -6.2185 0.0000 C 0 0 3.1710 -5.6889 0.0000 N 0 0 2.9113 -4.9039 0.0000 C 0 0 3.3500 -4.4115 0.0000 O 0 0 2.1035 -4.7364 0.0000 C 0 0 1.8442 -3.9532 0.0000 N 0 0 2.3295 -3.2938 0.0000 N 0 0 1.8491 -2.6420 0.0000 N 0 0 1.0673 -2.8917 0.0000 C 0 0 0.3562 -2.4701 0.0000 C 0 0 -0.3657 -2.8903 0.0000 C 0 0 -0.3666 -3.7119 0.0000 C 0 0 0.3545 -4.1336 0.0000 C 0 0 1.0664 -3.7134 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 7 6 1 6 7 8 1 0 4 8 1 0 8 9 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 7 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 270322 > 1 $$$$ SciTegic03261213292D 32 36 0 0 1 0 999 V2000 0.2980 -9.0671 0.0000 F 0 0 0.6277 -8.4954 0.0000 C 0 0 0.2148 -7.7812 0.0000 C 0 0 0.6269 -7.0665 0.0000 C 0 0 1.4519 -7.0660 0.0000 C 0 0 1.8656 -6.3518 0.0000 C 0 0 2.6897 -6.3525 0.0000 C 0 0 2 0 0 0 3.1675 -7.0207 0.0000 C 0 0 3.9570 -6.7791 0.0000 C 0 0 1 0 0 0 4.5327 -7.3663 0.0000 N 0 0 5.3460 -7.3687 0.0000 C 0 0 5.5967 -7.9791 0.0000 O 0 0 5.9332 -6.7849 0.0000 C 0 0 5.9357 -5.9473 0.0000 C 0 0 5.3519 -5.3600 0.0000 C 0 0 4.5386 -5.3576 0.0000 C 0 0 3.9595 -5.9415 0.0000 C 0 0 2 0 0 0 3.1714 -5.6871 0.0000 N 0 0 2.9124 -4.9049 0.0000 C 0 0 3.3514 -4.4120 0.0000 O 0 0 2.1043 -4.7372 0.0000 C 0 0 1.8448 -3.9536 0.0000 N 0 0 2.3303 -3.2938 0.0000 N 0 0 1.8497 -2.6416 0.0000 N 0 0 1.0674 -2.8914 0.0000 C 0 0 0.3559 -2.4697 0.0000 C 0 0 -0.3665 -2.8899 0.0000 C 0 0 -0.3673 -3.7122 0.0000 C 0 0 0.3541 -4.1341 0.0000 C 0 0 1.0665 -3.7136 0.0000 C 0 0 1.8647 -7.7803 0.0000 C 0 0 1.4526 -8.4949 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 6 1 1 7 8 1 0 9 8 1 6 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 16 1 1 9 17 1 0 17 18 1 0 7 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 22 30 1 0 25 30 1 0 5 31 1 0 31 32 2 0 2 32 1 0 M END > 270780 > 1 $$$$ SciTegic03261213292D 32 36 0 0 1 0 999 V2000 1.7829 -9.0663 0.0000 F 0 0 1.4526 -8.4949 0.0000 C 0 0 0.6277 -8.4954 0.0000 C 0 0 0.2148 -7.7812 0.0000 C 0 0 0.6269 -7.0665 0.0000 C 0 0 1.4519 -7.0660 0.0000 C 0 0 1.8656 -6.3518 0.0000 C 0 0 2.6897 -6.3525 0.0000 C 0 0 2 0 0 0 3.1675 -7.0207 0.0000 C 0 0 3.9570 -6.7791 0.0000 C 0 0 1 0 0 0 4.5327 -7.3663 0.0000 N 0 0 5.3460 -7.3687 0.0000 C 0 0 5.5967 -7.9791 0.0000 O 0 0 5.9332 -6.7849 0.0000 C 0 0 5.9357 -5.9473 0.0000 C 0 0 5.3519 -5.3600 0.0000 C 0 0 4.5386 -5.3576 0.0000 C 0 0 3.9595 -5.9415 0.0000 C 0 0 2 0 0 0 3.1714 -5.6871 0.0000 N 0 0 2.9124 -4.9049 0.0000 C 0 0 3.3514 -4.4120 0.0000 O 0 0 2.1043 -4.7372 0.0000 C 0 0 1.8448 -3.9536 0.0000 N 0 0 2.3303 -3.2938 0.0000 N 0 0 1.8497 -2.6416 0.0000 N 0 0 1.0674 -2.8914 0.0000 C 0 0 0.3559 -2.4697 0.0000 C 0 0 -0.3665 -2.8899 0.0000 C 0 0 -0.3673 -3.7122 0.0000 C 0 0 0.3541 -4.1341 0.0000 C 0 0 1.0665 -3.7136 0.0000 C 0 0 1.8647 -7.7803 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 7 1 1 8 9 1 0 10 9 1 6 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 17 1 1 10 18 1 0 18 19 1 0 8 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 23 31 1 0 26 31 1 0 6 32 2 0 2 32 1 0 M END > 270782 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 4.2747 -7.9723 0.0000 C 0 0 4.5310 -7.3644 0.0000 N 0 0 5.3438 -7.3668 0.0000 C 0 0 5.5945 -7.9770 0.0000 O 0 0 5.9308 -6.7833 0.0000 C 0 0 5.9333 -5.9461 0.0000 C 0 0 5.3497 -5.3591 0.0000 C 0 0 4.5369 -5.3567 0.0000 C 0 0 3.9580 -5.9403 0.0000 C 0 0 2 0 0 0 3.1704 -5.6860 0.0000 N 0 0 2.6888 -6.3511 0.0000 C 0 0 3.1664 -7.0190 0.0000 C 0 0 3.9556 -6.7775 0.0000 C 0 0 2 0 0 0 3.7930 -7.4167 0.0000 C 0 0 2.9115 -4.9040 0.0000 C 0 0 3.3503 -4.4115 0.0000 O 0 0 2.1036 -4.7366 0.0000 C 0 0 1.8443 -3.9533 0.0000 N 0 0 2.3297 -3.2938 0.0000 N 0 0 1.8493 -2.6419 0.0000 N 0 0 1.0673 -2.8916 0.0000 C 0 0 0.3562 -2.4700 0.0000 C 0 0 -0.3659 -2.8901 0.0000 C 0 0 -0.3668 -3.7120 0.0000 C 0 0 0.3544 -4.1337 0.0000 C 0 0 1.0664 -3.7135 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 2 13 1 0 9 13 1 0 13 14 1 6 10 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 273446 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 1.6689 -5.2383 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9834 -5.8647 0.0000 C 0 0 4.2414 -6.6484 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 2 0 0 0 2.8841 -7.0952 0.0000 C 0 0 2 0 0 0 2.4443 -7.5873 0.0000 O 0 0 2.6260 -6.3115 0.0000 C 0 0 3.9497 -8.0476 0.0000 C 0 0 3.4010 -8.6637 0.0000 C 0 0 3.6602 -9.4469 0.0000 C 0 0 4.4681 -9.6140 0.0000 C 0 0 5.0168 -8.9980 0.0000 C 0 0 4.7576 -8.2148 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 9 11 1 0 5 11 1 0 8 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 2 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 287807 > 1 $$$$ SciTegic03261213292D 21 24 0 0 0 0 999 V2000 3.3485 -4.4169 0.0000 O 0 0 2.9107 -4.9085 0.0000 C 0 0 2.1046 -4.7415 0.0000 C 0 0 1.8461 -3.9614 0.0000 N 0 0 2.3262 -3.2914 0.0000 N 0 0 1.8464 -2.6412 0.0000 N 0 0 1.0662 -2.8912 0.0000 C 0 0 0.3562 -2.4710 0.0000 C 0 0 -0.3639 -2.8908 0.0000 C 0 0 -0.3641 -3.7108 0.0000 C 0 0 0.3558 -4.1310 0.0000 C 0 0 1.0660 -3.7112 0.0000 C 0 0 3.1698 -5.6899 0.0000 N 0 0 3.9741 -5.8528 0.0000 C 0 0 4.2424 -6.6421 0.0000 C 0 0 3.6895 -7.2544 0.0000 N 0 0 3.7793 -8.0686 0.0000 C 0 0 3.0271 -8.4057 0.0000 N 0 0 2.4856 -7.8059 0.0000 N 0 0 2.8858 -7.0912 0.0000 C 0 0 2.6155 -6.3117 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 1 0 M END > 294109 > 1 $$$$ SciTegic03261213292D 29 32 0 0 1 0 999 V2000 5.1795 -9.0234 0.0000 C 0 0 5.8254 -9.1591 0.0000 O 0 0 6.3765 -8.5448 0.0000 C 0 0 7.1842 -8.7132 0.0000 C 0 0 7.7338 -8.0980 0.0000 C 0 0 7.4759 -7.3144 0.0000 C 0 0 6.6683 -7.1459 0.0000 C 0 0 6.4087 -6.3624 0.0000 C 0 0 5.6005 -6.1950 0.0000 N 0 0 5.3398 -5.4122 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2448 -6.6464 0.0000 C 0 0 1 0 0 0 3.8067 -7.1400 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 6.1187 -7.7611 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 13 15 1 0 9 15 1 0 12 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 7 29 2 0 3 29 1 0 M END > 294139 > 1 $$$$ SciTegic03261213292D 30 34 0 0 0 0 999 V2000 5.9107 -5.7355 0.0000 C 0 0 5.8421 -6.3918 0.0000 C 0 0 5.1279 -6.8048 0.0000 C 0 0 5.3080 -7.6027 0.0000 C 0 0 6.1205 -7.6973 0.0000 O 0 0 6.4556 -6.9435 0.0000 N 0 0 4.7571 -8.2173 0.0000 C 0 0 5.0137 -9.0014 0.0000 C 0 0 4.4631 -9.6157 0.0000 N 0 0 3.6558 -9.4459 0.0000 C 0 0 3.3991 -8.6620 0.0000 N 0 0 3.9497 -8.0476 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2414 -6.6484 0.0000 C 0 0 3.9834 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6260 -6.3115 0.0000 C 0 0 2.8841 -7.0952 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 2 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 22 30 1 0 25 30 1 0 M END > 294667 > 1 $$$$ SciTegic03261213292D 31 35 0 0 1 0 999 V2000 6.7710 -7.6952 0.0000 C 0 0 6.9684 -7.0653 0.0000 C 0 0 6.4765 -6.4030 0.0000 C 0 0 6.9583 -5.7419 0.0000 C 0 0 7.7416 -5.9773 0.0000 O 0 0 7.7502 -6.8022 0.0000 N 0 0 6.6962 -4.9592 0.0000 C 0 0 7.2428 -4.3413 0.0000 C 0 0 6.9810 -3.5589 0.0000 N 0 0 6.1725 -3.3945 0.0000 C 0 0 5.6259 -4.0125 0.0000 N 0 0 5.8877 -4.7949 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 5.6006 -6.1950 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.9841 -5.8636 0.0000 N 0 0 4.5317 -5.2465 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1892 0.0000 O 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 2 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 17 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 23 31 1 0 26 31 1 0 M END > 294797 > 1 $$$$ SciTegic03261213292D 30 34 0 0 1 0 999 V2000 5.3170 -8.2528 0.0000 C 0 0 4.7142 -8.5217 0.0000 C 0 0 3.9994 -8.1096 0.0000 C 0 0 3.3985 -8.6646 0.0000 C 0 0 3.7228 -9.4155 0.0000 O 0 0 4.5431 -9.3287 0.0000 N 0 0 2.5907 -8.4947 0.0000 C 0 0 2.0401 -9.1091 0.0000 C 0 0 1.2327 -8.9394 0.0000 N 0 0 0.9761 -8.1552 0.0000 C 0 0 1.5267 -7.5410 0.0000 N 0 0 2.3341 -7.7106 0.0000 C 0 0 2.8841 -7.0952 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2414 -6.6484 0.0000 C 0 0 3.9834 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6261 -6.3115 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 2 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 17 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 22 30 1 0 25 30 1 0 M END > 294845 > 1 $$$$ SciTegic03261213292D 32 36 0 0 1 0 999 V2000 6.7711 -7.6952 0.0000 C 0 0 6.9685 -7.0653 0.0000 C 0 0 6.4766 -6.4030 0.0000 C 0 0 6.9583 -5.7419 0.0000 C 0 0 7.7417 -5.9773 0.0000 O 0 0 7.7503 -6.8023 0.0000 N 0 0 6.6962 -4.9592 0.0000 C 0 0 7.2429 -4.3413 0.0000 C 0 0 6.9811 -3.5589 0.0000 N 0 0 6.1725 -3.3945 0.0000 C 0 0 5.9630 -2.7687 0.0000 C 0 0 5.6259 -4.0125 0.0000 N 0 0 5.8878 -4.7949 0.0000 C 0 0 5.3399 -5.4122 0.0000 C 0 0 5.6006 -6.1951 0.0000 C 0 0 5.0530 -6.8122 0.0000 C 0 0 4.2449 -6.6465 0.0000 C 0 0 3.9841 -5.8637 0.0000 N 0 0 4.5318 -5.2465 0.0000 C 0 0 3.1758 -5.6963 0.0000 C 0 0 2.7370 -6.1892 0.0000 O 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 2 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 7 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 24 32 1 0 27 32 1 0 M END > 294915 > 1 $$$$ SciTegic03261213292D 31 35 0 0 1 0 999 V2000 2.7369 -6.1891 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2447 -6.6463 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 5.8876 -4.7948 0.0000 C 0 0 5.6258 -4.0124 0.0000 N 0 0 6.1723 -3.3945 0.0000 C 0 0 6.9808 -3.5589 0.0000 N 0 0 7.2426 -4.3412 0.0000 C 0 0 6.6960 -4.9591 0.0000 C 0 0 6.9581 -5.7418 0.0000 C 0 0 6.4125 -6.3607 0.0000 C 0 0 6.6757 -7.1425 0.0000 C 0 0 7.4843 -7.3056 0.0000 N 0 0 8.0300 -6.6868 0.0000 C 0 0 7.7667 -5.9050 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 26 31 1 0 M END > 295011 > 1 $$$$ SciTegic03261213292D 30 34 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9834 -5.8647 0.0000 C 0 0 4.2414 -6.6484 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 2.8841 -7.0952 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 2.3341 -7.7106 0.0000 C 0 0 1.5267 -7.5410 0.0000 N 0 0 0.9761 -8.1553 0.0000 C 0 0 1.2327 -8.9393 0.0000 N 0 0 2.0401 -9.1090 0.0000 C 0 0 2.5907 -8.4947 0.0000 C 0 0 3.3985 -8.6645 0.0000 C 0 0 3.9501 -8.0511 0.0000 C 0 0 4.7572 -8.2221 0.0000 C 0 0 5.0127 -9.0066 0.0000 N 0 0 4.4610 -9.6199 0.0000 C 0 0 3.6539 -9.4489 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 25 30 1 0 M END > 295045 > 1 $$$$ SciTegic03261213292D 32 36 0 0 1 0 999 V2000 5.9629 -2.7687 0.0000 C 0 0 6.1724 -3.3945 0.0000 C 0 0 6.9809 -3.5589 0.0000 N 0 0 7.2427 -4.3413 0.0000 C 0 0 6.6961 -4.9591 0.0000 C 0 0 6.9582 -5.7419 0.0000 C 0 0 6.4126 -6.3608 0.0000 C 0 0 6.6757 -7.1426 0.0000 C 0 0 7.4844 -7.3057 0.0000 N 0 0 8.0300 -6.6868 0.0000 C 0 0 7.7668 -5.9050 0.0000 C 0 0 5.8877 -4.7949 0.0000 C 0 0 5.6258 -4.0125 0.0000 N 0 0 5.3398 -5.4122 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.5317 -5.2465 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 5 12 1 0 12 13 2 0 2 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 24 32 1 0 27 32 1 0 M END > 295137 > 1 $$$$ SciTegic03261213292D 31 35 0 0 1 0 999 V2000 0.3301 -8.0195 0.0000 C 0 0 0.9761 -8.1552 0.0000 C 0 0 1.2327 -8.9393 0.0000 N 0 0 2.0401 -9.1090 0.0000 C 0 0 2.5907 -8.4947 0.0000 C 0 0 3.3985 -8.6646 0.0000 C 0 0 3.9501 -8.0511 0.0000 C 0 0 4.7573 -8.2221 0.0000 C 0 0 5.0127 -9.0066 0.0000 N 0 0 4.4611 -9.6199 0.0000 C 0 0 3.6539 -9.4490 0.0000 C 0 0 2.3341 -7.7106 0.0000 C 0 0 1.5267 -7.5410 0.0000 N 0 0 2.8841 -7.0952 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2414 -6.6484 0.0000 C 0 0 3.9834 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6260 -6.3115 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 5 12 1 0 12 13 2 0 2 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 23 31 1 0 26 31 1 0 M END > 295173 > 1 $$$$ SciTegic03261213292D 30 34 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9834 -5.8647 0.0000 C 0 0 4.2414 -6.6484 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 2.8841 -7.0952 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 3.9497 -8.0476 0.0000 C 0 0 3.3991 -8.6620 0.0000 N 0 0 3.6558 -9.4459 0.0000 C 0 0 4.4631 -9.6157 0.0000 N 0 0 5.0137 -9.0014 0.0000 C 0 0 4.7571 -8.2173 0.0000 C 0 0 5.3080 -7.6027 0.0000 C 0 0 5.0526 -6.8182 0.0000 C 0 0 5.6043 -6.2048 0.0000 C 0 0 6.4113 -6.3758 0.0000 N 0 0 6.6667 -7.1602 0.0000 C 0 0 6.1151 -7.7737 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 25 30 1 0 M END > 295251 > 1 $$$$ SciTegic03261213292D 32 36 0 0 0 0 999 V2000 8.2014 -5.4128 0.0000 C 0 0 7.7642 -5.9071 0.0000 C 0 0 8.0260 -6.6895 0.0000 N 0 0 7.4794 -7.3074 0.0000 C 0 0 6.6710 -7.1430 0.0000 C 0 0 6.1242 -7.7613 0.0000 C 0 0 5.3154 -7.5983 0.0000 C 0 0 4.7699 -8.2171 0.0000 C 0 0 5.0329 -8.9991 0.0000 N 0 0 5.8417 -9.1621 0.0000 C 0 0 6.3872 -8.5433 0.0000 C 0 0 6.4091 -6.3608 0.0000 C 0 0 6.9558 -5.7428 0.0000 N 0 0 5.6005 -6.1950 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.5317 -5.2465 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 5 12 1 0 12 13 2 0 2 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 24 32 1 0 27 32 1 0 M END > 295295 > 1 $$$$ SciTegic03261213292D 30 34 0 0 0 0 999 V2000 4.8468 -9.1069 0.0000 C 0 0 5.4246 -8.7879 0.0000 C 0 0 5.5266 -7.9693 0.0000 C 0 0 6.3289 -7.8251 0.0000 C 0 0 6.7354 -8.5354 0.0000 O 0 0 6.1718 -9.1378 0.0000 N 0 0 6.7395 -7.1089 0.0000 C 0 0 7.5592 -7.0154 0.0000 C 0 0 7.7236 -6.2071 0.0000 N 0 0 7.0054 -5.8008 0.0000 N 0 0 6.4091 -6.3607 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.5317 -5.2465 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 2 6 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 7 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 22 30 1 0 25 30 1 0 M END > 295365 > 1 $$$$ SciTegic03261213292D 30 34 0 0 0 0 999 V2000 2.7369 -6.1891 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2448 -6.6464 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 6.4090 -6.3607 0.0000 C 0 0 7.0054 -5.8008 0.0000 N 0 0 7.7236 -6.2070 0.0000 N 0 0 7.5592 -7.0154 0.0000 C 0 0 6.7394 -7.1089 0.0000 C 0 0 6.3289 -7.8250 0.0000 C 0 0 5.5096 -7.8921 0.0000 C 0 0 5.1572 -8.6381 0.0000 C 0 0 5.6271 -9.3162 0.0000 N 0 0 6.4494 -9.2483 0.0000 C 0 0 6.8016 -8.5023 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 20 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 25 30 1 0 M END > 295441 > 1 $$$$ SciTegic03261213292D 33 38 0 0 0 0 999 V2000 5.5895 -9.9789 0.0000 C 0 0 6.2210 -9.7883 0.0000 O 0 0 6.4101 -8.9852 0.0000 C 0 0 7.1939 -8.7502 0.0000 C 0 0 7.3849 -7.9466 0.0000 C 0 0 6.7832 -7.3807 0.0000 C 0 0 5.9994 -7.6158 0.0000 C 0 0 5.3922 -7.0319 0.0000 N 0 0 5.5617 -6.1562 0.0000 C 0 0 5.0174 -6.8300 0.0000 C 0 0 4.1923 -6.5669 0.0000 C 0 0 3.9788 -5.8551 0.0000 N 0 0 4.5446 -5.2534 0.0000 C 0 0 5.3483 -5.4444 0.0000 C 0 0 3.1707 -5.6870 0.0000 C 0 0 2.7320 -6.1795 0.0000 O 0 0 2.9114 -4.9039 0.0000 C 0 0 2.1037 -4.7364 0.0000 C 0 0 1.8444 -3.9532 0.0000 N 0 0 2.3295 -3.2939 0.0000 N 0 0 1.8493 -2.6420 0.0000 N 0 0 1.0672 -2.8917 0.0000 C 0 0 0.3561 -2.4700 0.0000 C 0 0 -0.3658 -2.8902 0.0000 C 0 0 -0.3667 -3.7120 0.0000 C 0 0 0.3544 -4.1336 0.0000 C 0 0 1.0664 -3.7134 0.0000 C 0 0 6.3455 -5.9212 0.0000 C 0 0 6.7438 -5.2519 0.0000 C 0 0 7.5321 -5.3590 0.0000 C 0 0 7.6987 -6.1438 0.0000 C 0 0 6.9689 -6.5591 0.0000 N 0 0 5.8083 -8.4194 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 12 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 9 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 6 32 1 0 28 32 1 0 7 33 2 0 3 33 1 0 M END > 295503 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 7.3154 -7.2781 0.0000 F 0 0 6.6688 -7.1456 0.0000 C 0 0 6.1213 -7.7628 0.0000 C 0 0 5.3131 -7.5971 0.0000 C 0 0 5.0524 -6.8145 0.0000 C 0 0 5.6000 -6.1973 0.0000 C 0 0 6.4081 -6.3629 0.0000 C 0 0 4.2439 -6.6472 0.0000 C 0 0 4.4432 -7.4270 0.0000 C 0 0 3.7311 -7.8437 0.0000 C 0 0 3.1148 -7.2951 0.0000 C 0 0 3.4461 -6.5396 0.0000 C 0 0 3.9841 -5.8637 0.0000 N 0 0 3.1758 -5.6963 0.0000 C 0 0 2.7370 -6.1892 0.0000 O 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 8 12 1 0 8 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 295829 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 6.8461 -5.8692 0.0000 F 0 0 6.4081 -6.3629 0.0000 C 0 0 6.6688 -7.1456 0.0000 C 0 0 6.1213 -7.7628 0.0000 C 0 0 5.3131 -7.5971 0.0000 C 0 0 5.0524 -6.8145 0.0000 C 0 0 5.6000 -6.1973 0.0000 C 0 0 4.2439 -6.6472 0.0000 C 0 0 4.4432 -7.4270 0.0000 C 0 0 3.7311 -7.8437 0.0000 C 0 0 3.1148 -7.2951 0.0000 C 0 0 3.4461 -6.5396 0.0000 C 0 0 3.9841 -5.8637 0.0000 N 0 0 3.1758 -5.6963 0.0000 C 0 0 2.7370 -6.1892 0.0000 O 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 8 12 1 0 8 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 295905 > 1 $$$$ SciTegic03261213292D 28 32 0 0 1 0 999 V2000 1.6653 -5.2301 0.0000 C 0 0 2.1043 -4.7372 0.0000 C 0 0 2.9126 -4.9049 0.0000 C 0 0 3.3516 -4.4121 0.0000 O 0 0 3.1720 -5.6886 0.0000 N 0 0 3.9795 -5.8572 0.0000 C 0 0 4.2372 -6.6410 0.0000 C 0 0 3.6873 -7.2559 0.0000 C 0 0 2.8800 -7.0872 0.0000 C 0 0 2.6221 -6.3035 0.0000 C 0 0 2.3255 -7.6988 0.0000 C 0 0 1.5072 -7.5283 0.0000 C 0 0 0.9568 -8.1391 0.0000 C 0 0 1.2113 -8.9352 0.0000 N 0 0 2.0220 -9.0990 0.0000 C 0 0 2.4353 -9.8089 0.0000 N 0 0 3.2425 -9.6320 0.0000 C 0 0 3.3213 -8.8256 0.0000 N 0 0 2.5724 -8.4882 0.0000 N 0 0 1.8448 -3.9537 0.0000 N 0 0 2.3304 -3.2938 0.0000 N 0 0 1.8498 -2.6416 0.0000 N 0 0 1.0674 -2.8915 0.0000 C 0 0 0.3559 -2.4696 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3674 -3.7122 0.0000 C 0 0 0.3541 -4.1341 0.0000 C 0 0 1.0665 -3.7137 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 11 19 1 0 15 19 1 0 2 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 M END > 297299 > 1 $$$$ SciTegic03261213292D 28 32 0 0 1 0 999 V2000 2.7369 -6.1891 0.0000 O 0 0 3.1757 -5.6962 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9840 -5.8635 0.0000 N 0 0 4.2447 -6.6463 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 5.3397 -5.4121 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 5.8876 -4.7948 0.0000 C 0 0 5.6292 -4.0011 0.0000 C 0 0 6.1769 -3.3879 0.0000 C 0 0 6.9960 -3.5548 0.0000 N 0 0 7.2463 -4.3432 0.0000 C 0 0 7.9966 -4.6773 0.0000 N 0 0 7.9079 -5.4989 0.0000 C 0 0 7.1148 -5.6643 0.0000 N 0 0 6.6985 -4.9564 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 20 28 1 0 24 28 1 0 M END > 297301 > 1 $$$$ SciTegic03261213292D 25 29 0 0 1 0 999 V2000 3.4708 -3.8821 0.0000 C 0 0 3.1442 -3.3091 0.0000 C 0 0 3.5609 -2.5970 0.0000 C 0 0 3.2343 -2.0239 0.0000 O 0 0 4.3859 -2.6013 0.0000 N 0 0 4.7972 -1.8898 0.0000 C 0 0 5.6326 -1.8866 0.0000 C 0 0 6.0381 -2.6072 0.0000 N 0 0 5.6268 -3.3187 0.0000 C 0 0 4.8000 -3.3268 0.0000 C 0 0 6.1781 -3.9268 0.0000 N 0 0 6.9207 -3.6036 0.0000 N 0 0 6.8403 -2.7815 0.0000 C 0 0 7.4567 -2.2332 0.0000 C 0 0 7.7447 -1.5090 0.0000 C 0 0 8.2347 -2.1722 0.0000 C 0 0 2.3192 -3.3047 0.0000 N 0 0 1.8510 -3.9583 0.0000 N 0 0 1.0687 -3.7095 0.0000 C 0 0 0.3581 -4.1321 0.0000 C 0 0 -0.3645 -3.7130 0.0000 C 0 0 -0.3664 -2.8911 0.0000 C 0 0 0.3542 -2.4684 0.0000 C 0 0 1.0668 -2.8877 0.0000 C 0 0 1.8480 -2.6353 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 14 16 1 0 2 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 2 0 17 25 1 0 M END > 298199 > 1 $$$$ SciTegic03261213292D 29 32 0 0 1 0 999 V2000 5.9187 -7.2873 0.0000 C 0 0 5.3825 -6.9025 0.0000 O 0 0 4.6302 -7.2422 0.0000 C 0 0 4.5649 -7.8990 0.0000 O 0 0 3.9607 -6.7618 0.0000 C 0 0 2 0 0 0 3.9576 -5.9368 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6896 -6.3541 0.0000 C 0 0 3.1771 -7.0197 0.0000 C 0 0 1 0 0 0 2.9250 -7.8057 0.0000 C 0 0 3.4305 -8.4542 0.0000 C 0 0 3.1202 -9.2186 0.0000 C 0 0 2.3030 -9.3320 0.0000 C 0 0 1.9910 -10.0962 0.0000 O 0 0 1.3372 -10.1860 0.0000 C 0 0 1.7962 -8.6810 0.0000 C 0 0 2.1066 -7.9167 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 3 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 5 9 1 0 9 10 1 6 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 2 0 10 17 1 0 7 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 M END > 298649 > 1 $$$$ SciTegic03261213292D 28 31 0 0 1 0 999 V2000 7.3217 -8.2163 0.0000 C 0 0 6.7423 -8.5323 0.0000 O 0 0 6.0373 -8.1030 0.0000 C 0 0 5.3125 -8.4970 0.0000 C 0 0 4.6088 -8.0664 0.0000 C 0 0 4.6303 -7.2444 0.0000 C 0 0 5.3547 -6.8476 0.0000 C 0 0 6.0584 -7.2782 0.0000 C 0 0 3.9607 -6.7618 0.0000 C 0 0 2 0 0 0 3.9576 -5.9368 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6897 -6.3541 0.0000 C 0 0 3.1771 -7.0197 0.0000 C 0 0 1 0 0 0 2.9271 -7.8049 0.0000 C 0 0 3.3713 -8.2931 0.0000 O 0 0 2.2824 -7.9457 0.0000 O 0 0 2.9161 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 9 6 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 9 13 1 0 13 14 1 6 14 15 2 0 14 16 1 0 11 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 M END > 298679 > 1 $$$$ SciTegic03261213292D 30 34 0 0 0 0 999 V2000 2.7329 -6.1814 0.0000 O 0 0 3.1720 -5.6886 0.0000 C 0 0 2.9126 -4.9049 0.0000 C 0 0 2.1043 -4.7373 0.0000 C 0 0 1.8449 -3.9537 0.0000 N 0 0 2.3304 -3.2939 0.0000 N 0 0 1.8498 -2.6415 0.0000 N 0 0 1.0674 -2.8915 0.0000 C 0 0 0.3559 -2.4696 0.0000 C 0 0 -0.3666 -2.8900 0.0000 C 0 0 -0.3675 -3.7122 0.0000 C 0 0 0.3542 -4.1341 0.0000 C 0 0 1.0665 -3.7137 0.0000 C 0 0 3.9802 -5.8563 0.0000 N 0 0 4.2402 -6.6376 0.0000 C 0 0 5.0563 -6.8000 0.0000 C 0 0 5.6028 -6.1841 0.0000 C 0 0 5.3428 -5.4028 0.0000 C 0 0 4.5363 -5.2372 0.0000 C 0 0 5.8893 -4.7869 0.0000 N 0 0 6.6960 -4.9525 0.0000 C 0 0 6.9560 -5.7338 0.0000 N 0 0 6.4094 -6.3497 0.0000 C 0 0 6.6178 -6.9759 0.0000 O 0 0 7.2439 -4.3352 0.0000 N 0 0 8.0524 -4.4997 0.0000 C 0 0 8.5991 -3.8819 0.0000 C 0 0 8.3374 -3.0995 0.0000 C 0 0 7.5290 -2.9349 0.0000 C 0 0 6.9822 -3.5528 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 14 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 17 23 1 0 23 24 2 0 21 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 25 30 1 0 M END > 298721 > 1 $$$$ SciTegic03261213292D 29 33 0 0 0 0 999 V2000 2.7330 -6.1813 0.0000 O 0 0 3.1720 -5.6886 0.0000 C 0 0 2.9127 -4.9050 0.0000 C 0 0 2.1043 -4.7374 0.0000 C 0 0 1.8449 -3.9537 0.0000 N 0 0 2.3305 -3.2939 0.0000 N 0 0 1.8498 -2.6415 0.0000 N 0 0 1.0674 -2.8915 0.0000 C 0 0 0.3558 -2.4695 0.0000 C 0 0 -0.3666 -2.8900 0.0000 C 0 0 -0.3675 -3.7122 0.0000 C 0 0 0.3542 -4.1341 0.0000 C 0 0 1.0664 -3.7137 0.0000 C 0 0 3.9803 -5.8564 0.0000 N 0 0 4.2403 -6.6376 0.0000 C 0 0 5.0564 -6.8000 0.0000 C 0 0 5.6029 -6.1842 0.0000 C 0 0 5.3429 -5.4029 0.0000 C 0 0 4.5364 -5.2373 0.0000 C 0 0 5.8894 -4.7870 0.0000 N 0 0 6.6960 -4.9526 0.0000 C 0 0 6.9560 -5.7339 0.0000 N 0 0 6.4095 -6.3498 0.0000 C 0 0 6.6179 -6.9760 0.0000 O 0 0 7.2440 -4.3352 0.0000 N 0 0 8.0573 -4.4234 0.0000 C 0 0 8.3864 -3.6669 0.0000 C 0 0 7.7685 -3.1201 0.0000 C 0 0 7.0576 -3.5388 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 14 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 17 23 1 0 23 24 2 0 21 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 25 29 1 0 M END > 298743 > 1 $$$$ SciTegic03261213292D 28 32 0 0 0 0 999 V2000 3.3516 -4.4122 0.0000 O 0 0 2.9126 -4.9049 0.0000 C 0 0 2.1044 -4.7374 0.0000 C 0 0 1.8450 -3.9536 0.0000 N 0 0 2.3304 -3.2939 0.0000 N 0 0 1.8498 -2.6416 0.0000 N 0 0 1.0673 -2.8914 0.0000 C 0 0 0.3558 -2.4695 0.0000 C 0 0 -0.3666 -2.8900 0.0000 C 0 0 -0.3675 -3.7122 0.0000 C 0 0 0.3541 -4.1341 0.0000 C 0 0 1.0665 -3.7138 0.0000 C 0 0 3.1721 -5.6886 0.0000 N 0 0 3.9781 -5.8571 0.0000 C 0 0 4.2332 -6.6491 0.0000 C 0 0 3.6843 -7.2628 0.0000 C 0 0 2.8783 -7.0943 0.0000 C 0 0 2.6211 -6.3121 0.0000 C 0 0 2.3293 -7.7080 0.0000 N 0 0 2.5865 -8.4902 0.0000 C 0 0 3.3925 -8.6587 0.0000 N 0 0 3.9415 -8.0450 0.0000 C 0 0 4.5875 -8.1800 0.0000 O 0 0 2.0361 -9.1055 0.0000 N 0 0 2.2172 -9.9033 0.0000 C 0 0 1.5036 -10.3171 0.0000 C 0 0 0.8894 -9.7662 0.0000 C 0 0 1.2236 -9.0119 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 13 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 16 22 1 0 22 23 2 0 20 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 24 28 1 0 M END > 298753 > 1 $$$$ SciTegic03261213292D 27 31 0 0 1 0 999 V2000 4.6907 -10.3431 0.0000 F 0 0 4.4894 -9.7149 0.0000 C 0 0 5.0437 -9.1044 0.0000 C 0 0 4.7921 -8.3191 0.0000 C 0 0 3.9866 -8.1446 0.0000 C 0 0 3.4321 -8.7550 0.0000 C 0 0 3.6836 -9.5402 0.0000 C 0 0 3.7173 -7.3336 0.0000 C 0 0 2.8791 -7.1501 0.0000 C 0 0 2.6029 -6.3182 0.0000 C 0 0 2.9973 -6.7646 0.0000 C 0 0 3.9123 -6.4608 0.0000 C 0 0 4.0239 -5.8696 0.0000 C 0 0 4.2978 -6.6944 0.0000 C 0 0 3.1718 -5.6907 0.0000 N 0 0 2.9115 -4.9040 0.0000 C 0 0 3.3502 -4.4115 0.0000 O 0 0 2.1036 -4.7365 0.0000 C 0 0 1.8443 -3.9533 0.0000 N 0 0 2.3296 -3.2938 0.0000 N 0 0 1.8492 -2.6419 0.0000 N 0 0 1.0673 -2.8917 0.0000 C 0 0 0.3562 -2.4700 0.0000 C 0 0 -0.3659 -2.8902 0.0000 C 0 0 -0.3667 -3.7120 0.0000 C 0 0 0.3544 -4.1336 0.0000 C 0 0 1.0664 -3.7135 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 8 14 1 0 13 15 1 0 10 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 M END > 298835 > 1 $$$$ SciTegic03261213292D 29 33 0 0 1 0 999 V2000 1.6648 -5.2290 0.0000 C 0 0 2.1037 -4.7365 0.0000 C 0 0 2.9115 -4.9040 0.0000 C 0 0 3.1708 -5.6873 0.0000 C 0 0 2.7320 -6.1797 0.0000 O 0 0 3.9822 -5.8554 0.0000 N 0 0 4.2579 -6.6813 0.0000 C 0 0 4.8323 -6.5025 0.0000 C 0 0 5.0289 -5.5587 0.0000 C 0 0 4.5403 -5.2182 0.0000 C 0 0 5.3983 -5.3969 0.0000 C 0 0 5.6770 -6.2085 0.0000 C 0 0 5.1088 -6.8586 0.0000 C 0 0 6.5135 -6.3827 0.0000 C 0 0 6.7797 -7.1629 0.0000 C 0 0 7.5886 -7.3225 0.0000 C 0 0 8.1314 -6.7017 0.0000 C 0 0 8.7784 -6.8295 0.0000 F 0 0 7.8651 -5.9213 0.0000 C 0 0 7.0562 -5.7616 0.0000 C 0 0 1.8443 -3.9533 0.0000 N 0 0 2.3296 -3.2938 0.0000 N 0 0 1.8493 -2.6420 0.0000 N 0 0 1.0673 -2.8917 0.0000 C 0 0 0.3561 -2.4700 0.0000 C 0 0 -0.3659 -2.8902 0.0000 C 0 0 -0.3667 -3.7120 0.0000 C 0 0 0.3544 -4.1337 0.0000 C 0 0 1.0664 -3.7135 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 6 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 7 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 14 20 1 0 2 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 M END > 298925 > 1 $$$$ SciTegic03261213292D 29 32 0 0 1 0 999 V2000 1.6689 -5.2382 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.2447 -6.6463 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 6.4093 -6.3590 0.0000 C 0 0 6.9563 -5.7408 0.0000 C 0 0 7.7653 -5.9049 0.0000 C 0 0 8.3129 -5.2878 0.0000 C 0 0 9.1210 -5.4535 0.0000 C 0 0 9.3817 -6.2361 0.0000 N 0 0 10.0282 -6.3687 0.0000 C 0 0 8.8341 -6.8532 0.0000 C 0 0 8.0260 -6.6876 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 12 18 1 0 9 19 1 0 19 20 2 0 6 20 1 0 2 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 M END > 299229 > 1 $$$$ SciTegic03261213292D 32 35 0 0 1 0 999 V2000 4.3234 -4.6198 0.0000 C 0 0 4.5317 -5.2460 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 2 0 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0520 -6.8146 0.0000 N 0 0 5.5996 -6.1974 0.0000 N 0 0 6.4077 -6.3631 0.0000 C 0 0 6.6683 -7.1458 0.0000 C 0 0 6.1208 -7.7629 0.0000 C 0 0 5.3126 -7.5972 0.0000 C 0 0 4.8746 -8.0909 0.0000 O 0 0 6.9556 -5.7458 0.0000 C 0 0 6.6962 -4.9625 0.0000 C 0 0 7.2448 -4.3464 0.0000 C 0 0 8.0526 -4.5132 0.0000 C 0 0 8.6028 -3.8979 0.0000 O 0 0 9.2488 -4.0323 0.0000 C 0 0 8.3121 -5.2964 0.0000 C 0 0 7.7635 -5.9127 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 2 0 7 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 15 18 1 0 18 19 2 0 12 19 1 0 3 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 24 32 1 0 27 32 1 0 M END > 299657 > 1 $$$$ SciTegic03261213292D 22 24 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 4.9659 -8.8413 0.0000 O 0 0 3.9519 -8.0460 0.0000 N 0 0 3.6940 -7.2624 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 16 22 1 0 M END > 300139 > 1 $$$$ SciTegic03261213292D 23 25 0 0 1 0 999 V2000 2.9819 -9.5564 0.0000 C 0 0 3.1848 -8.9283 0.0000 O 0 0 3.9918 -8.7547 0.0000 C 0 0 4.2451 -7.9707 0.0000 C 0 0 5.0287 -7.7127 0.0000 C 0 0 5.0255 -6.8878 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.7576 -7.3051 0.0000 S 0 0 3.9841 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9128 0.0000 C 0 0 1 0 0 0 3.3550 -4.4198 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 4 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 6 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 300141 > 1 $$$$ SciTegic03261213292D 28 31 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 N 0 0 3.9519 -8.0460 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 5.0160 -8.9991 0.0000 C 0 0 5.6619 -9.1349 0.0000 O 0 0 4.4652 -9.6137 0.0000 C 0 0 4.6450 -10.4117 0.0000 C 0 0 3.9307 -10.8245 0.0000 C 0 0 3.3174 -10.2727 0.0000 C 0 0 3.6527 -9.5189 0.0000 S 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 19 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 24 28 1 0 M END > 300143 > 1 $$$$ SciTegic03261213292D 30 33 0 0 1 0 999 V2000 4.1124 -4.4319 0.0000 C 0 0 3.4663 -4.2973 0.0000 C 0 0 3.2599 -3.6705 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 1 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 N 0 0 3.9519 -8.0460 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 5.0160 -8.9991 0.0000 C 0 0 5.6619 -9.1349 0.0000 O 0 0 4.4652 -9.6137 0.0000 C 0 0 4.6450 -10.4117 0.0000 C 0 0 3.9307 -10.8245 0.0000 C 0 0 3.3174 -10.2727 0.0000 C 0 0 3.6527 -9.5189 0.0000 S 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 18 23 1 0 21 24 1 0 24 25 2 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 26 30 1 0 M END > 300145 > 1 $$$$ SciTegic03261213292D 30 33 0 0 1 0 999 V2000 4.1124 -4.4319 0.0000 C 0 0 3.4663 -4.2973 0.0000 C 0 0 3.2599 -3.6705 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 N 0 0 3.9519 -8.0460 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 5.0160 -8.9991 0.0000 C 0 0 5.6619 -9.1349 0.0000 O 0 0 4.4652 -9.6137 0.0000 C 0 0 4.6450 -10.4117 0.0000 C 0 0 3.9307 -10.8245 0.0000 C 0 0 3.3174 -10.2727 0.0000 C 0 0 3.6527 -9.5189 0.0000 S 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 18 23 1 0 21 24 1 0 24 25 2 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 26 30 1 0 M END > 300147 > 1 $$$$ SciTegic03261213292D 25 27 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3117 -7.5981 0.0000 N 0 0 4.8256 -8.2560 0.0000 N 0 0 5.3130 -8.9216 0.0000 C 0 0 5.1115 -9.5500 0.0000 C 0 0 6.0967 -8.6637 0.0000 C 0 0 6.6321 -9.0495 0.0000 C 0 0 6.0935 -7.8387 0.0000 C 0 0 6.6237 -7.4455 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 2 0 18 24 1 0 24 25 1 0 M END > 300149 > 1 $$$$ SciTegic03261213292D 27 29 0 0 1 0 999 V2000 4.1125 -4.4319 0.0000 C 0 0 3.4663 -4.2974 0.0000 C 0 0 3.2599 -3.6705 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3117 -7.5981 0.0000 N 0 0 4.8256 -8.2560 0.0000 N 0 0 5.3130 -8.9216 0.0000 C 0 0 5.1115 -9.5500 0.0000 C 0 0 6.0967 -8.6637 0.0000 C 0 0 6.6321 -9.0495 0.0000 C 0 0 6.0935 -7.8387 0.0000 C 0 0 6.6237 -7.4455 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 2 0 20 26 1 0 26 27 1 0 M END > 300151 > 1 $$$$ SciTegic03261213292D 21 23 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0256 -6.8877 0.0000 C 0 0 5.0287 -7.7127 0.0000 C 0 0 4.2451 -7.9706 0.0000 N 0 0 4.0435 -8.5991 0.0000 C 0 0 3.7576 -7.3051 0.0000 N 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 1 0 16 21 2 0 M END > 300153 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 3.3538 -4.4193 0.0000 C 0 0 2.9152 -4.9120 0.0000 C 0 0 1 0 0 0 2.1073 -4.7447 0.0000 C 0 0 1.8481 -3.9629 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8902 0.0000 C 0 0 0.3551 -2.4691 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7118 0.0000 C 0 0 0.3547 -4.1329 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1747 -5.6952 0.0000 N 0 0 3.9826 -5.8625 0.0000 C 0 0 4.4214 -5.3698 0.0000 O 0 0 4.2422 -6.6456 0.0000 C 0 0 5.0112 -6.8803 0.0000 C 0 0 5.0255 -7.7012 0.0000 C 0 0 5.6531 -8.2394 0.0000 N 0 0 5.4868 -9.0582 0.0000 C 0 0 4.7086 -9.3227 0.0000 C 0 0 4.0778 -8.7749 0.0000 C 0 0 4.2474 -7.9657 0.0000 N 0 0 3.7585 -7.3061 0.0000 N 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 18 23 1 0 23 24 1 0 16 24 2 0 M END > 300155 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 3.3538 -4.4193 0.0000 C 0 0 2.9152 -4.9120 0.0000 C 0 0 2 0 0 0 2.1073 -4.7447 0.0000 C 0 0 1.8481 -3.9629 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8902 0.0000 C 0 0 0.3551 -2.4691 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7118 0.0000 C 0 0 0.3547 -4.1329 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1747 -5.6952 0.0000 N 0 0 3.9826 -5.8625 0.0000 C 0 0 4.4214 -5.3698 0.0000 O 0 0 4.2422 -6.6456 0.0000 C 0 0 5.0112 -6.8803 0.0000 C 0 0 5.0255 -7.7012 0.0000 C 0 0 5.6531 -8.2394 0.0000 N 0 0 5.4868 -9.0582 0.0000 C 0 0 4.7086 -9.3227 0.0000 C 0 0 4.0778 -8.7749 0.0000 C 0 0 4.2474 -7.9657 0.0000 N 0 0 3.7585 -7.3061 0.0000 N 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 18 23 1 0 23 24 1 0 16 24 2 0 M END > 300157 > 1 $$$$ SciTegic03261213292D 28 31 0 0 1 0 999 V2000 3.3562 -4.4142 0.0000 C 0 0 2.9164 -4.9080 0.0000 C 0 0 2 0 0 0 2.1066 -4.7400 0.0000 C 0 0 1.8466 -3.9549 0.0000 N 0 0 2.3330 -3.2939 0.0000 N 0 0 1.8516 -2.6403 0.0000 N 0 0 1.0677 -2.8907 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1356 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 3.1763 -5.6931 0.0000 N 0 0 3.9861 -5.8609 0.0000 C 0 0 4.4259 -5.3672 0.0000 O 0 0 4.2459 -6.6461 0.0000 C 0 0 5.0558 -6.8140 0.0000 C 0 0 5.3156 -7.5991 0.0000 N 0 0 4.7658 -8.2142 0.0000 C 0 0 5.0309 -9.0045 0.0000 N 0 0 5.8385 -9.1730 0.0000 C 0 0 6.0962 -9.9567 0.0000 C 0 0 6.9038 -10.1252 0.0000 C 0 0 7.4536 -9.5101 0.0000 C 0 0 7.1959 -8.7264 0.0000 C 0 0 6.3883 -8.5579 0.0000 C 0 0 6.1306 -7.7742 0.0000 C 0 0 6.5728 -7.2826 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 26 27 1 0 18 27 1 0 27 28 2 0 M END > 300159 > 1 $$$$ SciTegic03261213292D 16 17 0 0 1 0 999 V2000 3.3537 -4.4192 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 2 0 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1746 -5.6950 0.0000 N 0 0 3.9824 -5.8623 0.0000 C 0 0 4.1900 -6.4885 0.0000 O 0 0 4.4211 -5.3696 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 M END > 300161 > 1 $$$$ SciTegic03261213292D 20 22 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 1 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0256 -6.8877 0.0000 C 0 0 5.0287 -7.7127 0.0000 C 0 0 4.2451 -7.9706 0.0000 C 0 0 3.7576 -7.3051 0.0000 S 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 16 20 1 0 M END > 300163 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 3.3562 -4.4142 0.0000 C 0 0 2.9163 -4.9079 0.0000 C 0 0 1 0 0 0 2.1066 -4.7400 0.0000 C 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8515 -2.6403 0.0000 N 0 0 1.0676 -2.8907 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1356 0.0000 C 0 0 1.0669 -3.7145 0.0000 C 0 0 3.1762 -5.6930 0.0000 N 0 0 3.9860 -5.8610 0.0000 C 0 0 4.4258 -5.3672 0.0000 O 0 0 4.2460 -6.6460 0.0000 C 0 0 5.0535 -6.8148 0.0000 C 0 0 5.3092 -7.6083 0.0000 C 0 0 4.7591 -8.2232 0.0000 C 0 0 5.0168 -9.0069 0.0000 O 0 0 4.4668 -9.6217 0.0000 C 0 0 3.6592 -9.4529 0.0000 C 0 0 3.4015 -8.6692 0.0000 O 0 0 3.9516 -8.0543 0.0000 C 0 0 3.6939 -7.2706 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 19 24 1 0 24 25 2 0 16 25 1 0 M END > 300165 > 1 $$$$ SciTegic03261213292D 18 20 0 0 1 0 999 V2000 3.3549 -4.4198 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 1 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 3.9840 -5.8635 0.0000 C 0 0 4.4229 -5.3706 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 4.8431 -7.1490 0.0000 C 0 0 4.0594 -7.4069 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 16 18 1 0 M END > 300167 > 1 $$$$ SciTegic03261213292D 23 25 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 1 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 M END > 300169 > 1 $$$$ SciTegic03261213292D 21 23 0 0 1 0 999 V2000 3.3549 -4.4198 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 3.9840 -5.8635 0.0000 C 0 0 4.4229 -5.3706 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0512 -6.8155 0.0000 C 0 0 5.3092 -7.5991 0.0000 C 0 0 4.7595 -8.2143 0.0000 N 0 0 3.9519 -8.0459 0.0000 C 0 0 3.6939 -7.2623 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 M END > 300171 > 1 $$$$ SciTegic03261213292D 21 23 0 0 1 0 999 V2000 3.3549 -4.4198 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 1 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 3.9840 -5.8635 0.0000 C 0 0 4.4229 -5.3706 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0512 -6.8155 0.0000 C 0 0 5.3092 -7.5991 0.0000 N 0 0 4.7595 -8.2143 0.0000 C 0 0 3.9519 -8.0459 0.0000 C 0 0 3.6939 -7.2623 0.0000 N 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 M END > 300173 > 1 $$$$ SciTegic03261213292D 20 22 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 2 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9841 -5.8636 0.0000 C 0 0 4.4230 -5.3707 0.0000 O 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0256 -6.8878 0.0000 O 0 0 5.0287 -7.7128 0.0000 C 0 0 4.2451 -7.9707 0.0000 C 0 0 3.7576 -7.3051 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 16 20 2 0 M END > 300175 > 1 $$$$ SciTegic03261213292D 21 23 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 1 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.6940 -7.2624 0.0000 N 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 M END > 300177 > 1 $$$$ SciTegic03261213292D 21 23 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.6940 -7.2624 0.0000 N 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 M END > 300179 > 1 $$$$ SciTegic03261213292D 23 25 0 0 1 0 999 V2000 4.1124 -4.4319 0.0000 C 0 0 3.4663 -4.2973 0.0000 C 0 0 3.2599 -3.6705 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.6940 -7.2624 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 M END > 300181 > 1 $$$$ SciTegic03261213292D 19 21 0 0 1 0 999 V2000 3.3551 -4.4199 0.0000 C 0 0 2.9162 -4.9128 0.0000 C 0 0 1 0 0 0 2.1079 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3301 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3547 -2.4687 0.0000 C 0 0 -0.3674 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.1759 -5.6963 0.0000 N 0 0 3.9842 -5.8637 0.0000 C 0 0 4.4231 -5.3708 0.0000 O 0 0 4.2439 -6.6473 0.0000 C 0 0 4.9715 -6.9920 0.0000 C 0 0 4.5998 -7.7286 0.0000 C 0 0 3.8632 -7.3568 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 16 19 1 0 M END > 300183 > 1 $$$$ SciTegic03261213292D 22 24 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 1 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 5.5997 -6.1975 0.0000 N 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 M END > 300185 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 3.3537 -4.4192 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 1 0 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1746 -5.6949 0.0000 N 0 0 3.9824 -5.8622 0.0000 C 0 0 4.4210 -5.3696 0.0000 O 0 0 4.2420 -6.6454 0.0000 C 0 0 5.0480 -6.8087 0.0000 C 0 0 5.3169 -7.5996 0.0000 C 0 0 4.7628 -8.2132 0.0000 C 0 0 4.8528 -9.0291 0.0000 O 0 0 4.0990 -9.3669 0.0000 C 0 0 3.5564 -8.7658 0.0000 O 0 0 3.9574 -8.0496 0.0000 C 0 0 3.6866 -7.2686 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 19 23 1 0 23 24 2 0 16 24 1 0 M END > 300187 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 3.3537 -4.4192 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 2 0 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1746 -5.6949 0.0000 N 0 0 3.9824 -5.8622 0.0000 C 0 0 4.4210 -5.3696 0.0000 O 0 0 4.2420 -6.6454 0.0000 C 0 0 5.0480 -6.8087 0.0000 C 0 0 5.3169 -7.5996 0.0000 C 0 0 4.7628 -8.2132 0.0000 C 0 0 4.8528 -9.0291 0.0000 O 0 0 4.0990 -9.3669 0.0000 C 0 0 3.5564 -8.7658 0.0000 O 0 0 3.9574 -8.0496 0.0000 C 0 0 3.6866 -7.2686 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 19 23 1 0 23 24 2 0 16 24 1 0 M END > 300189 > 1 $$$$ SciTegic03261213292D 24 26 0 0 1 0 999 V2000 7.9147 -6.8157 0.0000 C 0 0 7.4774 -7.3099 0.0000 O 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2 0 0 0 3.3550 -4.4198 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 1 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 6 23 1 0 23 24 2 0 3 24 1 0 M END > 300191 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 7.9151 -6.8153 0.0000 C 0 0 7.4778 -7.3096 0.0000 O 0 0 6.6688 -7.1456 0.0000 C 0 0 6.1213 -7.7628 0.0000 C 0 0 5.3131 -7.5971 0.0000 C 0 0 5.0524 -6.8145 0.0000 C 0 0 5.6000 -6.1973 0.0000 C 0 0 6.4081 -6.3629 0.0000 C 0 0 4.2439 -6.6472 0.0000 C 0 0 4.1256 -7.4005 0.0000 C 0 0 3.5093 -6.8519 0.0000 C 0 0 3.9841 -5.8637 0.0000 C 0 0 4.4230 -5.3707 0.0000 O 0 0 3.1758 -5.6963 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2 0 0 0 3.3551 -4.4199 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 1 0 9 11 1 0 9 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 1 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 300193 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 1 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9841 -5.8636 0.0000 C 0 0 4.4230 -5.3707 0.0000 O 0 0 4.2438 -6.6472 0.0000 C 0 0 4.1256 -7.4005 0.0000 C 0 0 3.5093 -6.8519 0.0000 C 0 0 5.0523 -6.8144 0.0000 C 0 0 5.3116 -7.5976 0.0000 C 0 0 6.1195 -7.7647 0.0000 C 0 0 6.6681 -7.1485 0.0000 C 0 0 6.4088 -6.3653 0.0000 C 0 0 5.6010 -6.1983 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 16 18 1 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 300195 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 3.3537 -4.4192 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 1 0 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1746 -5.6949 0.0000 N 0 0 3.9824 -5.8622 0.0000 C 0 0 4.4210 -5.3696 0.0000 O 0 0 4.2420 -6.6454 0.0000 C 0 0 5.0498 -6.8128 0.0000 C 0 0 5.6489 -6.2547 0.0000 C 0 0 6.3518 -6.6568 0.0000 N 0 0 6.1940 -7.4623 0.0000 C 0 0 6.6947 -8.1200 0.0000 C 0 0 6.3606 -8.8858 0.0000 C 0 0 5.5443 -8.9813 0.0000 C 0 0 5.0424 -8.3136 0.0000 C 0 0 5.3777 -7.5578 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 300197 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 3.3537 -4.4192 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 1 0 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1746 -5.6949 0.0000 N 0 0 3.9824 -5.8622 0.0000 C 0 0 4.4210 -5.3696 0.0000 O 0 0 4.2420 -6.6454 0.0000 C 0 0 5.0498 -6.8128 0.0000 C 0 0 5.3093 -7.5958 0.0000 N 0 0 4.8243 -8.2554 0.0000 N 0 0 5.3048 -8.9072 0.0000 C 0 0 6.0868 -8.6572 0.0000 C 0 0 6.7980 -9.0787 0.0000 C 0 0 7.5199 -8.6582 0.0000 C 0 0 7.5206 -7.8364 0.0000 C 0 0 6.7993 -7.4150 0.0000 C 0 0 6.0874 -7.8354 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 300199 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 3.3537 -4.4192 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 2 0 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1746 -5.6949 0.0000 N 0 0 3.9824 -5.8622 0.0000 C 0 0 4.4210 -5.3696 0.0000 O 0 0 4.2420 -6.6454 0.0000 C 0 0 5.0498 -6.8128 0.0000 C 0 0 5.3093 -7.5958 0.0000 N 0 0 4.8243 -8.2554 0.0000 N 0 0 5.3048 -8.9072 0.0000 C 0 0 6.0868 -8.6572 0.0000 C 0 0 6.7980 -9.0787 0.0000 C 0 0 7.5199 -8.6582 0.0000 C 0 0 7.5206 -7.8364 0.0000 C 0 0 6.7993 -7.4150 0.0000 C 0 0 6.0874 -7.8354 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 300201 > 1 $$$$ SciTegic03261213292D 23 25 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 1 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0520 -6.8146 0.0000 S 0 0 5.3116 -7.5980 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 5.8275 -9.1653 0.0000 N 0 0 5.0199 -8.9969 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 M END > 300203 > 1 $$$$ SciTegic03261213292D 23 25 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0520 -6.8146 0.0000 S 0 0 5.3116 -7.5980 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 5.8275 -9.1653 0.0000 N 0 0 5.0199 -8.9969 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 M END > 300205 > 1 $$$$ SciTegic03261213292D 22 24 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 1 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0513 -6.8157 0.0000 C 0 0 5.3093 -7.5992 0.0000 N 0 0 4.7596 -8.2145 0.0000 C 0 0 4.9660 -8.8413 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.6940 -7.2624 0.0000 N 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 16 22 1 0 M END > 300207 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 3.3562 -4.4142 0.0000 C 0 0 2.9164 -4.9080 0.0000 C 0 0 2 0 0 0 2.1067 -4.7400 0.0000 C 0 0 1.8466 -3.9549 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8516 -2.6403 0.0000 N 0 0 1.0677 -2.8906 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3689 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 3.1764 -5.6931 0.0000 N 0 0 3.9861 -5.8610 0.0000 C 0 0 4.4259 -5.3673 0.0000 O 0 0 4.2460 -6.6461 0.0000 C 0 0 3.6904 -7.2676 0.0000 N 0 0 3.9527 -8.0498 0.0000 C 0 0 4.7707 -8.2107 0.0000 C 0 0 5.3169 -7.5923 0.0000 C 0 0 6.1254 -7.7563 0.0000 C 0 0 6.6715 -7.1380 0.0000 C 0 0 6.4092 -6.3558 0.0000 C 0 0 5.6007 -6.1918 0.0000 C 0 0 5.0545 -6.8101 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 16 25 1 0 20 25 1 0 M END > 300209 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 3.3562 -4.4142 0.0000 C 0 0 2.9164 -4.9080 0.0000 C 0 0 1 0 0 0 2.1067 -4.7400 0.0000 C 0 0 1.8466 -3.9549 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8516 -2.6403 0.0000 N 0 0 1.0677 -2.8906 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3689 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 3.1764 -5.6931 0.0000 N 0 0 3.9861 -5.8610 0.0000 C 0 0 4.4259 -5.3673 0.0000 O 0 0 4.2460 -6.6461 0.0000 C 0 0 3.6904 -7.2676 0.0000 N 0 0 3.9527 -8.0498 0.0000 C 0 0 4.7707 -8.2107 0.0000 C 0 0 5.3169 -7.5923 0.0000 C 0 0 6.1254 -7.7563 0.0000 C 0 0 6.6715 -7.1380 0.0000 C 0 0 6.4092 -6.3558 0.0000 C 0 0 5.6007 -6.1918 0.0000 C 0 0 5.0545 -6.8101 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 16 25 1 0 20 25 1 0 M END > 300211 > 1 $$$$ SciTegic03261213292D 22 24 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6472 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 4.7596 -8.2145 0.0000 C 0 0 5.3093 -7.5992 0.0000 N 0 0 5.0513 -6.8157 0.0000 C 0 0 5.4910 -6.3235 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 21 22 1 0 M END > 300213 > 1 $$$$ SciTegic03261213292D 27 30 0 0 1 0 999 V2000 3.3562 -4.4142 0.0000 C 0 0 2.9163 -4.9080 0.0000 C 0 0 1 0 0 0 2.1066 -4.7399 0.0000 C 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3332 -3.2938 0.0000 N 0 0 1.8515 -2.6404 0.0000 N 0 0 1.0677 -2.8907 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3530 -4.1357 0.0000 C 0 0 1.0668 -3.7144 0.0000 C 0 0 3.1763 -5.6931 0.0000 N 0 0 3.9861 -5.8611 0.0000 C 0 0 4.4260 -5.3673 0.0000 O 0 0 4.2460 -6.6461 0.0000 C 0 0 5.0557 -6.8141 0.0000 C 0 0 5.6093 -6.1907 0.0000 N 0 0 6.4164 -6.3614 0.0000 N 0 0 6.6702 -7.1555 0.0000 C 0 0 7.3167 -7.2943 0.0000 O 0 0 6.1188 -7.7691 0.0000 C 0 0 6.3746 -8.5534 0.0000 C 0 0 5.8232 -9.1670 0.0000 C 0 0 5.0160 -8.9963 0.0000 C 0 0 4.7601 -8.2120 0.0000 C 0 0 5.3116 -7.5984 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 17 27 1 0 22 27 1 0 M END > 300215 > 1 $$$$ SciTegic03261213292D 27 30 0 0 1 0 999 V2000 3.3562 -4.4142 0.0000 C 0 0 2.9163 -4.9080 0.0000 C 0 0 2 0 0 0 2.1066 -4.7399 0.0000 C 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3332 -3.2938 0.0000 N 0 0 1.8515 -2.6404 0.0000 N 0 0 1.0677 -2.8907 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3530 -4.1357 0.0000 C 0 0 1.0668 -3.7144 0.0000 C 0 0 3.1763 -5.6931 0.0000 N 0 0 3.9861 -5.8611 0.0000 C 0 0 4.4260 -5.3673 0.0000 O 0 0 4.2460 -6.6461 0.0000 C 0 0 5.0557 -6.8141 0.0000 C 0 0 5.6093 -6.1907 0.0000 N 0 0 6.4164 -6.3614 0.0000 N 0 0 6.6702 -7.1555 0.0000 C 0 0 7.3167 -7.2943 0.0000 O 0 0 6.1188 -7.7691 0.0000 C 0 0 6.3746 -8.5534 0.0000 C 0 0 5.8232 -9.1670 0.0000 C 0 0 5.0160 -8.9963 0.0000 C 0 0 4.7601 -8.2120 0.0000 C 0 0 5.3116 -7.5984 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 17 27 1 0 22 27 1 0 M END > 300217 > 1 $$$$ SciTegic03261213292D 27 30 0 0 1 0 999 V2000 3.3537 -4.4192 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 1 0 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1746 -5.6949 0.0000 N 0 0 3.9824 -5.8622 0.0000 C 0 0 4.4210 -5.3696 0.0000 O 0 0 4.2420 -6.6454 0.0000 C 0 0 5.0498 -6.8128 0.0000 C 0 0 5.3093 -7.5958 0.0000 N 0 0 4.8243 -8.2554 0.0000 C 0 0 4.1647 -8.2559 0.0000 O 0 0 5.3048 -8.9072 0.0000 O 0 0 6.0868 -8.6572 0.0000 C 0 0 6.7980 -9.0787 0.0000 C 0 0 7.5199 -8.6582 0.0000 C 0 0 7.5206 -7.8364 0.0000 C 0 0 6.7993 -7.4150 0.0000 C 0 0 6.0874 -7.8354 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 18 27 1 0 22 27 1 0 M END > 300219 > 1 $$$$ SciTegic03261213292D 27 30 0 0 1 0 999 V2000 3.3537 -4.4192 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 2 0 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1746 -5.6949 0.0000 N 0 0 3.9824 -5.8622 0.0000 C 0 0 4.4210 -5.3696 0.0000 O 0 0 4.2420 -6.6454 0.0000 C 0 0 5.0498 -6.8128 0.0000 C 0 0 5.3093 -7.5958 0.0000 N 0 0 4.8243 -8.2554 0.0000 C 0 0 4.1647 -8.2559 0.0000 O 0 0 5.3048 -8.9072 0.0000 O 0 0 6.0868 -8.6572 0.0000 C 0 0 6.7980 -9.0787 0.0000 C 0 0 7.5199 -8.6582 0.0000 C 0 0 7.5206 -7.8364 0.0000 C 0 0 6.7993 -7.4150 0.0000 C 0 0 6.0874 -7.8354 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 18 27 1 0 22 27 1 0 M END > 300221 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 3.3537 -4.4192 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 1 0 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1746 -5.6949 0.0000 N 0 0 3.9824 -5.8622 0.0000 C 0 0 4.4210 -5.3696 0.0000 O 0 0 4.2420 -6.6454 0.0000 C 0 0 5.0498 -6.8128 0.0000 N 0 0 5.6489 -6.2547 0.0000 C 0 0 5.5732 -5.5994 0.0000 C 0 0 6.3518 -6.6568 0.0000 N 0 0 6.1940 -7.4623 0.0000 C 0 0 6.6947 -8.1200 0.0000 C 0 0 6.3606 -8.8858 0.0000 C 0 0 5.5443 -8.9813 0.0000 C 0 0 5.0424 -8.3136 0.0000 C 0 0 5.3777 -7.5578 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 17 26 1 0 21 26 1 0 M END > 300223 > 1 $$$$ SciTegic03261213292D 23 25 0 0 1 0 999 V2000 3.3544 -4.4195 0.0000 C 0 0 2.9156 -4.9123 0.0000 C 0 0 2 0 0 0 2.1075 -4.7450 0.0000 C 0 0 1.8483 -3.9629 0.0000 N 0 0 2.3296 -3.2914 0.0000 N 0 0 1.8486 -2.6397 0.0000 N 0 0 1.0666 -2.8902 0.0000 C 0 0 0.3549 -2.4690 0.0000 C 0 0 -0.3670 -2.8898 0.0000 C 0 0 -0.3672 -3.7118 0.0000 C 0 0 0.3545 -4.1330 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 3.1752 -5.6956 0.0000 N 0 0 3.9833 -5.8629 0.0000 C 0 0 4.4221 -5.3701 0.0000 O 0 0 4.2429 -6.6463 0.0000 C 0 0 5.0509 -6.8137 0.0000 C 0 0 5.3106 -7.5969 0.0000 N 0 0 4.8245 -8.2546 0.0000 N 0 0 5.3119 -8.9200 0.0000 C 0 0 6.0953 -8.6622 0.0000 C 0 0 6.0921 -7.8374 0.0000 C 0 0 6.6222 -7.4444 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 18 22 1 0 22 23 1 0 M END > 300225 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 3.3538 -4.4193 0.0000 C 0 0 2.9152 -4.9120 0.0000 C 0 0 1 0 0 0 2.1073 -4.7447 0.0000 C 0 0 1.8481 -3.9629 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8902 0.0000 C 0 0 0.3551 -2.4691 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7118 0.0000 C 0 0 0.3547 -4.1329 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1747 -5.6952 0.0000 N 0 0 3.9826 -5.8625 0.0000 C 0 0 4.4214 -5.3698 0.0000 O 0 0 4.2422 -6.6456 0.0000 C 0 0 3.7571 -7.3053 0.0000 C 0 0 4.2378 -7.9571 0.0000 N 0 0 5.0197 -7.7072 0.0000 N 0 0 5.7309 -8.1286 0.0000 C 0 0 6.4529 -7.7082 0.0000 C 0 0 6.4536 -6.8863 0.0000 C 0 0 5.7322 -6.4648 0.0000 N 0 0 5.0203 -6.8853 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 16 24 2 0 19 24 1 0 M END > 300227 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 4.1110 -4.4314 0.0000 C 0 0 3.4651 -4.2969 0.0000 C 0 0 3.2589 -3.6703 0.0000 C 0 0 2.9152 -4.9120 0.0000 C 0 0 1 0 0 0 2.1073 -4.7447 0.0000 C 0 0 1.8481 -3.9629 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8902 0.0000 C 0 0 0.3551 -2.4691 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7118 0.0000 C 0 0 0.3547 -4.1329 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1747 -5.6952 0.0000 N 0 0 3.9826 -5.8625 0.0000 C 0 0 4.4214 -5.3698 0.0000 O 0 0 4.2422 -6.6456 0.0000 C 0 0 3.7571 -7.3053 0.0000 C 0 0 4.2378 -7.9571 0.0000 N 0 0 5.0197 -7.7072 0.0000 N 0 0 5.7309 -8.1286 0.0000 C 0 0 6.4529 -7.7082 0.0000 C 0 0 6.4536 -6.8863 0.0000 C 0 0 5.7322 -6.4648 0.0000 N 0 0 5.0203 -6.8853 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 18 26 2 0 21 26 1 0 M END > 300229 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 4.1110 -4.4314 0.0000 C 0 0 3.4651 -4.2969 0.0000 C 0 0 3.2589 -3.6703 0.0000 C 0 0 2.9152 -4.9120 0.0000 C 0 0 2 0 0 0 2.1073 -4.7447 0.0000 C 0 0 1.8481 -3.9629 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8902 0.0000 C 0 0 0.3551 -2.4691 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7118 0.0000 C 0 0 0.3547 -4.1329 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1747 -5.6952 0.0000 N 0 0 3.9826 -5.8625 0.0000 C 0 0 4.4214 -5.3698 0.0000 O 0 0 4.2422 -6.6456 0.0000 C 0 0 3.7571 -7.3053 0.0000 C 0 0 4.2378 -7.9571 0.0000 N 0 0 5.0197 -7.7072 0.0000 N 0 0 5.7309 -8.1286 0.0000 C 0 0 6.4529 -7.7082 0.0000 C 0 0 6.4536 -6.8863 0.0000 C 0 0 5.7322 -6.4648 0.0000 N 0 0 5.0203 -6.8853 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 18 26 2 0 21 26 1 0 M END > 300231 > 1 $$$$ SciTegic03261213292D 22 24 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 1 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 N 0 0 4.7596 -8.2144 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.5122 -8.5381 0.0000 O 0 0 3.6940 -7.2624 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 16 22 1 0 M END > 300233 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 3.3537 -4.4192 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 1 0 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1746 -5.6949 0.0000 N 0 0 3.9824 -5.8622 0.0000 C 0 0 4.4210 -5.3696 0.0000 O 0 0 4.2420 -6.6454 0.0000 C 0 0 5.0480 -6.8087 0.0000 C 0 0 5.3169 -7.5996 0.0000 C 0 0 4.7628 -8.2132 0.0000 C 0 0 3.9574 -8.0496 0.0000 C 0 0 3.6866 -7.2686 0.0000 C 0 0 3.5564 -8.7658 0.0000 N 0 0 4.0990 -9.3669 0.0000 C 0 0 3.9631 -10.0124 0.0000 C 0 0 4.8528 -9.0291 0.0000 N 0 0 5.4253 -9.3568 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 19 25 1 0 25 26 1 0 M END > 300235 > 1 $$$$ SciTegic03261213292D 22 24 0 0 1 0 999 V2000 3.3632 -4.4236 0.0000 C 0 0 2.9229 -4.9182 0.0000 C 0 0 2 0 0 0 2.1118 -4.7502 0.0000 C 0 0 1.8517 -3.9653 0.0000 N 0 0 2.3348 -3.2914 0.0000 N 0 0 1.8520 -2.6373 0.0000 N 0 0 1.0672 -2.8887 0.0000 C 0 0 0.3529 -2.4660 0.0000 C 0 0 -0.3716 -2.8883 0.0000 C 0 0 -0.3718 -3.7133 0.0000 C 0 0 0.3525 -4.1360 0.0000 C 0 0 1.0670 -3.7137 0.0000 C 0 0 3.1834 -5.7043 0.0000 N 0 0 3.9945 -5.8722 0.0000 C 0 0 4.4348 -5.3776 0.0000 O 0 0 4.2550 -6.6584 0.0000 C 0 0 5.0394 -6.8997 0.0000 C 0 0 5.5713 -6.5054 0.0000 C 0 0 5.0426 -7.7274 0.0000 O 0 0 4.2563 -7.9863 0.0000 N 0 0 3.7671 -7.3185 0.0000 C 0 0 3.1049 -7.3171 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 16 21 1 0 21 22 1 0 M END > 300237 > 1 $$$$ SciTegic03261213292D 24 26 0 0 1 0 999 V2000 4.1232 -4.4357 0.0000 C 0 0 3.4749 -4.3007 0.0000 C 0 0 3.2679 -3.6717 0.0000 C 0 0 2.9229 -4.9182 0.0000 C 0 0 1 0 0 0 2.1118 -4.7502 0.0000 C 0 0 1.8517 -3.9653 0.0000 N 0 0 2.3348 -3.2914 0.0000 N 0 0 1.8520 -2.6373 0.0000 N 0 0 1.0672 -2.8887 0.0000 C 0 0 0.3529 -2.4660 0.0000 C 0 0 -0.3716 -2.8883 0.0000 C 0 0 -0.3718 -3.7133 0.0000 C 0 0 0.3525 -4.1360 0.0000 C 0 0 1.0670 -3.7137 0.0000 C 0 0 3.1834 -5.7043 0.0000 N 0 0 3.9945 -5.8722 0.0000 C 0 0 4.4348 -5.3776 0.0000 O 0 0 4.2550 -6.6584 0.0000 C 0 0 5.0394 -6.8997 0.0000 C 0 0 5.5713 -6.5054 0.0000 C 0 0 5.0426 -7.7274 0.0000 O 0 0 4.2563 -7.9863 0.0000 N 0 0 3.7671 -7.3185 0.0000 C 0 0 3.1049 -7.3171 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 2 0 18 23 1 0 23 24 1 0 M END > 300239 > 1 $$$$ SciTegic03261213292D 24 26 0 0 1 0 999 V2000 4.1232 -4.4357 0.0000 C 0 0 3.4749 -4.3007 0.0000 C 0 0 3.2679 -3.6717 0.0000 C 0 0 2.9229 -4.9182 0.0000 C 0 0 2 0 0 0 2.1118 -4.7502 0.0000 C 0 0 1.8517 -3.9653 0.0000 N 0 0 2.3348 -3.2914 0.0000 N 0 0 1.8520 -2.6373 0.0000 N 0 0 1.0672 -2.8887 0.0000 C 0 0 0.3529 -2.4660 0.0000 C 0 0 -0.3716 -2.8883 0.0000 C 0 0 -0.3718 -3.7133 0.0000 C 0 0 0.3525 -4.1360 0.0000 C 0 0 1.0670 -3.7137 0.0000 C 0 0 3.1834 -5.7043 0.0000 N 0 0 3.9945 -5.8722 0.0000 C 0 0 4.4348 -5.3776 0.0000 O 0 0 4.2550 -6.6584 0.0000 C 0 0 5.0394 -6.8997 0.0000 C 0 0 5.5713 -6.5054 0.0000 C 0 0 5.0426 -7.7274 0.0000 O 0 0 4.2563 -7.9863 0.0000 N 0 0 3.7671 -7.3185 0.0000 C 0 0 3.1049 -7.3171 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 2 0 18 23 1 0 23 24 1 0 M END > 300241 > 1 $$$$ SciTegic03261213292D 22 24 0 0 1 0 999 V2000 5.6316 -8.8557 0.0000 C 0 0 5.6991 -8.1988 0.0000 C 0 0 5.0312 -7.7153 0.0000 N 0 0 5.0280 -6.8898 0.0000 C 0 0 4.2458 -6.6492 0.0000 C 0 0 3.7594 -7.3075 0.0000 C 0 0 4.2471 -7.9734 0.0000 N 0 0 3.9860 -5.8651 0.0000 C 0 0 4.4251 -5.3719 0.0000 O 0 0 3.1772 -5.6976 0.0000 N 0 0 2.9173 -4.9137 0.0000 C 0 0 1 0 0 0 3.3565 -4.4205 0.0000 C 0 0 2.1085 -4.7462 0.0000 C 0 0 1.8491 -3.9635 0.0000 N 0 0 2.3309 -3.2914 0.0000 N 0 0 1.8494 -2.6391 0.0000 N 0 0 1.0667 -2.8898 0.0000 C 0 0 0.3544 -2.4683 0.0000 C 0 0 -0.3681 -2.8894 0.0000 C 0 0 -0.3682 -3.7122 0.0000 C 0 0 0.3541 -4.1337 0.0000 C 0 0 1.0666 -3.7126 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 3 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 6 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 300243 > 1 $$$$ SciTegic03261213292D 24 26 0 0 1 0 999 V2000 5.6316 -8.8557 0.0000 C 0 0 5.6991 -8.1988 0.0000 C 0 0 5.0312 -7.7153 0.0000 N 0 0 5.0280 -6.8898 0.0000 C 0 0 4.2458 -6.6492 0.0000 C 0 0 3.7594 -7.3075 0.0000 C 0 0 4.2471 -7.9734 0.0000 N 0 0 3.9860 -5.8651 0.0000 C 0 0 4.4251 -5.3719 0.0000 O 0 0 3.1772 -5.6976 0.0000 N 0 0 2.9173 -4.9137 0.0000 C 0 0 2 0 0 0 2.1085 -4.7462 0.0000 C 0 0 1.8491 -3.9635 0.0000 N 0 0 2.3309 -3.2914 0.0000 N 0 0 1.8494 -2.6391 0.0000 N 0 0 1.0667 -2.8898 0.0000 C 0 0 0.3544 -2.4683 0.0000 C 0 0 -0.3681 -2.8894 0.0000 C 0 0 -0.3682 -3.7122 0.0000 C 0 0 0.3541 -4.1337 0.0000 C 0 0 1.0666 -3.7126 0.0000 C 0 0 3.4653 -4.2957 0.0000 C 0 0 3.2569 -3.6691 0.0000 C 0 0 4.1122 -4.4282 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 3 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 11 10 1 6 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 11 22 1 0 22 23 1 0 22 24 1 0 M END > 300245 > 1 $$$$ SciTegic03261213292D 25 27 0 0 1 0 999 V2000 4.4475 -9.2579 0.0000 C 0 0 4.0024 -8.7686 0.0000 C 0 0 4.2529 -7.9816 0.0000 N 0 0 3.7643 -7.3144 0.0000 C 0 0 4.2516 -6.6550 0.0000 C 0 0 3.9913 -5.8697 0.0000 C 0 0 4.4312 -5.3756 0.0000 O 0 0 3.1811 -5.7019 0.0000 N 0 0 2.9209 -4.9165 0.0000 C 0 0 2 0 0 0 2.1106 -4.7487 0.0000 C 0 0 1.8508 -3.9647 0.0000 N 0 0 2.3334 -3.2914 0.0000 N 0 0 1.8511 -2.6380 0.0000 N 0 0 1.0670 -2.8891 0.0000 C 0 0 0.3535 -2.4668 0.0000 C 0 0 -0.3703 -2.8888 0.0000 C 0 0 -0.3705 -3.7129 0.0000 C 0 0 0.3531 -4.1352 0.0000 C 0 0 1.0669 -3.7132 0.0000 C 0 0 3.4698 -4.2974 0.0000 C 0 0 3.2610 -3.6697 0.0000 C 0 0 4.1178 -4.4302 0.0000 C 0 0 5.0352 -6.8961 0.0000 C 0 0 5.5667 -6.5021 0.0000 C 0 0 5.0384 -7.7231 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 9 8 1 6 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 9 20 1 0 20 21 1 0 20 22 1 0 5 23 1 0 23 24 1 0 23 25 2 0 3 25 1 0 M END > 300247 > 1 $$$$ SciTegic03261213292D 24 26 0 0 1 0 999 V2000 4.1144 -4.4325 0.0000 C 0 0 3.4678 -4.2979 0.0000 C 0 0 3.2614 -3.6707 0.0000 C 0 0 2.9173 -4.9137 0.0000 C 0 0 1 0 0 0 2.1085 -4.7462 0.0000 C 0 0 1.8491 -3.9635 0.0000 N 0 0 2.3309 -3.2914 0.0000 N 0 0 1.8494 -2.6391 0.0000 N 0 0 1.0667 -2.8898 0.0000 C 0 0 0.3544 -2.4683 0.0000 C 0 0 -0.3681 -2.8894 0.0000 C 0 0 -0.3682 -3.7122 0.0000 C 0 0 0.3541 -4.1337 0.0000 C 0 0 1.0666 -3.7126 0.0000 C 0 0 3.1772 -5.6976 0.0000 N 0 0 3.9860 -5.8651 0.0000 C 0 0 4.4251 -5.3719 0.0000 O 0 0 4.2458 -6.6492 0.0000 C 0 0 3.7594 -7.3075 0.0000 C 0 0 4.2471 -7.9734 0.0000 N 0 0 4.0455 -8.6022 0.0000 C 0 0 5.0312 -7.7153 0.0000 N 0 0 5.0280 -6.8898 0.0000 C 0 0 5.5585 -6.4965 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 2 0 18 23 1 0 23 24 1 0 M END > 300249 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 3.3551 -4.4199 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 1 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1759 -5.6963 0.0000 N 0 0 3.9841 -5.8637 0.0000 C 0 0 4.4230 -5.3707 0.0000 O 0 0 4.2439 -6.6472 0.0000 C 0 0 5.0257 -6.8878 0.0000 O 0 0 5.0288 -7.7128 0.0000 C 0 0 5.6963 -8.1960 0.0000 C 0 0 5.6119 -9.0171 0.0000 N 0 0 6.2265 -9.5570 0.0000 C 0 0 5.8911 -10.3108 0.0000 C 0 0 5.0706 -10.2248 0.0000 C 0 0 4.8988 -9.4179 0.0000 N 0 0 4.2452 -7.9707 0.0000 C 0 0 3.7576 -7.3052 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 20 24 1 0 18 25 2 0 25 26 1 0 16 26 2 0 M END > 300251 > 1 $$$$ SciTegic03261213292D 28 31 0 0 1 0 999 V2000 4.1125 -4.4319 0.0000 C 0 0 3.4663 -4.2974 0.0000 C 0 0 3.2600 -3.6705 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 1 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1759 -5.6963 0.0000 N 0 0 3.9841 -5.8637 0.0000 C 0 0 4.4230 -5.3707 0.0000 O 0 0 4.2439 -6.6472 0.0000 C 0 0 5.0257 -6.8878 0.0000 O 0 0 5.0288 -7.7128 0.0000 C 0 0 5.6963 -8.1960 0.0000 C 0 0 5.6119 -9.0171 0.0000 N 0 0 6.2265 -9.5570 0.0000 C 0 0 5.8911 -10.3108 0.0000 C 0 0 5.0706 -10.2248 0.0000 C 0 0 4.8988 -9.4179 0.0000 N 0 0 4.2452 -7.9707 0.0000 C 0 0 3.7576 -7.3052 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 22 26 1 0 20 27 2 0 27 28 1 0 18 28 2 0 M END > 300253 > 1 $$$$ SciTegic03261213292D 28 31 0 0 1 0 999 V2000 4.1125 -4.4319 0.0000 C 0 0 3.4663 -4.2974 0.0000 C 0 0 3.2600 -3.6705 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 2 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1759 -5.6963 0.0000 N 0 0 3.9841 -5.8637 0.0000 C 0 0 4.4230 -5.3707 0.0000 O 0 0 4.2439 -6.6472 0.0000 C 0 0 5.0257 -6.8878 0.0000 O 0 0 5.0288 -7.7128 0.0000 C 0 0 5.6963 -8.1960 0.0000 C 0 0 5.6119 -9.0171 0.0000 N 0 0 6.2265 -9.5570 0.0000 C 0 0 5.8911 -10.3108 0.0000 C 0 0 5.0706 -10.2248 0.0000 C 0 0 4.8988 -9.4179 0.0000 N 0 0 4.2452 -7.9707 0.0000 C 0 0 3.7576 -7.3052 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 22 26 1 0 20 27 2 0 27 28 1 0 18 28 2 0 M END > 300255 > 1 $$$$ SciTegic03261213292D 29 32 0 0 1 0 999 V2000 6.7623 -5.1169 0.0000 C 0 0 6.9681 -5.7453 0.0000 C 0 0 6.4165 -6.3615 0.0000 N 0 0 5.6094 -6.1908 0.0000 N 0 0 5.0558 -6.8142 0.0000 C 0 0 4.2460 -6.6462 0.0000 C 0 0 3.9862 -5.8610 0.0000 C 0 0 4.4260 -5.3674 0.0000 O 0 0 3.1763 -5.6931 0.0000 N 0 0 2.9164 -4.9080 0.0000 C 0 0 1 0 0 0 3.3563 -4.4142 0.0000 C 0 0 2.1066 -4.7400 0.0000 C 0 0 1.8467 -3.9548 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8516 -2.6403 0.0000 N 0 0 1.0677 -2.8906 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3699 -3.7130 0.0000 C 0 0 0.3530 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 5.3117 -7.5985 0.0000 C 0 0 4.7602 -8.2121 0.0000 C 0 0 5.0161 -8.9964 0.0000 C 0 0 5.8232 -9.1671 0.0000 C 0 0 6.3747 -8.5535 0.0000 C 0 0 6.1188 -7.7692 0.0000 C 0 0 6.6703 -7.1556 0.0000 C 0 0 7.3168 -7.2944 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 6 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 5 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 27 28 1 0 3 28 1 0 28 29 2 0 M END > 300257 > 1 $$$$ SciTegic03261213292D 29 32 0 0 1 0 999 V2000 6.7623 -5.1169 0.0000 C 0 0 6.9681 -5.7453 0.0000 C 0 0 6.4165 -6.3615 0.0000 N 0 0 5.6094 -6.1908 0.0000 N 0 0 5.0558 -6.8142 0.0000 C 0 0 4.2460 -6.6462 0.0000 C 0 0 3.9862 -5.8610 0.0000 C 0 0 4.4260 -5.3674 0.0000 O 0 0 3.1763 -5.6931 0.0000 N 0 0 2.9164 -4.9080 0.0000 C 0 0 2 0 0 0 3.3563 -4.4142 0.0000 C 0 0 2.1066 -4.7400 0.0000 C 0 0 1.8467 -3.9548 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8516 -2.6403 0.0000 N 0 0 1.0677 -2.8906 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3699 -3.7130 0.0000 C 0 0 0.3530 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 5.3117 -7.5985 0.0000 C 0 0 4.7602 -8.2121 0.0000 C 0 0 5.0161 -8.9964 0.0000 C 0 0 5.8232 -9.1671 0.0000 C 0 0 6.3747 -8.5535 0.0000 C 0 0 6.1188 -7.7692 0.0000 C 0 0 6.6703 -7.1556 0.0000 C 0 0 7.3168 -7.2944 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 1 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 5 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 27 28 1 0 3 28 1 0 28 29 2 0 M END > 300259 > 1 $$$$ SciTegic03261213292D 30 33 0 0 1 0 999 V2000 3.3563 -4.4142 0.0000 C 0 0 2.9164 -4.9080 0.0000 C 0 0 1 0 0 0 2.1066 -4.7400 0.0000 C 0 0 1.8467 -3.9548 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8516 -2.6403 0.0000 N 0 0 1.0677 -2.8906 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3699 -3.7130 0.0000 C 0 0 0.3530 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 3.1763 -5.6931 0.0000 N 0 0 3.9862 -5.8610 0.0000 C 0 0 4.4260 -5.3674 0.0000 O 0 0 4.2460 -6.6462 0.0000 C 0 0 5.0558 -6.8142 0.0000 C 0 0 5.6094 -6.1908 0.0000 N 0 0 6.4165 -6.3615 0.0000 N 0 0 6.9681 -5.7453 0.0000 C 0 0 6.7623 -5.1169 0.0000 C 0 0 7.6154 -5.8811 0.0000 C 0 0 6.6703 -7.1556 0.0000 C 0 0 7.3168 -7.2944 0.0000 O 0 0 6.1188 -7.7692 0.0000 C 0 0 6.3747 -8.5535 0.0000 C 0 0 5.8232 -9.1671 0.0000 C 0 0 5.0161 -8.9964 0.0000 C 0 0 4.7602 -8.2121 0.0000 C 0 0 5.3117 -7.5985 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 19 23 1 0 23 24 2 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 17 30 1 0 25 30 1 0 M END > 300261 > 1 $$$$ SciTegic03261213292D 32 35 0 0 1 0 999 V2000 4.1151 -4.4267 0.0000 C 0 0 3.4678 -4.2916 0.0000 C 0 0 3.2613 -3.6634 0.0000 C 0 0 2.9164 -4.9080 0.0000 C 0 0 1 0 0 0 2.1066 -4.7400 0.0000 C 0 0 1.8467 -3.9548 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8516 -2.6403 0.0000 N 0 0 1.0677 -2.8906 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3699 -3.7130 0.0000 C 0 0 0.3530 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 3.1763 -5.6931 0.0000 N 0 0 3.9862 -5.8610 0.0000 C 0 0 4.4260 -5.3674 0.0000 O 0 0 4.2460 -6.6462 0.0000 C 0 0 5.0558 -6.8142 0.0000 C 0 0 5.6094 -6.1908 0.0000 N 0 0 6.4165 -6.3615 0.0000 N 0 0 6.9681 -5.7453 0.0000 C 0 0 6.7623 -5.1169 0.0000 C 0 0 7.6154 -5.8811 0.0000 C 0 0 6.6703 -7.1556 0.0000 C 0 0 7.3168 -7.2944 0.0000 O 0 0 6.1188 -7.7692 0.0000 C 0 0 6.3747 -8.5535 0.0000 C 0 0 5.8232 -9.1671 0.0000 C 0 0 5.0161 -8.9964 0.0000 C 0 0 4.7602 -8.2121 0.0000 C 0 0 5.3117 -7.5985 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 21 25 1 0 25 26 2 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 19 32 1 0 27 32 1 0 M END > 300263 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 3.3563 -4.4142 0.0000 C 0 0 2.9163 -4.9080 0.0000 C 0 0 2 0 0 0 2.1066 -4.7400 0.0000 C 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3331 -3.2938 0.0000 N 0 0 1.8516 -2.6403 0.0000 N 0 0 1.0676 -2.8907 0.0000 C 0 0 0.3548 -2.4679 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1358 0.0000 C 0 0 1.0668 -3.7144 0.0000 C 0 0 3.1763 -5.6931 0.0000 N 0 0 3.9861 -5.8610 0.0000 C 0 0 4.4260 -5.3673 0.0000 O 0 0 4.2461 -6.6461 0.0000 C 0 0 3.6905 -7.2677 0.0000 N 0 0 3.9528 -8.0498 0.0000 N 0 0 4.7708 -8.2107 0.0000 C 0 0 4.9830 -8.8369 0.0000 O 0 0 5.3169 -7.5923 0.0000 C 0 0 6.1255 -7.7563 0.0000 C 0 0 6.6716 -7.1380 0.0000 C 0 0 6.4092 -6.3558 0.0000 C 0 0 5.6007 -6.1918 0.0000 C 0 0 5.0546 -6.8102 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 16 26 1 0 21 26 1 0 M END > 300265 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 3.3563 -4.4142 0.0000 C 0 0 2.9163 -4.9080 0.0000 C 0 0 1 0 0 0 2.1066 -4.7400 0.0000 C 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3331 -3.2938 0.0000 N 0 0 1.8516 -2.6403 0.0000 N 0 0 1.0676 -2.8907 0.0000 C 0 0 0.3548 -2.4679 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1358 0.0000 C 0 0 1.0668 -3.7144 0.0000 C 0 0 3.1763 -5.6931 0.0000 N 0 0 3.9861 -5.8610 0.0000 C 0 0 4.4260 -5.3673 0.0000 O 0 0 4.2461 -6.6461 0.0000 C 0 0 3.6905 -7.2677 0.0000 N 0 0 3.9528 -8.0498 0.0000 N 0 0 4.7708 -8.2107 0.0000 C 0 0 4.9830 -8.8369 0.0000 O 0 0 5.3169 -7.5923 0.0000 C 0 0 6.1255 -7.7563 0.0000 C 0 0 6.6716 -7.1380 0.0000 C 0 0 6.4092 -6.3558 0.0000 C 0 0 5.6007 -6.1918 0.0000 C 0 0 5.0546 -6.8102 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 16 26 1 0 21 26 1 0 M END > 300267 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 3.3537 -4.4192 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 1 0 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1746 -5.6950 0.0000 N 0 0 3.9824 -5.8623 0.0000 C 0 0 4.4211 -5.3696 0.0000 O 0 0 4.2420 -6.6454 0.0000 C 0 0 5.0498 -6.8128 0.0000 N 0 0 5.6356 -6.2621 0.0000 C 0 0 6.3549 -6.6576 0.0000 C 0 0 7.1339 -6.3805 0.0000 C 0 0 7.7617 -6.9317 0.0000 C 0 0 7.6045 -7.7383 0.0000 C 0 0 6.8157 -8.0135 0.0000 C 0 0 6.1978 -7.4642 0.0000 C 0 0 5.3825 -7.5606 0.0000 C 0 0 5.0564 -8.1340 0.0000 O 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 17 25 1 0 25 26 2 0 M END > 300269 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 3.3537 -4.4192 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 1 0 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1746 -5.6949 0.0000 N 0 0 3.9824 -5.8622 0.0000 C 0 0 4.4210 -5.3696 0.0000 O 0 0 4.2420 -6.6454 0.0000 C 0 0 5.0498 -6.8128 0.0000 C 0 0 5.3093 -7.5958 0.0000 N 0 0 4.8243 -8.2554 0.0000 C 0 0 5.3048 -8.9072 0.0000 N 0 0 6.0868 -8.6572 0.0000 C 0 0 6.7980 -9.0787 0.0000 C 0 0 7.5199 -8.6582 0.0000 C 0 0 7.5206 -7.8364 0.0000 C 0 0 6.7993 -7.4150 0.0000 C 0 0 6.0874 -7.8354 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 300271 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 3.3537 -4.4192 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 2 0 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1746 -5.6949 0.0000 N 0 0 3.9824 -5.8622 0.0000 C 0 0 4.4210 -5.3696 0.0000 O 0 0 4.2420 -6.6454 0.0000 C 0 0 5.0498 -6.8128 0.0000 C 0 0 5.3093 -7.5958 0.0000 N 0 0 4.8243 -8.2554 0.0000 C 0 0 5.3048 -8.9072 0.0000 N 0 0 6.0868 -8.6572 0.0000 C 0 0 6.7980 -9.0787 0.0000 C 0 0 7.5199 -8.6582 0.0000 C 0 0 7.5206 -7.8364 0.0000 C 0 0 6.7993 -7.4150 0.0000 C 0 0 6.0874 -7.8354 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 300273 > 1 $$$$ SciTegic03261213292D 27 30 0 0 1 0 999 V2000 3.3562 -4.4143 0.0000 C 0 0 2.9163 -4.9080 0.0000 C 0 0 2 0 0 0 2.1065 -4.7401 0.0000 C 0 0 1.8466 -3.9549 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8515 -2.6403 0.0000 N 0 0 1.0677 -2.8907 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 3.1762 -5.6932 0.0000 N 0 0 3.9861 -5.8611 0.0000 C 0 0 4.4259 -5.3673 0.0000 O 0 0 4.2459 -6.6462 0.0000 C 0 0 5.0557 -6.8141 0.0000 N 0 0 5.6035 -6.1972 0.0000 C 0 0 6.4191 -6.3697 0.0000 N 0 0 6.6793 -7.1526 0.0000 C 0 0 7.4875 -7.3185 0.0000 C 0 0 7.7477 -8.1014 0.0000 C 0 0 7.1998 -8.7182 0.0000 C 0 0 6.3917 -8.5523 0.0000 C 0 0 6.1315 -7.7695 0.0000 C 0 0 5.3234 -7.6036 0.0000 C 0 0 4.8858 -8.0993 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 25 26 1 0 17 26 1 0 26 27 2 0 M END > 300275 > 1 $$$$ SciTegic03261213292D 29 32 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 1 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 3.4020 -8.6615 0.0000 N 0 0 2.5946 -8.4918 0.0000 C 0 0 2.0440 -9.1062 0.0000 C 0 0 2.3007 -9.8901 0.0000 C 0 0 3.1081 -10.0599 0.0000 C 0 0 3.6586 -9.4455 0.0000 S 0 0 4.0875 -8.9438 0.0000 O 0 0 3.8492 -10.0775 0.0000 O 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 22 27 1 0 27 28 2 0 27 29 2 0 M END > 300277 > 1 $$$$ SciTegic03261213292D 31 34 0 0 1 0 999 V2000 4.1124 -4.4319 0.0000 C 0 0 3.4663 -4.2973 0.0000 C 0 0 3.2599 -3.6705 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 1 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 3.4020 -8.6615 0.0000 N 0 0 2.5946 -8.4918 0.0000 C 0 0 2.0440 -9.1062 0.0000 C 0 0 2.3007 -9.8901 0.0000 C 0 0 3.1081 -10.0599 0.0000 C 0 0 3.6586 -9.4455 0.0000 S 0 0 4.0875 -8.9438 0.0000 O 0 0 3.8492 -10.0775 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 24 29 1 0 29 30 2 0 29 31 2 0 M END > 300279 > 1 $$$$ SciTegic03261213292D 31 34 0 0 1 0 999 V2000 4.1124 -4.4319 0.0000 C 0 0 3.4663 -4.2973 0.0000 C 0 0 3.2599 -3.6705 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 3.4020 -8.6615 0.0000 N 0 0 2.5946 -8.4918 0.0000 C 0 0 2.0440 -9.1062 0.0000 C 0 0 2.3007 -9.8901 0.0000 C 0 0 3.1081 -10.0599 0.0000 C 0 0 3.6586 -9.4455 0.0000 S 0 0 4.0875 -8.9438 0.0000 O 0 0 3.8492 -10.0775 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 24 29 1 0 29 30 2 0 29 31 2 0 M END > 300281 > 1 $$$$ SciTegic03261213292D 29 32 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 1 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 5.0176 -8.9985 0.0000 N 0 0 4.4670 -9.6128 0.0000 C 0 0 4.7237 -10.3969 0.0000 C 0 0 5.5311 -10.5666 0.0000 C 0 0 6.0817 -9.9522 0.0000 C 0 0 5.8250 -9.1682 0.0000 S 0 0 5.6049 -8.5461 0.0000 O 0 0 6.4674 -9.3191 0.0000 O 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 19 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 22 27 1 0 27 28 2 0 27 29 2 0 M END > 300283 > 1 $$$$ SciTegic03261213292D 29 32 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 5.0176 -8.9985 0.0000 N 0 0 4.4670 -9.6128 0.0000 C 0 0 4.7237 -10.3969 0.0000 C 0 0 5.5311 -10.5666 0.0000 C 0 0 6.0817 -9.9522 0.0000 C 0 0 5.8250 -9.1682 0.0000 S 0 0 5.6049 -8.5461 0.0000 O 0 0 6.4674 -9.3191 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 19 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 22 27 1 0 27 28 2 0 27 29 2 0 M END > 300285 > 1 $$$$ SciTegic03261213292D 31 34 0 0 1 0 999 V2000 4.1124 -4.4319 0.0000 C 0 0 3.4663 -4.2973 0.0000 C 0 0 3.2599 -3.6705 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 1 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 5.0176 -8.9985 0.0000 N 0 0 4.4670 -9.6128 0.0000 C 0 0 4.7237 -10.3969 0.0000 C 0 0 5.5311 -10.5666 0.0000 C 0 0 6.0817 -9.9522 0.0000 C 0 0 5.8250 -9.1682 0.0000 S 0 0 5.6049 -8.5461 0.0000 O 0 0 6.4674 -9.3191 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 21 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 24 29 1 0 29 30 2 0 29 31 2 0 M END > 300287 > 1 $$$$ SciTegic03261213292D 31 34 0 0 1 0 999 V2000 4.1124 -4.4319 0.0000 C 0 0 3.4663 -4.2973 0.0000 C 0 0 3.2599 -3.6705 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 5.0176 -8.9985 0.0000 N 0 0 4.4670 -9.6128 0.0000 C 0 0 4.7237 -10.3969 0.0000 C 0 0 5.5311 -10.5666 0.0000 C 0 0 6.0817 -9.9522 0.0000 C 0 0 5.8250 -9.1682 0.0000 S 0 0 5.6049 -8.5461 0.0000 O 0 0 6.4674 -9.3191 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 21 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 24 29 1 0 29 30 2 0 29 31 2 0 M END > 300289 > 1 $$$$ SciTegic03261213292D 25 27 0 0 1 0 999 V2000 3.3581 -4.4212 0.0000 C 0 0 2.9186 -4.9147 0.0000 C 0 0 1 0 0 0 2.1093 -4.7471 0.0000 C 0 0 1.8498 -3.9640 0.0000 N 0 0 2.3317 -3.2914 0.0000 N 0 0 1.8501 -2.6387 0.0000 N 0 0 1.0668 -2.8895 0.0000 C 0 0 0.3541 -2.4677 0.0000 C 0 0 -0.3689 -2.8892 0.0000 C 0 0 -0.3691 -3.7125 0.0000 C 0 0 0.3537 -4.1343 0.0000 C 0 0 1.0667 -3.7128 0.0000 C 0 0 3.1787 -5.6992 0.0000 N 0 0 3.9879 -5.8668 0.0000 C 0 0 4.4273 -5.3733 0.0000 O 0 0 4.2479 -6.6513 0.0000 C 0 0 3.7612 -7.3101 0.0000 C 0 0 4.2492 -7.9764 0.0000 C 0 0 5.0339 -7.7182 0.0000 N 0 0 5.0306 -6.8921 0.0000 N 0 0 5.5616 -6.4985 0.0000 C 0 0 3.9973 -8.7620 0.0000 C 0 0 3.3516 -8.9024 0.0000 C 0 0 4.4415 -9.2514 0.0000 C 0 0 3.7958 -9.3914 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 16 20 1 0 20 21 1 0 18 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 M END > 300291 > 1 $$$$ SciTegic03261213292D 24 26 0 0 1 0 999 V2000 6.1497 -9.4076 0.0000 C 0 0 5.6147 -9.0204 0.0000 C 0 0 5.6991 -8.1988 0.0000 C 0 0 5.0312 -7.7153 0.0000 N 0 0 4.2471 -7.9734 0.0000 N 0 0 3.7594 -7.3075 0.0000 C 0 0 4.2458 -6.6492 0.0000 C 0 0 3.9860 -5.8651 0.0000 C 0 0 4.4251 -5.3719 0.0000 O 0 0 3.1772 -5.6976 0.0000 N 0 0 2.9173 -4.9137 0.0000 C 0 0 1 0 0 0 3.3565 -4.4205 0.0000 C 0 0 2.1085 -4.7462 0.0000 C 0 0 1.8491 -3.9635 0.0000 N 0 0 2.3309 -3.2914 0.0000 N 0 0 1.8494 -2.6391 0.0000 N 0 0 1.0667 -2.8898 0.0000 C 0 0 0.3544 -2.4683 0.0000 C 0 0 -0.3681 -2.8894 0.0000 C 0 0 -0.3682 -3.7122 0.0000 C 0 0 0.3541 -4.1337 0.0000 C 0 0 1.0666 -3.7126 0.0000 C 0 0 5.0280 -6.8898 0.0000 C 0 0 5.5585 -6.4965 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 6 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 7 23 2 0 4 23 1 0 23 24 1 0 M END > 300293 > 1 $$$$ SciTegic03261213292D 24 26 0 0 1 0 999 V2000 6.1497 -9.4076 0.0000 C 0 0 5.6147 -9.0204 0.0000 C 0 0 5.6991 -8.1988 0.0000 C 0 0 5.0312 -7.7153 0.0000 N 0 0 4.2471 -7.9734 0.0000 N 0 0 3.7594 -7.3075 0.0000 C 0 0 4.2458 -6.6492 0.0000 C 0 0 3.9860 -5.8651 0.0000 C 0 0 4.4251 -5.3719 0.0000 O 0 0 3.1772 -5.6976 0.0000 N 0 0 2.9173 -4.9137 0.0000 C 0 0 2 0 0 0 3.3565 -4.4205 0.0000 C 0 0 2.1085 -4.7462 0.0000 C 0 0 1.8491 -3.9635 0.0000 N 0 0 2.3309 -3.2914 0.0000 N 0 0 1.8494 -2.6391 0.0000 N 0 0 1.0667 -2.8898 0.0000 C 0 0 0.3544 -2.4683 0.0000 C 0 0 -0.3681 -2.8894 0.0000 C 0 0 -0.3682 -3.7122 0.0000 C 0 0 0.3541 -4.1337 0.0000 C 0 0 1.0666 -3.7126 0.0000 C 0 0 5.0280 -6.8898 0.0000 C 0 0 5.5585 -6.4965 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 1 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 7 23 2 0 4 23 1 0 23 24 1 0 M END > 300295 > 1 $$$$ SciTegic03261213292D 27 30 0 0 1 0 999 V2000 3.3537 -4.4192 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 2 0 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1746 -5.6949 0.0000 N 0 0 3.9824 -5.8622 0.0000 C 0 0 4.4210 -5.3696 0.0000 O 0 0 4.2420 -6.6454 0.0000 C 0 0 5.0480 -6.8087 0.0000 C 0 0 5.3169 -7.5996 0.0000 C 0 0 4.7628 -8.2132 0.0000 C 0 0 4.8528 -9.0291 0.0000 N 0 0 5.4253 -9.3568 0.0000 C 0 0 4.0990 -9.3669 0.0000 C 0 0 3.9631 -10.0124 0.0000 O 0 0 3.5564 -8.7658 0.0000 N 0 0 2.9009 -8.8396 0.0000 C 0 0 3.9574 -8.0496 0.0000 C 0 0 3.6866 -7.2686 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 24 26 1 0 19 26 1 0 26 27 2 0 16 27 1 0 M END > 300297 > 1 $$$$ SciTegic03261213292D 29 32 0 0 1 0 999 V2000 4.1108 -4.4314 0.0000 C 0 0 3.4649 -4.2968 0.0000 C 0 0 3.2587 -3.6703 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 1 0 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1746 -5.6949 0.0000 N 0 0 3.9824 -5.8622 0.0000 C 0 0 4.4210 -5.3696 0.0000 O 0 0 4.2420 -6.6454 0.0000 C 0 0 5.0480 -6.8087 0.0000 C 0 0 5.3169 -7.5996 0.0000 C 0 0 4.7628 -8.2132 0.0000 C 0 0 4.8528 -9.0291 0.0000 N 0 0 5.4253 -9.3568 0.0000 C 0 0 4.0990 -9.3669 0.0000 C 0 0 3.9631 -10.0124 0.0000 O 0 0 3.5564 -8.7658 0.0000 N 0 0 2.9009 -8.8396 0.0000 C 0 0 3.9574 -8.0496 0.0000 C 0 0 3.6866 -7.2686 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 26 28 1 0 21 28 1 0 28 29 2 0 18 29 1 0 M END > 300299 > 1 $$$$ SciTegic03261213292D 24 26 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0519 -6.8146 0.0000 C 0 0 5.3115 -7.5980 0.0000 C 0 0 6.0934 -7.8385 0.0000 C 0 0 6.6236 -7.4454 0.0000 C 0 0 6.0966 -8.6635 0.0000 O 0 0 5.3129 -8.9214 0.0000 N 0 0 4.8255 -8.2558 0.0000 C 0 0 4.1655 -8.2545 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 2 0 18 23 1 0 23 24 1 0 M END > 300301 > 1 $$$$ SciTegic03261213292D 27 30 0 0 1 0 999 V2000 3.3563 -4.4143 0.0000 C 0 0 2.9164 -4.9080 0.0000 C 0 0 2 0 0 0 2.1066 -4.7401 0.0000 C 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3332 -3.2939 0.0000 N 0 0 1.8516 -2.6403 0.0000 N 0 0 1.0677 -2.8906 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8891 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 3.1763 -5.6932 0.0000 N 0 0 3.9861 -5.8612 0.0000 C 0 0 4.4260 -5.3674 0.0000 O 0 0 4.2460 -6.6463 0.0000 C 0 0 5.0558 -6.8142 0.0000 N 0 0 5.6036 -6.1973 0.0000 N 0 0 6.4192 -6.3698 0.0000 C 0 0 6.6794 -7.1527 0.0000 C 0 0 7.4875 -7.3186 0.0000 C 0 0 7.7477 -8.1015 0.0000 C 0 0 7.1999 -8.7184 0.0000 C 0 0 6.3917 -8.5525 0.0000 C 0 0 6.1316 -7.7696 0.0000 C 0 0 5.3234 -7.6037 0.0000 C 0 0 4.8859 -8.0994 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 25 26 1 0 17 26 1 0 26 27 2 0 M END > 300303 > 1 $$$$ SciTegic03261213292D 29 32 0 0 1 0 999 V2000 4.1151 -4.4267 0.0000 C 0 0 3.4678 -4.2917 0.0000 C 0 0 3.2613 -3.6635 0.0000 C 0 0 2.9164 -4.9080 0.0000 C 0 0 2 0 0 0 2.1066 -4.7401 0.0000 C 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3332 -3.2939 0.0000 N 0 0 1.8516 -2.6403 0.0000 N 0 0 1.0677 -2.8906 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8891 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 3.1763 -5.6932 0.0000 N 0 0 3.9861 -5.8612 0.0000 C 0 0 4.4260 -5.3674 0.0000 O 0 0 4.2460 -6.6463 0.0000 C 0 0 5.0558 -6.8142 0.0000 N 0 0 5.6036 -6.1973 0.0000 N 0 0 6.4192 -6.3698 0.0000 C 0 0 6.6794 -7.1527 0.0000 C 0 0 7.4875 -7.3186 0.0000 C 0 0 7.7477 -8.1015 0.0000 C 0 0 7.1999 -8.7184 0.0000 C 0 0 6.3917 -8.5525 0.0000 C 0 0 6.1316 -7.7696 0.0000 C 0 0 5.3234 -7.6037 0.0000 C 0 0 4.8859 -8.0994 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 27 28 1 0 19 28 1 0 28 29 2 0 M END > 300305 > 1 $$$$ SciTegic03261213292D 28 31 0 0 1 0 999 V2000 3.3538 -4.4193 0.0000 C 0 0 2.9152 -4.9120 0.0000 C 0 0 1 0 0 0 2.1073 -4.7447 0.0000 C 0 0 1.8481 -3.9629 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8902 0.0000 C 0 0 0.3551 -2.4691 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7118 0.0000 C 0 0 0.3547 -4.1329 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1747 -5.6952 0.0000 N 0 0 3.9826 -5.8625 0.0000 C 0 0 4.4214 -5.3698 0.0000 O 0 0 4.2422 -6.6456 0.0000 C 0 0 5.0483 -6.8090 0.0000 C 0 0 5.3173 -7.5999 0.0000 C 0 0 4.7632 -8.2135 0.0000 C 0 0 4.8531 -9.0295 0.0000 N 0 0 4.0992 -9.3674 0.0000 C 0 0 3.5565 -8.7663 0.0000 C 0 0 3.9576 -8.0499 0.0000 C 0 0 3.6868 -7.2688 0.0000 C 0 0 5.5684 -9.4378 0.0000 S 0 0 6.1383 -9.1054 0.0000 O 0 0 5.5716 -10.0974 0.0000 O 0 0 6.1413 -9.7649 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 19 23 1 0 23 24 2 0 16 24 1 0 20 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 M END > 300307 > 1 $$$$ SciTegic03261213292D 30 33 0 0 1 0 999 V2000 4.1110 -4.4314 0.0000 C 0 0 3.4651 -4.2969 0.0000 C 0 0 3.2589 -3.6703 0.0000 C 0 0 2.9152 -4.9120 0.0000 C 0 0 2 0 0 0 2.1073 -4.7447 0.0000 C 0 0 1.8481 -3.9629 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8902 0.0000 C 0 0 0.3551 -2.4691 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7118 0.0000 C 0 0 0.3547 -4.1329 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1747 -5.6952 0.0000 N 0 0 3.9826 -5.8625 0.0000 C 0 0 4.4214 -5.3698 0.0000 O 0 0 4.2422 -6.6456 0.0000 C 0 0 5.0483 -6.8090 0.0000 C 0 0 5.3173 -7.5999 0.0000 C 0 0 4.7632 -8.2135 0.0000 C 0 0 4.8531 -9.0295 0.0000 N 0 0 4.0992 -9.3674 0.0000 C 0 0 3.5565 -8.7663 0.0000 C 0 0 3.9576 -8.0499 0.0000 C 0 0 3.6868 -7.2688 0.0000 C 0 0 5.5684 -9.4378 0.0000 S 0 0 6.1383 -9.1054 0.0000 O 0 0 5.5716 -10.0974 0.0000 O 0 0 6.1413 -9.7649 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 21 25 1 0 25 26 2 0 18 26 1 0 22 27 1 0 27 28 2 0 27 29 2 0 27 30 1 0 M END > 300309 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 3.3551 -4.4199 0.0000 C 0 0 2.9162 -4.9128 0.0000 C 0 0 1 0 0 0 2.1079 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3301 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3547 -2.4687 0.0000 C 0 0 -0.3674 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.1759 -5.6963 0.0000 N 0 0 3.9842 -5.8637 0.0000 C 0 0 4.4231 -5.3708 0.0000 O 0 0 4.2439 -6.6473 0.0000 C 0 0 3.7577 -7.3052 0.0000 C 0 0 4.2452 -7.9708 0.0000 C 0 0 5.0289 -7.7129 0.0000 O 0 0 5.0257 -6.8878 0.0000 C 0 0 5.5559 -6.4947 0.0000 C 0 0 3.9931 -8.7568 0.0000 C 0 0 3.4467 -9.3129 0.0000 C 0 0 4.2517 -9.4937 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 16 20 2 0 20 21 1 0 18 22 1 0 22 23 1 0 23 24 1 0 22 24 1 0 M END > 300311 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 3.3551 -4.4199 0.0000 C 0 0 2.9162 -4.9128 0.0000 C 0 0 2 0 0 0 2.1079 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3301 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3547 -2.4687 0.0000 C 0 0 -0.3674 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.1759 -5.6963 0.0000 N 0 0 3.9842 -5.8637 0.0000 C 0 0 4.4231 -5.3708 0.0000 O 0 0 4.2439 -6.6473 0.0000 C 0 0 3.7577 -7.3052 0.0000 C 0 0 4.2452 -7.9708 0.0000 C 0 0 5.0289 -7.7129 0.0000 O 0 0 5.0257 -6.8878 0.0000 C 0 0 5.5559 -6.4947 0.0000 C 0 0 3.9931 -8.7568 0.0000 C 0 0 3.4467 -9.3129 0.0000 C 0 0 4.2517 -9.4937 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 16 20 2 0 20 21 1 0 18 22 1 0 22 23 1 0 23 24 1 0 22 24 1 0 M END > 300313 > 1 $$$$ SciTegic03261213292D 25 27 0 0 1 0 999 V2000 3.3632 -4.4236 0.0000 C 0 0 2.9229 -4.9182 0.0000 C 0 0 1 0 0 0 2.1118 -4.7502 0.0000 C 0 0 1.8517 -3.9653 0.0000 N 0 0 2.3348 -3.2914 0.0000 N 0 0 1.8520 -2.6373 0.0000 N 0 0 1.0672 -2.8887 0.0000 C 0 0 0.3529 -2.4660 0.0000 C 0 0 -0.3716 -2.8883 0.0000 C 0 0 -0.3718 -3.7133 0.0000 C 0 0 0.3525 -4.1360 0.0000 C 0 0 1.0670 -3.7137 0.0000 C 0 0 3.1834 -5.7043 0.0000 N 0 0 3.9945 -5.8722 0.0000 C 0 0 4.4348 -5.3776 0.0000 O 0 0 4.2550 -6.6584 0.0000 C 0 0 5.0660 -6.8263 0.0000 C 0 0 5.7290 -6.3647 0.0000 C 0 0 6.1849 -7.0556 0.0000 C 0 0 6.9933 -7.2195 0.0000 C 0 0 7.4321 -6.7236 0.0000 O 0 0 7.2036 -7.8474 0.0000 C 0 0 5.4939 -7.5115 0.0000 C 0 0 4.8626 -7.7113 0.0000 C 0 0 5.9848 -7.9560 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 19 23 1 0 17 23 1 0 23 24 1 0 23 25 1 0 M END > 300315 > 1 $$$$ SciTegic03261213292D 25 27 0 0 1 0 999 V2000 3.3632 -4.4236 0.0000 C 0 0 2.9229 -4.9182 0.0000 C 0 0 2 0 0 0 2.1118 -4.7502 0.0000 C 0 0 1.8517 -3.9653 0.0000 N 0 0 2.3348 -3.2914 0.0000 N 0 0 1.8520 -2.6373 0.0000 N 0 0 1.0672 -2.8887 0.0000 C 0 0 0.3529 -2.4660 0.0000 C 0 0 -0.3716 -2.8883 0.0000 C 0 0 -0.3718 -3.7133 0.0000 C 0 0 0.3525 -4.1360 0.0000 C 0 0 1.0670 -3.7137 0.0000 C 0 0 3.1834 -5.7043 0.0000 N 0 0 3.9945 -5.8722 0.0000 C 0 0 4.4348 -5.3776 0.0000 O 0 0 4.2550 -6.6584 0.0000 C 0 0 5.0660 -6.8263 0.0000 C 0 0 5.7290 -6.3647 0.0000 C 0 0 6.1849 -7.0556 0.0000 C 0 0 6.9933 -7.2195 0.0000 C 0 0 7.4321 -6.7236 0.0000 O 0 0 7.2036 -7.8474 0.0000 C 0 0 5.4939 -7.5115 0.0000 C 0 0 4.8626 -7.7113 0.0000 C 0 0 5.9848 -7.9560 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 19 23 1 0 17 23 1 0 23 24 1 0 23 25 1 0 M END > 300317 > 1 $$$$ SciTegic03261213292D 21 23 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9841 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6472 0.0000 C 0 0 3.7576 -7.3051 0.0000 S 0 0 4.2451 -7.9707 0.0000 C 0 0 5.0287 -7.7127 0.0000 N 0 0 5.0255 -6.8878 0.0000 C 0 0 5.5557 -6.4946 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 16 20 2 0 20 21 1 0 M END > 300319 > 1 $$$$ SciTegic03261213292D 23 25 0 0 1 0 999 V2000 4.1125 -4.4319 0.0000 C 0 0 3.4663 -4.2974 0.0000 C 0 0 3.2599 -3.6705 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 1 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9841 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6472 0.0000 C 0 0 3.7576 -7.3051 0.0000 S 0 0 4.2451 -7.9707 0.0000 C 0 0 5.0287 -7.7127 0.0000 N 0 0 5.0255 -6.8878 0.0000 C 0 0 5.5557 -6.4946 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 2 0 22 23 1 0 M END > 300321 > 1 $$$$ SciTegic03261213292D 29 32 0 0 1 0 999 V2000 8.4022 -6.9102 0.0000 C 0 0 7.7740 -7.1114 0.0000 C 0 0 7.6344 -7.7563 0.0000 C 0 0 7.1627 -6.5572 0.0000 C 0 0 6.3782 -6.8087 0.0000 N 0 0 6.1292 -7.5794 0.0000 C 0 0 5.3083 -7.5904 0.0000 C 0 0 4.7674 -8.2157 0.0000 C 0 0 3.9493 -8.0461 0.0000 C 0 0 3.6880 -7.2668 0.0000 C 0 0 4.2384 -6.6383 0.0000 C 0 0 3.9791 -5.8551 0.0000 C 0 0 4.4179 -5.3625 0.0000 O 0 0 3.1711 -5.6875 0.0000 N 0 0 2.9117 -4.9042 0.0000 C 0 0 1 0 0 0 3.3506 -4.4116 0.0000 C 0 0 2.1039 -4.7366 0.0000 C 0 0 1.8445 -3.9534 0.0000 N 0 0 2.3299 -3.2938 0.0000 N 0 0 1.8494 -2.6419 0.0000 N 0 0 1.0673 -2.8916 0.0000 C 0 0 0.3561 -2.4699 0.0000 C 0 0 -0.3661 -2.8901 0.0000 C 0 0 -0.3669 -3.7120 0.0000 C 0 0 0.3543 -4.1338 0.0000 C 0 0 1.0665 -3.7136 0.0000 C 0 0 5.0470 -6.8111 0.0000 C 0 0 5.7086 -6.3250 0.0000 C 0 0 5.7059 -5.6652 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 6 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 11 27 2 0 7 27 1 0 27 28 1 0 5 28 1 0 28 29 2 0 M END > 300323 > 1 $$$$ SciTegic03261213292D 26 28 0 0 1 0 999 V2000 5.5100 -10.1989 0.0000 C 0 0 5.0655 -9.7105 0.0000 C 0 0 5.3157 -8.9248 0.0000 N 0 0 6.0997 -8.6668 0.0000 N 0 0 6.0965 -7.8413 0.0000 C 0 0 6.6270 -7.4479 0.0000 C 0 0 5.3143 -7.6006 0.0000 C 0 0 5.0545 -6.8167 0.0000 C 0 0 4.2457 -6.6491 0.0000 C 0 0 3.9859 -5.8651 0.0000 C 0 0 4.4251 -5.3719 0.0000 O 0 0 3.1771 -5.6976 0.0000 N 0 0 2.9173 -4.9137 0.0000 C 0 0 1 0 0 0 3.3564 -4.4205 0.0000 C 0 0 2.1085 -4.7462 0.0000 C 0 0 1.8491 -3.9635 0.0000 N 0 0 2.3309 -3.2914 0.0000 N 0 0 1.8494 -2.6391 0.0000 N 0 0 1.0667 -2.8898 0.0000 C 0 0 0.3544 -2.4683 0.0000 C 0 0 -0.3681 -2.8894 0.0000 C 0 0 -0.3682 -3.7122 0.0000 C 0 0 0.3541 -4.1337 0.0000 C 0 0 1.0666 -3.7126 0.0000 C 0 0 4.8279 -8.2588 0.0000 C 0 0 4.1675 -8.2575 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 6 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 7 25 2 0 3 25 1 0 25 26 1 0 M END > 300325 > 1 $$$$ SciTegic03261213292D 26 28 0 0 1 0 999 V2000 5.5100 -10.1989 0.0000 C 0 0 5.0655 -9.7105 0.0000 C 0 0 5.3157 -8.9248 0.0000 N 0 0 6.0997 -8.6668 0.0000 N 0 0 6.0965 -7.8413 0.0000 C 0 0 6.6270 -7.4479 0.0000 C 0 0 5.3143 -7.6006 0.0000 C 0 0 5.0545 -6.8167 0.0000 C 0 0 4.2457 -6.6491 0.0000 C 0 0 3.9859 -5.8651 0.0000 C 0 0 4.4251 -5.3719 0.0000 O 0 0 3.1771 -5.6976 0.0000 N 0 0 2.9173 -4.9137 0.0000 C 0 0 2 0 0 0 3.3564 -4.4205 0.0000 C 0 0 2.1085 -4.7462 0.0000 C 0 0 1.8491 -3.9635 0.0000 N 0 0 2.3309 -3.2914 0.0000 N 0 0 1.8494 -2.6391 0.0000 N 0 0 1.0667 -2.8898 0.0000 C 0 0 0.3544 -2.4683 0.0000 C 0 0 -0.3681 -2.8894 0.0000 C 0 0 -0.3682 -3.7122 0.0000 C 0 0 0.3541 -4.1337 0.0000 C 0 0 1.0666 -3.7126 0.0000 C 0 0 4.8279 -8.2588 0.0000 C 0 0 4.1675 -8.2575 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 1 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 7 25 2 0 3 25 1 0 25 26 1 0 M END > 300327 > 1 $$$$ SciTegic03261213292D 29 32 0 0 1 0 999 V2000 2.7645 -8.5379 0.0000 C 0 0 3.4124 -8.6702 0.0000 C 0 0 3.9611 -8.0515 0.0000 N 0 0 3.6960 -7.2611 0.0000 C 0 0 4.2458 -6.6461 0.0000 C 0 0 3.9860 -5.8610 0.0000 C 0 0 4.4258 -5.3673 0.0000 O 0 0 3.1762 -5.6930 0.0000 N 0 0 2.9163 -4.9079 0.0000 C 0 0 1 0 0 0 3.3561 -4.4142 0.0000 C 0 0 2.1066 -4.7400 0.0000 C 0 0 1.8466 -3.9549 0.0000 N 0 0 2.3331 -3.2938 0.0000 N 0 0 1.8516 -2.6403 0.0000 N 0 0 1.0677 -2.8907 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7144 0.0000 C 0 0 5.0609 -6.8212 0.0000 C 0 0 5.5030 -6.3296 0.0000 O 0 0 5.3185 -7.6049 0.0000 C 0 0 6.1261 -7.7734 0.0000 C 0 0 6.3838 -8.5571 0.0000 C 0 0 5.8340 -9.1722 0.0000 C 0 0 6.0406 -9.8003 0.0000 C 0 0 5.0264 -9.0037 0.0000 N 0 0 4.7687 -8.2200 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 6 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 5 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 3 29 1 0 23 29 1 0 M END > 300329 > 1 $$$$ SciTegic03261213292D 27 30 0 0 1 0 999 V2000 3.3562 -4.4142 0.0000 C 0 0 2.9163 -4.9079 0.0000 C 0 0 1 0 0 0 2.1066 -4.7400 0.0000 C 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8515 -2.6403 0.0000 N 0 0 1.0676 -2.8907 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1356 0.0000 C 0 0 1.0669 -3.7145 0.0000 C 0 0 3.1762 -5.6930 0.0000 N 0 0 3.9860 -5.8610 0.0000 C 0 0 4.4258 -5.3672 0.0000 O 0 0 4.2460 -6.6460 0.0000 C 0 0 5.0535 -6.8148 0.0000 C 0 0 5.3092 -7.6083 0.0000 C 0 0 5.9560 -7.7455 0.0000 O 0 0 4.7591 -8.2232 0.0000 C 0 0 5.0168 -9.0069 0.0000 C 0 0 4.4668 -9.6217 0.0000 C 0 0 4.6732 -10.2499 0.0000 C 0 0 3.6592 -9.4529 0.0000 C 0 0 3.4015 -8.6692 0.0000 C 0 0 3.9516 -8.0543 0.0000 C 0 0 3.6939 -7.2706 0.0000 O 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 20 26 1 0 26 27 1 0 16 27 1 0 M END > 300331 > 1 $$$$ SciTegic03261213292D 24 26 0 0 1 0 999 V2000 4.1124 -4.4318 0.0000 C 0 0 3.4662 -4.2973 0.0000 C 0 0 3.2599 -3.6705 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 1 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 3.9840 -5.8635 0.0000 C 0 0 4.4229 -5.3706 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0519 -6.8145 0.0000 N 0 0 5.6492 -6.2556 0.0000 C 0 0 6.3666 -6.6629 0.0000 C 0 0 6.2010 -7.4710 0.0000 C 0 0 5.3812 -7.5632 0.0000 C 0 0 5.0519 -8.1352 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 19 23 1 0 23 24 2 0 M END > 300333 > 1 $$$$ SciTegic03261213292D 28 31 0 0 1 0 999 V2000 3.1169 -9.6571 0.0000 C 0 0 3.2620 -9.0135 0.0000 O 0 0 4.0496 -8.7677 0.0000 C 0 0 4.6685 -9.3290 0.0000 C 0 0 5.4522 -9.0811 0.0000 C 0 0 5.6360 -8.2661 0.0000 C 0 0 6.4216 -8.0144 0.0000 O 0 0 6.9104 -8.4576 0.0000 C 0 0 5.0201 -7.7144 0.0000 C 0 0 5.0232 -6.8935 0.0000 N 0 0 4.2379 -6.6372 0.0000 C 0 0 3.7618 -7.2924 0.0000 C 0 0 4.2363 -7.9623 0.0000 C 0 0 3.9791 -5.8552 0.0000 C 0 0 4.4179 -5.3625 0.0000 O 0 0 3.1711 -5.6876 0.0000 N 0 0 2.9118 -4.9043 0.0000 C 0 0 1 0 0 0 3.3506 -4.4117 0.0000 C 0 0 2.1038 -4.7367 0.0000 C 0 0 1.8445 -3.9534 0.0000 N 0 0 2.3298 -3.2938 0.0000 N 0 0 1.8494 -2.6418 0.0000 N 0 0 1.0673 -2.8916 0.0000 C 0 0 0.3560 -2.4699 0.0000 C 0 0 -0.3660 -2.8901 0.0000 C 0 0 -0.3669 -3.7120 0.0000 C 0 0 0.3543 -4.1338 0.0000 C 0 0 1.0665 -3.7135 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 3 13 1 0 9 13 2 0 11 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 6 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 M END > 300335 > 1 $$$$ SciTegic03261213292D 29 32 0 0 1 0 999 V2000 3.3551 -4.4199 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 1 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6963 0.0000 N 0 0 3.9841 -5.8637 0.0000 C 0 0 4.4230 -5.3707 0.0000 O 0 0 4.2439 -6.6472 0.0000 C 0 0 4.1256 -7.4005 0.0000 C 0 0 3.5093 -6.8519 0.0000 C 0 0 5.0524 -6.8145 0.0000 S 0 0 5.6988 -6.9477 0.0000 O 0 0 5.4911 -6.3214 0.0000 O 0 0 5.3123 -7.5978 0.0000 C 0 0 4.7640 -8.2144 0.0000 C 0 0 5.0238 -8.9975 0.0000 C 0 0 5.8319 -9.1639 0.0000 C 0 0 6.0396 -9.7904 0.0000 C 0 0 6.3801 -8.5475 0.0000 C 0 0 7.0265 -8.6807 0.0000 C 0 0 6.1203 -7.7644 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 16 18 1 0 16 19 1 0 19 20 2 0 19 21 2 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 2 0 22 29 1 0 M END > 300337 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 3.3537 -4.4192 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 1 0 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1746 -5.6949 0.0000 N 0 0 3.9824 -5.8622 0.0000 C 0 0 4.4210 -5.3696 0.0000 O 0 0 4.2420 -6.6454 0.0000 C 0 0 5.0498 -6.8128 0.0000 C 0 0 5.3093 -7.5958 0.0000 C 0 0 6.0782 -7.8305 0.0000 N 0 0 6.0926 -8.6513 0.0000 C 0 0 6.7201 -9.1895 0.0000 C 0 0 6.5539 -10.0081 0.0000 C 0 0 5.7757 -10.2726 0.0000 C 0 0 5.1450 -9.7250 0.0000 C 0 0 5.3144 -8.9157 0.0000 C 0 0 4.8257 -8.2562 0.0000 S 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 25 26 1 0 18 26 1 0 M END > 300339 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 3.3562 -4.4142 0.0000 C 0 0 2.9163 -4.9079 0.0000 C 0 0 2 0 0 0 2.1066 -4.7400 0.0000 C 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8515 -2.6403 0.0000 N 0 0 1.0676 -2.8907 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1356 0.0000 C 0 0 1.0669 -3.7145 0.0000 C 0 0 3.1762 -5.6930 0.0000 N 0 0 3.9860 -5.8610 0.0000 C 0 0 4.4258 -5.3672 0.0000 O 0 0 4.2460 -6.6460 0.0000 C 0 0 5.0535 -6.8148 0.0000 C 0 0 5.3092 -7.6083 0.0000 C 0 0 5.9560 -7.7455 0.0000 O 0 0 4.7591 -8.2232 0.0000 C 0 0 5.0168 -9.0069 0.0000 C 0 0 4.4668 -9.6217 0.0000 C 0 0 3.6592 -9.4529 0.0000 C 0 0 3.4015 -8.6692 0.0000 C 0 0 3.9516 -8.0543 0.0000 C 0 0 3.6939 -7.2706 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 25 26 1 0 16 26 1 0 M END > 300341 > 1 $$$$ SciTegic03261213292D 22 24 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 1 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 4.9659 -8.8413 0.0000 C 0 0 3.9519 -8.0460 0.0000 N 0 0 3.6940 -7.2624 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 16 22 1 0 M END > 300343 > 1 $$$$ SciTegic03261213292D 22 24 0 0 1 0 999 V2000 3.3565 -4.4205 0.0000 C 0 0 2.9173 -4.9137 0.0000 C 0 0 1 0 0 0 2.1085 -4.7462 0.0000 C 0 0 1.8491 -3.9635 0.0000 N 0 0 2.3309 -3.2914 0.0000 N 0 0 1.8494 -2.6391 0.0000 N 0 0 1.0667 -2.8898 0.0000 C 0 0 0.3544 -2.4683 0.0000 C 0 0 -0.3681 -2.8894 0.0000 C 0 0 -0.3682 -3.7122 0.0000 C 0 0 0.3541 -4.1337 0.0000 C 0 0 1.0666 -3.7126 0.0000 C 0 0 3.1772 -5.6976 0.0000 N 0 0 3.9860 -5.8651 0.0000 C 0 0 4.4251 -5.3719 0.0000 O 0 0 4.2458 -6.6492 0.0000 C 0 0 3.7594 -7.3075 0.0000 O 0 0 4.2471 -7.9734 0.0000 C 0 0 4.0455 -8.6022 0.0000 C 0 0 5.0312 -7.7153 0.0000 N 0 0 5.0280 -6.8898 0.0000 C 0 0 5.5585 -6.4965 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 16 21 2 0 21 22 1 0 M END > 300345 > 1 $$$$ SciTegic03261213292D 22 24 0 0 1 0 999 V2000 3.3565 -4.4205 0.0000 C 0 0 2.9173 -4.9137 0.0000 C 0 0 2 0 0 0 2.1085 -4.7462 0.0000 C 0 0 1.8491 -3.9635 0.0000 N 0 0 2.3309 -3.2914 0.0000 N 0 0 1.8494 -2.6391 0.0000 N 0 0 1.0667 -2.8898 0.0000 C 0 0 0.3544 -2.4683 0.0000 C 0 0 -0.3681 -2.8894 0.0000 C 0 0 -0.3682 -3.7122 0.0000 C 0 0 0.3541 -4.1337 0.0000 C 0 0 1.0666 -3.7126 0.0000 C 0 0 3.1772 -5.6976 0.0000 N 0 0 3.9860 -5.8651 0.0000 C 0 0 4.4251 -5.3719 0.0000 O 0 0 4.2458 -6.6492 0.0000 C 0 0 3.7594 -7.3075 0.0000 O 0 0 4.2471 -7.9734 0.0000 C 0 0 4.0455 -8.6022 0.0000 C 0 0 5.0312 -7.7153 0.0000 N 0 0 5.0280 -6.8898 0.0000 C 0 0 5.5585 -6.4965 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 16 21 2 0 21 22 1 0 M END > 300347 > 1 $$$$ SciTegic03261213292D 28 31 0 0 1 0 999 V2000 4.3235 -4.6198 0.0000 C 0 0 4.5318 -5.2461 0.0000 C 0 0 5.1783 -5.3786 0.0000 C 0 0 3.9841 -5.8637 0.0000 C 0 0 1 0 0 0 4.2439 -6.6472 0.0000 C 0 0 5.0521 -6.8147 0.0000 N 0 0 5.5998 -6.1975 0.0000 N 0 0 6.4079 -6.3632 0.0000 C 0 0 6.6685 -7.1459 0.0000 C 0 0 6.1210 -7.7630 0.0000 C 0 0 5.3128 -7.5974 0.0000 C 0 0 4.8747 -8.0910 0.0000 O 0 0 6.9558 -5.7458 0.0000 C 0 0 7.0893 -4.9754 0.0000 C 0 0 7.7055 -5.5240 0.0000 C 0 0 3.1758 -5.6963 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 3.3551 -4.4199 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 1 0 11 12 2 0 8 13 1 0 13 14 1 0 14 15 1 0 13 15 1 0 4 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 M END > 300363 > 1 $$$$ SciTegic03261213292D 30 34 0 0 0 0 999 V2000 5.7904 -7.4462 0.0000 C 0 0 6.0742 -6.8507 0.0000 N 0 0 6.8876 -6.7988 0.0000 C 0 0 7.3564 -7.4655 0.0000 N 0 0 8.1769 -7.4169 0.0000 C 0 0 8.5383 -6.6630 0.0000 C 0 0 8.0691 -5.9789 0.0000 C 0 0 7.2490 -6.0449 0.0000 C 0 0 6.7869 -5.3641 0.0000 C 0 0 7.0735 -4.7701 0.0000 O 0 0 5.9597 -5.4268 0.0000 N 0 0 5.5983 -6.1806 0.0000 C 0 0 5.0773 -6.7973 0.0000 C 0 0 4.2641 -6.6501 0.0000 C 0 0 3.9783 -5.8546 0.0000 N 0 0 4.5205 -5.2479 0.0000 C 0 0 5.3198 -5.4059 0.0000 C 0 0 3.1707 -5.6873 0.0000 C 0 0 2.7319 -6.1797 0.0000 O 0 0 2.9114 -4.9040 0.0000 C 0 0 2.1036 -4.7366 0.0000 C 0 0 1.8444 -3.9533 0.0000 N 0 0 2.3296 -3.2939 0.0000 N 0 0 1.8493 -2.6420 0.0000 N 0 0 1.0673 -2.8916 0.0000 C 0 0 0.3562 -2.4700 0.0000 C 0 0 -0.3659 -2.8902 0.0000 C 0 0 -0.3667 -3.7120 0.0000 C 0 0 0.3544 -4.1336 0.0000 C 0 0 1.0664 -3.7134 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 2 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 22 30 1 0 25 30 1 0 M END > 300901 > 1 $$$$ SciTegic03261213292D 30 34 0 0 1 0 999 V2000 1.6664 -5.2332 0.0000 C 0 0 2.1063 -4.7397 0.0000 C 0 0 2.9159 -4.9076 0.0000 C 0 0 3.3556 -4.4140 0.0000 O 0 0 3.1755 -5.6924 0.0000 N 0 0 4.0004 -5.8853 0.0000 C 0 0 4.2407 -6.6779 0.0000 C 0 0 3.6866 -7.2676 0.0000 C 0 0 2.8834 -7.0795 0.0000 C 0 0 2.6339 -6.3019 0.0000 C 0 0 2.9777 -7.7142 0.0000 N 0 0 3.0106 -8.5450 0.0000 C 0 0 2.4522 -8.8986 0.0000 O 0 0 3.7416 -8.9266 0.0000 C 0 0 3.7703 -9.7507 0.0000 C 0 0 4.5055 -10.1390 0.0000 C 0 0 5.2144 -9.6923 0.0000 C 0 0 5.1682 -8.8700 0.0000 N 0 0 4.4505 -8.4799 0.0000 C 0 0 4.4085 -7.6642 0.0000 N 0 0 4.9686 -7.3131 0.0000 C 0 0 1.8464 -3.9548 0.0000 N 0 0 2.3327 -3.2938 0.0000 N 0 0 1.8513 -2.6405 0.0000 N 0 0 1.0676 -2.8908 0.0000 C 0 0 0.3549 -2.4681 0.0000 C 0 0 -0.3686 -2.8893 0.0000 C 0 0 -0.3695 -3.7129 0.0000 C 0 0 0.3532 -4.1355 0.0000 C 0 0 1.0668 -3.7144 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 10 1 0 8 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 19 20 1 0 8 20 1 0 20 21 1 0 2 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 22 30 1 0 25 30 1 0 M END > 300995 > 1 $$$$ SciTegic03261213292D 31 35 0 0 1 0 999 V2000 1.6651 -5.2296 0.0000 C 0 0 2.1040 -4.7369 0.0000 C 0 0 2.9120 -4.9045 0.0000 C 0 0 3.1715 -5.6879 0.0000 C 0 0 2.7325 -6.1806 0.0000 O 0 0 3.9793 -5.8553 0.0000 N 0 0 4.2651 -6.6511 0.0000 C 0 0 5.0785 -6.7984 0.0000 C 0 0 5.5996 -6.1814 0.0000 C 0 0 5.3211 -5.4066 0.0000 C 0 0 4.5215 -5.2485 0.0000 C 0 0 5.9612 -5.4273 0.0000 N 0 0 6.7887 -5.3647 0.0000 C 0 0 7.0752 -4.7704 0.0000 O 0 0 7.2509 -6.0456 0.0000 C 0 0 8.0713 -5.9796 0.0000 C 0 0 8.5406 -6.6639 0.0000 C 0 0 8.1790 -7.4180 0.0000 C 0 0 7.3584 -7.4666 0.0000 N 0 0 6.8894 -6.7997 0.0000 C 0 0 6.0758 -6.8517 0.0000 N 0 0 5.7919 -7.4473 0.0000 C 0 0 1.8447 -3.9535 0.0000 N 0 0 2.3300 -3.2938 0.0000 N 0 0 1.8495 -2.6417 0.0000 N 0 0 1.0674 -2.8915 0.0000 C 0 0 0.3560 -2.4698 0.0000 C 0 0 -0.3663 -2.8900 0.0000 C 0 0 -0.3671 -3.7122 0.0000 C 0 0 0.3542 -4.1338 0.0000 C 0 0 1.0665 -3.7137 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 6 11 1 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 20 21 1 0 9 21 1 0 21 22 1 0 2 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 23 31 1 0 26 31 1 0 M END > 301007 > 1 $$$$ SciTegic03261213292D 30 34 0 0 1 0 999 V2000 1.6652 -5.2298 0.0000 C 0 0 2.1043 -4.7372 0.0000 C 0 0 2.9124 -4.9048 0.0000 C 0 0 3.3515 -4.4121 0.0000 O 0 0 3.1719 -5.6884 0.0000 N 0 0 3.9794 -5.8571 0.0000 C 0 0 4.2370 -6.6408 0.0000 C 0 0 3.6872 -7.2557 0.0000 C 0 0 2.8797 -7.0870 0.0000 C 0 0 2.6220 -6.3034 0.0000 C 0 0 3.9433 -8.0405 0.0000 C 0 0 4.5891 -8.1765 0.0000 O 0 0 3.3932 -8.6540 0.0000 C 0 0 3.5646 -9.4459 0.0000 N 0 0 2.8597 -9.8674 0.0000 C 0 0 2.7054 -10.6800 0.0000 C 0 0 1.9124 -10.9437 0.0000 C 0 0 1.2952 -10.4005 0.0000 C 0 0 1.4560 -9.5804 0.0000 C 0 0 2.2424 -9.3242 0.0000 C 0 0 2.5710 -8.5715 0.0000 S 0 0 1.8448 -3.9536 0.0000 N 0 0 2.3304 -3.2939 0.0000 N 0 0 1.8497 -2.6416 0.0000 N 0 0 1.0674 -2.8915 0.0000 C 0 0 0.3559 -2.4696 0.0000 C 0 0 -0.3665 -2.8899 0.0000 C 0 0 -0.3674 -3.7122 0.0000 C 0 0 0.3542 -4.1341 0.0000 C 0 0 1.0665 -3.7137 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 10 1 0 8 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 20 21 1 0 13 21 1 0 2 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 22 30 1 0 25 30 1 0 M END > 301119 > 1 $$$$ SciTegic03261213292D 30 34 0 0 0 0 999 V2000 2.7360 -6.1876 0.0000 O 0 0 3.1746 -5.6950 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.9824 -5.8623 0.0000 N 0 0 4.2430 -6.6446 0.0000 C 0 0 5.0507 -6.8102 0.0000 C 0 0 5.5980 -6.1935 0.0000 C 0 0 5.3375 -5.4111 0.0000 C 0 0 4.5298 -5.2455 0.0000 C 0 0 6.4066 -6.3575 0.0000 C 0 0 6.6161 -6.9829 0.0000 O 0 0 6.9533 -5.7396 0.0000 C 0 0 7.7524 -5.8263 0.0000 N 0 0 8.0886 -5.0774 0.0000 C 0 0 8.8773 -4.8293 0.0000 C 0 0 9.0463 -4.0113 0.0000 C 0 0 8.4352 -3.4620 0.0000 C 0 0 7.6397 -3.7175 0.0000 C 0 0 7.4772 -4.5281 0.0000 C 0 0 6.7683 -4.9422 0.0000 S 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 29 30 1 0 22 30 1 0 M END > 301379 > 1 $$$$ SciTegic03261213292D 29 33 0 0 0 0 999 V2000 3.3538 -4.4193 0.0000 O 0 0 2.9151 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 3.1747 -5.6950 0.0000 N 0 0 3.9818 -5.8634 0.0000 C 0 0 4.2397 -6.6467 0.0000 C 0 0 3.6902 -7.2616 0.0000 C 0 0 2.8831 -7.0933 0.0000 C 0 0 2.6252 -6.3100 0.0000 C 0 0 3.9465 -8.0457 0.0000 C 0 0 4.5921 -8.1816 0.0000 O 0 0 3.3960 -8.6602 0.0000 C 0 0 3.5745 -9.4440 0.0000 N 0 0 2.8694 -9.8645 0.0000 C 0 0 2.7142 -10.6765 0.0000 C 0 0 1.9212 -10.9391 0.0000 C 0 0 1.3049 -10.3953 0.0000 C 0 0 1.4667 -9.5758 0.0000 C 0 0 2.2532 -9.3207 0.0000 C 0 0 2.5825 -8.5688 0.0000 S 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 28 29 1 0 21 29 1 0 M END > 301383 > 1 $$$$ SciTegic03261213292D 32 36 0 0 1 0 999 V2000 6.6179 -6.9938 0.0000 C 0 0 6.4142 -6.3660 0.0000 N 0 0 5.5998 -6.1952 0.0000 C 0 0 5.3478 -5.4113 0.0000 N 0 0 5.9102 -4.7980 0.0000 C 0 0 5.7101 -4.1691 0.0000 O 0 0 6.7150 -4.9719 0.0000 C 0 0 7.2678 -4.3617 0.0000 C 0 0 8.0727 -4.5355 0.0000 C 0 0 8.3247 -5.3194 0.0000 C 0 0 7.7718 -5.9297 0.0000 N 0 0 6.9670 -5.7558 0.0000 C 0 0 5.0472 -6.8086 0.0000 C 0 0 5.3050 -7.5924 0.0000 C 0 0 4.7551 -8.2074 0.0000 C 0 0 3.9476 -8.0387 0.0000 C 0 0 3.6899 -7.2549 0.0000 C 0 0 4.2398 -6.6399 0.0000 C 0 0 3.9804 -5.8563 0.0000 N 0 0 3.1721 -5.6885 0.0000 C 0 0 2.7329 -6.1814 0.0000 O 0 0 2.9126 -4.9050 0.0000 C 0 0 2.1043 -4.7373 0.0000 C 0 0 1.8449 -3.9536 0.0000 N 0 0 2.3305 -3.2939 0.0000 N 0 0 1.8498 -2.6416 0.0000 N 0 0 1.0674 -2.8914 0.0000 C 0 0 0.3559 -2.4696 0.0000 C 0 0 -0.3666 -2.8900 0.0000 C 0 0 -0.3675 -3.7122 0.0000 C 0 0 0.3541 -4.1341 0.0000 C 0 0 1.0665 -3.7137 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 2 12 1 0 7 12 1 0 3 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 24 32 1 0 27 32 1 0 M END > 302073 > 1 $$$$ SciTegic03261213292D 19 21 0 0 1 0 999 V2000 2.1731 -6.3744 0.0000 C 0 0 2.8331 -6.3749 0.0000 S 0 0 3.1625 -6.9467 0.0000 O 0 0 2.5026 -6.9462 0.0000 O 0 0 3.2453 -5.6615 0.0000 N 0 0 4.0651 -5.5692 0.0000 C 0 0 4.2308 -4.7611 0.0000 C 0 0 3.5133 -4.3538 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 5 9 1 0 9 10 1 1 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 M END > 302267 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 1.6807 -9.8058 0.0000 F 0 0 2.0110 -9.2344 0.0000 C 0 0 2.8360 -9.2347 0.0000 C 0 0 3.2487 -8.5204 0.0000 C 0 0 2.8365 -7.8058 0.0000 C 0 0 3.2481 -7.0902 0.0000 C 0 0 2.8345 -6.3758 0.0000 C 0 0 2.1745 -6.3766 0.0000 O 0 0 3.2453 -5.6615 0.0000 N 0 0 4.0652 -5.5692 0.0000 C 0 0 4.2308 -4.7611 0.0000 C 0 0 3.5133 -4.3538 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 2.0115 -7.8054 0.0000 C 0 0 1.5987 -8.5198 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 9 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 5 24 1 0 24 25 2 0 2 25 1 0 M END > 302269 > 1 $$$$ SciTegic03261213292D 20 23 0 0 1 0 999 V2000 2.1746 -6.3768 0.0000 O 0 0 2.8346 -6.3759 0.0000 C 0 0 3.2482 -7.0904 0.0000 C 0 0 3.2255 -7.8718 0.0000 C 0 0 3.9387 -7.4571 0.0000 C 0 0 3.2454 -5.6616 0.0000 N 0 0 4.0653 -5.5693 0.0000 C 0 0 4.2309 -4.7611 0.0000 C 0 0 3.5134 -4.3538 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 2 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 3 5 1 0 2 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 6 10 1 0 10 11 1 1 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 302271 > 1 $$$$ SciTegic03261213292D 18 20 0 0 1 0 999 V2000 2.1747 -6.3768 0.0000 C 0 0 2.8347 -6.3759 0.0000 C 0 0 3.1653 -6.9471 0.0000 O 0 0 3.2455 -5.6616 0.0000 N 0 0 4.0653 -5.5693 0.0000 C 0 0 4.2309 -4.7611 0.0000 C 0 0 3.5134 -4.3538 0.0000 C 0 0 2.9162 -4.9128 0.0000 C 0 0 2 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3301 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3547 -2.4687 0.0000 C 0 0 -0.3674 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 4 8 1 0 8 9 1 1 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 M END > 302273 > 1 $$$$ SciTegic03261213292D 20 22 0 0 1 0 999 V2000 3.1671 -8.3768 0.0000 C 0 0 2.8365 -7.8057 0.0000 O 0 0 3.2481 -7.0902 0.0000 C 0 0 2.8345 -6.3758 0.0000 C 0 0 2.1745 -6.3766 0.0000 O 0 0 3.2453 -5.6615 0.0000 N 0 0 4.0651 -5.5692 0.0000 C 0 0 4.2308 -4.7611 0.0000 C 0 0 3.5133 -4.3538 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 6 10 1 0 10 11 1 1 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 302275 > 1 $$$$ SciTegic03261213292D 20 22 0 0 1 0 999 V2000 2.9192 -7.6625 0.0000 C 0 0 3.2482 -7.0904 0.0000 C 0 0 3.9082 -7.0895 0.0000 C 0 0 2.8347 -6.3759 0.0000 C 0 0 2.1747 -6.3768 0.0000 O 0 0 3.2455 -5.6616 0.0000 N 0 0 4.0653 -5.5693 0.0000 C 0 0 4.2309 -4.7611 0.0000 C 0 0 3.5134 -4.3538 0.0000 C 0 0 2.9162 -4.9128 0.0000 C 0 0 2 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3301 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3547 -2.4687 0.0000 C 0 0 -0.3674 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 6 10 1 0 10 11 1 1 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 302277 > 1 $$$$ SciTegic03261213292D 18 19 0 0 1 0 999 V2000 3.3632 -4.4236 0.0000 C 0 0 2.9229 -4.9182 0.0000 C 0 0 2 0 0 0 2.1118 -4.7502 0.0000 C 0 0 1.8517 -3.9653 0.0000 N 0 0 2.3348 -3.2914 0.0000 N 0 0 1.8520 -2.6373 0.0000 N 0 0 1.0672 -2.8887 0.0000 C 0 0 0.3529 -2.4660 0.0000 C 0 0 -0.3716 -2.8883 0.0000 C 0 0 -0.9457 -2.5584 0.0000 C 0 0 -0.3718 -3.7133 0.0000 C 0 0 -0.9460 -4.0430 0.0000 C 0 0 0.3525 -4.1360 0.0000 C 0 0 1.0670 -3.7137 0.0000 C 0 0 3.1834 -5.7043 0.0000 N 0 0 3.9945 -5.8722 0.0000 C 0 0 4.2028 -6.5009 0.0000 O 0 0 4.4348 -5.3776 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 4 14 1 0 7 14 1 0 2 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 M END > 302295 > 1 $$$$ SciTegic03261213292D 24 26 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 -0.9399 -4.0406 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3117 -7.5981 0.0000 C 0 0 6.0935 -7.8387 0.0000 C 0 0 6.0967 -8.6637 0.0000 C 0 0 5.3130 -8.9216 0.0000 C 0 0 4.8256 -8.2560 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 4 14 1 0 7 14 1 0 2 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 20 24 1 0 M END > 302297 > 1 $$$$ SciTegic03261213292D 24 26 0 0 1 0 999 V2000 3.3551 -4.4199 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 2 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 -0.9399 -4.0406 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6963 0.0000 N 0 0 3.9841 -5.8637 0.0000 C 0 0 4.4230 -5.3707 0.0000 O 0 0 4.2439 -6.6472 0.0000 C 0 0 5.0521 -6.8147 0.0000 C 0 0 5.3128 -7.5974 0.0000 C 0 0 6.1210 -7.7630 0.0000 C 0 0 6.6685 -7.1459 0.0000 C 0 0 6.4079 -6.3632 0.0000 C 0 0 5.5998 -6.1976 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 4 14 1 0 7 14 1 0 2 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 19 24 1 0 M END > 302299 > 1 $$$$ SciTegic03261213292D 24 26 0 0 1 0 999 V2000 3.3551 -4.4199 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 2 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 -0.9399 -4.0406 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6963 0.0000 N 0 0 3.9841 -5.8637 0.0000 C 0 0 4.4230 -5.3707 0.0000 O 0 0 4.2439 -6.6472 0.0000 C 0 0 5.0521 -6.8147 0.0000 C 0 0 5.3128 -7.5974 0.0000 C 0 0 6.1210 -7.7630 0.0000 C 0 0 6.6685 -7.1459 0.0000 C 0 0 6.4079 -6.3632 0.0000 C 0 0 5.5998 -6.1976 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 4 14 1 0 7 14 1 0 2 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 302301 > 1 $$$$ SciTegic03261213292D 27 30 0 0 1 0 999 V2000 3.3551 -4.4199 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 2 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 -0.9399 -4.0406 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9841 -5.8636 0.0000 C 0 0 4.4230 -5.3707 0.0000 O 0 0 4.2439 -6.6472 0.0000 C 0 0 4.1256 -7.4005 0.0000 C 0 0 3.5093 -6.8519 0.0000 C 0 0 5.0524 -6.8145 0.0000 C 0 0 5.3116 -7.5976 0.0000 C 0 0 6.1195 -7.7647 0.0000 C 0 0 6.6682 -7.1485 0.0000 C 0 0 7.3145 -7.2822 0.0000 C 0 0 6.4089 -6.3654 0.0000 C 0 0 5.6010 -6.1983 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 4 14 1 0 7 14 1 0 2 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 18 20 1 0 18 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 21 27 1 0 M END > 302303 > 1 $$$$ SciTegic03261213292D 32 36 0 0 1 0 999 V2000 4.1735 -8.6691 0.0000 C 0 0 3.9503 -8.0480 0.0000 C 0 0 3.3071 -7.9001 0.0000 C 0 0 3.6889 -7.2685 0.0000 C 0 0 4.2396 -6.6397 0.0000 C 0 0 3.9801 -5.8561 0.0000 N 0 0 3.1719 -5.6885 0.0000 C 0 0 2.7329 -6.1813 0.0000 O 0 0 2.9125 -4.9049 0.0000 C 0 0 2.1042 -4.7372 0.0000 C 0 0 1.8449 -3.9536 0.0000 N 0 0 2.3304 -3.2938 0.0000 N 0 0 1.8498 -2.6416 0.0000 N 0 0 1.0674 -2.8915 0.0000 C 0 0 0.3558 -2.4695 0.0000 C 0 0 -0.3666 -2.8900 0.0000 C 0 0 -0.3674 -3.7122 0.0000 C 0 0 0.3541 -4.1341 0.0000 C 0 0 1.0665 -3.7137 0.0000 C 0 0 5.0484 -6.8126 0.0000 C 0 0 5.7104 -6.3263 0.0000 C 0 0 6.3803 -6.8102 0.0000 N 0 0 6.1311 -7.5812 0.0000 N 0 0 6.6238 -8.2420 0.0000 C 0 0 7.4437 -8.1459 0.0000 C 0 0 7.9377 -8.8065 0.0000 C 0 0 8.7570 -8.7090 0.0000 C 0 0 9.0820 -7.9509 0.0000 C 0 0 8.5880 -7.2902 0.0000 C 0 0 7.7688 -7.3876 0.0000 C 0 0 5.3098 -7.5922 0.0000 C 0 0 4.7687 -8.2177 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 5 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 25 30 1 0 23 31 1 0 20 31 2 0 31 32 1 0 2 32 1 0 M END > 304689 > 1 $$$$ SciTegic03261213292D 30 34 0 0 1 0 999 V2000 2.7368 -6.1889 0.0000 O 0 0 3.1756 -5.6960 0.0000 C 0 0 2.9160 -4.9126 0.0000 C 0 0 2.1077 -4.7452 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9838 -5.8634 0.0000 N 0 0 4.2436 -6.6469 0.0000 C 0 0 3.6925 -7.2739 0.0000 C 0 0 3.9534 -8.0536 0.0000 C 0 0 4.7717 -8.2239 0.0000 C 0 0 5.3131 -7.5986 0.0000 C 0 0 5.0522 -6.8189 0.0000 C 0 0 5.7144 -6.3330 0.0000 C 0 0 6.3776 -6.7984 0.0000 N 0 0 6.1344 -7.5881 0.0000 N 0 0 6.6285 -8.2475 0.0000 C 0 0 7.4481 -8.1496 0.0000 C 0 0 7.9439 -8.8089 0.0000 C 0 0 8.7627 -8.7094 0.0000 C 0 0 9.0860 -7.9504 0.0000 C 0 0 8.5902 -7.2910 0.0000 C 0 0 7.7714 -7.3906 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 15 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 25 30 1 0 M END > 304755 > 1 $$$$ SciTegic03261213292D 28 32 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9833 -5.8647 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 3.9497 -8.0475 0.0000 N 0 0 3.4634 -8.7067 0.0000 C 0 0 2.8034 -8.7061 0.0000 O 0 0 3.9431 -9.3596 0.0000 O 0 0 4.7259 -9.1107 0.0000 C 0 0 5.4368 -9.5334 0.0000 C 0 0 6.1598 -9.1140 0.0000 C 0 0 6.1617 -8.2918 0.0000 C 0 0 5.4407 -7.8690 0.0000 C 0 0 4.7278 -8.2885 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 19 28 1 0 23 28 1 0 M END > 305317 > 1 $$$$ SciTegic03261213292D 29 33 0 0 1 0 999 V2000 1.6649 -5.2291 0.0000 C 0 0 2.1037 -4.7366 0.0000 C 0 0 2.9116 -4.9041 0.0000 C 0 0 3.3504 -4.4117 0.0000 O 0 0 3.1709 -5.6873 0.0000 N 0 0 3.9780 -5.8560 0.0000 C 0 0 4.2356 -6.6393 0.0000 C 0 0 3.6874 -7.2517 0.0000 C 0 0 2.8788 -7.0854 0.0000 C 0 0 2.6212 -6.3021 0.0000 C 0 0 3.8846 -8.0527 0.0000 N 0 0 3.3525 -8.6846 0.0000 C 0 0 2.6946 -8.6378 0.0000 O 0 0 3.7813 -9.3717 0.0000 O 0 0 4.5802 -9.1829 0.0000 C 0 0 5.2568 -9.6581 0.0000 C 0 0 6.0091 -9.2949 0.0000 C 0 0 6.0733 -8.4756 0.0000 C 0 0 5.3868 -7.9996 0.0000 C 0 0 4.6443 -8.3636 0.0000 C 0 0 1.8444 -3.9533 0.0000 N 0 0 2.3297 -3.2939 0.0000 N 0 0 1.8493 -2.6419 0.0000 N 0 0 1.0673 -2.8917 0.0000 C 0 0 0.3561 -2.4699 0.0000 C 0 0 -0.3659 -2.8902 0.0000 C 0 0 -0.3668 -3.7120 0.0000 C 0 0 0.3545 -4.1337 0.0000 C 0 0 1.0665 -3.7135 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 10 1 0 8 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 11 20 1 0 15 20 1 0 2 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 M END > 305367 > 1 $$$$ SciTegic03261213292D 33 38 0 0 1 0 999 V2000 2.7330 -6.1813 0.0000 O 0 0 3.1720 -5.6885 0.0000 C 0 0 2.9126 -4.9050 0.0000 C 0 0 2.1044 -4.7373 0.0000 C 0 0 1.8448 -3.9537 0.0000 N 0 0 2.3304 -3.2939 0.0000 N 0 0 1.8498 -2.6415 0.0000 N 0 0 1.0674 -2.8915 0.0000 C 0 0 0.3559 -2.4696 0.0000 C 0 0 -0.3666 -2.8900 0.0000 C 0 0 -0.3675 -3.7122 0.0000 C 0 0 0.3541 -4.1341 0.0000 C 0 0 1.0665 -3.7137 0.0000 C 0 0 3.9803 -5.8562 0.0000 N 0 0 4.2407 -6.6390 0.0000 C 0 0 5.0488 -6.8049 0.0000 C 0 0 5.5965 -6.1880 0.0000 C 0 0 5.3361 -5.4052 0.0000 C 0 0 4.5280 -5.2393 0.0000 C 0 0 6.3037 -6.6561 0.0000 C 0 0 6.9677 -6.1666 0.0000 C 0 0 6.7073 -5.3837 0.0000 C 0 0 5.8824 -5.3895 0.0000 O 0 0 7.5868 -6.7493 0.0000 N 0 0 8.3876 -6.5512 0.0000 C 0 0 8.8453 -7.0267 0.0000 O 0 0 8.6164 -5.7585 0.0000 C 0 0 9.4173 -5.5603 0.0000 C 0 0 9.6461 -4.7676 0.0000 C 0 0 9.0740 -4.1732 0.0000 C 0 0 8.2731 -4.3714 0.0000 C 0 0 8.0443 -5.1641 0.0000 C 0 0 7.2436 -5.3623 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 17 23 1 0 21 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 27 32 1 0 32 33 1 0 21 33 1 0 M END > 305817 > 1 $$$$ SciTegic03261213292D 33 38 0 0 1 0 999 V2000 1.6652 -5.2301 0.0000 C 0 0 2.1044 -4.7373 0.0000 C 0 0 2.9126 -4.9049 0.0000 C 0 0 3.3516 -4.4121 0.0000 O 0 0 3.1720 -5.6886 0.0000 N 0 0 3.9796 -5.8572 0.0000 C 0 0 4.2373 -6.6409 0.0000 C 0 0 3.6875 -7.2559 0.0000 C 0 0 2.8799 -7.0872 0.0000 C 0 0 2.6222 -6.3035 0.0000 C 0 0 4.2338 -7.9046 0.0000 C 0 0 3.8238 -8.6205 0.0000 C 0 0 3.0163 -8.4518 0.0000 C 0 0 2.9272 -7.6316 0.0000 O 0 0 4.4739 -9.1685 0.0000 N 0 0 4.3691 -9.9867 0.0000 C 0 0 4.8941 -10.3867 0.0000 O 0 0 3.6080 -10.3051 0.0000 C 0 0 3.5032 -11.1235 0.0000 C 0 0 2.7421 -11.4419 0.0000 C 0 0 2.0859 -10.9420 0.0000 C 0 0 2.1907 -10.1236 0.0000 C 0 0 2.9518 -9.8052 0.0000 C 0 0 3.0566 -8.9869 0.0000 N 0 0 1.8449 -3.9537 0.0000 N 0 0 2.3304 -3.2939 0.0000 N 0 0 1.8498 -2.6415 0.0000 N 0 0 1.0674 -2.8914 0.0000 C 0 0 0.3558 -2.4695 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3674 -3.7122 0.0000 C 0 0 0.3541 -4.1342 0.0000 C 0 0 1.0665 -3.7137 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 10 1 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 8 14 1 0 12 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 23 24 1 0 12 24 1 0 2 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 25 33 1 0 28 33 1 0 M END > 305949 > 1 $$$$ SciTegic03261213292D 33 38 0 0 1 0 999 V2000 3.4721 -3.8826 0.0000 C 0 0 3.1453 -3.3091 0.0000 C 0 0 3.5623 -2.5967 0.0000 C 0 0 3.2355 -2.0233 0.0000 O 0 0 4.3878 -2.6011 0.0000 N 0 0 4.8055 -1.8897 0.0000 C 0 0 5.6304 -1.8957 0.0000 C 0 0 6.0376 -2.6132 0.0000 C 0 0 5.6199 -3.3246 0.0000 C 0 0 4.7949 -3.3186 0.0000 C 0 0 6.8268 -2.3026 0.0000 C 0 0 7.3743 -2.9197 0.0000 C 0 0 6.9566 -3.6311 0.0000 C 0 0 6.1509 -3.4537 0.0000 O 0 0 8.1012 -2.4787 0.0000 N 0 0 8.8432 -2.8393 0.0000 C 0 0 9.3899 -2.4695 0.0000 O 0 0 8.9018 -3.6622 0.0000 C 0 0 9.6439 -4.0229 0.0000 C 0 0 9.7026 -4.8458 0.0000 C 0 0 9.0192 -5.3080 0.0000 C 0 0 8.2772 -4.9474 0.0000 C 0 0 8.2185 -4.1244 0.0000 C 0 0 7.4766 -3.7638 0.0000 N 0 0 2.3199 -3.3047 0.0000 N 0 0 1.8515 -3.9587 0.0000 N 0 0 1.0688 -3.7097 0.0000 C 0 0 0.3578 -4.1326 0.0000 C 0 0 -0.3652 -3.7131 0.0000 C 0 0 -0.3671 -2.8909 0.0000 C 0 0 0.3539 -2.4680 0.0000 C 0 0 1.0669 -2.8875 0.0000 C 0 0 1.8484 -2.6350 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 10 1 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 8 14 1 0 12 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 23 24 1 0 12 24 1 0 2 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 27 32 1 0 32 33 2 0 25 33 1 0 M END > 305953 > 1 $$$$ SciTegic03261213292D 28 32 0 0 0 0 999 V2000 3.3485 -4.4108 0.0000 O 0 0 2.9100 -4.9029 0.0000 C 0 0 2.1028 -4.7355 0.0000 C 0 0 1.8437 -3.9529 0.0000 N 0 0 2.3287 -3.2938 0.0000 N 0 0 1.8486 -2.6424 0.0000 N 0 0 1.0672 -2.8920 0.0000 C 0 0 0.3565 -2.4706 0.0000 C 0 0 -0.3650 -2.8904 0.0000 C 0 0 -0.3658 -3.7117 0.0000 C 0 0 0.3548 -4.1331 0.0000 C 0 0 1.0663 -3.7132 0.0000 C 0 0 3.1692 -5.6867 0.0000 N 0 0 4.0081 -5.8193 0.0000 C 0 0 4.4145 -6.5445 0.0000 C 0 0 4.1046 -7.3097 0.0000 N 0 0 3.3269 -7.5337 0.0000 C 0 0 3.1089 -8.2933 0.0000 N 0 0 3.7197 -8.8972 0.0000 C 0 0 3.5127 -9.6951 0.0000 C 0 0 4.1207 -10.2894 0.0000 C 0 0 4.8984 -10.0654 0.0000 C 0 0 5.0875 -9.2415 0.0000 C 0 0 4.4974 -8.6732 0.0000 C 0 0 4.6836 -7.8396 0.0000 C 0 0 5.3124 -7.6418 0.0000 O 0 0 2.6574 -7.0507 0.0000 C 0 0 2.5870 -6.2287 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 16 25 1 0 25 26 2 0 17 27 1 0 27 28 1 0 13 28 1 0 M END > 305991 > 1 $$$$ SciTegic03261213292D 30 33 0 0 1 0 999 V2000 6.9547 -5.2149 0.0000 C 0 0 6.6990 -4.6064 0.0000 O 0 0 5.8802 -4.5023 0.0000 C 0 0 5.3822 -5.1598 0.0000 C 0 0 4.5635 -5.0576 0.0000 C 0 0 4.2431 -4.2973 0.0000 C 0 0 4.7411 -3.6396 0.0000 C 0 0 4.4187 -2.8797 0.0000 O 0 0 3.7638 -2.7987 0.0000 C 0 0 5.5597 -3.7421 0.0000 C 0 0 6.0594 -3.0851 0.0000 O 0 0 6.7140 -3.1679 0.0000 C 0 0 4.0640 -5.7145 0.0000 C 0 0 4.3193 -6.3231 0.0000 O 0 0 3.2451 -5.6109 0.0000 N 0 0 2.7447 -6.2668 0.0000 C 0 0 1.9265 -6.1616 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8496 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5609 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 3 10 1 0 10 11 1 0 11 12 1 0 5 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 15 20 1 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 28 29 1 0 29 30 2 0 21 30 1 0 24 30 1 0 M END > 307169 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 5.7553 -5.6272 0.0000 C 0 0 5.3812 -5.0834 0.0000 C 0 0 5.6517 -4.3040 0.0000 N 0 0 4.9939 -3.8059 0.0000 N 0 0 5.0070 -3.1462 0.0000 C 0 0 4.3171 -4.2776 0.0000 C 0 0 4.5636 -5.0576 0.0000 C 0 0 4.0641 -5.7145 0.0000 C 0 0 4.3194 -6.3232 0.0000 O 0 0 3.2451 -5.6110 0.0000 N 0 0 2.7448 -6.2669 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 2 0 16 25 1 0 19 25 1 0 M END > 307171 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 5.7553 -5.6272 0.0000 C 0 0 5.3813 -5.0834 0.0000 C 0 0 4.5636 -5.0576 0.0000 C 0 0 4.3171 -4.2776 0.0000 C 0 0 4.9939 -3.8059 0.0000 N 0 0 5.6517 -4.3040 0.0000 N 0 0 6.2832 -4.1124 0.0000 C 0 0 4.0641 -5.7145 0.0000 C 0 0 4.3194 -6.3232 0.0000 O 0 0 3.2451 -5.6110 0.0000 N 0 0 2.7448 -6.2669 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 2 6 1 0 6 7 1 0 3 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 2 0 16 25 1 0 19 25 1 0 M END > 307173 > 1 $$$$ SciTegic03261213292D 31 35 0 0 1 0 999 V2000 7.0538 -6.4194 0.0000 C 0 0 6.6597 -5.8900 0.0000 C 0 0 6.9869 -5.1357 0.0000 C 0 0 6.4922 -4.4620 0.0000 C 0 0 6.8178 -3.7036 0.0000 C 0 0 7.4731 -3.6255 0.0000 F 0 0 6.4226 -3.1751 0.0000 F 0 0 5.6715 -4.5650 0.0000 N 0 0 5.0537 -4.0237 0.0000 N 0 0 4.3447 -4.4485 0.0000 C 0 0 4.5269 -5.2380 0.0000 C 0 0 3.9793 -5.8541 0.0000 C 0 0 4.1876 -6.4804 0.0000 O 0 0 3.1708 -5.6881 0.0000 N 0 0 2.6218 -6.3040 0.0000 C 0 0 1.8140 -6.1367 0.0000 C 0 0 1.5550 -5.3533 0.0000 C 0 0 2.1039 -4.7374 0.0000 C 0 0 2.9118 -4.9049 0.0000 C 0 0 1.8450 -3.9537 0.0000 N 0 0 2.3304 -3.2939 0.0000 N 0 0 1.8498 -2.6416 0.0000 N 0 0 1.0674 -2.8914 0.0000 C 0 0 0.3558 -2.4695 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.9386 -2.5606 0.0000 F 0 0 -0.3675 -3.7123 0.0000 C 0 0 0.3541 -4.1341 0.0000 C 0 0 1.0665 -3.7137 0.0000 C 0 0 5.3442 -5.3193 0.0000 C 0 0 5.8297 -5.9890 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 1 0 4 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 28 29 2 0 20 29 1 0 23 29 1 0 11 30 2 0 8 30 1 0 30 31 1 0 2 31 2 0 M END > 307175 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 5.7553 -5.6272 0.0000 C 0 0 5.3812 -5.0834 0.0000 C 0 0 5.6517 -4.3040 0.0000 N 0 0 4.9939 -3.8059 0.0000 N 0 0 4.3170 -4.2776 0.0000 S 0 0 4.5636 -5.0576 0.0000 C 0 0 4.0641 -5.7145 0.0000 C 0 0 4.3194 -6.3232 0.0000 O 0 0 3.2451 -5.6110 0.0000 N 0 0 2.7448 -6.2669 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 2 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 23 24 2 0 15 24 1 0 18 24 1 0 M END > 307177 > 1 $$$$ SciTegic03261213292D 27 30 0 0 1 0 999 V2000 5.0111 -3.5116 0.0000 C 0 0 5.6360 -3.7242 0.0000 C 0 0 6.3128 -3.2525 0.0000 O 0 0 6.9707 -3.7506 0.0000 N 0 0 6.7002 -4.5301 0.0000 C 0 0 7.0743 -5.0740 0.0000 C 0 0 5.8826 -4.5042 0.0000 C 0 0 5.3828 -5.1613 0.0000 C 0 0 4.5639 -5.0577 0.0000 C 0 0 4.0643 -5.7147 0.0000 C 0 0 4.3197 -6.3233 0.0000 O 0 0 3.2453 -5.6111 0.0000 N 0 0 2.7449 -6.2672 0.0000 C 0 0 1.9266 -6.1618 0.0000 C 0 0 1.6086 -5.4005 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9273 -4.8498 0.0000 C 0 0 1.8486 -3.9632 0.0000 N 0 0 2.3301 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8900 0.0000 C 0 0 0.3548 -2.4686 0.0000 C 0 0 -0.3674 -2.8897 0.0000 C 0 0 -0.9397 -2.5607 0.0000 F 0 0 -0.3676 -3.7120 0.0000 C 0 0 0.3544 -4.1334 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 2 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 2 0 18 27 1 0 21 27 1 0 M END > 307179 > 1 $$$$ SciTegic03261213292D 31 35 0 0 1 0 999 V2000 5.6929 -2.3576 0.0000 C 0 0 6.2683 -2.6810 0.0000 S 0 0 6.8358 -2.3443 0.0000 O 0 0 6.2606 -2.0211 0.0000 O 0 0 6.2775 -3.5050 0.0000 N 0 0 6.9502 -3.9850 0.0000 C 0 0 6.7057 -4.7574 0.0000 C 0 0 5.8844 -4.7732 0.0000 C 0 0 5.3470 -5.4021 0.0000 C 0 0 4.5276 -5.2371 0.0000 C 0 0 4.2616 -4.4591 0.0000 C 0 0 4.8086 -3.8270 0.0000 C 0 0 5.6184 -3.9952 0.0000 C 0 0 3.9793 -5.8541 0.0000 C 0 0 4.1875 -6.4804 0.0000 O 0 0 3.1707 -5.6882 0.0000 N 0 0 2.6217 -6.3039 0.0000 C 0 0 1.8139 -6.1366 0.0000 C 0 0 1.5550 -5.3533 0.0000 C 0 0 2.1040 -4.7374 0.0000 C 0 0 2.9117 -4.9048 0.0000 C 0 0 1.8449 -3.9537 0.0000 N 0 0 2.3304 -3.2939 0.0000 N 0 0 1.8497 -2.6416 0.0000 N 0 0 1.0674 -2.8915 0.0000 C 0 0 0.3559 -2.4696 0.0000 C 0 0 -0.3666 -2.8900 0.0000 C 0 0 -0.9385 -2.5607 0.0000 F 0 0 -0.3674 -3.7122 0.0000 C 0 0 0.3541 -4.1341 0.0000 C 0 0 1.0664 -3.7137 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 27 29 2 0 29 30 1 0 30 31 2 0 22 31 1 0 25 31 1 0 M END > 307181 > 1 $$$$ SciTegic03261213292D 29 33 0 0 1 0 999 V2000 8.3991 -4.1566 0.0000 C 0 0 7.7606 -3.9897 0.0000 C 0 0 7.1226 -4.5128 0.0000 O 0 0 6.4416 -4.0645 0.0000 C 0 0 6.6366 -3.2696 0.0000 C 0 0 7.4601 -3.2213 0.0000 C 0 0 5.6517 -4.3040 0.0000 C 0 0 5.3812 -5.0834 0.0000 C 0 0 4.5636 -5.0576 0.0000 C 0 0 4.3171 -4.2776 0.0000 N 0 0 4.9939 -3.8059 0.0000 N 0 0 4.0641 -5.7145 0.0000 C 0 0 4.3194 -6.3232 0.0000 O 0 0 3.2451 -5.6110 0.0000 N 0 0 2.7448 -6.2669 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 2 6 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 7 11 2 0 9 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 28 29 2 0 20 29 1 0 23 29 1 0 M END > 307183 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 6.2832 -4.1124 0.0000 C 0 0 5.6517 -4.3040 0.0000 N 0 0 5.3812 -5.0834 0.0000 C 0 0 4.5636 -5.0576 0.0000 C 0 0 4.3171 -4.2776 0.0000 C 0 0 4.9939 -3.8059 0.0000 C 0 0 5.0070 -3.1462 0.0000 O 0 0 4.0641 -5.7145 0.0000 C 0 0 4.3194 -6.3232 0.0000 O 0 0 3.2451 -5.6110 0.0000 N 0 0 2.7448 -6.2669 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 2 6 1 0 6 7 2 0 4 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 2 0 16 25 1 0 19 25 1 0 M END > 307185 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 -0.9379 -4.0433 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 C 0 0 3.2399 -0.9838 0.0000 N 0 0 2.9237 -1.7458 0.0000 C 0 0 4.0586 -0.8784 0.0000 C 0 0 4.3126 -0.2693 0.0000 O 0 0 4.5597 -1.5343 0.0000 C 0 0 5.3784 -1.4289 0.0000 N 0 0 5.7606 -0.7056 0.0000 C 0 0 6.5717 -0.8565 0.0000 C 0 0 6.6788 -1.6745 0.0000 C 0 0 5.9339 -2.0292 0.0000 C 0 0 5.8094 -2.6773 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 15 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 20 24 1 0 24 25 2 0 M END > 307187 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 -0.9377 -4.0432 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 C 0 0 3.2399 -0.9839 0.0000 N 0 0 2.9236 -1.7459 0.0000 C 0 0 4.0586 -0.8784 0.0000 C 0 0 4.3126 -0.2693 0.0000 O 0 0 4.5596 -1.5344 0.0000 C 0 0 5.3782 -1.4289 0.0000 N 0 0 5.9338 -2.0292 0.0000 C 0 0 6.6787 -1.6745 0.0000 N 0 0 6.5716 -0.8566 0.0000 N 0 0 5.7604 -0.7057 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 15 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 20 24 1 0 M END > 307189 > 1 $$$$ SciTegic03261213292D 28 31 0 0 1 0 999 V2000 5.8039 -2.4765 0.0000 N 0 0 6.0593 -3.0851 0.0000 C 0 0 6.7141 -3.1679 0.0000 O 0 0 5.5596 -3.7421 0.0000 C 0 0 4.7410 -3.6396 0.0000 C 0 0 4.2430 -4.2973 0.0000 C 0 0 4.5635 -5.0575 0.0000 C 0 0 4.0640 -5.7145 0.0000 C 0 0 4.3193 -6.3231 0.0000 O 0 0 3.2451 -5.6109 0.0000 N 0 0 2.7447 -6.2668 0.0000 C 0 0 1.9265 -6.1616 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9271 -4.8496 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9394 -2.5609 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.3822 -5.1598 0.0000 C 0 0 5.6387 -5.7680 0.0000 F 0 0 5.8802 -4.5022 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 2 0 16 25 1 0 19 25 1 0 7 26 1 0 26 27 1 0 26 28 2 0 4 28 1 0 M END > 307191 > 1 $$$$ SciTegic03261213292D 27 30 0 0 1 0 999 V2000 6.3255 -2.5927 0.0000 C 0 0 6.3124 -3.2525 0.0000 C 0 0 6.9702 -3.7506 0.0000 N 0 0 6.6997 -4.5300 0.0000 C 0 0 7.0738 -5.0737 0.0000 C 0 0 5.8821 -4.5042 0.0000 N 0 0 5.3825 -5.1611 0.0000 C 0 0 4.5636 -5.0576 0.0000 C 0 0 4.0640 -5.7145 0.0000 C 0 0 4.3194 -6.3231 0.0000 O 0 0 3.2451 -5.6110 0.0000 N 0 0 2.7447 -6.2668 0.0000 C 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5609 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.6355 -3.7242 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 17 26 1 0 20 26 1 0 6 27 1 0 2 27 2 0 M END > 307193 > 1 $$$$ SciTegic03261213292D 27 30 0 0 1 0 999 V2000 -1.6532 -3.7907 0.0000 F 0 0 -1.0829 -4.1228 0.0000 C 0 0 -1.0855 -4.7828 0.0000 F 0 0 -1.6557 -4.4506 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 C 0 0 3.2398 -0.9839 0.0000 N 0 0 2.9236 -1.7459 0.0000 C 0 0 4.0586 -0.8785 0.0000 C 0 0 4.3126 -0.2694 0.0000 O 0 0 4.5596 -1.5344 0.0000 C 0 0 5.3779 -1.4302 0.0000 C 0 0 5.8774 -2.0867 0.0000 C 0 0 5.5586 -2.8475 0.0000 N 0 0 4.7403 -2.9518 0.0000 C 0 0 4.2408 -2.2953 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 M END > 307195 > 1 $$$$ SciTegic03261213292D 29 32 0 0 1 0 999 V2000 6.3250 -2.5928 0.0000 C 0 0 6.3120 -3.2526 0.0000 C 0 0 6.9697 -3.7506 0.0000 C 0 0 6.6993 -4.5300 0.0000 C 0 0 5.8817 -4.5041 0.0000 N 0 0 5.3822 -5.1610 0.0000 C 0 0 4.5633 -5.0573 0.0000 C 0 0 4.0638 -5.7144 0.0000 C 0 0 4.3191 -6.3229 0.0000 O 0 0 3.2449 -5.6107 0.0000 N 0 0 2.7446 -6.2667 0.0000 C 0 0 1.9264 -6.1614 0.0000 C 0 0 1.6085 -5.4002 0.0000 C 0 0 2.1075 -4.7467 0.0000 C 0 0 2.9270 -4.8495 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8898 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1331 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 -1.0846 -2.4817 0.0000 C 0 0 -1.0893 -1.8218 0.0000 F 0 0 -1.6538 -2.8156 0.0000 F 0 0 -1.6585 -2.1558 0.0000 F 0 0 5.6352 -3.7242 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 21 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 5 29 1 0 2 29 2 0 M END > 307197 > 1 $$$$ SciTegic03261213292D 30 34 0 0 1 0 999 V2000 -1.6533 -3.7907 0.0000 F 0 0 -1.0830 -4.1228 0.0000 C 0 0 -1.0855 -4.7828 0.0000 F 0 0 -1.6558 -4.4506 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 C 0 0 3.2399 -0.9838 0.0000 N 0 0 2.9237 -1.7458 0.0000 C 0 0 4.0585 -0.8784 0.0000 C 0 0 4.3126 -0.2693 0.0000 O 0 0 4.5597 -1.5343 0.0000 C 0 0 4.3162 -2.3165 0.0000 C 0 0 4.9835 -2.7760 0.0000 N 0 0 5.6414 -2.2843 0.0000 N 0 0 6.4517 -2.4508 0.0000 C 0 0 6.9972 -1.8175 0.0000 C 0 0 6.7296 -1.0400 0.0000 C 0 0 5.9097 -0.8769 0.0000 N 0 0 5.3737 -1.5070 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 22 30 2 0 25 30 1 0 M END > 307199 > 1 $$$$ SciTegic03261213292D 28 31 0 0 1 0 999 V2000 3.6922 -4.0650 0.0000 C 0 0 4.3171 -4.2776 0.0000 C 0 0 4.9939 -3.8059 0.0000 O 0 0 5.6517 -4.3040 0.0000 N 0 0 5.3812 -5.0834 0.0000 C 0 0 5.7553 -5.6272 0.0000 C 0 0 4.5636 -5.0576 0.0000 C 0 0 4.0641 -5.7145 0.0000 C 0 0 4.3194 -6.3232 0.0000 O 0 0 3.2451 -5.6110 0.0000 N 0 0 2.7448 -6.2669 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 C 0 0 -1.0896 -1.8216 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 2 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 21 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 M END > 307201 > 1 $$$$ SciTegic03261213292D 29 32 0 0 1 0 999 V2000 5.5904 -2.6644 0.0000 C 0 0 5.0119 -2.9822 0.0000 C 0 0 4.9939 -3.8059 0.0000 N 0 0 4.3171 -4.2776 0.0000 C 0 0 4.5636 -5.0576 0.0000 C 0 0 4.0641 -5.7145 0.0000 C 0 0 4.3194 -6.3232 0.0000 O 0 0 3.2451 -5.6110 0.0000 N 0 0 2.7448 -6.2669 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 C 0 0 -1.0896 -1.8216 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 5.3812 -5.0834 0.0000 C 0 0 5.7553 -5.6272 0.0000 C 0 0 5.6517 -4.3040 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 19 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 5 27 1 0 27 28 1 0 27 29 2 0 3 29 1 0 M END > 307203 > 1 $$$$ SciTegic03261213292D 29 32 0 0 1 0 999 V2000 6.5888 -3.4203 0.0000 C 0 0 6.4397 -4.0633 0.0000 C 0 0 5.6517 -4.3040 0.0000 N 0 0 4.9939 -3.8059 0.0000 N 0 0 4.3171 -4.2776 0.0000 C 0 0 4.5636 -5.0576 0.0000 C 0 0 4.0641 -5.7145 0.0000 C 0 0 4.3194 -6.3232 0.0000 O 0 0 3.2451 -5.6110 0.0000 N 0 0 2.7448 -6.2669 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 C 0 0 -1.0896 -1.8216 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 5.3812 -5.0834 0.0000 C 0 0 5.7553 -5.6272 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 20 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 6 28 2 0 3 28 1 0 28 29 1 0 M END > 307205 > 1 $$$$ SciTegic03261213292D 28 31 0 0 1 0 999 V2000 5.7553 -5.6272 0.0000 C 0 0 5.3812 -5.0834 0.0000 C 0 0 5.6517 -4.3040 0.0000 N 0 0 4.9939 -3.8059 0.0000 N 0 0 5.0070 -3.1462 0.0000 C 0 0 4.3171 -4.2776 0.0000 C 0 0 4.5636 -5.0576 0.0000 C 0 0 4.0641 -5.7145 0.0000 C 0 0 4.3194 -6.3232 0.0000 O 0 0 3.2451 -5.6110 0.0000 N 0 0 2.7448 -6.2669 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 C 0 0 -1.0896 -1.8216 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 21 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 M END > 307207 > 1 $$$$ SciTegic03261213292D 28 31 0 0 1 0 999 V2000 5.7553 -5.6272 0.0000 C 0 0 5.3813 -5.0834 0.0000 C 0 0 4.5636 -5.0576 0.0000 C 0 0 4.3171 -4.2776 0.0000 C 0 0 4.9939 -3.8059 0.0000 N 0 0 5.6517 -4.3040 0.0000 N 0 0 6.2832 -4.1124 0.0000 C 0 0 4.0641 -5.7145 0.0000 C 0 0 4.3194 -6.3232 0.0000 O 0 0 3.2451 -5.6110 0.0000 N 0 0 2.7448 -6.2669 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 C 0 0 -1.0896 -1.8216 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 2 6 1 0 6 7 1 0 3 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 21 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 M END > 307209 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 -1.6533 -3.7907 0.0000 F 0 0 -1.0830 -4.1228 0.0000 C 0 0 -1.0855 -4.7828 0.0000 F 0 0 -1.6558 -4.4506 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 C 0 0 3.2399 -0.9838 0.0000 N 0 0 2.9237 -1.7458 0.0000 C 0 0 4.0585 -0.8784 0.0000 C 0 0 4.3126 -0.2693 0.0000 O 0 0 4.5597 -1.5343 0.0000 C 0 0 5.3772 -1.5066 0.0000 C 0 0 5.6493 -2.2854 0.0000 S 0 0 4.9928 -2.7849 0.0000 C 0 0 4.3148 -2.3148 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 22 26 1 0 M END > 307211 > 1 $$$$ SciTegic03261213292D 27 30 0 0 1 0 999 V2000 5.7553 -5.6271 0.0000 C 0 0 5.3812 -5.0834 0.0000 C 0 0 5.6516 -4.3040 0.0000 N 0 0 4.9939 -3.8059 0.0000 N 0 0 4.3170 -4.2776 0.0000 S 0 0 4.5636 -5.0576 0.0000 C 0 0 4.0641 -5.7145 0.0000 C 0 0 4.3194 -6.3231 0.0000 O 0 0 3.2451 -5.6110 0.0000 N 0 0 2.7447 -6.2669 0.0000 C 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 C 0 0 -1.0896 -1.8217 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 2 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 20 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > 307213 > 1 $$$$ SciTegic03261213292D 31 34 0 0 1 0 999 V2000 5.7554 -5.6272 0.0000 C 0 0 5.3813 -5.0834 0.0000 N 0 0 5.6517 -4.3040 0.0000 N 0 0 4.9940 -3.8059 0.0000 C 0 0 4.3171 -4.2776 0.0000 C 0 0 4.5637 -5.0576 0.0000 C 0 0 4.0641 -5.7146 0.0000 C 0 0 4.3195 -6.3232 0.0000 O 0 0 3.2452 -5.6110 0.0000 N 0 0 2.7448 -6.2669 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 C 0 0 -1.0896 -1.8216 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6587 -2.1556 0.0000 F 0 0 5.0103 -2.9822 0.0000 C 0 0 5.5881 -2.6631 0.0000 C 0 0 4.4453 -2.6410 0.0000 C 0 0 5.0230 -2.3223 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 2 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 20 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 4 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 M END > 307217 > 1 $$$$ SciTegic03261213292D 30 33 0 0 1 0 999 V2000 7.2574 -3.0664 0.0000 C 0 0 6.6262 -3.2591 0.0000 C 0 0 6.4397 -4.0633 0.0000 C 0 0 5.6517 -4.3040 0.0000 N 0 0 4.9939 -3.8059 0.0000 N 0 0 4.3171 -4.2776 0.0000 C 0 0 4.5636 -5.0576 0.0000 C 0 0 4.0641 -5.7145 0.0000 C 0 0 4.3194 -6.3232 0.0000 O 0 0 3.2451 -5.6110 0.0000 N 0 0 2.7448 -6.2669 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 C 0 0 -1.0896 -1.8216 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 5.3812 -5.0834 0.0000 C 0 0 5.7553 -5.6272 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 21 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 7 29 2 0 4 29 1 0 29 30 1 0 M END > 307219 > 1 $$$$ SciTegic03261213292D 28 31 0 0 1 0 999 V2000 5.8107 -3.9117 0.0000 C 0 0 5.9367 -4.5596 0.0000 C 0 0 6.6824 -4.9125 0.0000 N 0 0 6.5772 -5.7308 0.0000 O 0 0 5.7663 -5.8835 0.0000 N 0 0 5.3825 -5.1611 0.0000 C 0 0 4.5636 -5.0576 0.0000 C 0 0 4.0640 -5.7145 0.0000 C 0 0 4.3194 -6.3231 0.0000 O 0 0 3.2451 -5.6110 0.0000 N 0 0 2.7447 -6.2668 0.0000 C 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 C 0 0 -1.0896 -1.8217 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 2 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 21 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 M END > 307221 > 1 $$$$ SciTegic03261213292D 28 31 0 0 1 0 999 V2000 -1.6521 -3.7905 0.0000 F 0 0 -1.0820 -4.1225 0.0000 C 0 0 -1.0846 -4.7821 0.0000 F 0 0 -1.6545 -4.4501 0.0000 F 0 0 -0.3658 -3.7129 0.0000 C 0 0 -0.3678 -2.8911 0.0000 C 0 0 0.3528 -2.4684 0.0000 C 0 0 1.0655 -2.8876 0.0000 C 0 0 1.0675 -3.7094 0.0000 C 0 0 0.3569 -4.1322 0.0000 C 0 0 1.8498 -3.9581 0.0000 N 0 0 2.3293 -3.3054 0.0000 N 0 0 1.8466 -2.6351 0.0000 N 0 0 2.1038 -1.8511 0.0000 C 0 0 1.6035 -1.1991 0.0000 C 0 0 1.9197 -0.4375 0.0000 C 0 0 2.7373 -0.3305 0.0000 C 0 0 3.2388 -0.9849 0.0000 N 0 0 2.9227 -1.7466 0.0000 C 0 0 4.0571 -0.8795 0.0000 C 0 0 4.3111 -0.2707 0.0000 O 0 0 4.5580 -1.5352 0.0000 C 0 0 5.3762 -1.4298 0.0000 C 0 0 5.8771 -2.0853 0.0000 N 0 0 6.6943 -2.0576 0.0000 C 0 0 6.9663 -2.8360 0.0000 N 0 0 6.3100 -3.3354 0.0000 C 0 0 5.6324 -2.8654 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 24 28 1 0 M END > 307223 > 1 $$$$ SciTegic03261213292D 32 36 0 0 1 0 999 V2000 8.3991 -4.1566 0.0000 C 0 0 7.7606 -3.9897 0.0000 C 0 0 7.1226 -4.5128 0.0000 O 0 0 6.4415 -4.0645 0.0000 C 0 0 6.6365 -3.2696 0.0000 C 0 0 7.4601 -3.2213 0.0000 C 0 0 5.6517 -4.3040 0.0000 C 0 0 5.3812 -5.0834 0.0000 C 0 0 4.5636 -5.0576 0.0000 C 0 0 4.3171 -4.2776 0.0000 N 0 0 4.9939 -3.8059 0.0000 N 0 0 4.0641 -5.7145 0.0000 C 0 0 4.3194 -6.3232 0.0000 O 0 0 3.2451 -5.6110 0.0000 N 0 0 2.7448 -6.2669 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 C 0 0 -1.0896 -1.8216 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 2 6 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 7 11 2 0 9 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 25 29 1 0 29 30 1 0 29 31 1 0 29 32 1 0 M END > 307225 > 1 $$$$ SciTegic03261213292D 30 33 0 0 1 0 999 V2000 7.0573 -6.1837 0.0000 C 0 0 6.5772 -5.7308 0.0000 C 0 0 5.7664 -5.8835 0.0000 N 0 0 5.3826 -5.1612 0.0000 N 0 0 4.5636 -5.0576 0.0000 C 0 0 4.0641 -5.7145 0.0000 C 0 0 4.3194 -6.3232 0.0000 O 0 0 3.2451 -5.6110 0.0000 N 0 0 2.7448 -6.2669 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 C 0 0 -1.0896 -1.8216 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 5.9367 -4.5596 0.0000 C 0 0 5.8108 -3.9117 0.0000 C 0 0 6.6824 -4.9125 0.0000 C 0 0 7.2615 -4.5960 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 19 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 4 27 1 0 27 28 1 0 27 29 2 0 2 29 1 0 29 30 1 0 M END > 307227 > 1 $$$$ SciTegic03261213292D 31 35 0 0 1 0 999 V2000 -1.6533 -3.7907 0.0000 F 0 0 -1.0830 -4.1229 0.0000 C 0 0 -1.0855 -4.7829 0.0000 F 0 0 -1.6559 -4.4506 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8504 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 C 0 0 3.2399 -0.9838 0.0000 N 0 0 2.9237 -1.7458 0.0000 C 0 0 4.0586 -0.8784 0.0000 C 0 0 4.3126 -0.2692 0.0000 O 0 0 4.5597 -1.5343 0.0000 C 0 0 5.3773 -1.5066 0.0000 C 0 0 5.6494 -2.2854 0.0000 C 0 0 4.9928 -2.7849 0.0000 N 0 0 4.3149 -2.3148 0.0000 N 0 0 6.4398 -2.5231 0.0000 C 0 0 7.1199 -2.0733 0.0000 O 0 0 7.7590 -2.5950 0.0000 C 0 0 7.4603 -3.3640 0.0000 C 0 0 6.6366 -3.3176 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 22 26 1 0 24 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 27 31 2 0 M END > 307229 > 1 $$$$ SciTegic03261213292D 28 31 0 0 1 0 999 V2000 -1.6521 -3.7905 0.0000 F 0 0 -1.0820 -4.1225 0.0000 C 0 0 -1.0846 -4.7821 0.0000 F 0 0 -1.6545 -4.4501 0.0000 F 0 0 -0.3658 -3.7129 0.0000 C 0 0 -0.3678 -2.8911 0.0000 C 0 0 0.3528 -2.4684 0.0000 C 0 0 1.0655 -2.8876 0.0000 C 0 0 1.0675 -3.7094 0.0000 C 0 0 0.3569 -4.1322 0.0000 C 0 0 1.8498 -3.9581 0.0000 N 0 0 2.3293 -3.3054 0.0000 N 0 0 1.8466 -2.6351 0.0000 N 0 0 2.1038 -1.8511 0.0000 C 0 0 1.6035 -1.1991 0.0000 C 0 0 1.9197 -0.4375 0.0000 C 0 0 2.7373 -0.3305 0.0000 C 0 0 3.2388 -0.9849 0.0000 N 0 0 2.9227 -1.7466 0.0000 C 0 0 4.0571 -0.8795 0.0000 C 0 0 4.3111 -0.2707 0.0000 O 0 0 4.5580 -1.5352 0.0000 C 0 0 5.3762 -1.4298 0.0000 C 0 0 5.8771 -2.0853 0.0000 N 0 0 6.6943 -2.0576 0.0000 C 0 0 6.9663 -2.8360 0.0000 N 0 0 6.3100 -3.3354 0.0000 N 0 0 5.6324 -2.8654 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 24 28 1 0 M END > 307231 > 1 $$$$ SciTegic03261213292D 27 30 0 0 1 0 999 V2000 6.2832 -4.1124 0.0000 C 0 0 5.6517 -4.3040 0.0000 C 0 0 5.3812 -5.0834 0.0000 C 0 0 4.5636 -5.0576 0.0000 C 0 0 4.3171 -4.2776 0.0000 O 0 0 4.9939 -3.8059 0.0000 N 0 0 4.0641 -5.7145 0.0000 C 0 0 4.3194 -6.3232 0.0000 O 0 0 3.2451 -5.6110 0.0000 N 0 0 2.7448 -6.2669 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 C 0 0 -1.0896 -1.8216 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 2 6 2 0 4 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 20 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > 307233 > 1 $$$$ SciTegic03261213292D 31 34 0 0 1 0 999 V2000 4.3083 -4.4490 0.0000 C 0 0 4.5636 -5.0576 0.0000 C 0 0 5.3825 -5.1611 0.0000 C 0 0 5.8821 -4.5042 0.0000 N 0 0 5.6356 -3.7242 0.0000 N 0 0 6.3124 -3.2525 0.0000 C 0 0 6.3255 -2.5927 0.0000 C 0 0 6.9702 -3.7506 0.0000 C 0 0 6.6997 -4.5300 0.0000 C 0 0 7.0738 -5.0738 0.0000 C 0 0 4.0640 -5.7145 0.0000 C 0 0 4.3194 -6.3231 0.0000 O 0 0 3.2451 -5.6110 0.0000 N 0 0 2.7447 -6.2668 0.0000 C 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 C 0 0 -1.0896 -1.8217 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 2 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 24 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 M END > 307235 > 1 $$$$ SciTegic03261213292D 31 34 0 0 1 0 999 V2000 5.6380 -5.7697 0.0000 C 0 0 5.3825 -5.1611 0.0000 C 0 0 4.5636 -5.0576 0.0000 C 0 0 4.0640 -5.7145 0.0000 C 0 0 4.3194 -6.3231 0.0000 O 0 0 3.2451 -5.6110 0.0000 N 0 0 2.7447 -6.2668 0.0000 C 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 C 0 0 -1.0896 -1.8217 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 5.8821 -4.5042 0.0000 N 0 0 5.6356 -3.7242 0.0000 N 0 0 6.3124 -3.2525 0.0000 C 0 0 6.3255 -2.5927 0.0000 C 0 0 6.9702 -3.7506 0.0000 C 0 0 6.6997 -4.5300 0.0000 C 0 0 7.0738 -5.0738 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 6 11 1 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 17 21 1 0 21 22 1 0 21 23 1 0 21 24 1 0 2 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 25 30 1 0 30 31 1 0 M END > 307237 > 1 $$$$ SciTegic03261213292D 32 35 0 0 1 0 999 V2000 8.3759 -5.6303 0.0000 C 0 0 7.8958 -5.1774 0.0000 C 0 0 8.0011 -4.3591 0.0000 O 0 0 7.2554 -4.0062 0.0000 C 0 0 7.1293 -3.3583 0.0000 C 0 0 6.7011 -4.6078 0.0000 C 0 0 7.0851 -5.3301 0.0000 C 0 0 5.8822 -4.5042 0.0000 C 0 0 5.6269 -3.8956 0.0000 O 0 0 5.3826 -5.1612 0.0000 N 0 0 4.5636 -5.0576 0.0000 C 0 0 4.0641 -5.7145 0.0000 C 0 0 4.3194 -6.3232 0.0000 O 0 0 3.2451 -5.6110 0.0000 N 0 0 2.7448 -6.2669 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 C 0 0 -1.0896 -1.8216 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 2 7 2 0 6 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 25 29 1 0 29 30 1 0 29 31 1 0 29 32 1 0 M END > 307239 > 1 $$$$ SciTegic03261213292D 23 26 0 0 1 0 999 V2000 5.7553 -5.6272 0.0000 C 0 0 5.3812 -5.0834 0.0000 N 0 0 5.6517 -4.3040 0.0000 N 0 0 4.9939 -3.8059 0.0000 C 0 0 4.3170 -4.2776 0.0000 C 0 0 4.5636 -5.0576 0.0000 C 0 0 4.0641 -5.7145 0.0000 C 0 0 3.2451 -5.6110 0.0000 N 0 0 2.7448 -6.2669 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 2 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 21 22 1 0 22 23 2 0 14 23 1 0 17 23 1 0 M END > 307241 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 5.7551 -5.6270 0.0000 C 0 0 5.3810 -5.0833 0.0000 N 0 0 5.6514 -4.3040 0.0000 C 0 0 4.9937 -3.8059 0.0000 C 0 0 4.3169 -4.2776 0.0000 N 0 0 4.5635 -5.0575 0.0000 C 0 0 4.0639 -5.7144 0.0000 C 0 0 3.2450 -5.6109 0.0000 N 0 0 2.7448 -6.2667 0.0000 C 0 0 1.9265 -6.1615 0.0000 C 0 0 1.6086 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9271 -4.8496 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0847 -2.4817 0.0000 C 0 0 -1.0894 -1.8217 0.0000 F 0 0 -1.6539 -2.8155 0.0000 F 0 0 -1.6585 -2.1557 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 2 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 19 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > 307243 > 1 $$$$ SciTegic03261213292D 31 34 0 0 1 0 999 V2000 6.5350 -4.5842 0.0000 C 0 0 5.8802 -4.5022 0.0000 N 0 0 5.3822 -5.1598 0.0000 C 0 0 4.5635 -5.0575 0.0000 C 0 0 4.0640 -5.7145 0.0000 C 0 0 3.2451 -5.6109 0.0000 N 0 0 2.7447 -6.2668 0.0000 C 0 0 1.9265 -6.1616 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9271 -4.8496 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0847 -2.4817 0.0000 C 0 0 -1.0894 -1.8217 0.0000 F 0 0 -1.6540 -2.8155 0.0000 F 0 0 -1.6585 -2.1557 0.0000 F 0 0 4.2430 -4.2973 0.0000 C 0 0 3.5882 -4.2153 0.0000 O 0 0 4.7410 -3.6396 0.0000 N 0 0 4.4846 -3.0314 0.0000 C 0 0 5.5596 -3.7421 0.0000 C 0 0 5.9580 -3.2160 0.0000 O 0 0 5.6387 -5.7680 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 6 11 1 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 17 21 1 0 21 22 1 0 21 23 1 0 21 24 1 0 4 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 27 29 1 0 2 29 1 0 29 30 2 0 3 31 1 0 M END > 307245 > 1 $$$$ SciTegic03261213292D 32 36 0 0 1 0 999 V2000 -1.6532 -3.7907 0.0000 F 0 0 -1.0829 -4.1228 0.0000 C 0 0 -1.0855 -4.7828 0.0000 F 0 0 -1.6557 -4.4506 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 C 0 0 3.2399 -0.9839 0.0000 N 0 0 4.0586 -0.8784 0.0000 C 0 0 4.5596 -1.5344 0.0000 C 0 0 5.3780 -1.4302 0.0000 C 0 0 5.8775 -2.0867 0.0000 N 0 0 5.5586 -2.8475 0.0000 C 0 0 4.7403 -2.9518 0.0000 N 0 0 4.2408 -2.2953 0.0000 C 0 0 6.0583 -3.5044 0.0000 N 0 0 6.8769 -3.4015 0.0000 C 0 0 7.3754 -4.0588 0.0000 C 0 0 7.0553 -4.8192 0.0000 O 0 0 6.2368 -4.9222 0.0000 C 0 0 5.7383 -4.2649 0.0000 C 0 0 2.9236 -1.7459 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 23 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 26 31 1 0 18 32 1 0 14 32 1 0 M END > 307247 > 1 $$$$ SciTegic03261213292D 30 34 0 0 1 0 999 V2000 1.6664 -5.2332 0.0000 C 0 0 2.1063 -4.7397 0.0000 C 0 0 2.9159 -4.9076 0.0000 C 0 0 3.3556 -4.4140 0.0000 O 0 0 3.1755 -5.6924 0.0000 N 0 0 4.0004 -5.8853 0.0000 C 0 0 4.2407 -6.6779 0.0000 C 0 0 3.6866 -7.2676 0.0000 C 0 0 2.8834 -7.0795 0.0000 C 0 0 2.6339 -6.3019 0.0000 C 0 0 4.4085 -7.6642 0.0000 N 0 0 4.4505 -8.4799 0.0000 C 0 0 5.1682 -8.8700 0.0000 C 0 0 5.2144 -9.6923 0.0000 C 0 0 4.5055 -10.1390 0.0000 C 0 0 3.7703 -9.7507 0.0000 C 0 0 3.7416 -8.9266 0.0000 C 0 0 3.0106 -8.5450 0.0000 S 0 0 3.0533 -9.2047 0.0000 O 0 0 2.4324 -8.2246 0.0000 O 0 0 2.9777 -7.7142 0.0000 N 0 0 1.8464 -3.9548 0.0000 N 0 0 2.3327 -3.2938 0.0000 N 0 0 1.8513 -2.6405 0.0000 N 0 0 1.0676 -2.8908 0.0000 C 0 0 0.3549 -2.4681 0.0000 C 0 0 -0.3686 -2.8893 0.0000 C 0 0 -0.3695 -3.7129 0.0000 C 0 0 0.3532 -4.1355 0.0000 C 0 0 1.0668 -3.7144 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 10 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 17 18 1 0 18 19 2 0 18 20 2 0 18 21 1 0 8 21 1 0 2 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 22 30 1 0 25 30 1 0 M END > 309125 > 1 $$$$ SciTegic03261213292D 31 35 0 0 1 0 999 V2000 1.6665 -5.2333 0.0000 C 0 0 2.1063 -4.7397 0.0000 C 0 0 2.9159 -4.9076 0.0000 C 0 0 3.1757 -5.6925 0.0000 C 0 0 2.7359 -6.1861 0.0000 O 0 0 3.9851 -5.8603 0.0000 N 0 0 4.2715 -6.6575 0.0000 C 0 0 5.0864 -6.8051 0.0000 C 0 0 5.6086 -6.1870 0.0000 C 0 0 5.3295 -5.4107 0.0000 C 0 0 4.5283 -5.2523 0.0000 C 0 0 6.0856 -6.8585 0.0000 N 0 0 6.9007 -6.8065 0.0000 C 0 0 7.3706 -7.4746 0.0000 C 0 0 8.1928 -7.4260 0.0000 C 0 0 8.5551 -6.6705 0.0000 C 0 0 8.0849 -5.9848 0.0000 C 0 0 7.2629 -6.0509 0.0000 C 0 0 6.7998 -5.3687 0.0000 S 0 0 7.4601 -5.3353 0.0000 O 0 0 6.4151 -4.8312 0.0000 O 0 0 5.9708 -5.4315 0.0000 N 0 0 1.8464 -3.9547 0.0000 N 0 0 2.3327 -3.2939 0.0000 N 0 0 1.8514 -2.6405 0.0000 N 0 0 1.0676 -2.8908 0.0000 C 0 0 0.3550 -2.4682 0.0000 C 0 0 -0.3687 -2.8893 0.0000 C 0 0 -0.3695 -3.7129 0.0000 C 0 0 0.3532 -4.1354 0.0000 C 0 0 1.0668 -3.7144 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 6 11 1 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 18 19 1 0 19 20 2 0 19 21 2 0 19 22 1 0 9 22 1 0 2 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 23 31 1 0 26 31 1 0 M END > 309141 > 1 $$$$ SciTegic03261213292D 30 33 0 0 1 0 999 V2000 -0.5960 -5.8010 0.0000 C 0 0 -0.3857 -6.4289 0.0000 C 0 0 -0.8245 -6.9249 0.0000 C 0 0 -1.0347 -6.2970 0.0000 C 0 0 0.4258 -6.5943 0.0000 O 0 0 0.6889 -7.3796 0.0000 C 0 0 0.2502 -7.8756 0.0000 O 0 0 1.5004 -7.5452 0.0000 N 0 0 1.7515 -8.3180 0.0000 C 0 0 2.5531 -8.5015 0.0000 C 0 0 3.1254 -7.8716 0.0000 C 0 0 2.8660 -7.0912 0.0000 C 0 0 3.6751 -7.2664 0.0000 C 0 0 4.2324 -6.6530 0.0000 C 0 0 3.9881 -5.8561 0.0000 C 0 0 3.1797 -5.6967 0.0000 N 0 0 2.6225 -6.3101 0.0000 C 0 0 2.9193 -4.9102 0.0000 C 0 0 3.3598 -4.4159 0.0000 O 0 0 2.1083 -4.7421 0.0000 C 0 0 1.8481 -3.9559 0.0000 N 0 0 2.3353 -3.2938 0.0000 N 0 0 1.8529 -2.6393 0.0000 N 0 0 1.0679 -2.8901 0.0000 C 0 0 0.3540 -2.4668 0.0000 C 0 0 -0.3709 -2.8886 0.0000 C 0 0 -0.3717 -3.7135 0.0000 C 0 0 0.3523 -4.1369 0.0000 C 0 0 1.0670 -3.7151 0.0000 C 0 0 2.0727 -6.9153 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 16 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 12 30 1 0 8 30 1 0 M END > 309503 > 1 $$$$ SciTegic03261213292D 31 34 0 0 1 0 999 V2000 3.6507 -2.1064 0.0000 C 0 0 4.2964 -2.2427 0.0000 C 0 0 4.7371 -1.7515 0.0000 C 0 0 4.0915 -1.6153 0.0000 C 0 0 4.5529 -3.0271 0.0000 O 0 0 5.3605 -3.1976 0.0000 C 0 0 5.8012 -2.7064 0.0000 O 0 0 5.6173 -3.9818 0.0000 N 0 0 6.4112 -4.1419 0.0000 C 0 0 6.6846 -4.9144 0.0000 C 0 0 6.1266 -5.5530 0.0000 C 0 0 5.3244 -5.3857 0.0000 C 0 0 5.5905 -6.1665 0.0000 C 0 0 5.0472 -6.7884 0.0000 C 0 0 4.2303 -6.6378 0.0000 C 0 0 3.9799 -5.8558 0.0000 N 0 0 4.5232 -5.2340 0.0000 C 0 0 3.1716 -5.6882 0.0000 C 0 0 2.7327 -6.1809 0.0000 O 0 0 2.9123 -4.9047 0.0000 C 0 0 2.1042 -4.7371 0.0000 C 0 0 1.8447 -3.9536 0.0000 N 0 0 2.3302 -3.2939 0.0000 N 0 0 1.8496 -2.6417 0.0000 N 0 0 1.0673 -2.8916 0.0000 C 0 0 0.3559 -2.4697 0.0000 C 0 0 -0.3663 -2.8900 0.0000 C 0 0 -0.3672 -3.7121 0.0000 C 0 0 0.3542 -4.1340 0.0000 C 0 0 1.0665 -3.7136 0.0000 C 0 0 5.0593 -4.6205 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 16 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 22 30 1 0 25 30 1 0 12 31 1 0 8 31 1 0 M END > 309507 > 1 $$$$ SciTegic03261213292D 28 32 0 0 1 0 999 V2000 7.1652 -3.7072 0.0000 C 0 0 7.0379 -4.3543 0.0000 C 0 0 6.2479 -4.6270 0.0000 N 0 0 6.0926 -5.4304 0.0000 C 0 0 6.7140 -5.9763 0.0000 C 0 0 6.5294 -6.7674 0.0000 C 0 0 5.7688 -7.0524 0.0000 C 0 0 5.1474 -6.5066 0.0000 C 0 0 1 0 0 0 4.3178 -6.6104 0.0000 C 0 0 3.9758 -5.8534 0.0000 N 0 0 4.5898 -5.2919 0.0000 C 0 0 5.3092 -5.6956 0.0000 C 0 0 1 0 0 0 3.1698 -5.6862 0.0000 C 0 0 2.7311 -6.1785 0.0000 O 0 0 2.9105 -4.9034 0.0000 C 0 0 2.1032 -4.7359 0.0000 C 0 0 1.8440 -3.9530 0.0000 N 0 0 2.3290 -3.2938 0.0000 N 0 0 1.8489 -2.6422 0.0000 N 0 0 1.0672 -2.8919 0.0000 C 0 0 0.3564 -2.4704 0.0000 C 0 0 -0.3653 -2.8903 0.0000 C 0 0 -0.3662 -3.7118 0.0000 C 0 0 0.3546 -4.1333 0.0000 C 0 0 1.0664 -3.7134 0.0000 C 0 0 7.4681 -5.6988 0.0000 C 0 0 7.9609 -6.1368 0.0000 O 0 0 7.6594 -4.9001 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 7 1 1 8 9 1 0 9 10 1 0 10 11 1 0 12 11 1 1 4 12 1 0 8 12 1 0 10 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 5 26 1 0 26 27 2 0 26 28 1 0 2 28 1 0 M END > 310505 > 1 $$$$ SciTegic03261213292D 27 31 0 0 1 0 999 V2000 1.4040 -9.0998 0.0000 C 0 0 2.0321 -8.8990 0.0000 C 0 0 2.2122 -8.0828 0.0000 N 0 0 2.9925 -7.8362 0.0000 C 0 0 3.6061 -8.3908 0.0000 C 0 0 4.3708 -8.1165 0.0000 C 0 0 4.5665 -7.3281 0.0000 C 0 0 3.9528 -6.7736 0.0000 C 0 0 2 0 0 0 3.9606 -5.9375 0.0000 C 0 0 3.1693 -5.6848 0.0000 N 0 0 2.6821 -6.3592 0.0000 C 0 0 3.1658 -7.0275 0.0000 C 0 0 2 0 0 0 2.9106 -4.9033 0.0000 C 0 0 3.3491 -4.4110 0.0000 O 0 0 2.1031 -4.7358 0.0000 C 0 0 1.8440 -3.9530 0.0000 N 0 0 2.3290 -3.2938 0.0000 N 0 0 1.8488 -2.6422 0.0000 N 0 0 1.0672 -2.8919 0.0000 C 0 0 0.3564 -2.4703 0.0000 C 0 0 -0.3653 -2.8904 0.0000 C 0 0 -0.3661 -3.7118 0.0000 C 0 0 0.3546 -4.1333 0.0000 C 0 0 1.0663 -3.7133 0.0000 C 0 0 3.4172 -9.1717 0.0000 C 0 0 3.9089 -9.6109 0.0000 O 0 0 2.6457 -9.4535 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 7 1 1 8 9 1 0 9 10 1 0 10 11 1 0 12 11 1 1 4 12 1 0 8 12 1 0 10 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 5 25 1 0 25 26 2 0 25 27 1 0 2 27 1 0 M END > 310535 > 1 $$$$ SciTegic03261213292D 29 32 0 0 1 0 999 V2000 3.7989 -7.1303 0.0000 C 0 0 4.2377 -6.6378 0.0000 C 0 0 2 0 0 0 5.0455 -6.8054 0.0000 C 0 0 5.3047 -7.5883 0.0000 N 0 0 4.7434 -8.2252 0.0000 N 0 0 4.9862 -9.1118 0.0000 C 0 0 4.4239 -9.4121 0.0000 C 0 0 4.3835 -10.2394 0.0000 C 0 0 5.0656 -10.7795 0.0000 C 0 0 5.8951 -10.5656 0.0000 C 0 0 6.2167 -9.8073 0.0000 C 0 0 5.8065 -9.2833 0.0000 C 0 0 6.3841 -8.5682 0.0000 C 0 0 6.1250 -7.7598 0.0000 C 0 0 6.5666 -7.2698 0.0000 O 0 0 3.9785 -5.8547 0.0000 N 0 0 3.1707 -5.6871 0.0000 C 0 0 2.7319 -6.1796 0.0000 O 0 0 2.9114 -4.9040 0.0000 C 0 0 2.1036 -4.7364 0.0000 C 0 0 1.8443 -3.9533 0.0000 N 0 0 2.3296 -3.2938 0.0000 N 0 0 1.8492 -2.6420 0.0000 N 0 0 1.0672 -2.8917 0.0000 C 0 0 0.3562 -2.4700 0.0000 C 0 0 -0.3658 -2.8902 0.0000 C 0 0 -0.3667 -3.7120 0.0000 C 0 0 0.3545 -4.1336 0.0000 C 0 0 1.0664 -3.7135 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 6 12 1 0 12 13 2 0 13 14 1 0 4 14 1 0 14 15 2 0 2 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 M END > 311789 > 1 $$$$ SciTegic03261213292D 31 35 0 0 1 0 999 V2000 2.7331 -6.1816 0.0000 O 0 0 3.1722 -5.6888 0.0000 C 0 0 2.9127 -4.9051 0.0000 C 0 0 2.1044 -4.7374 0.0000 C 0 0 1.8449 -3.9537 0.0000 N 0 0 2.3305 -3.2938 0.0000 N 0 0 1.8498 -2.6416 0.0000 N 0 0 1.0674 -2.8914 0.0000 C 0 0 0.3558 -2.4695 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3675 -3.7122 0.0000 C 0 0 0.3541 -4.1342 0.0000 C 0 0 1.0665 -3.7138 0.0000 C 0 0 3.9804 -5.8563 0.0000 N 0 0 4.2409 -6.6393 0.0000 C 0 0 5.0490 -6.8051 0.0000 C 0 0 5.5968 -6.1883 0.0000 C 0 0 5.3364 -5.4053 0.0000 C 0 0 4.5282 -5.2394 0.0000 C 0 0 6.4061 -6.3512 0.0000 C 0 0 6.9581 -5.7285 0.0000 N 0 0 7.7658 -5.8888 0.0000 C 0 0 8.3083 -5.2693 0.0000 C 0 0 9.1160 -5.4296 0.0000 C 0 0 9.3812 -6.2093 0.0000 C 0 0 8.8387 -6.8288 0.0000 C 0 0 8.0310 -6.6685 0.0000 C 0 0 7.4884 -7.2880 0.0000 S 0 0 8.1391 -7.3989 0.0000 O 0 0 7.0433 -7.7753 0.0000 O 0 0 6.6712 -7.1309 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 27 28 1 0 28 29 2 0 28 30 2 0 28 31 1 0 20 31 1 0 M END > 317617 > 1 $$$$ SciTegic03261213292D 30 34 0 0 1 0 999 V2000 3.3519 -4.4124 0.0000 O 0 0 2.9128 -4.9051 0.0000 C 0 0 2.1045 -4.7375 0.0000 C 0 0 1.8449 -3.9537 0.0000 N 0 0 2.3305 -3.2938 0.0000 N 0 0 1.8499 -2.6415 0.0000 N 0 0 1.0674 -2.8914 0.0000 C 0 0 0.3558 -2.4694 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3675 -3.7123 0.0000 C 0 0 0.3541 -4.1342 0.0000 C 0 0 1.0665 -3.7138 0.0000 C 0 0 3.1722 -5.6889 0.0000 N 0 0 3.9798 -5.8576 0.0000 C 0 0 4.2375 -6.6414 0.0000 C 0 0 3.6877 -7.2564 0.0000 C 0 0 2.8800 -7.0877 0.0000 C 0 0 2.6223 -6.3039 0.0000 C 0 0 3.9426 -8.0416 0.0000 C 0 0 3.3875 -8.6616 0.0000 N 0 0 3.6395 -9.4455 0.0000 C 0 0 3.0865 -10.0557 0.0000 C 0 0 3.3385 -10.8396 0.0000 C 0 0 4.1436 -11.0134 0.0000 C 0 0 4.6966 -10.4033 0.0000 C 0 0 4.4445 -9.6193 0.0000 C 0 0 4.9976 -9.0092 0.0000 S 0 0 5.1825 -9.6428 0.0000 O 0 0 5.4306 -8.5109 0.0000 O 0 0 4.7476 -8.2154 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 26 27 1 0 27 28 2 0 27 29 2 0 27 30 1 0 19 30 1 0 M END > 317639 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 2.7369 -6.1891 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2447 -6.6463 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 5.6004 -6.1949 0.0000 O 0 0 5.3397 -5.4122 0.0000 C 0 0 5.8864 -4.7937 0.0000 C 0 0 5.6245 -4.0108 0.0000 N 0 0 6.1060 -3.3497 0.0000 C 0 0 5.6140 -2.6875 0.0000 C 0 0 4.8321 -2.9508 0.0000 N 0 0 4.8410 -3.7758 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 20 24 1 0 18 25 1 0 14 25 1 0 M END > 319741 > 1 $$$$ SciTegic03261213292D 32 36 0 0 0 0 999 V2000 3.6539 -11.4085 0.0000 C 0 0 3.7922 -10.7631 0.0000 C 0 0 3.2512 -10.1599 0.0000 C 0 0 3.6550 -9.4446 0.0000 C 0 0 3.3865 -8.6622 0.0000 N 0 0 3.9451 -8.0403 0.0000 C 0 0 4.7503 -8.2067 0.0000 C 0 0 5.0167 -8.9989 0.0000 C 0 0 4.4602 -9.6109 0.0000 N 0 0 4.5475 -10.4277 0.0000 N 0 0 5.8239 -9.1706 0.0000 C 0 0 6.2660 -8.6805 0.0000 F 0 0 6.0276 -9.7984 0.0000 F 0 0 6.4694 -9.3082 0.0000 F 0 0 3.6873 -7.2562 0.0000 C 0 0 4.2371 -6.6411 0.0000 C 0 0 3.9795 -5.8573 0.0000 C 0 0 3.1719 -5.6885 0.0000 N 0 0 2.6221 -6.3036 0.0000 C 0 0 2.8798 -7.0874 0.0000 C 0 0 2.9125 -4.9050 0.0000 C 0 0 3.3517 -4.4122 0.0000 O 0 0 2.1043 -4.7373 0.0000 C 0 0 1.8449 -3.9537 0.0000 N 0 0 2.3304 -3.2939 0.0000 N 0 0 1.8497 -2.6415 0.0000 N 0 0 1.0674 -2.8914 0.0000 C 0 0 0.3558 -2.4695 0.0000 C 0 0 -0.3666 -2.8900 0.0000 C 0 0 -0.3674 -3.7122 0.0000 C 0 0 0.3541 -4.1341 0.0000 C 0 0 1.0665 -3.7137 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 4 9 1 0 9 10 1 0 2 10 2 0 8 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 6 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 15 20 1 0 18 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 24 32 1 0 27 32 1 0 M END > 326569 > 1 $$$$ SciTegic03261213292D 28 31 0 0 1 0 999 V2000 4.4685 -1.3205 0.0000 C 0 0 4.7944 -1.8924 0.0000 C 0 0 1 0 0 0 5.6177 -1.8968 0.0000 C 0 0 6.0335 -1.1864 0.0000 N 0 0 5.6180 -0.4482 0.0000 N 0 0 6.0392 0.3668 0.0000 C 0 0 5.5530 0.7768 0.0000 C 0 0 5.6854 1.5927 0.0000 C 0 0 6.4634 1.9782 0.0000 C 0 0 7.2287 1.5969 0.0000 C 0 0 7.3850 0.7899 0.0000 C 0 0 6.8756 0.3636 0.0000 C 0 0 7.2908 -0.4544 0.0000 C 0 0 6.8699 -1.1895 0.0000 C 0 0 7.1989 -1.7597 0.0000 O 0 0 4.3786 -2.6029 0.0000 N 0 0 3.5553 -2.5985 0.0000 C 0 0 3.2293 -2.0266 0.0000 O 0 0 3.1394 -3.3091 0.0000 C 0 0 2.3162 -3.3047 0.0000 N 0 0 1.8490 -3.9569 0.0000 N 0 0 1.0683 -3.7087 0.0000 C 0 0 0.3593 -4.1303 0.0000 C 0 0 -0.3619 -3.7120 0.0000 C 0 0 -0.3637 -2.8919 0.0000 C 0 0 0.3554 -2.4702 0.0000 C 0 0 1.0664 -2.8886 0.0000 C 0 0 1.8459 -2.6368 0.0000 N 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 6 12 1 0 12 13 2 0 13 14 1 0 4 14 1 0 14 15 2 0 2 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 2 0 20 28 1 0 M END > 328521 > 1 $$$$ SciTegic03261213292D 28 31 0 0 1 0 999 V2000 3.0420 -7.1181 0.0000 C 0 0 3.6878 -7.2529 0.0000 C 0 0 4.2378 -6.6380 0.0000 C 0 0 2 0 0 0 5.0456 -6.8055 0.0000 C 0 0 5.3045 -7.5874 0.0000 N 0 0 4.8232 -8.2586 0.0000 C 0 0 4.1635 -8.2630 0.0000 O 0 0 5.3038 -8.9104 0.0000 O 0 0 6.0857 -8.6602 0.0000 C 0 0 6.7970 -9.0815 0.0000 C 0 0 7.5188 -8.6610 0.0000 C 0 0 7.5193 -7.8392 0.0000 C 0 0 6.7979 -7.4179 0.0000 N 0 0 6.0862 -7.8384 0.0000 C 0 0 3.9786 -5.8548 0.0000 N 0 0 3.1707 -5.6873 0.0000 C 0 0 2.7320 -6.1798 0.0000 O 0 0 2.9115 -4.9041 0.0000 C 0 0 2.1037 -4.7364 0.0000 C 0 0 1.8444 -3.9533 0.0000 N 0 0 2.3296 -3.2939 0.0000 N 0 0 1.8493 -2.6419 0.0000 N 0 0 1.0673 -2.8917 0.0000 C 0 0 0.3562 -2.4700 0.0000 C 0 0 -0.3658 -2.8902 0.0000 C 0 0 -0.3668 -3.7120 0.0000 C 0 0 0.3544 -4.1337 0.0000 C 0 0 1.0664 -3.7135 0.0000 C 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 5 14 1 0 9 14 1 0 3 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 M END > 328529 > 1 $$$$ SciTegic03261213292D 27 30 0 0 1 0 999 V2000 1.6689 -5.2383 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0520 -6.8146 0.0000 N 0 0 5.6492 -6.2557 0.0000 N 0 0 6.3667 -6.6630 0.0000 N 0 0 6.2011 -7.4711 0.0000 N 0 0 5.3812 -7.5633 0.0000 C 0 0 5.0520 -8.1354 0.0000 O 0 0 6.7578 -8.0804 0.0000 C 0 0 7.5723 -8.0429 0.0000 C 0 0 7.8536 -8.8185 0.0000 C 0 0 7.2028 -9.3256 0.0000 C 0 0 6.5195 -8.8635 0.0000 S 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 8 12 1 0 12 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 14 18 1 0 2 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 M END > 328973 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 6.4871 -2.1593 0.0000 C 0 0 5.8869 -2.4333 0.0000 O 0 0 5.8079 -3.2544 0.0000 C 0 0 5.0574 -3.5971 0.0000 C 0 0 4.9784 -4.4182 0.0000 N 0 0 4.2291 -4.7603 0.0000 C 0 0 4.0636 -5.5680 0.0000 N 0 0 3.2442 -5.6603 0.0000 N 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 3.5120 -4.3532 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 9 20 1 0 6 20 1 0 M END > 331523 > 1 $$$$ SciTegic03261213292D 32 35 0 0 1 0 999 V2000 4.4846 -1.3116 0.0000 C 0 0 4.8120 -1.8861 0.0000 C 0 0 2 0 0 0 5.6390 -1.8905 0.0000 C 0 0 6.0567 -1.1768 0.0000 N 0 0 5.6428 -0.4532 0.0000 C 0 0 6.0623 0.2572 0.0000 C 0 0 6.8958 0.2441 0.0000 C 0 0 7.2338 0.8124 0.0000 O 0 0 7.3012 -0.4744 0.0000 C 0 0 8.1261 -0.4824 0.0000 C 0 0 8.5315 -1.2010 0.0000 C 0 0 9.1926 -1.2074 0.0000 C 0 0 8.1120 -1.9113 0.0000 C 0 0 7.2870 -1.9033 0.0000 C 0 0 6.8817 -1.1848 0.0000 C 0 0 4.8159 -0.4452 0.0000 C 0 0 4.4794 -1.0144 0.0000 F 0 0 4.4911 0.1307 0.0000 F 0 0 4.1547 -0.4386 0.0000 F 0 0 4.3942 -2.5999 0.0000 N 0 0 3.5673 -2.5955 0.0000 C 0 0 3.2398 -2.0209 0.0000 O 0 0 3.1495 -3.3092 0.0000 C 0 0 2.3225 -3.3047 0.0000 N 0 0 1.8533 -3.9598 0.0000 N 0 0 1.0691 -3.7106 0.0000 C 0 0 0.3568 -4.1341 0.0000 C 0 0 -0.3675 -3.7139 0.0000 C 0 0 -0.3695 -2.8901 0.0000 C 0 0 0.3529 -2.4664 0.0000 C 0 0 1.0671 -2.8867 0.0000 C 0 0 1.8502 -2.6337 0.0000 N 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 4 15 1 0 9 15 1 0 5 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 2 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 26 31 1 0 31 32 2 0 24 32 1 0 M END > 334125 > 1 $$$$ SciTegic03261213292D 24 26 0 0 1 0 999 V2000 1.6689 -5.2382 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3116 -7.5980 0.0000 N 0 0 6.1192 -7.7665 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 6.0338 -9.7922 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 9 15 1 0 2 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 376399 > 1 $$$$ SciTegic03261213292D 27 30 0 0 1 0 999 V2000 1.6667 -5.2337 0.0000 C 0 0 2.1066 -4.7400 0.0000 C 0 0 2.9164 -4.9080 0.0000 C 0 0 3.1762 -5.6930 0.0000 C 0 0 2.7363 -6.1868 0.0000 O 0 0 3.9860 -5.8610 0.0000 N 0 0 4.2459 -6.6461 0.0000 C 0 0 3.8060 -7.1398 0.0000 C 0 0 5.0556 -6.8141 0.0000 C 0 0 5.3161 -7.5969 0.0000 C 0 0 6.1337 -7.7597 0.0000 C 0 0 6.6813 -7.1426 0.0000 C 0 0 7.4894 -7.3085 0.0000 O 0 0 8.0370 -6.6914 0.0000 C 0 0 7.7765 -5.9086 0.0000 C 0 0 6.9683 -5.7427 0.0000 C 0 0 6.4208 -6.3598 0.0000 C 0 0 5.6126 -6.1939 0.0000 C 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3330 -3.2939 0.0000 N 0 0 1.8515 -2.6403 0.0000 N 0 0 1.0677 -2.8906 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3530 -4.1357 0.0000 C 0 0 1.0669 -3.7144 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 17 18 2 0 9 18 1 0 2 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 M END > 376421 > 1 $$$$ SciTegic03261213292D 26 28 0 0 1 0 999 V2000 1.6689 -5.2382 0.0000 C 0 0 2.1077 -4.7453 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.1757 -5.6961 0.0000 C 0 0 2.7368 -6.1890 0.0000 O 0 0 3.9839 -5.8635 0.0000 N 0 0 4.2436 -6.6470 0.0000 C 0 0 5.0518 -6.8144 0.0000 C 0 0 5.3114 -7.5978 0.0000 S 0 0 4.8725 -8.0907 0.0000 O 0 0 4.6652 -7.4644 0.0000 O 0 0 6.1197 -7.7652 0.0000 N 0 0 6.3787 -8.5485 0.0000 C 0 0 7.1866 -8.7157 0.0000 C 0 0 7.7352 -8.0998 0.0000 C 0 0 7.4762 -7.3166 0.0000 C 0 0 6.6684 -7.1493 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 2 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 377051 > 1 $$$$ SciTegic03261213292D 29 32 0 0 1 0 999 V2000 2.1844 -9.6154 0.0000 C 0 0 2.8423 -9.5631 0.0000 O 0 0 3.1975 -8.8179 0.0000 C 0 0 4.0198 -8.7513 0.0000 C 0 0 4.3732 -8.0059 0.0000 C 0 0 3.9016 -7.3278 0.0000 C 0 0 4.3134 -6.6124 0.0000 C 0 0 5.1331 -6.5202 0.0000 C 0 0 5.2988 -5.7120 0.0000 C 0 0 4.5814 -5.3048 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.0821 -7.3937 0.0000 C 0 0 2.6124 -6.7148 0.0000 O 0 0 1.9546 -6.7683 0.0000 C 0 0 2.7286 -8.1391 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 7 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 6 26 1 0 26 27 1 0 27 28 1 0 26 29 2 0 3 29 1 0 M END > 378791 > 1 $$$$ SciTegic03261213292D 29 32 0 0 1 0 999 V2000 2.1844 -9.6154 0.0000 C 0 0 2.8423 -9.5631 0.0000 O 0 0 3.1975 -8.8179 0.0000 C 0 0 2.7286 -8.1391 0.0000 C 0 0 3.0821 -7.3937 0.0000 C 0 0 3.9016 -7.3278 0.0000 C 0 0 4.3732 -8.0059 0.0000 C 0 0 4.0198 -8.7513 0.0000 C 0 0 4.4903 -9.4295 0.0000 O 0 0 5.1480 -9.3753 0.0000 C 0 0 4.3134 -6.6124 0.0000 C 0 0 5.1331 -6.5202 0.0000 C 0 0 5.2988 -5.7120 0.0000 C 0 0 4.5814 -5.3048 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 6 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 11 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 M END > 378819 > 1 $$$$ SciTegic03261213292D 28 31 0 0 1 0 999 V2000 1.6689 -5.2382 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 3.1757 -5.6961 0.0000 C 0 0 2.7369 -6.1890 0.0000 O 0 0 3.9840 -5.8635 0.0000 N 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0519 -6.8145 0.0000 C 0 0 5.3812 -7.5632 0.0000 C 0 0 6.2010 -7.4710 0.0000 C 0 0 6.3666 -6.6629 0.0000 C 0 0 5.6492 -6.2556 0.0000 O 0 0 4.5328 -5.2471 0.0000 C 0 0 4.2747 -4.4636 0.0000 C 0 0 4.8241 -3.8482 0.0000 C 0 0 5.6318 -4.0163 0.0000 N 0 0 6.0713 -3.5240 0.0000 C 0 0 5.8900 -4.7999 0.0000 C 0 0 5.3406 -5.4152 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 8 12 1 0 6 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 13 19 1 0 2 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 M END > 378931 > 1 $$$$ SciTegic03261213292D 21 23 0 0 1 0 999 V2000 1.6685 -5.2373 0.0000 C 0 0 2.1073 -4.7447 0.0000 C 0 0 2.9152 -4.9120 0.0000 C 0 0 3.3538 -4.4193 0.0000 O 0 0 3.1747 -5.6952 0.0000 N 0 0 3.9826 -5.8625 0.0000 C 0 0 4.2422 -6.6456 0.0000 C 0 0 3.7563 -7.3032 0.0000 N 0 0 4.2435 -7.9685 0.0000 C 0 0 5.0268 -7.7107 0.0000 C 0 0 5.0236 -6.8860 0.0000 N 0 0 5.5535 -6.4931 0.0000 C 0 0 1.8481 -3.9629 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8902 0.0000 C 0 0 0.3551 -2.4691 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7118 0.0000 C 0 0 0.3547 -4.1329 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 7 11 1 0 11 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 380567 > 1 $$$$ SciTegic03261213292D 22 24 0 0 1 0 999 V2000 3.3537 -4.4192 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1746 -5.6950 0.0000 C 0 0 2.7360 -6.1876 0.0000 O 0 0 3.9824 -5.8623 0.0000 N 0 0 4.2420 -6.6454 0.0000 C 0 0 5.0498 -6.8128 0.0000 C 0 0 5.6468 -6.2541 0.0000 N 0 0 6.3638 -6.6612 0.0000 C 0 0 6.1983 -7.4689 0.0000 C 0 0 5.3789 -7.5611 0.0000 N 0 0 5.0499 -8.1328 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 17 21 1 0 21 22 1 0 M END > 380625 > 1 $$$$ SciTegic03261213292D 22 25 0 0 1 0 999 V2000 1.6648 -5.2290 0.0000 C 0 0 2.1036 -4.7365 0.0000 C 0 0 2.9115 -4.9040 0.0000 C 0 0 3.3503 -4.4115 0.0000 O 0 0 3.1708 -5.6872 0.0000 N 0 0 3.9764 -5.8498 0.0000 C 0 0 4.2462 -6.6404 0.0000 C 0 0 3.6929 -7.2546 0.0000 N 0 0 3.7839 -8.0705 0.0000 C 0 0 3.0305 -8.4091 0.0000 N 0 0 2.4870 -7.8087 0.0000 N 0 0 2.8873 -7.0920 0.0000 C 0 0 2.6155 -6.3113 0.0000 C 0 0 1.8444 -3.9533 0.0000 N 0 0 2.3296 -3.2939 0.0000 N 0 0 1.8493 -2.6420 0.0000 N 0 0 1.0672 -2.8917 0.0000 C 0 0 0.3562 -2.4700 0.0000 C 0 0 -0.3659 -2.8902 0.0000 C 0 0 -0.3667 -3.7120 0.0000 C 0 0 0.3544 -4.1337 0.0000 C 0 0 1.0664 -3.7135 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 8 12 1 0 12 13 1 0 5 13 1 0 2 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 381127 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 1.6649 -5.2290 0.0000 C 0 0 2.1036 -4.7365 0.0000 C 0 0 2.9115 -4.9040 0.0000 C 0 0 3.3502 -4.4116 0.0000 O 0 0 3.1707 -5.6873 0.0000 N 0 0 3.9786 -5.8548 0.0000 C 0 0 4.2378 -6.6379 0.0000 C 0 0 5.0457 -6.8055 0.0000 S 0 0 5.3045 -7.5873 0.0000 C 0 0 4.8232 -8.2586 0.0000 C 0 0 5.3038 -8.9103 0.0000 N 0 0 6.0858 -8.6601 0.0000 C 0 0 6.7970 -9.0814 0.0000 C 0 0 7.5189 -8.6609 0.0000 C 0 0 7.5193 -7.8391 0.0000 C 0 0 6.7979 -7.4178 0.0000 C 0 0 6.0862 -7.8383 0.0000 C 0 0 1.8444 -3.9533 0.0000 N 0 0 2.3296 -3.2938 0.0000 N 0 0 1.8493 -2.6420 0.0000 N 0 0 1.0673 -2.8917 0.0000 C 0 0 0.3562 -2.4700 0.0000 C 0 0 -0.3659 -2.8902 0.0000 C 0 0 -0.3667 -3.7120 0.0000 C 0 0 0.3544 -4.1337 0.0000 C 0 0 1.0664 -3.7135 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 2 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 381967 > 1 $$$$ SciTegic03261213292D 33 37 0 0 0 0 999 V2000 3.9826 -10.3651 0.0000 F 0 0 4.2653 -9.7688 0.0000 C 0 0 3.7966 -9.0899 0.0000 C 0 0 4.1501 -8.3445 0.0000 C 0 0 4.9695 -8.2786 0.0000 C 0 0 5.4411 -8.9567 0.0000 C 0 0 5.0877 -9.7021 0.0000 C 0 0 5.3811 -7.5633 0.0000 C 0 0 6.2010 -7.4711 0.0000 C 0 0 6.3666 -6.6629 0.0000 C 0 0 5.6492 -6.2556 0.0000 N 0 0 5.0520 -6.8146 0.0000 N 0 0 4.2437 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 6.7577 -8.0804 0.0000 C 0 0 6.5685 -8.8806 0.0000 C 0 0 7.1693 -9.4460 0.0000 C 0 0 7.9594 -9.2085 0.0000 N 0 0 8.1487 -8.4056 0.0000 C 0 0 7.5480 -7.8401 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 8 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 9 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 28 33 1 0 M END > 383613 > 1 $$$$ SciTegic03261213292D 32 36 0 0 1 0 999 V2000 8.3402 -8.6965 0.0000 C 0 0 8.6341 -8.1058 0.0000 O 0 0 8.1786 -7.4179 0.0000 C 0 0 8.5401 -6.6639 0.0000 C 0 0 8.0709 -5.9796 0.0000 C 0 0 7.2506 -6.0457 0.0000 C 0 0 6.7883 -5.3647 0.0000 C 0 0 7.0749 -4.7704 0.0000 O 0 0 5.9609 -5.4274 0.0000 C 0 0 5.5994 -6.1814 0.0000 C 0 0 5.0783 -6.7982 0.0000 C 0 0 4.2649 -6.6510 0.0000 C 0 0 3.9791 -5.8552 0.0000 N 0 0 4.5213 -5.2485 0.0000 C 0 0 5.3209 -5.4065 0.0000 C 0 0 3.1713 -5.6878 0.0000 C 0 0 2.7323 -6.1805 0.0000 O 0 0 2.9119 -4.9045 0.0000 C 0 0 3.3509 -4.4118 0.0000 C 0 0 2.1039 -4.7368 0.0000 C 0 0 1.8446 -3.9535 0.0000 N 0 0 2.3299 -3.2939 0.0000 N 0 0 1.8495 -2.6418 0.0000 N 0 0 1.0674 -2.8916 0.0000 C 0 0 0.3560 -2.4698 0.0000 C 0 0 -0.3662 -2.8901 0.0000 C 0 0 -0.3670 -3.7121 0.0000 C 0 0 0.3543 -4.1338 0.0000 C 0 0 1.0665 -3.7136 0.0000 C 0 0 6.0755 -6.8516 0.0000 O 0 0 6.8891 -6.7997 0.0000 C 0 0 7.3581 -7.4666 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 10 30 1 0 30 31 1 0 6 31 1 0 31 32 2 0 3 32 1 0 M END > 387219 > 1 $$$$ SciTegic03261213292D 30 33 0 0 1 0 999 V2000 6.8457 -5.8695 0.0000 C 0 0 6.4077 -6.3631 0.0000 C 0 0 6.6683 -7.1457 0.0000 N 0 0 6.1207 -7.7628 0.0000 C 0 0 6.3292 -8.3891 0.0000 O 0 0 5.3126 -7.5971 0.0000 C 0 0 5.0519 -6.8145 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 3.9840 -5.8635 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3549 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 4.5328 -5.2471 0.0000 C 0 0 4.2747 -4.4636 0.0000 C 0 0 4.8241 -3.8482 0.0000 C 0 0 5.6318 -4.0163 0.0000 C 0 0 6.0713 -3.5240 0.0000 F 0 0 5.8900 -4.7999 0.0000 C 0 0 5.3406 -5.4152 0.0000 C 0 0 5.5995 -6.1974 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 9 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 23 29 1 0 7 30 2 0 2 30 1 0 M END > 393741 > 1 $$$$ SciTegic03261213292D 30 33 0 0 1 0 999 V2000 6.8457 -5.8695 0.0000 C 0 0 6.4077 -6.3631 0.0000 C 0 0 6.6683 -7.1457 0.0000 N 0 0 6.1207 -7.7628 0.0000 C 0 0 6.3292 -8.3891 0.0000 O 0 0 5.3126 -7.5971 0.0000 C 0 0 5.0519 -6.8145 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 3.9840 -5.8635 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3549 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 4.5328 -5.2471 0.0000 C 0 0 4.2747 -4.4636 0.0000 C 0 0 4.8241 -3.8482 0.0000 C 0 0 5.6318 -4.0163 0.0000 C 0 0 6.0713 -3.5240 0.0000 Cl 0 0 5.8900 -4.7999 0.0000 C 0 0 5.3406 -5.4152 0.0000 C 0 0 5.5995 -6.1974 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 9 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 23 29 1 0 7 30 2 0 2 30 1 0 M END > 393819 > 1 $$$$ SciTegic03261213292D 23 26 0 0 0 0 999 V2000 5.5262 -2.8296 0.0000 C 0 0 4.9523 -3.1570 0.0000 C 0 0 4.9475 -3.9819 0.0000 C 0 0 5.6137 -4.4726 0.0000 C 0 0 6.2436 -4.2728 0.0000 C 0 0 5.3573 -5.2423 0.0000 N 0 0 4.5349 -5.2458 0.0000 N 0 0 3.9874 -5.8672 0.0000 C 0 0 4.1938 -6.4950 0.0000 O 0 0 3.1696 -5.6898 0.0000 C 0 0 2.9150 -4.9069 0.0000 C 0 0 2.1058 -4.7390 0.0000 C 0 0 1.8460 -3.9544 0.0000 N 0 0 2.3322 -3.2938 0.0000 N 0 0 1.8509 -2.6408 0.0000 N 0 0 1.0676 -2.8909 0.0000 C 0 0 0.3552 -2.4685 0.0000 C 0 0 -0.3681 -2.8895 0.0000 C 0 0 -0.3690 -3.7127 0.0000 C 0 0 0.3534 -4.1352 0.0000 C 0 0 1.0668 -3.7142 0.0000 C 0 0 3.4720 -4.2824 0.0000 N 0 0 4.2803 -4.4629 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 11 22 2 0 22 23 1 0 3 23 2 0 7 23 1 0 M END > 395747 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 2.7369 -6.1891 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2448 -6.6464 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 6.4094 -6.3591 0.0000 C 0 0 6.6190 -6.9848 0.0000 O 0 0 6.9564 -5.7408 0.0000 C 0 0 7.7651 -5.9036 0.0000 C 0 0 8.3106 -5.2847 0.0000 C 0 0 8.0472 -4.5028 0.0000 C 0 0 7.2385 -4.3400 0.0000 N 0 0 6.6931 -4.9589 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 M END > 406397 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 1.6689 -5.2383 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9834 -5.8647 0.0000 C 0 0 4.2414 -6.6484 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 2.8841 -7.0952 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 3.9480 -8.0481 0.0000 C 0 0 4.5940 -8.1841 0.0000 O 0 0 3.3972 -8.6629 0.0000 C 0 0 3.5771 -9.4608 0.0000 N 0 0 2.8628 -9.8736 0.0000 C 0 0 2.2495 -9.3218 0.0000 C 0 0 2.5848 -8.5680 0.0000 S 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 10 1 0 8 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 13 17 1 0 2 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 406455 > 1 $$$$ SciTegic03261213292D 26 30 0 0 1 0 999 V2000 3.3538 -4.4193 0.0000 O 0 0 2.9151 -4.9120 0.0000 C 0 0 2.1073 -4.7447 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8485 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4691 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1329 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 3.1748 -5.6951 0.0000 N 0 0 2.6888 -6.3527 0.0000 C 0 0 3.1761 -7.0180 0.0000 C 0 0 3.9593 -6.7602 0.0000 C 0 0 3.9562 -5.9356 0.0000 C 0 0 4.6188 -5.4442 0.0000 C 0 0 4.6657 -4.6444 0.0000 N 0 0 5.4601 -4.4375 0.0000 C 0 0 5.8358 -3.7008 0.0000 C 0 0 6.6707 -3.6700 0.0000 C 0 0 7.1107 -4.3642 0.0000 C 0 0 6.7265 -5.1061 0.0000 C 0 0 5.9002 -5.1316 0.0000 C 0 0 5.3740 -5.7617 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 13 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 25 26 1 0 18 26 1 0 M END > 406583 > 1 $$$$ SciTegic03261213292D 27 31 0 0 1 0 999 V2000 3.3549 -4.4198 0.0000 O 0 0 2.9160 -4.9126 0.0000 C 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 2.6259 -6.3113 0.0000 C 0 0 2.8839 -7.0949 0.0000 C 0 0 3.6915 -7.2634 0.0000 C 0 0 4.2412 -6.6482 0.0000 C 0 0 3.9832 -5.8646 0.0000 C 0 0 4.5332 -5.2491 0.0000 C 0 0 4.3532 -4.4652 0.0000 N 0 0 5.0577 -4.0434 0.0000 C 0 0 5.2113 -3.2306 0.0000 C 0 0 6.0043 -2.9664 0.0000 C 0 0 6.6219 -3.5092 0.0000 C 0 0 6.4615 -4.3295 0.0000 C 0 0 5.6752 -4.5861 0.0000 C 0 0 5.3472 -5.3390 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 26 27 1 0 19 27 1 0 M END > 406647 > 1 $$$$ SciTegic03261213292D 25 29 0 0 1 0 999 V2000 1.6650 -5.2291 0.0000 C 0 0 2.1037 -4.7365 0.0000 C 0 0 2.9116 -4.9041 0.0000 C 0 0 3.3504 -4.4116 0.0000 O 0 0 3.1710 -5.6873 0.0000 N 0 0 3.9765 -5.8499 0.0000 C 0 0 4.2463 -6.6405 0.0000 C 0 0 3.6930 -7.2548 0.0000 N 0 0 2.8874 -7.0922 0.0000 C 0 0 2.6156 -6.3113 0.0000 C 0 0 2.4871 -7.8089 0.0000 N 0 0 3.0305 -8.4094 0.0000 N 0 0 3.7840 -8.0707 0.0000 C 0 0 4.5004 -8.4797 0.0000 C 0 0 5.2786 -8.5214 0.0000 C 0 0 4.8066 -9.1976 0.0000 C 0 0 1.8444 -3.9534 0.0000 N 0 0 2.3297 -3.2938 0.0000 N 0 0 1.8493 -2.6419 0.0000 N 0 0 1.0673 -2.8916 0.0000 C 0 0 0.3561 -2.4700 0.0000 C 0 0 -0.3660 -2.8901 0.0000 C 0 0 -0.3668 -3.7120 0.0000 C 0 0 0.3544 -4.1337 0.0000 C 0 0 1.0665 -3.7135 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 14 16 1 0 2 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 406799 > 1 $$$$ SciTegic03261213292D 32 35 0 0 1 0 999 V2000 4.3234 -4.6198 0.0000 C 0 0 4.5317 -5.2460 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 2 0 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0520 -6.8146 0.0000 N 0 0 5.5996 -6.1974 0.0000 N 0 0 6.4077 -6.3631 0.0000 C 0 0 6.6683 -7.1458 0.0000 C 0 0 6.1208 -7.7629 0.0000 C 0 0 5.3126 -7.5972 0.0000 C 0 0 4.8746 -8.0909 0.0000 O 0 0 6.9556 -5.7458 0.0000 C 0 0 6.6962 -4.9625 0.0000 C 0 0 7.2448 -4.3464 0.0000 C 0 0 8.0526 -4.5132 0.0000 C 0 0 8.4915 -4.0203 0.0000 F 0 0 8.3121 -5.2964 0.0000 C 0 0 8.9584 -5.4299 0.0000 F 0 0 7.7635 -5.9127 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 2 0 7 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 2 0 12 19 1 0 3 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 24 32 1 0 27 32 1 0 M END > 407427 > 1 $$$$ SciTegic03261213292D 21 23 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 1 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0256 -6.8877 0.0000 C 0 0 5.0287 -7.7127 0.0000 C 0 0 4.2451 -7.9706 0.0000 N 0 0 4.0435 -8.5991 0.0000 C 0 0 3.7576 -7.3051 0.0000 N 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 1 0 16 21 2 0 M END > 407569 > 1 $$$$ SciTegic03261213292D 18 20 0 0 1 0 999 V2000 3.3549 -4.4198 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 3.9840 -5.8635 0.0000 C 0 0 4.4229 -5.3706 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 4.8431 -7.1490 0.0000 C 0 0 4.0594 -7.4069 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 16 18 1 0 M END > 407571 > 1 $$$$ SciTegic03261213292D 21 23 0 0 1 0 999 V2000 3.3549 -4.4198 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 1 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 3.9840 -5.8635 0.0000 C 0 0 4.4229 -5.3706 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0512 -6.8155 0.0000 C 0 0 5.3092 -7.5991 0.0000 C 0 0 4.7595 -8.2143 0.0000 C 0 0 3.9519 -8.0459 0.0000 N 0 0 3.6939 -7.2623 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 M END > 407573 > 1 $$$$ SciTegic03261213292D 21 23 0 0 1 0 999 V2000 3.3549 -4.4198 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 3.9840 -5.8635 0.0000 C 0 0 4.4229 -5.3706 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0512 -6.8155 0.0000 C 0 0 5.3092 -7.5991 0.0000 C 0 0 4.7595 -8.2143 0.0000 C 0 0 3.9519 -8.0459 0.0000 N 0 0 3.6939 -7.2623 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 M END > 407575 > 1 $$$$ SciTegic03261213292D 21 23 0 0 1 0 999 V2000 3.3549 -4.4198 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 1 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 3.9840 -5.8635 0.0000 C 0 0 4.4229 -5.3706 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0512 -6.8155 0.0000 C 0 0 5.3092 -7.5991 0.0000 C 0 0 4.7595 -8.2143 0.0000 N 0 0 3.9519 -8.0459 0.0000 C 0 0 3.6939 -7.2623 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 M END > 407577 > 1 $$$$ SciTegic03261213292D 21 23 0 0 1 0 999 V2000 3.3549 -4.4198 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 3.9840 -5.8635 0.0000 C 0 0 4.4229 -5.3706 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0512 -6.8155 0.0000 C 0 0 5.3092 -7.5991 0.0000 N 0 0 4.7595 -8.2143 0.0000 C 0 0 3.9519 -8.0459 0.0000 C 0 0 3.6939 -7.2623 0.0000 N 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 M END > 407579 > 1 $$$$ SciTegic03261213292D 20 22 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 1 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9841 -5.8636 0.0000 C 0 0 4.4230 -5.3707 0.0000 O 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0256 -6.8878 0.0000 O 0 0 5.0287 -7.7128 0.0000 C 0 0 4.2451 -7.9707 0.0000 C 0 0 3.7576 -7.3051 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 16 20 2 0 M END > 407581 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 7.9151 -6.8153 0.0000 C 0 0 7.4778 -7.3096 0.0000 O 0 0 6.6688 -7.1456 0.0000 C 0 0 6.1213 -7.7628 0.0000 C 0 0 5.3131 -7.5971 0.0000 C 0 0 5.0524 -6.8145 0.0000 C 0 0 5.6000 -6.1973 0.0000 C 0 0 6.4081 -6.3629 0.0000 C 0 0 4.2439 -6.6472 0.0000 C 0 0 4.1256 -7.4005 0.0000 C 0 0 3.5093 -6.8519 0.0000 C 0 0 3.9841 -5.8637 0.0000 C 0 0 4.4230 -5.3707 0.0000 O 0 0 3.1758 -5.6963 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 1 0 0 0 3.3551 -4.4199 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 1 0 9 11 1 0 9 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 6 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 407583 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 2 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9841 -5.8636 0.0000 C 0 0 4.4230 -5.3707 0.0000 O 0 0 4.2438 -6.6472 0.0000 C 0 0 4.1256 -7.4005 0.0000 C 0 0 3.5093 -6.8519 0.0000 C 0 0 5.0523 -6.8144 0.0000 C 0 0 5.3116 -7.5976 0.0000 C 0 0 6.1195 -7.7647 0.0000 C 0 0 6.6681 -7.1485 0.0000 C 0 0 6.4088 -6.3653 0.0000 C 0 0 5.6010 -6.1983 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 16 18 1 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 407585 > 1 $$$$ SciTegic03261213292D 22 24 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 1 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6472 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 4.7596 -8.2145 0.0000 C 0 0 5.3093 -7.5992 0.0000 N 0 0 5.0513 -6.8157 0.0000 C 0 0 5.4910 -6.3235 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 21 22 1 0 M END > 407589 > 1 $$$$ SciTegic03261213292D 24 26 0 0 1 0 999 V2000 4.1124 -4.4319 0.0000 C 0 0 3.4663 -4.2973 0.0000 C 0 0 3.2599 -3.6705 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 1 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6472 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 4.7596 -8.2145 0.0000 C 0 0 5.3093 -7.5992 0.0000 N 0 0 5.0513 -6.8157 0.0000 C 0 0 5.4910 -6.3235 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 23 24 1 0 M END > 407591 > 1 $$$$ SciTegic03261213292D 22 24 0 0 1 0 999 V2000 3.3549 -4.4198 0.0000 C 0 0 2.9160 -4.9126 0.0000 C 0 0 1 0 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 3.9838 -5.8635 0.0000 C 0 0 4.4228 -5.3706 0.0000 O 0 0 4.2436 -6.6470 0.0000 C 0 0 5.0511 -6.8155 0.0000 N 0 0 5.3090 -7.5990 0.0000 N 0 0 4.7594 -8.2142 0.0000 C 0 0 4.9657 -8.8410 0.0000 O 0 0 3.9518 -8.0457 0.0000 C 0 0 3.6939 -7.2622 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 16 22 1 0 M END > 407593 > 1 $$$$ SciTegic03261213292D 22 24 0 0 1 0 999 V2000 3.3549 -4.4198 0.0000 C 0 0 2.9160 -4.9126 0.0000 C 0 0 2 0 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 3.9838 -5.8635 0.0000 C 0 0 4.4228 -5.3706 0.0000 O 0 0 4.2436 -6.6470 0.0000 C 0 0 5.0511 -6.8155 0.0000 N 0 0 5.3090 -7.5990 0.0000 N 0 0 4.7594 -8.2142 0.0000 C 0 0 4.9657 -8.8410 0.0000 O 0 0 3.9518 -8.0457 0.0000 C 0 0 3.6939 -7.2622 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 16 22 1 0 M END > 407595 > 1 $$$$ SciTegic03261213292D 23 25 0 0 1 0 999 V2000 3.3544 -4.4195 0.0000 C 0 0 2.9156 -4.9123 0.0000 C 0 0 1 0 0 0 2.1075 -4.7450 0.0000 C 0 0 1.8483 -3.9629 0.0000 N 0 0 2.3296 -3.2914 0.0000 N 0 0 1.8486 -2.6397 0.0000 N 0 0 1.0666 -2.8902 0.0000 C 0 0 0.3549 -2.4690 0.0000 C 0 0 -0.3670 -2.8898 0.0000 C 0 0 -0.3672 -3.7118 0.0000 C 0 0 0.3545 -4.1330 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 3.1752 -5.6956 0.0000 N 0 0 3.9833 -5.8629 0.0000 C 0 0 4.4221 -5.3701 0.0000 O 0 0 4.2429 -6.6463 0.0000 C 0 0 5.0509 -6.8137 0.0000 C 0 0 5.3106 -7.5969 0.0000 N 0 0 4.8245 -8.2546 0.0000 N 0 0 5.3119 -8.9200 0.0000 C 0 0 6.0953 -8.6622 0.0000 C 0 0 6.0921 -7.8374 0.0000 C 0 0 6.6222 -7.4444 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 18 22 1 0 22 23 1 0 M END > 407597 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 3.3538 -4.4193 0.0000 C 0 0 2.9152 -4.9120 0.0000 C 0 0 2 0 0 0 2.1073 -4.7447 0.0000 C 0 0 1.8481 -3.9629 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8902 0.0000 C 0 0 0.3551 -2.4691 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7118 0.0000 C 0 0 0.3547 -4.1329 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1747 -5.6952 0.0000 N 0 0 3.9826 -5.8625 0.0000 C 0 0 4.4214 -5.3698 0.0000 O 0 0 4.2422 -6.6456 0.0000 C 0 0 3.7571 -7.3053 0.0000 C 0 0 4.2378 -7.9571 0.0000 N 0 0 5.0197 -7.7072 0.0000 N 0 0 5.7309 -8.1286 0.0000 C 0 0 6.4529 -7.7082 0.0000 C 0 0 6.4536 -6.8863 0.0000 C 0 0 5.7322 -6.4648 0.0000 N 0 0 5.0203 -6.8853 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 16 24 2 0 19 24 1 0 M END > 407599 > 1 $$$$ SciTegic03261213292D 22 24 0 0 1 0 999 V2000 3.3632 -4.4236 0.0000 C 0 0 2.9229 -4.9182 0.0000 C 0 0 1 0 0 0 2.1118 -4.7502 0.0000 C 0 0 1.8517 -3.9653 0.0000 N 0 0 2.3348 -3.2914 0.0000 N 0 0 1.8520 -2.6373 0.0000 N 0 0 1.0672 -2.8887 0.0000 C 0 0 0.3529 -2.4660 0.0000 C 0 0 -0.3716 -2.8883 0.0000 C 0 0 -0.3718 -3.7133 0.0000 C 0 0 0.3525 -4.1360 0.0000 C 0 0 1.0670 -3.7137 0.0000 C 0 0 3.1834 -5.7043 0.0000 N 0 0 3.9945 -5.8722 0.0000 C 0 0 4.4348 -5.3776 0.0000 O 0 0 4.2550 -6.6584 0.0000 C 0 0 5.0394 -6.8997 0.0000 C 0 0 5.5713 -6.5054 0.0000 C 0 0 5.0426 -7.7274 0.0000 O 0 0 4.2563 -7.9863 0.0000 N 0 0 3.7671 -7.3185 0.0000 C 0 0 3.1049 -7.3171 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 16 21 1 0 21 22 1 0 M END > 407601 > 1 $$$$ SciTegic03261213292D 23 25 0 0 1 0 999 V2000 4.4475 -9.2579 0.0000 C 0 0 4.0024 -8.7686 0.0000 C 0 0 4.2529 -7.9816 0.0000 N 0 0 3.7643 -7.3144 0.0000 C 0 0 4.2516 -6.6550 0.0000 C 0 0 3.9913 -5.8697 0.0000 C 0 0 4.4312 -5.3756 0.0000 O 0 0 3.1811 -5.7019 0.0000 N 0 0 2.9209 -4.9165 0.0000 C 0 0 1 0 0 0 3.3607 -4.4225 0.0000 C 0 0 2.1106 -4.7487 0.0000 C 0 0 1.8508 -3.9647 0.0000 N 0 0 2.3334 -3.2914 0.0000 N 0 0 1.8511 -2.6380 0.0000 N 0 0 1.0670 -2.8891 0.0000 C 0 0 0.3535 -2.4668 0.0000 C 0 0 -0.3703 -2.8888 0.0000 C 0 0 -0.3705 -3.7129 0.0000 C 0 0 0.3531 -4.1352 0.0000 C 0 0 1.0669 -3.7132 0.0000 C 0 0 5.0352 -6.8961 0.0000 C 0 0 5.5667 -6.5021 0.0000 C 0 0 5.0384 -7.7231 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 6 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 5 21 1 0 21 22 1 0 21 23 2 0 3 23 1 0 M END > 407603 > 1 $$$$ SciTegic03261213292D 22 24 0 0 1 0 999 V2000 3.3565 -4.4205 0.0000 C 0 0 2.9173 -4.9137 0.0000 C 0 0 1 0 0 0 2.1085 -4.7462 0.0000 C 0 0 1.8491 -3.9635 0.0000 N 0 0 2.3309 -3.2914 0.0000 N 0 0 1.8494 -2.6391 0.0000 N 0 0 1.0667 -2.8898 0.0000 C 0 0 0.3544 -2.4683 0.0000 C 0 0 -0.3681 -2.8894 0.0000 C 0 0 -0.3682 -3.7122 0.0000 C 0 0 0.3541 -4.1337 0.0000 C 0 0 1.0666 -3.7126 0.0000 C 0 0 3.1772 -5.6976 0.0000 N 0 0 3.9860 -5.8651 0.0000 C 0 0 4.4251 -5.3719 0.0000 O 0 0 4.2458 -6.6492 0.0000 C 0 0 3.7594 -7.3075 0.0000 C 0 0 4.2471 -7.9734 0.0000 N 0 0 4.0455 -8.6022 0.0000 C 0 0 5.0312 -7.7153 0.0000 N 0 0 5.0280 -6.8898 0.0000 C 0 0 5.5585 -6.4965 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 2 0 16 21 1 0 21 22 1 0 M END > 407605 > 1 $$$$ SciTegic03261213292D 20 22 0 0 1 0 999 V2000 3.3538 -4.4193 0.0000 C 0 0 2.9152 -4.9120 0.0000 C 0 0 1 0 0 0 2.1073 -4.7447 0.0000 C 0 0 1.8481 -3.9629 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8902 0.0000 C 0 0 0.3551 -2.4691 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7118 0.0000 C 0 0 0.3547 -4.1329 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1747 -5.6952 0.0000 N 0 0 3.9826 -5.8625 0.0000 C 0 0 4.4214 -5.3698 0.0000 O 0 0 4.2422 -6.6456 0.0000 C 0 0 5.0237 -6.8860 0.0000 C 0 0 5.0268 -7.7107 0.0000 S 0 0 4.2435 -7.9685 0.0000 C 0 0 3.7563 -7.3032 0.0000 N 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 M END > 407607 > 1 $$$$ SciTegic03261213292D 20 22 0 0 1 0 999 V2000 3.3538 -4.4193 0.0000 C 0 0 2.9152 -4.9120 0.0000 C 0 0 2 0 0 0 2.1073 -4.7447 0.0000 C 0 0 1.8481 -3.9629 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8902 0.0000 C 0 0 0.3551 -2.4691 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7118 0.0000 C 0 0 0.3547 -4.1329 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1747 -5.6952 0.0000 N 0 0 3.9826 -5.8625 0.0000 C 0 0 4.4214 -5.3698 0.0000 O 0 0 4.2422 -6.6456 0.0000 C 0 0 5.0237 -6.8860 0.0000 C 0 0 5.0268 -7.7107 0.0000 S 0 0 4.2435 -7.9685 0.0000 C 0 0 3.7563 -7.3032 0.0000 N 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 M END > 407609 > 1 $$$$ SciTegic03261213292D 22 24 0 0 1 0 999 V2000 4.1110 -4.4314 0.0000 C 0 0 3.4651 -4.2969 0.0000 C 0 0 3.2589 -3.6703 0.0000 C 0 0 2.9152 -4.9120 0.0000 C 0 0 2 0 0 0 2.1073 -4.7447 0.0000 C 0 0 1.8481 -3.9629 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8902 0.0000 C 0 0 0.3551 -2.4691 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7118 0.0000 C 0 0 0.3547 -4.1329 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1747 -5.6952 0.0000 N 0 0 3.9826 -5.8625 0.0000 C 0 0 4.4214 -5.3698 0.0000 O 0 0 4.2422 -6.6456 0.0000 C 0 0 5.0237 -6.8860 0.0000 C 0 0 5.0268 -7.7107 0.0000 S 0 0 4.2435 -7.9685 0.0000 C 0 0 3.7563 -7.3032 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 18 22 1 0 M END > 407611 > 1 $$$$ SciTegic03261213292D 30 33 0 0 1 0 999 V2000 3.3563 -4.4142 0.0000 C 0 0 2.9164 -4.9080 0.0000 C 0 0 2 0 0 0 2.1066 -4.7400 0.0000 C 0 0 1.8467 -3.9548 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8516 -2.6403 0.0000 N 0 0 1.0677 -2.8906 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3699 -3.7130 0.0000 C 0 0 0.3530 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 3.1763 -5.6931 0.0000 N 0 0 3.9862 -5.8610 0.0000 C 0 0 4.4260 -5.3674 0.0000 O 0 0 4.2460 -6.6462 0.0000 C 0 0 5.0558 -6.8142 0.0000 C 0 0 5.6094 -6.1908 0.0000 N 0 0 6.4165 -6.3615 0.0000 N 0 0 6.9681 -5.7453 0.0000 C 0 0 6.7623 -5.1169 0.0000 C 0 0 7.6154 -5.8811 0.0000 C 0 0 6.6703 -7.1556 0.0000 C 0 0 7.3168 -7.2944 0.0000 O 0 0 6.1188 -7.7692 0.0000 C 0 0 6.3747 -8.5535 0.0000 C 0 0 5.8232 -9.1671 0.0000 C 0 0 5.0161 -8.9964 0.0000 C 0 0 4.7602 -8.2121 0.0000 C 0 0 5.3117 -7.5985 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 19 23 1 0 23 24 2 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 17 30 1 0 25 30 1 0 M END > 407613 > 1 $$$$ SciTegic03261213292D 27 30 0 0 1 0 999 V2000 3.3562 -4.4143 0.0000 C 0 0 2.9163 -4.9080 0.0000 C 0 0 1 0 0 0 2.1065 -4.7401 0.0000 C 0 0 1.8466 -3.9549 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8515 -2.6403 0.0000 N 0 0 1.0677 -2.8907 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 3.1762 -5.6932 0.0000 N 0 0 3.9861 -5.8611 0.0000 C 0 0 4.4259 -5.3673 0.0000 O 0 0 4.2459 -6.6462 0.0000 C 0 0 5.0557 -6.8141 0.0000 N 0 0 5.6035 -6.1972 0.0000 C 0 0 6.4191 -6.3697 0.0000 N 0 0 6.6793 -7.1526 0.0000 C 0 0 7.4875 -7.3185 0.0000 C 0 0 7.7477 -8.1014 0.0000 C 0 0 7.1998 -8.7182 0.0000 C 0 0 6.3917 -8.5523 0.0000 C 0 0 6.1315 -7.7695 0.0000 C 0 0 5.3234 -7.6036 0.0000 C 0 0 4.8858 -8.0993 0.0000 O 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 25 26 1 0 17 26 1 0 26 27 2 0 M END > 407615 > 1 $$$$ SciTegic03261213292D 27 30 0 0 1 0 999 V2000 3.3563 -4.4143 0.0000 C 0 0 2.9164 -4.9080 0.0000 C 0 0 1 0 0 0 2.1066 -4.7401 0.0000 C 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3332 -3.2939 0.0000 N 0 0 1.8516 -2.6403 0.0000 N 0 0 1.0677 -2.8906 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8891 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 3.1763 -5.6932 0.0000 N 0 0 3.9861 -5.8612 0.0000 C 0 0 4.4260 -5.3674 0.0000 O 0 0 4.2460 -6.6463 0.0000 C 0 0 5.0558 -6.8142 0.0000 N 0 0 5.6036 -6.1973 0.0000 N 0 0 6.4192 -6.3698 0.0000 C 0 0 6.6794 -7.1527 0.0000 C 0 0 7.4875 -7.3186 0.0000 C 0 0 7.7477 -8.1015 0.0000 C 0 0 7.1999 -8.7184 0.0000 C 0 0 6.3917 -8.5525 0.0000 C 0 0 6.1316 -7.7696 0.0000 C 0 0 5.3234 -7.6037 0.0000 C 0 0 4.8859 -8.0994 0.0000 O 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 25 26 1 0 17 26 1 0 26 27 2 0 M END > 407617 > 1 $$$$ SciTegic03261213292D 21 23 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 1 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9841 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6472 0.0000 C 0 0 3.7576 -7.3051 0.0000 S 0 0 4.2451 -7.9707 0.0000 C 0 0 5.0287 -7.7127 0.0000 N 0 0 5.0255 -6.8878 0.0000 C 0 0 5.5557 -6.4946 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 16 20 2 0 20 21 1 0 M END > 407621 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 3.3632 -4.4236 0.0000 C 0 0 2.9229 -4.9182 0.0000 C 0 0 2 0 0 0 2.1118 -4.7502 0.0000 C 0 0 1.8517 -3.9653 0.0000 N 0 0 2.3348 -3.2914 0.0000 N 0 0 1.8520 -2.6373 0.0000 N 0 0 1.0672 -2.8887 0.0000 C 0 0 0.3529 -2.4660 0.0000 C 0 0 -0.3716 -2.8883 0.0000 C 0 0 -0.3718 -3.7133 0.0000 C 0 0 0.3525 -4.1360 0.0000 C 0 0 1.0670 -3.7137 0.0000 C 0 0 3.1834 -5.7043 0.0000 N 0 0 3.9945 -5.8722 0.0000 C 0 0 4.4348 -5.3776 0.0000 O 0 0 4.2550 -6.6584 0.0000 C 0 0 3.7680 -7.3206 0.0000 C 0 0 4.2505 -7.9749 0.0000 N 0 0 5.0355 -7.7239 0.0000 N 0 0 5.7495 -8.1470 0.0000 C 0 0 5.7470 -8.8092 0.0000 O 0 0 6.4742 -7.7250 0.0000 C 0 0 6.4747 -6.9000 0.0000 C 0 0 7.0492 -6.5705 0.0000 C 0 0 5.7507 -6.4769 0.0000 N 0 0 5.0360 -6.8989 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 16 26 2 0 19 26 1 0 M END > 407623 > 1 $$$$ SciTegic03261213292D 29 32 0 0 1 0 999 V2000 2.7645 -8.5379 0.0000 C 0 0 3.4124 -8.6702 0.0000 C 0 0 3.9611 -8.0515 0.0000 N 0 0 3.6960 -7.2611 0.0000 C 0 0 4.2458 -6.6461 0.0000 C 0 0 3.9860 -5.8610 0.0000 C 0 0 4.4258 -5.3673 0.0000 O 0 0 3.1762 -5.6930 0.0000 N 0 0 2.9163 -4.9079 0.0000 C 0 0 2 0 0 0 3.3561 -4.4142 0.0000 C 0 0 2.1066 -4.7400 0.0000 C 0 0 1.8466 -3.9549 0.0000 N 0 0 2.3331 -3.2938 0.0000 N 0 0 1.8516 -2.6403 0.0000 N 0 0 1.0677 -2.8907 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7144 0.0000 C 0 0 5.0609 -6.8212 0.0000 C 0 0 5.5030 -6.3296 0.0000 O 0 0 5.3185 -7.6049 0.0000 C 0 0 6.1261 -7.7734 0.0000 C 0 0 6.3838 -8.5571 0.0000 C 0 0 5.8340 -9.1722 0.0000 C 0 0 6.0406 -9.8003 0.0000 C 0 0 5.0264 -9.0037 0.0000 N 0 0 4.7687 -8.2200 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 1 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 5 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 3 29 1 0 23 29 1 0 M END > 407625 > 1 $$$$ SciTegic03261213292D 27 30 0 0 1 0 999 V2000 3.3562 -4.4142 0.0000 C 0 0 2.9163 -4.9079 0.0000 C 0 0 2 0 0 0 2.1066 -4.7400 0.0000 C 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8515 -2.6403 0.0000 N 0 0 1.0676 -2.8907 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1356 0.0000 C 0 0 1.0669 -3.7145 0.0000 C 0 0 3.1762 -5.6930 0.0000 N 0 0 3.9860 -5.8610 0.0000 C 0 0 4.4258 -5.3672 0.0000 O 0 0 4.2460 -6.6460 0.0000 C 0 0 5.0535 -6.8148 0.0000 C 0 0 5.3092 -7.6083 0.0000 C 0 0 5.9560 -7.7455 0.0000 O 0 0 4.7591 -8.2232 0.0000 C 0 0 5.0168 -9.0069 0.0000 C 0 0 4.4668 -9.6217 0.0000 C 0 0 4.6732 -10.2499 0.0000 C 0 0 3.6592 -9.4529 0.0000 C 0 0 3.4015 -8.6692 0.0000 C 0 0 3.9516 -8.0543 0.0000 C 0 0 3.6939 -7.2706 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 20 26 1 0 26 27 1 0 16 27 1 0 M END > 407627 > 1 $$$$ SciTegic03261213292D 22 24 0 0 1 0 999 V2000 3.3549 -4.4198 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 1 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 3.9840 -5.8635 0.0000 C 0 0 4.4229 -5.3706 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0519 -6.8145 0.0000 N 0 0 5.6492 -6.2556 0.0000 C 0 0 6.3666 -6.6629 0.0000 C 0 0 6.2010 -7.4710 0.0000 C 0 0 5.3812 -7.5632 0.0000 C 0 0 5.0519 -8.1352 0.0000 O 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 17 21 1 0 21 22 2 0 M END > 407629 > 1 $$$$ SciTegic03261213292D 22 24 0 0 1 0 999 V2000 3.3549 -4.4198 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 3.9840 -5.8635 0.0000 C 0 0 4.4229 -5.3706 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0519 -6.8145 0.0000 N 0 0 5.6492 -6.2556 0.0000 C 0 0 6.3666 -6.6629 0.0000 C 0 0 6.2010 -7.4710 0.0000 C 0 0 5.3812 -7.5632 0.0000 C 0 0 5.0519 -8.1352 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 17 21 1 0 21 22 2 0 M END > 407631 > 1 $$$$ SciTegic03261213292D 27 30 0 0 1 0 999 V2000 0.9131 -5.2281 0.0000 C 0 0 1.5592 -5.3612 0.0000 C 0 0 2 0 0 0 2.1071 -4.7445 0.0000 C 0 0 1.8480 -3.9628 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6399 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7118 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7120 0.0000 C 0 0 1.8188 -6.1443 0.0000 N 0 0 1.2708 -6.7611 0.0000 C 0 0 0.6247 -6.6280 0.0000 O 0 0 1.5304 -7.5441 0.0000 C 0 0 0.9824 -8.1609 0.0000 C 0 0 0.3362 -8.0282 0.0000 C 0 0 0.4916 -8.7943 0.0000 N 0 0 -0.3309 -8.8775 0.0000 C 0 0 -0.6621 -9.6444 0.0000 C 0 0 -0.1747 -10.3060 0.0000 C 0 0 0.6559 -10.2169 0.0000 C 0 0 0.9792 -9.4559 0.0000 C 0 0 1.7570 -9.1940 0.0000 N 0 0 1.7461 -8.3681 0.0000 C 0 0 2.1805 -8.0312 0.0000 O 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 2 0 25 26 1 0 17 26 1 0 26 27 2 0 M END > 407633 > 1 $$$$ SciTegic03261213292D 22 24 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 4.9659 -8.8413 0.0000 C 0 0 3.9519 -8.0460 0.0000 N 0 0 3.6940 -7.2624 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 16 22 1 0 M END > 407635 > 1 $$$$ SciTegic03261213292D 24 26 0 0 1 0 999 V2000 4.1144 -4.4325 0.0000 C 0 0 3.4678 -4.2979 0.0000 C 0 0 3.2614 -3.6707 0.0000 C 0 0 2.9173 -4.9137 0.0000 C 0 0 1 0 0 0 2.1085 -4.7462 0.0000 C 0 0 1.8491 -3.9635 0.0000 N 0 0 2.3309 -3.2914 0.0000 N 0 0 1.8494 -2.6391 0.0000 N 0 0 1.0667 -2.8898 0.0000 C 0 0 0.3544 -2.4683 0.0000 C 0 0 -0.3681 -2.8894 0.0000 C 0 0 -0.3682 -3.7122 0.0000 C 0 0 0.3541 -4.1337 0.0000 C 0 0 1.0666 -3.7126 0.0000 C 0 0 3.1772 -5.6976 0.0000 N 0 0 3.9860 -5.8651 0.0000 C 0 0 4.4251 -5.3719 0.0000 O 0 0 4.2458 -6.6492 0.0000 C 0 0 3.7594 -7.3075 0.0000 O 0 0 4.2471 -7.9734 0.0000 C 0 0 4.0455 -8.6022 0.0000 C 0 0 5.0312 -7.7153 0.0000 N 0 0 5.0280 -6.8898 0.0000 C 0 0 5.5585 -6.4965 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 18 23 2 0 23 24 1 0 M END > 407637 > 1 $$$$ SciTegic03261213292D 24 26 0 0 1 0 999 V2000 4.1144 -4.4325 0.0000 C 0 0 3.4678 -4.2979 0.0000 C 0 0 3.2614 -3.6707 0.0000 C 0 0 2.9173 -4.9137 0.0000 C 0 0 2 0 0 0 2.1085 -4.7462 0.0000 C 0 0 1.8491 -3.9635 0.0000 N 0 0 2.3309 -3.2914 0.0000 N 0 0 1.8494 -2.6391 0.0000 N 0 0 1.0667 -2.8898 0.0000 C 0 0 0.3544 -2.4683 0.0000 C 0 0 -0.3681 -2.8894 0.0000 C 0 0 -0.3682 -3.7122 0.0000 C 0 0 0.3541 -4.1337 0.0000 C 0 0 1.0666 -3.7126 0.0000 C 0 0 3.1772 -5.6976 0.0000 N 0 0 3.9860 -5.8651 0.0000 C 0 0 4.4251 -5.3719 0.0000 O 0 0 4.2458 -6.6492 0.0000 C 0 0 3.7594 -7.3075 0.0000 O 0 0 4.2471 -7.9734 0.0000 C 0 0 4.0455 -8.6022 0.0000 C 0 0 5.0312 -7.7153 0.0000 N 0 0 5.0280 -6.8898 0.0000 C 0 0 5.5585 -6.4965 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 18 23 2 0 23 24 1 0 M END > 407639 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 2.1745 -6.3766 0.0000 O 0 0 2.8345 -6.3758 0.0000 C 0 0 3.2481 -7.0902 0.0000 C 0 0 2.8365 -7.8058 0.0000 C 0 0 3.2487 -8.5204 0.0000 C 0 0 2.8360 -9.2347 0.0000 C 0 0 2.0110 -9.2344 0.0000 C 0 0 1.5987 -8.5198 0.0000 C 0 0 2.0115 -7.8054 0.0000 C 0 0 3.2453 -5.6615 0.0000 N 0 0 4.0652 -5.5692 0.0000 C 0 0 4.2308 -4.7611 0.0000 C 0 0 3.5133 -4.3538 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 4 9 1 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 10 14 1 0 14 15 1 1 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 408201 > 1 $$$$ SciTegic03261213292D 30 33 0 0 1 0 999 V2000 9.3935 -5.3683 0.0000 C 0 0 9.7313 -4.8013 0.0000 O 0 0 9.3290 -4.0805 0.0000 C 0 0 9.7503 -3.3713 0.0000 C 0 0 9.3466 -2.6518 0.0000 C 0 0 8.5217 -2.6415 0.0000 C 0 0 8.1163 -1.9225 0.0000 C 0 0 7.2910 -1.9134 0.0000 N 0 0 6.8848 -1.1953 0.0000 C 0 0 6.0599 -1.1881 0.0000 C 0 0 5.6411 -1.8988 0.0000 C 0 0 4.8156 -1.8931 0.0000 C 0 0 4.3975 -2.6049 0.0000 N 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 3.1540 -3.3109 0.0000 C 0 0 3.4800 -3.8848 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 6.0472 -2.6169 0.0000 C 0 0 6.8722 -2.6242 0.0000 C 0 0 8.1005 -3.3508 0.0000 C 0 0 8.5041 -4.0703 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 2 0 18 26 1 0 11 27 1 0 27 28 1 0 8 28 1 0 6 29 1 0 29 30 2 0 3 30 1 0 M END > 408405 > 1 $$$$ SciTegic03261213292D 29 33 0 0 1 0 999 V2000 3.4769 -3.8837 0.0000 C 0 0 3.1495 -3.3092 0.0000 C 0 0 3.5673 -2.5954 0.0000 C 0 0 3.2399 -2.0209 0.0000 O 0 0 4.3940 -2.6000 0.0000 N 0 0 4.8404 -1.8798 0.0000 C 0 0 5.6683 -1.9052 0.0000 C 0 0 6.0504 -2.6186 0.0000 C 0 0 5.6156 -3.3200 0.0000 C 0 0 4.7989 -3.3080 0.0000 C 0 0 6.2473 -3.4332 0.0000 N 0 0 7.0452 -3.6673 0.0000 C 0 0 7.2021 -4.3097 0.0000 O 0 0 7.6405 -3.0964 0.0000 C 0 0 8.4307 -3.3323 0.0000 C 0 0 9.0336 -2.7596 0.0000 C 0 0 8.8367 -1.9450 0.0000 C 0 0 8.0424 -1.7261 0.0000 C 0 0 7.4435 -2.2818 0.0000 C 0 0 6.6569 -2.0611 0.0000 N 0 0 2.3225 -3.3047 0.0000 N 0 0 1.8533 -3.9598 0.0000 N 0 0 1.0691 -3.7105 0.0000 C 0 0 0.3569 -4.1341 0.0000 C 0 0 -0.3676 -3.7139 0.0000 C 0 0 -0.3694 -2.8901 0.0000 C 0 0 0.3529 -2.4665 0.0000 C 0 0 1.0671 -2.8867 0.0000 C 0 0 1.8502 -2.6338 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 10 1 0 8 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 19 20 1 0 8 20 1 0 2 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 23 28 1 0 28 29 2 0 21 29 1 0 M END > 408549 > 1 $$$$ SciTegic03261213292D 32 37 0 0 1 0 999 V2000 3.3516 -4.4121 0.0000 O 0 0 2.9126 -4.9049 0.0000 C 0 0 2.1044 -4.7373 0.0000 C 0 0 1.8449 -3.9537 0.0000 N 0 0 2.3304 -3.2939 0.0000 N 0 0 1.8498 -2.6415 0.0000 N 0 0 1.0674 -2.8914 0.0000 C 0 0 0.3558 -2.4695 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3674 -3.7122 0.0000 C 0 0 0.3541 -4.1342 0.0000 C 0 0 1.0665 -3.7137 0.0000 C 0 0 3.1720 -5.6886 0.0000 N 0 0 3.9796 -5.8572 0.0000 C 0 0 4.2373 -6.6409 0.0000 C 0 0 3.6875 -7.2559 0.0000 C 0 0 2.8799 -7.0872 0.0000 C 0 0 2.6222 -6.3035 0.0000 C 0 0 4.2338 -7.9046 0.0000 C 0 0 3.8238 -8.6205 0.0000 C 0 0 3.0163 -8.4518 0.0000 C 0 0 2.9272 -7.6316 0.0000 O 0 0 4.4739 -9.1685 0.0000 N 0 0 4.3691 -9.9867 0.0000 C 0 0 4.8941 -10.3867 0.0000 O 0 0 3.6080 -10.3051 0.0000 C 0 0 3.5032 -11.1235 0.0000 C 0 0 2.7421 -11.4419 0.0000 C 0 0 2.0859 -10.9420 0.0000 C 0 0 2.1907 -10.1236 0.0000 C 0 0 2.9518 -9.8052 0.0000 C 0 0 3.0566 -8.9869 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 16 22 1 0 20 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 26 31 1 0 31 32 1 0 20 32 1 0 M END > 409071 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 5.7553 -5.6272 0.0000 C 0 0 5.3812 -5.0834 0.0000 C 0 0 5.6517 -4.3040 0.0000 N 0 0 4.9939 -3.8059 0.0000 N 0 0 4.3171 -4.2776 0.0000 C 0 0 4.5636 -5.0576 0.0000 C 0 0 4.0641 -5.7145 0.0000 C 0 0 4.3194 -6.3232 0.0000 O 0 0 3.2451 -5.6110 0.0000 N 0 0 2.7448 -6.2669 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 2 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 23 24 2 0 15 24 1 0 18 24 1 0 M END > 409411 > 1 $$$$ SciTegic03261213292D 26 29 0 0 1 0 999 V2000 7.2574 -3.0664 0.0000 C 0 0 6.6261 -3.2591 0.0000 O 0 0 6.4397 -4.0633 0.0000 C 0 0 5.6517 -4.3040 0.0000 C 0 0 5.3812 -5.0834 0.0000 O 0 0 4.5636 -5.0576 0.0000 C 0 0 4.3170 -4.2776 0.0000 C 0 0 4.9939 -3.8059 0.0000 C 0 0 4.0641 -5.7145 0.0000 C 0 0 4.3194 -6.3232 0.0000 O 0 0 3.2451 -5.6110 0.0000 N 0 0 2.7448 -6.2669 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 4 8 2 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 17 26 1 0 20 26 1 0 M END > 409413 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 -0.9379 -4.0433 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8504 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 C 0 0 3.2399 -0.9838 0.0000 N 0 0 2.9237 -1.7458 0.0000 C 0 0 4.0586 -0.8784 0.0000 C 0 0 4.3126 -0.2692 0.0000 O 0 0 4.5597 -1.5343 0.0000 C 0 0 4.3148 -2.3148 0.0000 N 0 0 4.9928 -2.7849 0.0000 N 0 0 5.6494 -2.2854 0.0000 C 0 0 5.3772 -1.5066 0.0000 C 0 0 5.7501 -0.9619 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 15 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 19 23 1 0 23 24 1 0 M END > 409415 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 3.6922 -4.0650 0.0000 C 0 0 4.3171 -4.2776 0.0000 N 0 0 4.9939 -3.8059 0.0000 N 0 0 5.6517 -4.3040 0.0000 C 0 0 5.3812 -5.0834 0.0000 C 0 0 5.7553 -5.6272 0.0000 Cl 0 0 4.5636 -5.0576 0.0000 C 0 0 4.0641 -5.7145 0.0000 C 0 0 4.3194 -6.3232 0.0000 O 0 0 3.2451 -5.6110 0.0000 N 0 0 2.7448 -6.2669 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 2 0 16 25 1 0 19 25 1 0 M END > 409417 > 1 $$$$ SciTegic03261213292D 28 31 0 0 1 0 999 V2000 -1.6532 -3.7907 0.0000 F 0 0 -1.0828 -4.1228 0.0000 C 0 0 -1.0855 -4.7828 0.0000 F 0 0 -1.6556 -4.4506 0.0000 F 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0676 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8470 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6039 -1.1982 0.0000 C 0 0 1.9201 -0.4363 0.0000 C 0 0 2.7381 -0.3292 0.0000 C 0 0 3.2398 -0.9839 0.0000 N 0 0 2.9236 -1.7459 0.0000 C 0 0 4.0585 -0.8785 0.0000 C 0 0 4.3126 -0.2694 0.0000 O 0 0 4.5596 -1.5344 0.0000 C 0 0 5.3779 -1.4302 0.0000 N 0 0 5.8775 -2.0867 0.0000 N 0 0 5.5586 -2.8475 0.0000 C 0 0 5.9581 -3.3727 0.0000 O 0 0 4.7403 -2.9518 0.0000 C 0 0 4.2408 -2.2953 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 2 0 22 28 1 0 M END > 409419 > 1 $$$$ SciTegic03261213292D 27 30 0 0 1 0 999 V2000 -1.6532 -3.7907 0.0000 F 0 0 -1.0828 -4.1228 0.0000 C 0 0 -1.0854 -4.7828 0.0000 F 0 0 -1.6556 -4.4506 0.0000 F 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0676 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8470 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6039 -1.1982 0.0000 C 0 0 1.9201 -0.4363 0.0000 C 0 0 2.7381 -0.3292 0.0000 C 0 0 3.2398 -0.9839 0.0000 N 0 0 2.9236 -1.7459 0.0000 C 0 0 4.0585 -0.8785 0.0000 C 0 0 4.3125 -0.2694 0.0000 O 0 0 4.5595 -1.5344 0.0000 C 0 0 5.3781 -1.4290 0.0000 N 0 0 5.9337 -2.0293 0.0000 C 0 0 6.6786 -1.6746 0.0000 C 0 0 6.5714 -0.8566 0.0000 N 0 0 5.7604 -0.7057 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 23 27 1 0 M END > 409421 > 1 $$$$ SciTegic03261213292D 32 36 0 0 1 0 999 V2000 6.4064 -7.4021 0.0000 C 0 0 6.4146 -6.7421 0.0000 C 0 0 5.7653 -6.2575 0.0000 C 0 0 6.0200 -5.4765 0.0000 C 0 0 5.6025 -4.7625 0.0000 N 0 0 6.0274 -4.0427 0.0000 C 0 0 6.8496 -4.0469 0.0000 C 0 0 7.2671 -4.7710 0.0000 C 0 0 6.8422 -5.4808 0.0000 N 0 0 7.0889 -6.2642 0.0000 N 0 0 8.0922 -4.7801 0.0000 C 0 0 8.4289 -4.2124 0.0000 F 0 0 8.4158 -5.3553 0.0000 F 0 0 8.7522 -4.7877 0.0000 F 0 0 5.6200 -3.3249 0.0000 C 0 0 6.0376 -2.6133 0.0000 C 0 0 5.6304 -1.8958 0.0000 C 0 0 4.8054 -1.8897 0.0000 C 0 0 4.3878 -2.6011 0.0000 N 0 0 4.7950 -3.3186 0.0000 C 0 0 3.5623 -2.5967 0.0000 C 0 0 3.2355 -2.0233 0.0000 O 0 0 3.1453 -3.3092 0.0000 C 0 0 2.3199 -3.3047 0.0000 N 0 0 1.8515 -3.9586 0.0000 N 0 0 1.0688 -3.7097 0.0000 C 0 0 0.3578 -4.1326 0.0000 C 0 0 -0.3651 -3.7131 0.0000 C 0 0 -0.3671 -2.8908 0.0000 C 0 0 0.3539 -2.4680 0.0000 C 0 0 1.0669 -2.8875 0.0000 C 0 0 1.8484 -2.6350 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 4 9 1 0 9 10 1 0 2 10 2 0 8 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 6 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 15 20 1 0 19 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 26 31 1 0 31 32 2 0 24 32 1 0 M END > 414993 > 1 $$$$ SciTegic03261213292D 28 31 0 0 1 0 999 V2000 7.0165 -7.3644 0.0000 C 0 0 6.3674 -7.4955 0.0000 C 0 0 5.8190 -6.8750 0.0000 O 0 0 5.0073 -7.0391 0.0000 C 0 0 4.7966 -7.6669 0.0000 O 0 0 4.4581 -6.4194 0.0000 C 0 0 2 0 0 0 5.2442 -6.1941 0.0000 C 0 0 5.2619 -5.3899 0.0000 C 0 0 4.5037 -5.0889 0.0000 C 0 0 3.9875 -5.7429 0.0000 C 0 0 1 0 0 0 3.1806 -5.6970 0.0000 N 0 0 2.5195 -6.3824 0.0000 C 0 0 2.7460 -7.1227 0.0000 C 0 0 3.4453 -7.5206 0.0000 C 0 0 4.2190 -7.2283 0.0000 C 0 0 2.9192 -4.9103 0.0000 C 0 0 3.3597 -4.4159 0.0000 O 0 0 2.1082 -4.7421 0.0000 C 0 0 1.6678 -5.2365 0.0000 C 0 0 1.8480 -3.9558 0.0000 N 0 0 2.3352 -3.2939 0.0000 N 0 0 1.8529 -2.6394 0.0000 N 0 0 1.0678 -2.8901 0.0000 C 0 0 0.3540 -2.4668 0.0000 C 0 0 -0.3708 -2.8886 0.0000 C 0 0 -0.3716 -3.7136 0.0000 C 0 0 0.3523 -4.1368 0.0000 C 0 0 1.0671 -3.7151 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 6 4 1 1 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 6 6 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 6 15 1 0 11 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 M END > 430569 > 1 $$$$ SciTegic03261213292D 31 35 0 0 1 0 999 V2000 5.1010 -6.0062 0.0000 F 0 0 5.2087 -6.6596 0.0000 C 0 0 5.9833 -6.9516 0.0000 C 0 0 6.1177 -7.7684 0.0000 C 0 0 5.4776 -8.2932 0.0000 C 0 0 4.7031 -8.0011 0.0000 C 0 0 4.5711 -7.1831 0.0000 C 0 0 3.9050 -6.6910 0.0000 C 0 0 2 0 0 0 3.9070 -5.9340 0.0000 C 0 0 3.1793 -5.6959 0.0000 N 0 0 2.7375 -6.3077 0.0000 C 0 0 3.1913 -6.9124 0.0000 C 0 0 2 0 0 0 2.4654 -7.1552 0.0000 C 0 0 2.1947 -7.8701 0.0000 C 0 0 2.5911 -8.5159 0.0000 C 0 0 3.3587 -8.6291 0.0000 C 0 0 3.9069 -8.0948 0.0000 C 0 0 4.5291 -8.3218 0.0000 O 0 0 3.8318 -7.3336 0.0000 N 0 0 2.9193 -4.9103 0.0000 C 0 0 3.3598 -4.4159 0.0000 O 0 0 2.1084 -4.7421 0.0000 C 0 0 1.8481 -3.9558 0.0000 N 0 0 2.3352 -3.2938 0.0000 N 0 0 1.8529 -2.6393 0.0000 N 0 0 1.0679 -2.8901 0.0000 C 0 0 0.3540 -2.4668 0.0000 C 0 0 -0.3708 -2.8886 0.0000 C 0 0 -0.3717 -3.7136 0.0000 C 0 0 0.3523 -4.1369 0.0000 C 0 0 1.0670 -3.7151 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 8 7 1 1 8 9 1 0 9 10 1 0 10 11 1 0 12 11 1 6 8 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 12 19 1 0 10 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 23 31 1 0 26 31 1 0 M END > 432399 > 1 $$$$ SciTegic03261213292D 9 10 0 0 0 0 999 V2000 -0.3639 -2.8908 0.0000 C 0 0 -0.3641 -3.7108 0.0000 C 0 0 0.3558 -4.1310 0.0000 C 0 0 1.0660 -3.7112 0.0000 C 0 0 1.8461 -3.9614 0.0000 N 0 0 2.3262 -3.2914 0.0000 N 0 0 1.8464 -2.6412 0.0000 N 0 0 1.0662 -2.8912 0.0000 C 0 0 0.3562 -2.4710 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 4 8 1 0 8 9 2 0 1 9 1 0 M END > 480214 > 1 $$$$ SciTegic03261213292D 12 13 0 0 0 0 999 V2000 -1.6511 -2.8134 0.0000 O 0 0 -1.0817 -2.4811 0.0000 C 0 0 -1.0851 -1.8219 0.0000 O 0 0 -0.3659 -2.8901 0.0000 C 0 0 -0.3661 -3.7115 0.0000 C 0 0 0.3550 -4.1323 0.0000 C 0 0 1.0663 -3.7119 0.0000 C 0 0 1.8475 -3.9624 0.0000 N 0 0 2.3284 -3.2914 0.0000 N 0 0 1.8478 -2.6402 0.0000 N 0 0 1.0665 -2.8905 0.0000 C 0 0 0.3554 -2.4697 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 7 11 1 0 11 12 2 0 4 12 1 0 M END > 496395 > 1 $$$$ SciTegic03261213292D 11 12 0 0 0 0 999 V2000 2.0526 -4.5864 0.0000 O 0 0 1.8461 -3.9614 0.0000 N 0 0 2.3262 -3.2914 0.0000 N 0 0 1.8464 -2.6412 0.0000 N 0 0 1.0662 -2.8912 0.0000 C 0 0 0.3562 -2.4710 0.0000 C 0 0 -0.3639 -2.8908 0.0000 C 0 0 -0.3641 -3.7108 0.0000 C 0 0 -0.9350 -4.0386 0.0000 Cl 0 0 0.3558 -4.1310 0.0000 C 0 0 1.0660 -3.7112 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 2 11 1 0 5 11 1 0 M END > 504417 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 5.1096 -7.7711 0.0000 C 0 0 4.4519 -7.7176 0.0000 C 0 0 4.0769 -8.2607 0.0000 C 0 0 4.0986 -6.9717 0.0000 C 0 0 3.4409 -6.9183 0.0000 O 0 0 4.5675 -6.2925 0.0000 O 0 0 4.2144 -5.5466 0.0000 C 0 0 4.6833 -4.8675 0.0000 C 0 0 4.3302 -4.1215 0.0000 C 0 0 4.7979 -3.4420 0.0000 C 0 0 4.4434 -2.6971 0.0000 C 0 0 3.6210 -2.6317 0.0000 C 0 0 3.3371 -2.0360 0.0000 O 0 0 3.1552 -3.3092 0.0000 C 0 0 3.5078 -4.0560 0.0000 C 0 0 2.3298 -3.3054 0.0000 N 0 0 1.8503 -3.9583 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1324 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3683 -2.8910 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 9 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 18 23 1 0 23 24 2 0 16 24 1 0 M END > 506031 > 1 $$$$ SciTegic03261213292D 12 13 0 0 0 0 999 V2000 3.5609 -5.0456 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 M END > 508996 > 1 $$$$ SciTegic03261213292D 18 20 0 0 0 0 999 V2000 1.6663 -5.2379 0.0000 O 0 0 2.1062 -4.7459 0.0000 S 0 0 2.3122 -5.3729 0.0000 O 0 0 2.9141 -4.9150 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 2 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 2 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 M END > 511618 > 1 $$$$ SciTegic03261213292D 12 13 0 0 0 0 999 V2000 3.5593 -5.0446 0.0000 N 0 0 2.9138 -4.9109 0.0000 C 0 0 2.1065 -4.7437 0.0000 C 0 0 1.8475 -3.9624 0.0000 N 0 0 2.3284 -3.2914 0.0000 N 0 0 1.8478 -2.6402 0.0000 N 0 0 1.0665 -2.8905 0.0000 C 0 0 0.3554 -2.4697 0.0000 C 0 0 -0.3659 -2.8901 0.0000 C 0 0 -0.3661 -3.7115 0.0000 C 0 0 0.3550 -4.1323 0.0000 C 0 0 1.0663 -3.7119 0.0000 C 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 M END > 511794 > 1 $$$$ SciTegic03261213292D 17 19 0 0 0 0 999 V2000 4.6141 -4.7173 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.3373 -2.0359 0.0000 O 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 2 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 11 16 1 0 16 17 2 0 9 17 1 0 M END > 518146 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 4.6141 -4.7173 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.9131 -2.0182 0.0000 C 0 0 5.7358 -2.0847 0.0000 C 0 0 6.1111 -1.5418 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.3373 -2.0359 0.0000 O 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 4 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 2 11 1 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 14 19 1 0 19 20 2 0 12 20 1 0 M END > 521346 > 1 $$$$ SciTegic03261213292D 20 23 0 0 0 0 999 V2000 1.6669 -5.2332 0.0000 S 0 0 2.1047 -4.7416 0.0000 C 0 0 1.8461 -3.9614 0.0000 N 0 0 2.3263 -3.2914 0.0000 N 0 0 1.8464 -2.6412 0.0000 N 0 0 1.0662 -2.8912 0.0000 C 0 0 0.3562 -2.4709 0.0000 C 0 0 -0.3640 -2.8908 0.0000 C 0 0 -0.3642 -3.7108 0.0000 C 0 0 0.3558 -4.1311 0.0000 C 0 0 1.0660 -3.7112 0.0000 C 0 0 2.9109 -4.9085 0.0000 N 0 0 3.5088 -4.3516 0.0000 N 0 0 4.2102 -4.7528 0.0000 N 0 0 4.0526 -5.5566 0.0000 C 0 0 4.5524 -6.2131 0.0000 C 0 0 4.2190 -6.9772 0.0000 C 0 0 3.4045 -7.0725 0.0000 C 0 0 2.9035 -6.4062 0.0000 C 0 0 3.2381 -5.6521 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 2 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 526419 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 -5.9564 -0.3694 0.0000 O 0 0 -5.3874 -0.0349 0.0000 C 0 0 -4.6690 -0.4415 0.0000 N 0 0 -3.9575 -0.0230 0.0000 N 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8102 -0.4203 0.0000 C 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.6539 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 15 19 1 0 19 20 2 0 12 20 1 0 8 21 1 0 21 22 2 0 5 22 1 0 M END > 557267 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 7.9146 -6.8156 0.0000 C 0 0 7.4773 -7.3099 0.0000 O 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1208 -7.7629 0.0000 C 0 0 5.3126 -7.5972 0.0000 C 0 0 5.0519 -6.8146 0.0000 C 0 0 5.5996 -6.1975 0.0000 C 0 0 6.4077 -6.3631 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 3.8049 -7.1400 0.0000 O 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 574407 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 3.3503 -4.4116 0.0000 O 0 0 2.9116 -4.9041 0.0000 C 0 0 2.1038 -4.7365 0.0000 C 0 0 1.8444 -3.9534 0.0000 N 0 0 2.3297 -3.2939 0.0000 N 0 0 1.8493 -2.6419 0.0000 N 0 0 1.0673 -2.8916 0.0000 C 0 0 0.3562 -2.4700 0.0000 C 0 0 -0.3659 -2.8902 0.0000 C 0 0 -0.3668 -3.7120 0.0000 C 0 0 0.3544 -4.1337 0.0000 C 0 0 1.0664 -3.7134 0.0000 C 0 0 3.1708 -5.6873 0.0000 O 0 0 3.9787 -5.8549 0.0000 C 0 0 4.2380 -6.6382 0.0000 C 0 0 3.7992 -7.1307 0.0000 O 0 0 5.0458 -6.8058 0.0000 C 0 0 5.3057 -7.5867 0.0000 C 0 0 6.1214 -7.7490 0.0000 C 0 0 6.6676 -7.1334 0.0000 C 0 0 7.4738 -7.2989 0.0000 O 0 0 8.0201 -6.6833 0.0000 C 0 0 7.7602 -5.9024 0.0000 C 0 0 6.9540 -5.7369 0.0000 O 0 0 6.4078 -6.3525 0.0000 C 0 0 5.6016 -6.1870 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 20 25 1 0 25 26 2 0 17 26 1 0 M END > 574411 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 6.7449 -5.1186 0.0000 C 0 0 6.9543 -5.7445 0.0000 O 0 0 6.4077 -6.3631 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1208 -7.7629 0.0000 C 0 0 5.3126 -7.5972 0.0000 C 0 0 5.0519 -6.8146 0.0000 C 0 0 5.5996 -6.1975 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 3.8049 -7.1400 0.0000 O 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 574413 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 7.3149 -7.2784 0.0000 Br 0 0 6.6683 -7.1458 0.0000 C 0 0 6.1208 -7.7629 0.0000 C 0 0 5.3126 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.5996 -6.1975 0.0000 C 0 0 6.4077 -6.3631 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.8048 -7.1400 0.0000 O 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 574415 > 1 $$$$ SciTegic03261213292D 25 27 0 0 0 0 999 V2000 7.6870 -7.9358 0.0000 O 0 5 7.4773 -7.3099 0.0000 N 0 3 7.9146 -6.8156 0.0000 O 0 0 6.6683 -7.1458 0.0000 C 0 0 6.1208 -7.7629 0.0000 C 0 0 5.3126 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.5996 -6.1975 0.0000 C 0 0 6.4077 -6.3631 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.8048 -7.1400 0.0000 O 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M CHG 2 1 -1 2 1 M END > 574417 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 7.3149 -7.2784 0.0000 F 0 0 6.6683 -7.1458 0.0000 C 0 0 6.1208 -7.7629 0.0000 C 0 0 5.3126 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.5996 -6.1975 0.0000 C 0 0 6.4077 -6.3631 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.8048 -7.1400 0.0000 O 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 574419 > 1 $$$$ SciTegic03261213292D 25 27 0 0 0 0 999 V2000 7.6843 -7.9397 0.0000 C 0 0 7.4766 -7.3132 0.0000 O 0 0 6.6683 -7.1458 0.0000 C 0 0 6.1208 -7.7629 0.0000 C 0 0 5.3126 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.5996 -6.1975 0.0000 C 0 0 6.4077 -6.3631 0.0000 C 0 0 6.8457 -5.8695 0.0000 Br 0 0 4.2438 -6.6471 0.0000 C 0 0 3.8048 -7.1400 0.0000 O 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 6 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 574421 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 7.3149 -7.2784 0.0000 Cl 0 0 6.6683 -7.1458 0.0000 C 0 0 6.1208 -7.7629 0.0000 C 0 0 5.3126 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.5996 -6.1975 0.0000 C 0 0 6.4077 -6.3631 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.8048 -7.1400 0.0000 O 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 574425 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 7.3150 -7.2784 0.0000 Cl 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 6.8458 -5.8695 0.0000 Cl 0 0 4.2438 -6.6472 0.0000 C 0 0 3.8048 -7.1401 0.0000 O 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 5 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 574429 > 1 $$$$ SciTegic03261213292D 26 28 0 0 0 0 999 V2000 6.7298 -10.0857 0.0000 O 0 5 6.0840 -9.9499 0.0000 N 0 3 5.6435 -10.4414 0.0000 O 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.4908 -6.3217 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M CHG 2 1 -1 2 1 M END > 574431 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 6.0338 -9.7922 0.0000 F 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.4908 -6.3217 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 574433 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 2.7369 -6.1891 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.4908 -6.3217 0.0000 O 0 0 5.3116 -7.5980 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 M END > 574437 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 6.0338 -9.7922 0.0000 Cl 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.4908 -6.3217 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 574439 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 4.5802 -9.4891 0.0000 Br 0 0 5.0199 -8.9969 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.4908 -6.3217 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 574441 > 1 $$$$ SciTegic03261213292D 25 27 0 0 0 0 999 V2000 6.0338 -9.7922 0.0000 Cl 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 4.5802 -9.4891 0.0000 Cl 0 0 5.0520 -6.8146 0.0000 C 0 0 5.4908 -6.3217 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 5 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 574443 > 1 $$$$ SciTegic03261213292D 26 28 0 0 0 0 999 V2000 4.6739 -10.2386 0.0000 O 0 5 4.4687 -9.6113 0.0000 N 0 3 3.8227 -9.4756 0.0000 O 0 0 5.0199 -8.9969 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.4908 -6.3217 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M CHG 2 1 -1 2 1 M END > 574445 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 2.7320 -6.1799 0.0000 O 0 0 3.1708 -5.6874 0.0000 C 0 0 2.9115 -4.9042 0.0000 C 0 0 2.1037 -4.7366 0.0000 C 0 0 1.8444 -3.9533 0.0000 N 0 0 2.3297 -3.2939 0.0000 N 0 0 1.8493 -2.6419 0.0000 N 0 0 1.0673 -2.8917 0.0000 C 0 0 0.3561 -2.4700 0.0000 C 0 0 -0.3659 -2.8902 0.0000 C 0 0 -0.3668 -3.7120 0.0000 C 0 0 0.3544 -4.1338 0.0000 C 0 0 1.0664 -3.7135 0.0000 C 0 0 3.9787 -5.8549 0.0000 O 0 0 4.2380 -6.6382 0.0000 C 0 0 5.0459 -6.8058 0.0000 C 0 0 5.4847 -6.3132 0.0000 O 0 0 5.3052 -7.5889 0.0000 C 0 0 6.1108 -7.7573 0.0000 C 0 0 6.3658 -8.5489 0.0000 C 0 0 5.8171 -9.1623 0.0000 C 0 0 6.0742 -9.9442 0.0000 O 0 0 5.5254 -10.5576 0.0000 C 0 0 4.7199 -10.3892 0.0000 C 0 0 4.4628 -9.6073 0.0000 O 0 0 5.0115 -8.9939 0.0000 C 0 0 4.7545 -8.2121 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 21 26 1 0 26 27 2 0 18 27 1 0 M END > 574447 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 2.7360 -6.1877 0.0000 O 0 0 3.1746 -5.6950 0.0000 C 0 0 2.9151 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 3.9826 -5.8623 0.0000 N 0 0 4.2421 -6.6455 0.0000 N 0 0 5.0499 -6.8128 0.0000 C 0 0 5.3095 -7.5959 0.0000 C 0 0 6.1166 -7.7643 0.0000 C 0 0 6.3744 -8.5476 0.0000 C 0 0 5.8251 -9.1624 0.0000 C 0 0 5.0179 -8.9941 0.0000 N 0 0 4.7601 -8.2109 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 M END > 588921 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 4.5802 -9.4891 0.0000 Br 0 0 5.0199 -8.9969 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 6 23 2 0 2 23 1 0 M END > 588931 > 1 $$$$ SciTegic03261213292D 15 16 0 0 0 0 999 V2000 4.1900 -6.4885 0.0000 N 0 0 3.9824 -5.8622 0.0000 N 0 0 3.1746 -5.6949 0.0000 C 0 0 2.7359 -6.1876 0.0000 O 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 M END > 588937 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 2.7360 -6.1877 0.0000 O 0 0 3.1746 -5.6950 0.0000 C 0 0 2.9151 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 3.9826 -5.8623 0.0000 N 0 0 4.2421 -6.6455 0.0000 N 0 0 5.0499 -6.8128 0.0000 C 0 0 5.3095 -7.5959 0.0000 C 0 0 6.0909 -7.8363 0.0000 C 0 0 6.0940 -8.6609 0.0000 C 0 0 5.3108 -8.9187 0.0000 C 0 0 4.8236 -8.2534 0.0000 S 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 17 21 1 0 M END > 589215 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 4.1123 -8.0874 0.0000 O 0 0 4.7600 -8.2206 0.0000 C 0 0 5.0223 -9.0028 0.0000 C 0 0 5.8403 -9.1637 0.0000 C 0 0 6.3864 -8.5453 0.0000 C 0 0 7.1950 -8.7093 0.0000 C 0 0 7.7411 -8.0910 0.0000 C 0 0 7.4788 -7.3088 0.0000 C 0 0 6.6702 -7.1448 0.0000 C 0 0 6.1241 -7.7631 0.0000 C 0 0 5.3156 -7.5991 0.0000 C 0 0 5.0557 -6.8141 0.0000 C 0 0 4.2459 -6.6461 0.0000 N 0 0 3.9860 -5.8610 0.0000 N 0 0 3.1763 -5.6930 0.0000 C 0 0 2.7363 -6.1867 0.0000 O 0 0 2.9163 -4.9079 0.0000 C 0 0 2.1065 -4.7400 0.0000 C 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3331 -3.2938 0.0000 N 0 0 1.8515 -2.6403 0.0000 N 0 0 1.0677 -2.8907 0.0000 C 0 0 0.3549 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7129 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 2 0 2 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 M END > 589217 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 4.1635 -8.2630 0.0000 C 0 0 4.8232 -8.2586 0.0000 C 0 0 5.3038 -8.9104 0.0000 N 0 0 6.0857 -8.6602 0.0000 C 0 0 6.7970 -9.0815 0.0000 C 0 0 7.5188 -8.6610 0.0000 C 0 0 7.5193 -7.8392 0.0000 C 0 0 6.7979 -7.4179 0.0000 C 0 0 6.0862 -7.8384 0.0000 C 0 0 5.3045 -7.5874 0.0000 C 0 0 5.0456 -6.8055 0.0000 C 0 0 4.2378 -6.6380 0.0000 N 0 0 3.9786 -5.8548 0.0000 N 0 0 3.1707 -5.6873 0.0000 C 0 0 2.7320 -6.1798 0.0000 O 0 0 2.9115 -4.9041 0.0000 C 0 0 2.1037 -4.7364 0.0000 C 0 0 1.8444 -3.9533 0.0000 N 0 0 2.3296 -3.2939 0.0000 N 0 0 1.8493 -2.6419 0.0000 N 0 0 1.0673 -2.8917 0.0000 C 0 0 0.3562 -2.4700 0.0000 C 0 0 -0.3658 -2.8902 0.0000 C 0 0 -0.3668 -3.7120 0.0000 C 0 0 0.3544 -4.1337 0.0000 C 0 0 1.0664 -3.7135 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 2 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 589223 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 2.7363 -6.1867 0.0000 O 0 0 3.1763 -5.6930 0.0000 C 0 0 2.9163 -4.9079 0.0000 C 0 0 2.1065 -4.7400 0.0000 C 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3331 -3.2938 0.0000 N 0 0 1.8515 -2.6403 0.0000 N 0 0 1.0677 -2.8907 0.0000 C 0 0 0.3549 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7129 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 3.9860 -5.8610 0.0000 N 0 0 4.2459 -6.6461 0.0000 N 0 0 5.0557 -6.8141 0.0000 C 0 0 5.3156 -7.5991 0.0000 C 0 0 4.7600 -8.2206 0.0000 C 0 0 5.0223 -9.0028 0.0000 C 0 0 5.8403 -9.1637 0.0000 C 0 0 6.3864 -8.5453 0.0000 C 0 0 7.1950 -8.7093 0.0000 C 0 0 7.7411 -8.0910 0.0000 C 0 0 7.4788 -7.3088 0.0000 C 0 0 6.6702 -7.1448 0.0000 C 0 0 6.1241 -7.7631 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 17 26 1 0 21 26 1 0 M END > 589295 > 1 $$$$ SciTegic03261213292D 25 27 0 0 0 0 999 V2000 6.7298 -10.0857 0.0000 O 0 5 6.0840 -9.9499 0.0000 N 0 3 5.6435 -10.4414 0.0000 O 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 7 24 1 0 24 25 2 0 4 25 1 0 M CHG 2 1 -1 2 1 M END > 589419 > 1 $$$$ SciTegic03261213292D 25 27 0 0 0 0 999 V2000 4.6739 -10.2386 0.0000 O 0 5 4.4687 -9.6113 0.0000 N 0 3 3.8227 -9.4756 0.0000 O 0 0 5.0199 -8.9969 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 8 25 2 0 4 25 1 0 M CHG 2 1 -1 2 1 M END > 589421 > 1 $$$$ SciTegic03261213292D 25 27 0 0 0 0 999 V2000 5.6435 -10.4414 0.0000 C 0 0 6.0840 -9.9499 0.0000 N 0 0 6.7298 -10.0857 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 7 24 1 0 24 25 2 0 4 25 1 0 M END > 589459 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 2.7369 -6.1891 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2437 -6.6471 0.0000 N 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 M END > 589501 > 1 $$$$ SciTegic03261213292D 25 28 0 0 0 0 999 V2000 2.7360 -6.1876 0.0000 O 0 0 3.1746 -5.6950 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.9824 -5.8623 0.0000 N 0 0 4.2420 -6.6454 0.0000 N 0 0 5.0498 -6.8128 0.0000 C 0 0 5.3093 -7.5958 0.0000 C 0 0 4.8243 -8.2554 0.0000 C 0 0 5.3048 -8.9072 0.0000 N 0 0 6.0868 -8.6572 0.0000 C 0 0 6.7981 -9.0787 0.0000 C 0 0 7.5200 -8.6582 0.0000 C 0 0 7.5206 -7.8364 0.0000 C 0 0 6.7993 -7.4150 0.0000 C 0 0 6.0874 -7.8354 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 589521 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 6.3656 -4.3502 0.0000 Br 0 0 6.3653 -5.0098 0.0000 C 0 0 7.0778 -5.4193 0.0000 C 0 0 7.0832 -6.2547 0.0000 C 0 0 6.3637 -6.6618 0.0000 C 0 0 6.1913 -7.4644 0.0000 N 0 0 5.3695 -7.5469 0.0000 C 0 0 5.0367 -8.1164 0.0000 O 0 0 5.0445 -6.8053 0.0000 C 0 0 4.2378 -6.6380 0.0000 N 0 0 3.9785 -5.8548 0.0000 N 0 0 3.1707 -5.6872 0.0000 C 0 0 2.7319 -6.1797 0.0000 O 0 0 2.9115 -4.9040 0.0000 C 0 0 2.1036 -4.7365 0.0000 C 0 0 1.8444 -3.9533 0.0000 N 0 0 2.3297 -3.2938 0.0000 N 0 0 1.8492 -2.6419 0.0000 N 0 0 1.0673 -2.8917 0.0000 C 0 0 0.3561 -2.4700 0.0000 C 0 0 -0.3659 -2.8901 0.0000 C 0 0 -0.3667 -3.7120 0.0000 C 0 0 0.3544 -4.1336 0.0000 C 0 0 1.0665 -3.7135 0.0000 C 0 0 5.6512 -6.2523 0.0000 C 0 0 5.6408 -5.4257 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 9 25 1 0 5 25 1 0 25 26 2 0 2 26 1 0 M END > 589557 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 6.0338 -9.7922 0.0000 O 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 5 22 1 0 22 23 2 0 2 23 1 0 M END > 589581 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 6.0338 -9.7922 0.0000 Cl 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 5 22 1 0 22 23 2 0 2 23 1 0 M END > 589593 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 6.0338 -9.7922 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 5 22 1 0 22 23 2 0 2 23 1 0 M END > 589925 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 2.7360 -6.1877 0.0000 O 0 0 3.1746 -5.6950 0.0000 C 0 0 2.9151 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 3.9826 -5.8623 0.0000 N 0 0 4.2421 -6.6455 0.0000 N 0 0 5.0499 -6.8128 0.0000 C 0 0 5.3095 -7.5959 0.0000 C 0 0 6.0909 -7.8363 0.0000 O 0 0 6.0940 -8.6609 0.0000 C 0 0 5.3108 -8.9187 0.0000 C 0 0 4.8236 -8.2534 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 17 21 2 0 M END > 589927 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 7.3164 -7.2878 0.0000 C 0 0 6.6705 -7.1521 0.0000 O 0 0 6.1192 -7.7665 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 589949 > 1 $$$$ SciTegic03261213292D 25 28 0 0 0 0 999 V2000 2.7359 -6.1876 0.0000 O 0 0 3.1746 -5.6949 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.9824 -5.8622 0.0000 N 0 0 4.2420 -6.6454 0.0000 N 0 0 5.0498 -6.8128 0.0000 C 0 0 5.3780 -7.5628 0.0000 C 0 0 5.0482 -8.1341 0.0000 O 0 0 6.1829 -7.4730 0.0000 N 0 0 6.3578 -6.6710 0.0000 C 0 0 7.0786 -6.2662 0.0000 C 0 0 7.0760 -5.4308 0.0000 C 0 0 6.3649 -5.0189 0.0000 C 0 0 5.6390 -5.4324 0.0000 C 0 0 5.6466 -6.2591 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 16 25 1 0 20 25 1 0 M END > 589951 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 2.7360 -6.1877 0.0000 O 0 0 3.1746 -5.6950 0.0000 C 0 0 2.9151 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 3.9826 -5.8623 0.0000 N 0 0 4.2421 -6.6455 0.0000 N 0 0 5.0499 -6.8128 0.0000 C 0 0 5.3095 -7.5959 0.0000 C 0 0 6.1166 -7.7643 0.0000 C 0 0 6.3744 -8.5476 0.0000 C 0 0 5.8251 -9.1624 0.0000 N 0 0 5.0179 -8.9941 0.0000 C 0 0 4.7601 -8.2109 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 M END > 590133 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 4.5802 -9.4891 0.0000 O 0 0 5.0199 -8.9969 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 6 23 2 0 2 23 1 0 M END > 590135 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 4.1159 -8.0786 0.0000 Cl 0 0 4.7620 -8.2133 0.0000 C 0 0 5.0199 -8.9970 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 6.5590 -7.2744 0.0000 Cl 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 2 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 604409 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 2.7360 -6.1877 0.0000 O 0 0 3.1746 -5.6950 0.0000 C 0 0 2.9151 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 3.9826 -5.8623 0.0000 N 0 0 4.2421 -6.6455 0.0000 N 0 0 5.0499 -6.8128 0.0000 C 0 0 5.3095 -7.5959 0.0000 C 0 0 6.1166 -7.7643 0.0000 C 0 0 6.3744 -8.5476 0.0000 C 0 0 5.8251 -9.1624 0.0000 C 0 0 5.0179 -8.9941 0.0000 C 0 0 4.7601 -8.2109 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 M END > 604411 > 1 $$$$ SciTegic03261213292D 10 11 0 0 0 0 999 V2000 2.0526 -4.5864 0.0000 C 0 0 1.8461 -3.9614 0.0000 N 0 0 2.3262 -3.2914 0.0000 N 0 0 1.8464 -2.6412 0.0000 N 0 0 1.0662 -2.8912 0.0000 C 0 0 0.3562 -2.4710 0.0000 C 0 0 -0.3639 -2.8908 0.0000 C 0 0 -0.3641 -3.7108 0.0000 C 0 0 0.3558 -4.1310 0.0000 C 0 0 1.0660 -3.7112 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 M END > 617049 > 1 $$$$ SciTegic03261213292D 10 11 0 0 0 0 999 V2000 -0.9346 -2.5628 0.0000 N 0 0 -0.3639 -2.8908 0.0000 C 0 0 -0.3641 -3.7108 0.0000 C 0 0 0.3558 -4.1310 0.0000 C 0 0 1.0660 -3.7112 0.0000 C 0 0 1.8461 -3.9614 0.0000 N 0 0 2.3262 -3.2914 0.0000 N 0 0 1.8464 -2.6412 0.0000 N 0 0 1.0662 -2.8912 0.0000 C 0 0 0.3562 -2.4710 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 5 9 1 0 9 10 2 0 2 10 1 0 M END > 617615 > 1 $$$$ SciTegic03261213292D 15 16 0 0 0 0 999 V2000 4.1900 -6.4885 0.0000 C 0 0 3.9824 -5.8623 0.0000 C 0 0 3.1746 -5.6950 0.0000 O 0 0 2.9150 -4.9119 0.0000 C 0 0 3.3537 -4.4192 0.0000 O 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 M END > 620403 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 4.3231 -4.6203 0.0000 Cl 0 0 4.5316 -5.2465 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 4.2447 -6.6464 0.0000 C 0 0 3.8066 -7.1400 0.0000 Cl 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 623402 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 3.0514 -7.1335 0.0000 O 0 5 3.6981 -7.2649 0.0000 N 0 3 3.9076 -7.8907 0.0000 O 0 0 4.2447 -6.6463 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M CHG 2 1 -1 2 1 M END > 624156 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 5.6799 -4.1777 0.0000 C 0 0 5.8870 -4.8044 0.0000 C 0 0 6.5332 -4.9382 0.0000 O 0 0 5.3374 -5.4202 0.0000 N 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 8 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 636330 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 7.3150 -7.2784 0.0000 Cl 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 4.8746 -8.0909 0.0000 Cl 0 0 6.1209 -7.7629 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 5 21 1 0 21 22 1 0 21 23 2 0 2 23 1 0 M END > 637838 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 7.4774 -7.3099 0.0000 O 0 0 8.0243 -6.6917 0.0000 C 0 0 8.8334 -6.8558 0.0000 C 0 0 9.3809 -6.2387 0.0000 C 0 0 10.1891 -6.4044 0.0000 C 0 0 10.4497 -7.1872 0.0000 C 0 0 9.9022 -7.8043 0.0000 C 0 0 9.0940 -7.6386 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 19 28 1 0 28 29 2 0 16 29 1 0 M END > 637840 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 6.8458 -5.8695 0.0000 Br 0 0 6.4078 -6.3632 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 6 22 2 0 2 22 1 0 M END > 637842 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 4.8746 -8.0909 0.0000 F 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 637852 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 4.9756 -8.8417 0.0000 C 0 0 4.7661 -8.2158 0.0000 O 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 6.8458 -5.8695 0.0000 Br 0 0 5.5997 -6.1975 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 3 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 637862 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0519 -6.8146 0.0000 C 0 0 5.3126 -7.5972 0.0000 C 0 0 6.1208 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 N 0 0 6.4077 -6.3631 0.0000 C 0 0 5.5996 -6.1975 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 M END > 637872 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 7.3150 -7.2784 0.0000 F 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 5 21 1 0 21 22 2 0 2 22 1 0 M END > 637876 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 8.6712 -6.8229 0.0000 C 0 0 8.0243 -6.6917 0.0000 C 0 0 7.4774 -7.3099 0.0000 O 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 7 23 1 0 23 24 2 0 4 24 1 0 M END > 637878 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 4.8746 -8.0909 0.0000 O 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 6.8458 -5.8695 0.0000 Br 0 0 5.5997 -6.1975 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 2 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 637880 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 4.8746 -8.0909 0.0000 Br 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 637900 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 6.9544 -5.7446 0.0000 O 0 0 6.6925 -4.9618 0.0000 C 0 0 7.2379 -4.3428 0.0000 C 0 0 6.9746 -3.5609 0.0000 C 0 0 6.1658 -3.3981 0.0000 C 0 0 5.6204 -4.0171 0.0000 C 0 0 5.8838 -4.7989 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 20 28 2 0 16 28 1 0 M END > 637904 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 M END > 637908 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 7.9147 -6.8157 0.0000 C 0 0 7.4774 -7.3099 0.0000 O 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 6 22 1 0 22 23 2 0 3 23 1 0 M END > 637910 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 7.9147 -6.8157 0.0000 C 0 0 7.4774 -7.3099 0.0000 N 0 0 7.6870 -7.9358 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 7 23 1 0 23 24 2 0 4 24 1 0 M END > 637912 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 5.9413 -9.0397 0.0000 C 0 0 6.3800 -8.5467 0.0000 O 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 7.3150 -7.2784 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 5 21 2 0 21 22 1 0 22 23 2 0 3 23 1 0 23 24 1 0 M END > 637914 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 7.3150 -7.2784 0.0000 Br 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 5 21 1 0 21 22 2 0 2 22 1 0 M END > 637920 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 7.6011 -5.8759 0.0000 O 0 5 6.9544 -5.7446 0.0000 N 0 3 6.7450 -5.1186 0.0000 O 0 0 6.4078 -6.3632 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 8 24 2 0 4 24 1 0 M CHG 2 1 -1 2 1 M END > 637922 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 3.3538 -4.4193 0.0000 O 0 0 2.9152 -4.9120 0.0000 C 0 0 2.1073 -4.7447 0.0000 C 0 0 1.8481 -3.9629 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8902 0.0000 C 0 0 0.3551 -2.4691 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7118 0.0000 C 0 0 0.3547 -4.1329 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1747 -5.6952 0.0000 N 0 0 3.9826 -5.8625 0.0000 N 0 0 4.2422 -6.6456 0.0000 C 0 0 5.0501 -6.8130 0.0000 C 0 0 5.3792 -7.5614 0.0000 C 0 0 6.1986 -7.4692 0.0000 C 0 0 6.3642 -6.6614 0.0000 C 0 0 5.6472 -6.2543 0.0000 S 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 16 20 1 0 M END > 637924 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 7.6870 -7.9358 0.0000 O 0 5 7.4774 -7.3099 0.0000 N 0 3 7.9147 -6.8157 0.0000 O 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 7 23 1 0 23 24 2 0 4 24 1 0 M CHG 2 1 -1 2 1 M END > 637930 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 3.3549 -4.4198 0.0000 O 0 0 2.9160 -4.9126 0.0000 C 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 3.9838 -5.8634 0.0000 N 0 0 4.2436 -6.6470 0.0000 C 0 0 5.0518 -6.8144 0.0000 C 0 0 5.3114 -7.5978 0.0000 C 0 0 6.1196 -7.7652 0.0000 C 0 0 6.3803 -8.5479 0.0000 C 0 0 7.1885 -8.7135 0.0000 C 0 0 7.7360 -8.0965 0.0000 C 0 0 7.4754 -7.3138 0.0000 C 0 0 6.6673 -7.1481 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 M END > 637932 > 1 $$$$ SciTegic03261213292D 22 25 0 0 0 0 999 V2000 3.3497 -4.4174 0.0000 O 0 0 2.9118 -4.9093 0.0000 C 0 0 2.1052 -4.7422 0.0000 C 0 0 1.8465 -3.9617 0.0000 N 0 0 2.3269 -3.2914 0.0000 N 0 0 1.8468 -2.6409 0.0000 N 0 0 1.0663 -2.8910 0.0000 C 0 0 0.3560 -2.4706 0.0000 C 0 0 -0.3646 -2.8906 0.0000 C 0 0 -0.3648 -3.7110 0.0000 C 0 0 0.3556 -4.1314 0.0000 C 0 0 1.0661 -3.7114 0.0000 C 0 0 3.1709 -5.6910 0.0000 N 0 0 3.9774 -5.8581 0.0000 C 0 0 4.2989 -6.5935 0.0000 N 0 0 5.1144 -6.5131 0.0000 C 0 0 5.7206 -7.0732 0.0000 C 0 0 6.5132 -6.8139 0.0000 C 0 0 6.6858 -6.0118 0.0000 C 0 0 6.0698 -5.4495 0.0000 C 0 0 5.2870 -5.7109 0.0000 C 0 0 4.5766 -5.3023 0.0000 S 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 21 22 1 0 14 22 1 0 M END > 643173 > 1 $$$$ SciTegic03261213292D 13 14 0 0 0 0 999 V2000 3.3537 -4.4192 0.0000 O 0 0 2.9150 -4.9119 0.0000 C 0 0 3.1226 -5.5380 0.0000 O 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 M END > 653349 > 1 $$$$ SciTegic03261213292D 26 28 0 0 0 0 999 V2000 8.6712 -6.8229 0.0000 C 0 0 8.0243 -6.6917 0.0000 C 0 0 7.4774 -7.3099 0.0000 N 0 0 7.7411 -8.0921 0.0000 C 0 0 8.3881 -8.2226 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 9 25 1 0 25 26 2 0 6 26 1 0 M END > 654571 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 4.9756 -8.8417 0.0000 C 0 0 4.7661 -8.2158 0.0000 O 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 654573 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 3.8048 -7.1401 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 7.3150 -7.2784 0.0000 Cl 0 0 6.4078 -6.3632 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 16 1 0 11 16 1 0 2 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 17 23 1 0 M END > 654579 > 1 $$$$ SciTegic03261213292D 25 27 0 0 0 0 999 V2000 3.8048 -7.1401 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 7.4774 -7.3099 0.0000 N 0 3 7.9147 -6.8157 0.0000 O 0 0 7.6870 -7.9358 0.0000 O 0 5 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 16 1 0 11 16 1 0 2 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 20 23 1 0 23 24 2 0 23 25 1 0 M CHG 2 23 1 25 -1 M END > 654583 > 1 $$$$ SciTegic03261213292D 25 27 0 0 0 0 999 V2000 3.8048 -7.1401 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.9544 -5.7446 0.0000 N 0 3 6.7450 -5.1186 0.0000 O 0 0 7.6011 -5.8759 0.0000 O 0 5 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 16 1 0 11 16 1 0 2 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 23 25 1 0 M CHG 2 23 1 25 -1 M END > 654585 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 3.8048 -7.1401 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3127 -7.5973 0.0000 C 0 0 6.1209 -7.7630 0.0000 C 0 0 6.6684 -7.1459 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 7.4770 -7.3116 0.0000 C 0 0 7.7389 -8.0940 0.0000 C 0 0 8.5474 -8.2584 0.0000 C 0 0 9.0939 -7.6404 0.0000 C 0 0 8.8321 -6.8581 0.0000 C 0 0 8.0236 -6.6936 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 16 1 0 11 16 1 0 2 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 20 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 M END > 654593 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 3.8049 -7.1400 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.0519 -6.8146 0.0000 C 0 0 5.3126 -7.5972 0.0000 C 0 0 6.1208 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4077 -6.3631 0.0000 N 0 0 5.5996 -6.1975 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 16 1 0 11 16 1 0 2 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 M END > 654603 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 3.8048 -7.1401 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 7.3150 -7.2784 0.0000 Cl 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 4.8746 -8.0909 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 16 1 0 11 16 1 0 2 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 17 23 1 0 23 24 1 0 M END > 654615 > 1 $$$$ SciTegic03261213292D 26 28 0 0 0 0 999 V2000 8.3827 -8.2307 0.0000 C 0 0 7.7363 -8.0969 0.0000 C 0 0 7.4767 -7.3132 0.0000 O 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 6.9544 -5.7446 0.0000 O 0 0 6.7450 -5.1186 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 7 23 1 0 23 24 2 0 4 24 1 0 24 25 1 0 25 26 1 0 M END > 654621 > 1 $$$$ SciTegic03261213292D 18 20 0 0 0 0 999 V2000 -1.6539 -2.8128 0.0000 O 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.0881 -1.6548 0.0000 O 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.8102 -0.4203 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 2 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 13 17 1 0 17 18 2 0 10 18 1 0 M END > 25573981 > 1 $$$$ SciTegic03261213292D 16 18 0 0 0 0 999 V2000 -0.9395 -2.5609 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 5 9 1 0 9 10 1 0 2 10 2 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 M END > 666651 > 1 $$$$ SciTegic03261213292D 18 20 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6208 -3.5091 0.0000 O 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9414 -2.5637 0.0000 N 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 11 17 1 0 17 18 2 0 9 18 1 0 M END > 666655 > 1 $$$$ SciTegic03261213292D 17 19 0 0 0 0 999 V2000 -0.9395 -2.5609 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 4.6287 -4.6785 0.0000 Cl 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 5 9 1 0 9 10 1 0 2 10 2 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 11 17 1 0 M END > 666661 > 1 $$$$ SciTegic03261213292D 17 19 0 0 0 0 999 V2000 -0.9395 -2.5609 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 Cl 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 5 9 1 0 9 10 1 0 2 10 2 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 11 17 1 0 M END > 666665 > 1 $$$$ SciTegic03261213292D 20 23 0 0 0 0 999 V2000 -0.9418 -2.5596 0.0000 N 0 0 -0.3685 -2.8890 0.0000 C 0 0 -0.3685 -3.7128 0.0000 C 0 0 0.3547 -4.1348 0.0000 C 0 0 1.0681 -3.7129 0.0000 C 0 0 1.8516 -3.9642 0.0000 N 0 0 2.3226 -3.2921 0.0000 N 0 0 1.8519 -2.6381 0.0000 N 0 0 1.0682 -2.8891 0.0000 C 0 0 0.3548 -2.4672 0.0000 C 0 0 3.1495 -3.2846 0.0000 C 0 0 3.5577 -2.5578 0.0000 C 0 0 4.3827 -2.5528 0.0000 C 0 0 4.7996 -3.2747 0.0000 C 0 0 4.3913 -3.9916 0.0000 C 0 0 4.8082 -4.7035 0.0000 C 0 0 4.3999 -5.4204 0.0000 C 0 0 3.5749 -5.4253 0.0000 C 0 0 3.1580 -4.7134 0.0000 C 0 0 3.5663 -3.9965 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 5 9 1 0 9 10 1 0 2 10 2 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 11 20 1 0 15 20 1 0 M END > 666683 > 1 $$$$ SciTegic03261213292D 24 28 0 0 0 0 999 V2000 3.8592 -5.6126 0.0000 C 0 0 3.2028 -5.5464 0.0000 C 0 0 2.9195 -4.9041 0.0000 N 0 0 2.1133 -4.7330 0.0000 C 0 0 1.5691 -5.3831 0.0000 C 0 0 0.7421 -5.4034 0.0000 C 0 0 0.0683 -4.9235 0.0000 C 0 0 -0.5938 -5.4364 0.0000 C 0 0 -0.3206 -6.1935 0.0000 C 0 0 0.5192 -6.1728 0.0000 C 0 0 1.1803 -6.6529 0.0000 S 0 0 1.8425 -6.1401 0.0000 C 0 0 2.6614 -6.3109 0.0000 N 0 0 1.8442 -3.9531 0.0000 N 0 0 2.3299 -3.2939 0.0000 N 0 0 1.8495 -2.6419 0.0000 N 0 0 1.0673 -2.8917 0.0000 C 0 0 0.3562 -2.4700 0.0000 C 0 0 -0.3660 -2.8902 0.0000 C 0 0 -0.9377 -2.5610 0.0000 C 0 0 -0.3668 -3.7121 0.0000 C 0 0 -0.9391 -4.0401 0.0000 C 0 0 0.3544 -4.1337 0.0000 C 0 0 1.0664 -3.7135 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 6 10 2 0 10 11 1 0 11 12 1 0 5 12 1 0 12 13 2 0 2 13 1 0 4 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 14 24 1 0 17 24 1 0 M END > 684071 > 1 $$$$ SciTegic03261213292D 22 26 0 0 0 0 999 V2000 3.8528 -5.6076 0.0000 C 0 0 3.1978 -5.5416 0.0000 C 0 0 2.9152 -4.9007 0.0000 N 0 0 2.1107 -4.7300 0.0000 C 0 0 1.5677 -5.3785 0.0000 C 0 0 0.7425 -5.3989 0.0000 C 0 0 0.0701 -4.9200 0.0000 C 0 0 -0.5906 -5.4318 0.0000 C 0 0 -0.3179 -6.1873 0.0000 C 0 0 0.5200 -6.1666 0.0000 C 0 0 1.1797 -6.6458 0.0000 S 0 0 1.8404 -6.1341 0.0000 C 0 0 2.6577 -6.3045 0.0000 N 0 0 1.8421 -3.9517 0.0000 N 0 0 2.3268 -3.2939 0.0000 N 0 0 1.8474 -2.6433 0.0000 N 0 0 1.0670 -2.8925 0.0000 C 0 0 0.3573 -2.4717 0.0000 C 0 0 -0.3633 -2.8911 0.0000 C 0 0 -0.3641 -3.7112 0.0000 C 0 0 0.3556 -4.1319 0.0000 C 0 0 1.0661 -3.7127 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 6 10 2 0 10 11 1 0 11 12 1 0 5 12 1 0 12 13 2 0 2 13 1 0 4 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 685125 > 1 $$$$ SciTegic03261213292D 24 26 0 0 1 0 999 V2000 1.6689 -5.2382 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3549 -4.4198 0.0000 O 0 0 3.1757 -5.6961 0.0000 N 0 0 3.9840 -5.8635 0.0000 N 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0519 -6.8145 0.0000 C 0 0 5.3812 -7.5632 0.0000 C 0 0 6.2010 -7.4710 0.0000 C 0 0 6.3666 -6.6629 0.0000 C 0 0 5.6492 -6.2556 0.0000 S 0 0 7.1163 -6.3207 0.0000 N 0 3 7.1794 -5.6637 0.0000 O 0 0 7.6536 -6.7038 0.0000 O 0 5 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 8 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 2 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M CHG 2 13 1 15 -1 M END > 695424 > 1 $$$$ SciTegic03261213292D 23 25 0 0 1 0 999 V2000 1.6689 -5.2383 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 4.8746 -8.0909 0.0000 F 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 13 14 1 0 2 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 695448 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 4.8746 -8.0909 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 700674 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 6.7450 -5.1186 0.0000 C 0 0 6.9544 -5.7446 0.0000 O 0 0 6.4078 -6.3632 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 7 23 2 0 3 23 1 0 M END > 700688 > 1 $$$$ SciTegic03261213292D 24 27 0 0 0 0 999 V2000 3.3537 -4.4192 0.0000 O 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1746 -5.6950 0.0000 N 0 0 3.9824 -5.8623 0.0000 N 0 0 4.2420 -6.6454 0.0000 C 0 0 5.0249 -6.8848 0.0000 C 0 0 5.5543 -6.4911 0.0000 O 0 0 5.0288 -7.6946 0.0000 N 0 0 4.2523 -7.9611 0.0000 C 0 0 3.9335 -8.7238 0.0000 C 0 0 3.1035 -8.8178 0.0000 C 0 0 2.6122 -8.1590 0.0000 C 0 0 2.9390 -7.3902 0.0000 C 0 0 3.7610 -7.3023 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 15 24 1 0 19 24 1 0 M END > 700702 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 5.4908 -6.3217 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.0199 -8.9970 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 6.5590 -7.2744 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 23 24 1 0 M END > 701506 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 4.1159 -8.0786 0.0000 F 0 0 4.7620 -8.2133 0.0000 C 0 0 5.0199 -8.9970 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 6.5590 -7.2744 0.0000 Cl 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 2 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 701512 > 1 $$$$ SciTegic03261213292D 11 12 0 0 0 0 999 V2000 -1.0863 -1.8210 0.0000 C 0 0 -1.0829 -2.4806 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 6 10 1 0 10 11 2 0 3 11 1 0 M END > 704461 > 1 $$$$ SciTegic03261213292D 19 21 0 0 0 0 999 V2000 3.8997 -5.6952 0.0000 F 0 0 3.2451 -5.6110 0.0000 C 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.5262 -6.6864 0.0000 F 0 0 1.6086 -5.4004 0.0000 C 0 0 0.9540 -5.3159 0.0000 F 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.3266 -4.3243 0.0000 F 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 2 9 1 0 9 10 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 M END > 710183 > 1 $$$$ SciTegic03261213292D 22 25 0 0 0 0 999 V2000 0.3276 -7.5546 0.0000 F 0 0 0.5904 -6.9495 0.0000 C 0 0 0.1976 -6.4195 0.0000 F 0 0 -0.0650 -7.0245 0.0000 F 0 0 1.4086 -6.8554 0.0000 C 0 0 1.9688 -7.4623 0.0000 N 0 0 2.7041 -7.1230 0.0000 N 0 0 2.6169 -6.3069 0.0000 C 0 0 3.1731 -5.6951 0.0000 C 0 0 2.9069 -4.9033 0.0000 C 0 0 2.1021 -4.7370 0.0000 C 0 0 1.5438 -5.3585 0.0000 N 0 0 1.8121 -6.1406 0.0000 N 0 0 1.8444 -3.9533 0.0000 N 0 0 2.3296 -3.2938 0.0000 N 0 0 1.8492 -2.6420 0.0000 N 0 0 1.0673 -2.8917 0.0000 C 0 0 0.3561 -2.4700 0.0000 C 0 0 -0.3659 -2.8902 0.0000 C 0 0 -0.3668 -3.7119 0.0000 C 0 0 0.3545 -4.1337 0.0000 C 0 0 1.0665 -3.7135 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 5 13 1 0 8 13 1 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 711209 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 1.5262 -6.6864 0.0000 F 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 0.9540 -5.3159 0.0000 F 0 0 2.1077 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.3266 -4.3243 0.0000 F 0 0 3.2451 -5.6110 0.0000 C 0 0 3.8997 -5.6952 0.0000 F 0 0 2.7448 -6.2669 0.0000 C 0 0 2.9991 -6.8759 0.0000 Cl 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 2 0 2 10 1 0 10 11 1 0 5 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 711228 > 1 $$$$ SciTegic03261213292D 13 14 0 0 0 0 999 V2000 2.0551 -4.5892 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 -1.0846 -2.4835 0.0000 C 0 0 -1.6533 -2.8178 0.0000 O 0 0 -1.0900 -1.8239 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 M END > 720619 > 1 $$$$ SciTegic03261213292D 12 13 0 0 0 0 999 V2000 2.0544 -4.5884 0.0000 C 0 0 1.8475 -3.9624 0.0000 N 0 0 2.3284 -3.2914 0.0000 N 0 0 1.8478 -2.6402 0.0000 N 0 0 1.0665 -2.8905 0.0000 C 0 0 0.3554 -2.4697 0.0000 C 0 0 -0.3659 -2.8901 0.0000 C 0 0 -1.0834 -2.4840 0.0000 C 0 0 -1.6517 -2.8181 0.0000 O 0 0 -0.3661 -3.7115 0.0000 C 0 0 0.3550 -4.1323 0.0000 C 0 0 1.0663 -3.7119 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 10 11 1 0 11 12 2 0 2 12 1 0 5 12 1 0 M END > 720627 > 1 $$$$ SciTegic03261213292D 15 17 0 0 0 0 999 V2000 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 2.7448 -6.2669 0.0000 N 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 1 6 1 0 3 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 M END > 721624 > 1 $$$$ SciTegic03261213292D 19 21 0 0 0 0 999 V2000 -1.6533 -3.7907 0.0000 F 0 0 -1.0830 -4.1229 0.0000 C 0 0 -1.0855 -4.7828 0.0000 F 0 0 -1.6558 -4.4506 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1981 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3290 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 M END > 721636 > 1 $$$$ SciTegic03261213292D 15 16 0 0 0 0 999 V2000 2.7563 -4.8810 0.0000 C 0 0 2.1093 -4.7471 0.0000 C 0 0 1.6698 -5.2406 0.0000 C 0 0 1.8497 -3.9640 0.0000 N 0 0 2.3317 -3.2914 0.0000 N 0 0 1.8500 -2.6387 0.0000 N 0 0 1.0668 -2.8895 0.0000 C 0 0 0.3541 -2.4677 0.0000 C 0 0 -0.3689 -2.8892 0.0000 C 0 0 -0.3690 -3.7125 0.0000 C 0 0 0.3537 -4.1343 0.0000 C 0 0 1.0667 -3.7128 0.0000 C 0 0 -1.0880 -2.4821 0.0000 C 0 0 -1.6576 -2.8170 0.0000 O 0 0 -1.0935 -1.8213 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 1 0 M END > 721646 > 1 $$$$ SciTegic03261213292D 15 16 0 0 0 0 999 V2000 -1.8007 -6.0194 0.0000 C 0 0 -1.7988 -5.3598 0.0000 C 0 0 -1.0834 -4.9489 0.0000 O 0 0 -1.0811 -4.1239 0.0000 C 0 0 -1.6515 -3.7926 0.0000 O 0 0 -0.3657 -3.7129 0.0000 C 0 0 -0.3677 -2.8911 0.0000 C 0 0 0.3529 -2.4685 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3570 -4.1321 0.0000 C 0 0 1.8498 -3.9581 0.0000 N 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8466 -2.6351 0.0000 N 0 0 2.0522 -2.0084 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 9 14 1 0 14 15 1 0 M END > 721702 > 1 $$$$ SciTegic03261213292D 18 21 0 0 0 0 999 V2000 -0.6333 -1.5994 0.0000 O 0 0 -0.9535 -2.3402 0.0000 N 0 0 -0.3413 -2.8805 0.0000 C 0 0 -0.3880 -3.6827 0.0000 C 0 0 0.3711 -4.1401 0.0000 C 0 0 1.0782 -3.7236 0.0000 C 0 0 1.8724 -3.9765 0.0000 N 0 0 2.3455 -3.3109 0.0000 N 0 0 1.8084 -2.6177 0.0000 N 0 0 1.0664 -2.9014 0.0000 C 0 0 0.3221 -2.4667 0.0000 C 0 0 0.1836 -1.6688 0.0000 N 0 0 3.1707 -3.2939 0.0000 C 0 0 3.6241 -2.6081 0.0000 C 0 0 4.4477 -2.6585 0.0000 C 0 0 4.8157 -3.3969 0.0000 C 0 0 4.3603 -4.0849 0.0000 C 0 0 3.5367 -4.0345 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 6 10 1 0 10 11 1 0 3 11 1 0 11 12 2 0 1 12 1 0 8 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 M END > 781954 > 1 $$$$ SciTegic03261213292D 19 22 0 0 0 0 999 V2000 3.3369 -2.0479 0.0000 O 0 0 3.6160 -2.6461 0.0000 C 0 0 4.4380 -2.7181 0.0000 C 0 0 4.7865 -3.4660 0.0000 C 0 0 4.3132 -4.1418 0.0000 C 0 0 3.4912 -4.0698 0.0000 C 0 0 3.1444 -3.3201 0.0000 C 0 0 2.3191 -3.3064 0.0000 N 0 0 1.8369 -3.9535 0.0000 N 0 0 1.0631 -3.6926 0.0000 C 0 0 0.3912 -4.1333 0.0000 C 0 0 -0.3840 -3.7038 0.0000 C 0 0 -0.3759 -2.8831 0.0000 C 0 0 -0.9914 -2.3211 0.0000 N 0 0 -0.6506 -1.5790 0.0000 O 0 0 0.2181 -1.6985 0.0000 N 0 0 0.3426 -2.4831 0.0000 C 0 0 1.0906 -2.9112 0.0000 C 0 0 1.8513 -2.6331 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 13 17 1 0 17 18 1 0 10 18 1 0 18 19 2 0 8 19 1 0 M END > 786810 > 1 $$$$ SciTegic03261213292D 21 24 0 0 0 0 999 V2000 5.9884 -2.9997 0.0000 O 0 5 5.6088 -3.5397 0.0000 N 0 3 5.8868 -4.1384 0.0000 O 0 0 4.7865 -3.4660 0.0000 C 0 0 4.4380 -2.7181 0.0000 C 0 0 3.6160 -2.6461 0.0000 C 0 0 3.1444 -3.3201 0.0000 C 0 0 3.4912 -4.0698 0.0000 C 0 0 4.3132 -4.1418 0.0000 C 0 0 2.3191 -3.3064 0.0000 N 0 0 1.8369 -3.9535 0.0000 N 0 0 1.0631 -3.6926 0.0000 C 0 0 0.3912 -4.1333 0.0000 C 0 0 -0.3840 -3.7038 0.0000 C 0 0 -0.3759 -2.8831 0.0000 C 0 0 -0.9914 -2.3211 0.0000 N 0 0 -0.6506 -1.5790 0.0000 O 0 0 0.2181 -1.6985 0.0000 N 0 0 0.3426 -2.4831 0.0000 C 0 0 1.0906 -2.9112 0.0000 C 0 0 1.8513 -2.6331 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 1 0 20 21 2 0 10 21 1 0 M CHG 2 1 -1 2 1 M END > 786812 > 1 $$$$ SciTegic03261213292D 19 22 0 0 0 0 999 V2000 3.3081 -4.6445 0.0000 C 0 0 3.5744 -4.0349 0.0000 C 0 0 4.3852 -3.8502 0.0000 O 0 0 4.4602 -3.0219 0.0000 N 0 0 3.6956 -2.6948 0.0000 C 0 0 3.5438 -2.0469 0.0000 C 0 0 3.1622 -3.3203 0.0000 C 0 0 2.3303 -3.3065 0.0000 N 0 0 1.8442 -3.9587 0.0000 N 0 0 1.0644 -3.6957 0.0000 C 0 0 0.3872 -4.1400 0.0000 C 0 0 -0.3941 -3.7069 0.0000 C 0 0 -0.3860 -2.8798 0.0000 C 0 0 -1.0064 -2.3134 0.0000 N 0 0 -0.6629 -1.5654 0.0000 O 0 0 0.2127 -1.6859 0.0000 N 0 0 0.3381 -2.4766 0.0000 C 0 0 1.0921 -2.9081 0.0000 C 0 0 1.8587 -2.6278 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 2 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 13 17 1 0 17 18 1 0 10 18 1 0 18 19 2 0 8 19 1 0 M END > 786814 > 1 $$$$ SciTegic03261213292D 18 20 0 0 0 0 999 V2000 2.6651 -7.5534 0.0000 O 0 5 3.0645 -7.0279 0.0000 N 0 3 3.7192 -7.1112 0.0000 O 0 0 2.7448 -6.2669 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 M CHG 2 1 -1 2 1 M END > 871620 > 1 $$$$ SciTegic03261213292D 13 14 0 0 0 0 999 V2000 -1.6598 -1.3283 0.0000 C 0 0 -1.0871 -1.6556 0.0000 O 0 0 -1.0829 -2.4806 0.0000 C 0 0 -1.6526 -2.8131 0.0000 O 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 8 12 1 0 12 13 2 0 5 13 1 0 M END > 884677 > 1 $$$$ SciTegic03261213292D 11 12 0 0 0 0 999 V2000 -0.9330 -4.0413 0.0000 F 0 0 -0.3630 -3.7120 0.0000 C 0 0 0.3581 -4.1303 0.0000 C 0 0 1.0671 -3.7085 0.0000 C 0 0 1.8478 -3.9567 0.0000 N 0 0 2.3262 -3.3054 0.0000 N 0 0 1.8446 -2.6365 0.0000 N 0 0 1.0651 -2.8885 0.0000 C 0 0 0.3540 -2.4703 0.0000 C 0 0 -0.3650 -2.8920 0.0000 C 0 0 -0.9366 -2.5655 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 4 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 M END > 906851 > 1 $$$$ SciTegic03261213292D 12 13 0 0 0 0 999 V2000 0.9311 -1.3212 0.0000 O 0 5 0.3596 -1.6478 0.0000 N 0 3 -0.2090 -1.3161 0.0000 O 0 0 0.3562 -2.4710 0.0000 C 0 0 -0.3639 -2.8908 0.0000 C 0 0 -0.3641 -3.7108 0.0000 C 0 0 0.3558 -4.1310 0.0000 C 0 0 1.0660 -3.7112 0.0000 C 0 0 1.8461 -3.9614 0.0000 N 0 0 2.3262 -3.2914 0.0000 N 0 0 1.8464 -2.6412 0.0000 N 0 0 1.0662 -2.8912 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 4 12 1 0 8 12 2 0 M CHG 2 1 -1 2 1 M END > 975397 > 1 $$$$ SciTegic03261213292D 10 11 0 0 0 0 999 V2000 0.3585 -1.8127 0.0000 N 0 0 0.3562 -2.4710 0.0000 C 0 0 -0.3639 -2.8908 0.0000 C 0 0 -0.3641 -3.7108 0.0000 C 0 0 0.3558 -4.1310 0.0000 C 0 0 1.0660 -3.7112 0.0000 C 0 0 1.8461 -3.9614 0.0000 N 0 0 2.3262 -3.2914 0.0000 N 0 0 1.8464 -2.6412 0.0000 N 0 0 1.0662 -2.8912 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 2 10 1 0 6 10 2 0 M END > 980807 > 1 $$$$ SciTegic03261213292D 10 11 0 0 0 0 999 V2000 -0.9346 -2.5628 0.0000 Br 0 0 -0.3639 -2.8908 0.0000 C 0 0 -0.3641 -3.7108 0.0000 C 0 0 0.3558 -4.1310 0.0000 C 0 0 1.0660 -3.7112 0.0000 C 0 0 1.8461 -3.9614 0.0000 N 0 0 2.3262 -3.2914 0.0000 N 0 0 1.8464 -2.6412 0.0000 N 0 0 1.0662 -2.8912 0.0000 C 0 0 0.3562 -2.4710 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 5 9 1 0 9 10 2 0 2 10 1 0 M END > 980833 > 1 $$$$ SciTegic03261213292D 11 12 0 0 0 0 999 V2000 -0.9345 -4.0420 0.0000 C 0 0 -0.3641 -3.7124 0.0000 C 0 0 0.3576 -4.1310 0.0000 C 0 0 1.0673 -3.7089 0.0000 C 0 0 1.8486 -3.9572 0.0000 N 0 0 2.3274 -3.3054 0.0000 N 0 0 1.8453 -2.6359 0.0000 N 0 0 1.0653 -2.8881 0.0000 C 0 0 0.3535 -2.4695 0.0000 C 0 0 -0.3661 -2.8917 0.0000 C 0 0 -0.9382 -2.5649 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 4 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 M END > 1012891 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 -5.2435 -0.1163 0.0000 C 0 0 -4.6691 -0.4414 0.0000 C 0 0 -3.9575 -0.0230 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.6229 -3.4596 0.0000 O 0 0 5.9119 -4.0530 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 25 28 1 0 28 29 2 0 22 29 1 0 M END > 1015642 > 1 $$$$ SciTegic03261213292D 23 25 0 0 1 0 999 V2000 1.6689 -5.2383 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 4.8746 -8.0909 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 13 14 1 0 2 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 1021801 > 1 $$$$ SciTegic03261213292D 20 23 0 0 0 0 999 V2000 3.1495 -7.6884 0.0000 C 0 0 3.4121 -7.0822 0.0000 C 0 0 2.9119 -6.4115 0.0000 N 0 0 3.2507 -5.6559 0.0000 N 0 0 2.9132 -4.9062 0.0000 C 0 0 2.1054 -4.7387 0.0000 C 0 0 1.8458 -3.9543 0.0000 N 0 0 2.3318 -3.2938 0.0000 N 0 0 1.8507 -2.6410 0.0000 N 0 0 1.0676 -2.8910 0.0000 C 0 0 0.3553 -2.4687 0.0000 C 0 0 -0.3678 -2.8895 0.0000 C 0 0 -0.3687 -3.7127 0.0000 C 0 0 0.3536 -4.1349 0.0000 C 0 0 1.0666 -3.7141 0.0000 C 0 0 3.5074 -4.3541 0.0000 N 0 0 4.2298 -4.7572 0.0000 N 0 0 4.0684 -5.5634 0.0000 C 0 0 4.5675 -6.2241 0.0000 S 0 0 4.2299 -6.9897 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 5 16 2 0 16 17 1 0 17 18 2 0 4 18 1 0 18 19 1 0 19 20 1 0 2 20 1 0 M END > 1032270 > 1 $$$$ SciTegic03261213292D 24 28 0 0 0 0 999 V2000 2.1043 -4.7373 0.0000 C 0 0 2.9112 -4.9046 0.0000 C 0 0 3.5229 -4.3490 0.0000 N 0 0 4.2260 -4.7518 0.0000 N 0 0 4.0673 -5.5577 0.0000 C 0 0 4.5679 -6.2162 0.0000 S 0 0 4.2329 -6.9820 0.0000 C 0 0 3.4162 -7.0769 0.0000 C 0 0 2.9145 -6.4084 0.0000 N 0 0 3.2506 -5.6526 0.0000 N 0 0 3.0904 -7.8354 0.0000 C 0 0 2.2906 -8.0066 0.0000 C 0 0 2.2152 -8.8282 0.0000 C 0 0 2.9732 -9.1537 0.0000 C 0 0 3.5171 -8.5333 0.0000 S 0 0 1.8449 -3.9536 0.0000 N 0 0 2.3305 -3.2938 0.0000 N 0 0 1.8497 -2.6416 0.0000 N 0 0 1.0674 -2.8914 0.0000 C 0 0 0.3559 -2.4696 0.0000 C 0 0 -0.3666 -2.8900 0.0000 C 0 0 -0.3674 -3.7122 0.0000 C 0 0 0.3541 -4.1341 0.0000 C 0 0 1.0665 -3.7137 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 2 10 1 0 5 10 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 11 15 1 0 1 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 1032272 > 1 $$$$ SciTegic03261213292D 24 27 0 0 0 0 999 V2000 6.1754 -7.4189 0.0000 Cl 0 0 5.5205 -7.3370 0.0000 C 0 0 5.0224 -7.9947 0.0000 C 0 0 4.2039 -7.8922 0.0000 C 0 0 3.8832 -7.1320 0.0000 C 0 0 4.3814 -6.4743 0.0000 C 0 0 5.2000 -6.5768 0.0000 C 0 0 3.0644 -7.0279 0.0000 C 0 0 2.6651 -7.5533 0.0000 O 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9265 -6.1616 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8496 0.0000 C 0 0 3.2451 -5.6109 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 1033036 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2382 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8232 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2273 -2.9121 0.0000 C 0 0 -3.9444 -2.5043 0.0000 C 0 0 -3.9498 -1.6794 0.0000 C 0 0 -4.5235 -1.3532 0.0000 Cl 0 0 -3.2381 -1.2622 0.0000 C 0 0 -2.5210 -1.6699 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 16 22 1 0 M END > 1033186 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 4.6141 -4.7174 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.2671 -1.8862 0.0000 O 0 0 3.7353 -1.2063 0.0000 C 0 0 4.3932 -1.2590 0.0000 O 0 0 3.3811 -0.4607 0.0000 C 0 0 3.8480 0.2195 0.0000 C 0 0 3.4926 0.9639 0.0000 C 0 0 2.6701 1.0283 0.0000 C 0 0 2.2031 0.3482 0.0000 C 0 0 2.5586 -0.3963 0.0000 C 0 0 1.3801 0.4109 0.0000 N 0 3 1.0073 -0.1337 0.0000 O 0 0 1.0947 1.0060 0.0000 O 0 5 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 13 15 1 0 15 16 2 0 15 17 1 0 5 18 1 0 18 19 2 0 2 19 1 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 2 0 20 28 1 0 M CHG 2 15 1 17 -1 M END > 1052517 > 1 $$$$ SciTegic03261213292D 18 20 0 0 0 0 999 V2000 3.3537 -4.4192 0.0000 O 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1746 -5.6950 0.0000 N 0 0 3.9824 -5.8623 0.0000 C 0 0 4.3116 -6.6107 0.0000 N 0 0 5.1309 -6.5185 0.0000 C 0 0 5.2965 -5.7107 0.0000 C 0 0 4.5794 -5.3037 0.0000 S 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 14 18 1 0 M END > 1053669 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 5.7879 -7.2355 0.0000 C 0 0 5.9862 -6.6060 0.0000 C 0 0 6.6305 -6.4631 0.0000 O 0 0 5.4281 -5.9977 0.0000 C 0 0 4.6223 -6.1765 0.0000 S 0 0 4.0652 -5.5692 0.0000 C 0 0 4.2308 -4.7611 0.0000 N 0 0 3.5133 -4.3538 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2454 -5.6615 0.0000 N 0 0 2.8345 -6.3758 0.0000 C 0 0 3.2481 -7.0903 0.0000 C 0 0 2.8378 -7.8060 0.0000 C 0 0 3.2525 -8.5192 0.0000 C 0 0 4.0775 -8.5165 0.0000 C 0 0 4.4878 -7.8008 0.0000 C 0 0 4.0731 -7.0877 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 9 20 1 0 6 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 M END > 1069116 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 6.5351 -4.9210 0.0000 C 0 0 5.8883 -4.7898 0.0000 O 0 0 5.3414 -5.4079 0.0000 C 0 0 5.5509 -6.0338 0.0000 O 0 0 4.5324 -5.2438 0.0000 C 0 0 3.9849 -5.8610 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.4636 -4.2955 0.0000 C 0 0 4.2718 -4.4612 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 8 19 1 0 19 20 2 0 5 20 1 0 M END > 1069130 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 3.3538 -4.4193 0.0000 O 0 0 2.9152 -4.9120 0.0000 C 0 0 2.1073 -4.7447 0.0000 C 0 0 1.8481 -3.9629 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8902 0.0000 C 0 0 0.3551 -2.4691 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7118 0.0000 C 0 0 0.3547 -4.1329 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1747 -5.6952 0.0000 N 0 0 3.9826 -5.8625 0.0000 N 0 0 4.2422 -6.6456 0.0000 C 0 0 5.0501 -6.8130 0.0000 C 0 0 5.3792 -7.5614 0.0000 O 0 0 6.1986 -7.4692 0.0000 C 0 0 6.3642 -6.6614 0.0000 C 0 0 5.6472 -6.2543 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 16 20 2 0 M END > 1070703 > 1 $$$$ SciTegic03261213292D 26 30 0 0 1 0 999 V2000 3.4324 -4.4489 0.0000 O 0 0 2.9789 -4.9580 0.0000 C 0 0 2.1440 -4.7847 0.0000 C 0 0 1.8760 -3.9752 0.0000 N 0 0 2.3775 -3.2936 0.0000 N 0 0 1.8810 -2.6199 0.0000 N 0 0 1.0727 -2.8780 0.0000 C 0 0 0.3378 -2.4421 0.0000 C 0 0 -0.4085 -2.8764 0.0000 C 0 0 -0.4094 -3.7259 0.0000 C 0 0 0.3359 -4.1617 0.0000 C 0 0 1.0719 -3.7274 0.0000 C 0 0 3.2469 -5.7674 0.0000 C 0 0 4.0822 -5.9407 0.0000 N 0 0 4.3396 -6.7055 0.0000 C 0 0 3.7976 -7.3274 0.0000 C 0 0 4.0571 -8.0819 0.0000 C 0 0 4.8524 -8.2451 0.0000 C 0 0 5.3881 -7.6539 0.0000 C 0 0 5.1349 -6.8687 0.0000 C 0 0 5.4154 -5.5024 0.0000 C 0 0 5.9553 -4.8907 0.0000 C 0 0 5.7021 -4.1057 0.0000 C 0 0 4.9068 -3.9424 0.0000 C 0 0 4.3648 -4.5642 0.0000 C 0 0 4.6201 -5.3392 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 14 26 1 0 21 26 1 0 M END > 1071404 > 1 $$$$ SciTegic03261213292D 24 27 0 0 0 0 999 V2000 4.6141 -4.7173 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.2670 -1.8862 0.0000 O 0 0 3.7353 -1.2063 0.0000 C 0 0 4.3931 -1.2590 0.0000 O 0 0 3.3811 -0.4608 0.0000 C 0 0 3.7795 0.2536 0.0000 O 0 0 3.2114 0.8518 0.0000 C 0 0 2.4669 0.4963 0.0000 C 0 0 2.5750 -0.3216 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 9 13 2 0 5 14 1 0 14 15 2 0 2 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 18 23 1 0 23 24 2 0 16 24 1 0 M END > 1076808 > 1 $$$$ SciTegic03261213292D 24 27 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 3.9497 -8.0475 0.0000 C 0 0 4.7570 -8.2173 0.0000 C 0 0 5.0137 -9.0014 0.0000 C 0 0 4.4631 -9.6156 0.0000 C 0 0 3.6557 -9.4459 0.0000 C 0 0 3.3990 -8.6619 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 1077447 > 1 $$$$ SciTegic03261213292D 24 27 0 0 0 0 999 V2000 -0.5181 -1.3220 0.0000 O 0 0 -1.0881 -1.6547 0.0000 C 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 7 11 1 0 11 12 1 0 4 12 2 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 2 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 1077483 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.9494 -1.6843 0.0000 O 0 0 -3.9425 -2.3442 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 22 25 2 0 18 25 1 0 14 26 2 0 26 27 1 0 11 27 1 0 27 28 2 0 9 28 1 0 M END > 1077501 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.8216 -0.1139 0.0000 F 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 17 23 1 0 13 24 2 0 24 25 1 0 10 25 1 0 25 26 2 0 8 26 1 0 M END > 1077505 > 1 $$$$ SciTegic03261213292D 25 28 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2726 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 2 0 14 23 2 0 23 24 1 0 11 24 1 0 24 25 2 0 9 25 1 0 M END > 1077513 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 4.6140 -3.2260 0.0000 C 0 0 4.8209 -3.8528 0.0000 O 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.6224 -6.3150 0.0000 O 0 0 2.8292 -6.9419 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 2 0 3 10 1 0 9 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 1078135 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 7.3150 -7.2784 0.0000 O 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 4.8746 -8.0909 0.0000 O 0 0 6.1209 -7.7629 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 5 21 1 0 21 22 1 0 21 23 2 0 2 23 1 0 M END > 1082167 > 1 $$$$ SciTegic03261213292D 25 28 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 4.2447 -6.6463 0.0000 C 0 0 3.6968 -7.2638 0.0000 C 0 0 2.8884 -7.0994 0.0000 C 0 0 2.3418 -7.7173 0.0000 C 0 0 2.6037 -8.4996 0.0000 C 0 0 3.4122 -8.6640 0.0000 C 0 0 3.9587 -8.0460 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 M END > 1085948 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 -3.9399 -2.3333 0.0000 C 0 0 -3.9451 -1.6733 0.0000 O 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2391 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 4.6287 -4.6785 0.0000 Cl 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 2 0 17 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 21 27 1 0 M END > 1087862 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 N 0 0 5.9961 -2.9660 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.8215 -0.1139 0.0000 Cl 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 19 25 1 0 15 26 2 0 26 27 1 0 12 27 1 0 27 28 2 0 10 28 1 0 M END > 1087864 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 -1.9619 1.1484 0.0000 Cl 0 0 -2.5313 0.8147 0.0000 C 0 0 -3.2485 1.2225 0.0000 C 0 0 -3.9602 0.8053 0.0000 C 0 0 -3.9547 -0.0196 0.0000 C 0 0 -3.2376 -0.4274 0.0000 C 0 0 -2.5258 -0.0103 0.0000 C 0 0 -1.8091 -0.4198 0.0000 O 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 M END > 1093833 > 1 $$$$ SciTegic03261213292D 13 14 0 0 0 0 999 V2000 2.0532 -4.5870 0.0000 O 0 0 1.8464 -3.9617 0.0000 N 0 0 2.3269 -3.2914 0.0000 N 0 0 1.8468 -2.6409 0.0000 N 0 0 1.0663 -2.8910 0.0000 C 0 0 0.3560 -2.4706 0.0000 C 0 0 -0.3645 -2.8906 0.0000 C 0 0 -0.3647 -3.7110 0.0000 C 0 0 0.3556 -4.1314 0.0000 C 0 0 1.0661 -3.7114 0.0000 C 0 0 -1.0800 -4.1194 0.0000 N 0 3 -1.0836 -4.7780 0.0000 O 0 0 -1.6486 -3.7871 0.0000 O 0 5 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 8 11 1 0 11 12 2 0 11 13 1 0 M CHG 2 11 1 13 -1 M END > 1103514 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0519 -6.8146 0.0000 C 0 0 5.3126 -7.5972 0.0000 C 0 0 6.1208 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4077 -6.3631 0.0000 N 0 0 5.5996 -6.1975 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 M END > 1108459 > 1 $$$$ SciTegic03261213292D 30 34 0 0 0 0 999 V2000 6.6320 -4.3084 0.0000 C 0 0 5.9742 -4.2548 0.0000 C 0 0 5.6205 -3.5090 0.0000 O 0 0 4.7979 -3.4420 0.0000 C 0 0 4.4434 -2.6971 0.0000 C 0 0 3.6210 -2.6317 0.0000 C 0 0 3.1552 -3.3092 0.0000 C 0 0 3.5078 -4.0561 0.0000 C 0 0 4.3302 -4.1215 0.0000 C 0 0 2.3298 -3.3054 0.0000 N 0 0 1.8503 -3.9583 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1324 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3683 -2.8910 0.0000 C 0 0 -1.0860 -2.4834 0.0000 N 0 0 -1.0924 -1.6580 0.0000 C 0 0 -0.5234 -1.3238 0.0000 O 0 0 -1.8102 -1.2505 0.0000 C 0 0 -1.8903 -0.4503 0.0000 O 0 0 -2.6929 -0.2759 0.0000 C 0 0 -3.0986 0.4449 0.0000 C 0 0 -3.9343 0.4415 0.0000 C 0 0 -4.3457 -0.2704 0.0000 C 0 0 -3.9313 -0.9962 0.0000 C 0 0 -3.1043 -0.9877 0.0000 C 0 0 -2.5527 -1.5961 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 26 27 1 0 19 27 2 0 15 28 2 0 28 29 1 0 12 29 1 0 29 30 2 0 10 30 1 0 M END > 1116273 > 1 $$$$ SciTegic03261213292D 30 33 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4248 0.0000 O 0 0 -2.5347 -0.0173 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2606 1.2135 0.0000 C 0 0 -3.9712 0.7945 0.0000 C 0 0 -4.5458 1.1192 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4363 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 21 27 1 0 15 28 2 0 28 29 1 0 11 29 1 0 29 30 2 0 9 30 1 0 M END > 1117317 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2726 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 20 24 2 0 16 25 2 0 25 26 1 0 12 26 1 0 26 27 2 0 10 27 1 0 M END > 1119509 > 1 $$$$ SciTegic03261213292D 29 33 0 0 0 0 999 V2000 -0.9380 -4.0434 0.0000 C 0 0 -0.3664 -3.7134 0.0000 C 0 0 0.3566 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8504 -3.9584 0.0000 N 0 0 2.3300 -3.3053 0.0000 N 0 0 1.8470 -2.6347 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3524 -2.4681 0.0000 C 0 0 -0.3681 -2.8904 0.0000 C 0 0 -1.0855 -2.4818 0.0000 N 0 0 -1.0908 -1.6564 0.0000 C 0 0 -0.5212 -1.3230 0.0000 O 0 0 -1.8080 -1.2478 0.0000 C 0 0 -1.8145 -0.4244 0.0000 C 0 0 -2.5409 -0.0184 0.0000 C 0 0 -3.2506 -0.4359 0.0000 C 0 0 -3.9669 -0.0298 0.0000 O 0 0 -4.6766 -0.4473 0.0000 C 0 0 -4.6701 -1.2707 0.0000 C 0 0 -3.9537 -1.6768 0.0000 O 0 0 -3.2440 -1.2593 0.0000 C 0 0 -2.5277 -1.6653 0.0000 C 0 0 3.1554 -3.3091 0.0000 C 0 0 3.6212 -2.6314 0.0000 C 0 0 4.4436 -2.6967 0.0000 C 0 0 4.7983 -3.4416 0.0000 C 0 0 4.3306 -4.1213 0.0000 C 0 0 3.5082 -4.0559 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 17 22 1 0 22 23 2 0 14 23 1 0 6 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 M END > 1128308 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6578 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.9495 -1.6842 0.0000 O 0 0 -3.9425 -2.3442 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 23 26 2 0 19 26 1 0 15 27 2 0 27 28 1 0 11 28 1 0 28 29 2 0 9 29 1 0 M END > 1128344 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 -3.9377 -4.2776 0.0000 C 0 0 -3.9415 -4.9376 0.0000 O 0 0 -3.2292 -5.3547 0.0000 C 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -2.5219 -7.4208 0.0000 O 0 0 -1.9513 -7.7524 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 2 0 8 9 1 0 9 10 2 0 3 10 1 0 9 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 21 22 2 0 14 22 1 0 22 23 1 0 18 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 M END > 1128346 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4248 0.0000 O 0 0 -2.5347 -0.0173 0.0000 C 0 0 -2.5423 0.8077 0.0000 C 0 0 -3.2606 1.2135 0.0000 C 0 0 -3.9712 0.7945 0.0000 C 0 0 -4.5458 1.1192 0.0000 Cl 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4363 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 16 22 1 0 6 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 M END > 1128478 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 N 0 0 -2.5211 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 16 26 2 0 26 27 1 0 12 27 1 0 27 28 2 0 10 28 1 0 M END > 1130039 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 -3.8130 -0.1034 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4202 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5167 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.8033 -1.5883 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 5 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 2 0 17 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 M END > 1131405 > 1 $$$$ SciTegic03261213292D 25 28 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 Cl 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2726 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 5 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 2 0 14 23 2 0 23 24 1 0 11 24 1 0 24 25 2 0 9 25 1 0 M END > 1131639 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 N 0 0 -2.5211 -1.6693 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 Cl 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 6 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 M END > 1131701 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 -3.8129 -0.1034 0.0000 F 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 Cl 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 11 19 2 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 M END > 1131731 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9746 -4.2549 0.0000 C 0 0 5.6208 -3.5091 0.0000 O 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8155 -0.5904 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 15 21 2 0 21 22 1 0 12 22 1 0 22 23 2 0 10 23 1 0 M END > 1132007 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 -1.8022 -6.0209 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4562 -3.4943 0.0000 Cl 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 8 12 1 0 12 13 1 0 13 14 2 0 6 14 1 0 14 15 1 0 10 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 16 22 1 0 M END > 1132121 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 -2.3822 -0.0924 0.0000 C 0 0 -1.8090 -0.4198 0.0000 C 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.0881 -1.6548 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.6228 -3.4596 0.0000 O 0 0 5.9844 -4.2017 0.0000 C 0 0 6.6427 -4.2484 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 10 14 1 0 14 15 1 0 7 15 2 0 12 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 19 23 1 0 23 24 2 0 16 24 1 0 M END > 1132283 > 1 $$$$ SciTegic03261213292D 25 27 0 0 0 0 999 V2000 -2.5292 0.6497 0.0000 C 0 0 -2.5257 -0.0103 0.0000 C 0 0 -1.8090 -0.4198 0.0000 C 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.0881 -1.6548 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.6228 -3.4596 0.0000 O 0 0 5.9844 -4.2017 0.0000 C 0 0 6.6427 -4.2484 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 11 15 1 0 15 16 1 0 8 16 2 0 13 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 20 24 1 0 24 25 2 0 17 25 1 0 M END > 1132577 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 4.6141 -4.7173 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.2670 -1.8862 0.0000 O 0 0 3.7353 -1.2063 0.0000 C 0 0 3.3823 -0.4607 0.0000 C 0 0 3.8516 0.2179 0.0000 C 0 0 4.6739 0.1507 0.0000 C 0 0 5.1434 0.8296 0.0000 C 0 0 5.5189 1.3723 0.0000 N 0 0 5.0268 -0.5950 0.0000 C 0 0 4.5575 -1.2735 0.0000 C 0 0 5.8495 -0.6623 0.0000 C 0 0 6.5073 -0.7161 0.0000 N 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 3 0 10 13 1 0 13 14 2 0 7 14 1 0 13 15 1 0 15 16 3 0 5 17 1 0 17 18 2 0 2 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 2 0 19 27 1 0 M END > 1159370 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 4.3932 -1.2590 0.0000 C 0 0 3.7353 -1.2063 0.0000 C 0 0 3.4521 -0.6101 0.0000 O 0 0 3.2671 -1.8862 0.0000 O 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 5 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 14 19 1 0 19 20 2 0 12 20 1 0 M END > 1161301 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 4.6141 -4.7174 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.2671 -1.8862 0.0000 O 0 0 3.7353 -1.2063 0.0000 C 0 0 4.3932 -1.2590 0.0000 O 0 0 3.3811 -0.4607 0.0000 C 0 0 3.8493 0.2192 0.0000 O 0 0 3.4951 0.9647 0.0000 C 0 0 3.9620 1.6449 0.0000 C 0 0 3.6066 2.3893 0.0000 C 0 0 2.7841 2.4537 0.0000 C 0 0 2.3171 1.7736 0.0000 C 0 0 2.6726 1.0292 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 5 17 1 0 17 18 2 0 2 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 2 0 19 27 1 0 M END > 1164064 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 4.6141 -4.7174 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.2671 -1.8862 0.0000 O 0 0 3.7353 -1.2063 0.0000 S 0 0 4.3932 -1.2590 0.0000 O 0 0 4.0187 -1.8023 0.0000 O 0 0 3.3811 -0.4607 0.0000 C 0 0 3.8494 0.2185 0.0000 C 0 0 3.4955 0.9636 0.0000 C 0 0 2.6731 1.0297 0.0000 C 0 0 2.2048 0.3505 0.0000 C 0 0 2.5587 -0.3946 0.0000 C 0 0 2.3175 1.7745 0.0000 N 0 3 1.6595 1.8265 0.0000 O 0 0 2.6911 2.3185 0.0000 O 0 5 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 5 19 1 0 19 20 2 0 2 20 1 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 23 28 1 0 28 29 2 0 21 29 1 0 M CHG 2 16 1 18 -1 M END > 1164066 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 4.6141 -4.7174 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.2671 -1.8862 0.0000 O 0 0 3.7353 -1.2063 0.0000 C 0 0 4.3932 -1.2590 0.0000 O 0 0 3.3811 -0.4607 0.0000 C 0 0 2.5586 -0.3963 0.0000 C 0 0 2.2031 0.3482 0.0000 C 0 0 2.6701 1.0283 0.0000 C 0 0 3.4926 0.9639 0.0000 C 0 0 3.8480 0.2195 0.0000 C 0 0 4.6712 0.1568 0.0000 N 0 3 5.0439 0.7013 0.0000 O 0 0 4.9566 -0.4383 0.0000 O 0 5 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 5 18 1 0 18 19 2 0 2 19 1 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 2 0 20 28 1 0 M CHG 2 15 1 17 -1 M END > 1164080 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 4.6141 -4.7174 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.2671 -1.8862 0.0000 O 0 0 3.7353 -1.2063 0.0000 S 0 0 4.3932 -1.2590 0.0000 O 0 0 4.0187 -1.8023 0.0000 O 0 0 3.3811 -0.4607 0.0000 C 0 0 3.8494 0.2185 0.0000 C 0 0 3.4955 0.9636 0.0000 C 0 0 2.6731 1.0297 0.0000 C 0 0 2.2048 0.3505 0.0000 C 0 0 2.5587 -0.3946 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 5 16 1 0 16 17 2 0 2 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 2 0 18 26 1 0 M END > 1164100 > 1 $$$$ SciTegic03261213292D 22 26 0 0 0 0 999 V2000 -0.8247 -7.0212 0.0000 C 0 0 -1.0738 -6.2485 0.0000 C 0 0 -0.5445 -5.6514 0.0000 C 0 0 0.2636 -5.8174 0.0000 C 0 0 0.5127 -6.5902 0.0000 C 0 0 -0.0464 -7.1968 0.0000 C 0 0 1.3010 -6.7625 0.0000 S 0 0 1.8402 -6.1623 0.0000 C 0 0 2.6384 -6.3315 0.0000 N 0 0 3.1974 -5.7248 0.0000 C 0 0 2.9483 -4.9521 0.0000 N 0 0 2.1403 -4.7861 0.0000 C 0 0 1.5911 -5.3895 0.0000 C 0 0 1.8760 -3.9753 0.0000 N 0 0 2.3775 -3.2936 0.0000 N 0 0 1.8810 -2.6198 0.0000 N 0 0 1.0728 -2.8779 0.0000 C 0 0 0.3377 -2.4421 0.0000 C 0 0 -0.4085 -2.8764 0.0000 C 0 0 -0.4094 -3.7258 0.0000 C 0 0 0.3359 -4.1617 0.0000 C 0 0 1.0719 -3.7274 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 4 13 1 0 8 13 1 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 1165159 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 4.6141 -4.7174 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.2671 -1.8862 0.0000 O 0 0 3.7353 -1.2063 0.0000 S 0 0 4.3932 -1.2590 0.0000 O 0 0 4.0187 -1.8023 0.0000 O 0 0 3.3811 -0.4607 0.0000 C 0 0 3.8494 0.2185 0.0000 C 0 0 3.4955 0.9636 0.0000 C 0 0 2.6731 1.0297 0.0000 C 0 0 2.2048 0.3505 0.0000 C 0 0 2.5587 -0.3946 0.0000 C 0 0 2.0887 -1.0733 0.0000 N 0 3 1.4310 -1.0194 0.0000 O 0 0 2.3709 -1.6699 0.0000 O 0 5 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 5 19 1 0 19 20 2 0 2 20 1 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 23 28 1 0 28 29 2 0 21 29 1 0 M CHG 2 16 1 18 -1 M END > 1165780 > 1 $$$$ SciTegic03261213292D 20 22 0 0 1 0 999 V2000 4.4635 -5.1892 0.0000 O 0 0 4.0641 -5.7145 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 2.9272 -4.8497 0.0000 O 0 0 2.1077 -4.7468 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 0.9540 -5.3159 0.0000 O 0 0 1.9266 -6.1617 0.0000 C 0 0 1.5262 -6.6864 0.0000 O 0 0 2.7448 -6.2669 0.0000 C 0 0 2.9991 -6.8759 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 1 0 3 10 1 0 10 11 1 0 5 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 1166248 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 4.6141 -4.7174 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.2671 -1.8862 0.0000 O 0 0 3.7353 -1.2063 0.0000 C 0 0 4.3932 -1.2590 0.0000 O 0 0 3.3811 -0.4607 0.0000 C 0 0 3.8480 0.2195 0.0000 C 0 0 3.4926 0.9639 0.0000 C 0 0 2.6701 1.0283 0.0000 C 0 0 2.2031 0.3482 0.0000 C 0 0 2.5586 -0.3963 0.0000 C 0 0 2.3129 1.7724 0.0000 N 0 3 1.6549 1.8230 0.0000 O 0 0 2.6855 2.3171 0.0000 O 0 5 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 12 15 1 0 15 16 2 0 15 17 1 0 5 18 1 0 18 19 2 0 2 19 1 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 2 0 20 28 1 0 M CHG 2 15 1 17 -1 M END > 1174793 > 1 $$$$ SciTegic03261213292D 18 20 0 0 0 0 999 V2000 -1.6529 -3.7929 0.0000 O 0 5 -1.0822 -4.1243 0.0000 N 0 3 -1.0840 -4.7843 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 7 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 M CHG 2 1 -1 2 1 M END > 1175617 > 1 $$$$ SciTegic03261213292D 18 20 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.3374 -2.0359 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 N 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 2 8 1 0 5 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 11 17 1 0 17 18 2 0 9 18 1 0 M END > 1175619 > 1 $$$$ SciTegic03261213292D 23 27 0 0 0 0 999 V2000 2.6226 -6.3041 0.0000 O 0 0 3.1719 -5.6886 0.0000 C 0 0 3.9796 -5.8567 0.0000 C 0 0 4.5290 -5.2412 0.0000 C 0 0 4.2705 -4.4574 0.0000 C 0 0 3.4628 -4.2894 0.0000 C 0 0 2.9135 -4.9049 0.0000 C 0 0 2.1058 -4.7368 0.0000 C 0 0 1.5660 -5.3492 0.0000 C 0 0 0.7487 -5.1843 0.0000 C 0 0 0.1994 -5.7998 0.0000 C 0 0 0.4578 -6.5835 0.0000 C 0 0 1.2655 -6.7516 0.0000 C 0 0 1.8245 -6.1329 0.0000 C 0 0 1.8449 -3.9537 0.0000 N 0 0 2.3305 -3.2939 0.0000 N 0 0 1.8498 -2.6415 0.0000 N 0 0 1.0674 -2.8914 0.0000 C 0 0 0.3558 -2.4695 0.0000 C 0 0 -0.3667 -2.8900 0.0000 C 0 0 -0.3675 -3.7122 0.0000 C 0 0 0.3541 -4.1342 0.0000 C 0 0 1.0665 -3.7138 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 1 14 1 0 9 14 1 0 8 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 1181198 > 1 $$$$ SciTegic03261213292D 15 17 0 0 0 0 999 V2000 -1.3809 -2.0105 0.0000 C 0 0 -1.1656 -2.6341 0.0000 N 0 0 -1.6184 -3.3025 0.0000 C 0 0 -2.2781 -3.3053 0.0000 O 0 0 -1.1638 -3.9609 0.0000 N 0 0 -1.3785 -4.5847 0.0000 C 0 0 -0.3681 -3.7117 0.0000 C 0 0 0.3429 -4.1301 0.0000 C 0 0 1.0699 -3.7182 0.0000 C 0 0 1.8663 -3.9740 0.0000 N 0 0 2.3191 -3.2972 0.0000 N 0 0 1.8645 -2.6301 0.0000 N 0 0 1.0688 -2.8708 0.0000 C 0 0 0.3407 -2.4781 0.0000 C 0 0 -0.3692 -2.8899 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 9 13 2 0 13 14 1 0 14 15 2 0 2 15 1 0 7 15 1 0 M END > 1187801 > 1 $$$$ SciTegic03261213292D 18 20 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 M END > 1191019 > 1 $$$$ SciTegic03261213292D 19 21 0 0 0 0 999 V2000 3.8980 -7.8904 0.0000 Br 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 M END > 1191021 > 1 $$$$ SciTegic03261213292D 19 21 0 0 0 0 999 V2000 3.8980 -7.8904 0.0000 Cl 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 M END > 1191023 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 4.5939 -8.1840 0.0000 O 0 5 3.9480 -8.0481 0.0000 N 0 3 3.5076 -8.5396 0.0000 O 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M CHG 2 1 -1 2 1 M END > 1191025 > 1 $$$$ SciTegic03261213292D 19 21 0 0 0 0 999 V2000 3.8980 -7.8904 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 M END > 1191027 > 1 $$$$ SciTegic03261213292D 15 17 0 0 0 0 999 V2000 -1.6845 -3.7701 0.0000 O 0 5 -1.1148 -4.1105 0.0000 N 0 3 -1.1250 -4.7738 0.0000 O 0 0 -0.3907 -3.7059 0.0000 C 0 0 0.3885 -4.1378 0.0000 C 0 0 1.0639 -3.6947 0.0000 C 0 0 1.8418 -3.9570 0.0000 N 0 0 2.3266 -3.3065 0.0000 N 0 0 1.8563 -2.6296 0.0000 N 0 0 1.0916 -2.9091 0.0000 C 0 0 0.3396 -2.4787 0.0000 C 0 0 0.2145 -1.6900 0.0000 N 0 0 -0.6589 -1.5699 0.0000 N 0 0 -1.0014 -2.3160 0.0000 N 0 0 -0.3827 -2.8809 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 6 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 4 15 1 0 11 15 2 0 M CHG 2 1 -1 2 1 M END > 1192233 > 1 $$$$ SciTegic03261213292D 22 25 0 0 0 0 999 V2000 6.0012 -2.9139 0.0000 O 0 5 5.6328 -3.4615 0.0000 N 0 3 5.9230 -4.0542 0.0000 O 0 0 4.8093 -3.4047 0.0000 C 0 0 4.4455 -2.6643 0.0000 C 0 0 3.6223 -2.6092 0.0000 C 0 0 3.1649 -3.2925 0.0000 C 0 0 3.5268 -4.0348 0.0000 C 0 0 4.3500 -4.0900 0.0000 C 0 0 2.3395 -3.2992 0.0000 N 0 0 1.8571 -3.9764 0.0000 N 0 0 1.0625 -3.7139 0.0000 C 0 0 0.3465 -4.1297 0.0000 C 0 0 -0.3454 -3.7024 0.0000 C 0 0 -0.3736 -2.8898 0.0000 C 0 0 -1.0603 -2.4712 0.0000 C 0 0 -1.0936 -1.6499 0.0000 C 0 0 -0.3776 -1.2341 0.0000 C 0 0 0.3455 -1.6549 0.0000 C 0 0 0.3425 -2.4740 0.0000 C 0 0 1.0605 -2.8860 0.0000 C 0 0 1.8453 -2.6288 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 20 21 1 0 12 21 1 0 21 22 2 0 10 22 1 0 M CHG 2 1 -1 2 1 M END > 1195228 > 1 $$$$ SciTegic03261213292D 22 25 0 0 0 0 999 V2000 5.9230 -4.0542 0.0000 C 0 0 5.6328 -3.4615 0.0000 N 0 0 6.0012 -2.9139 0.0000 C 0 0 4.8093 -3.4047 0.0000 C 0 0 4.4455 -2.6643 0.0000 C 0 0 3.6223 -2.6092 0.0000 C 0 0 3.1649 -3.2925 0.0000 C 0 0 3.5268 -4.0348 0.0000 C 0 0 4.3500 -4.0900 0.0000 C 0 0 2.3395 -3.2992 0.0000 N 0 0 1.8571 -3.9764 0.0000 N 0 0 1.0625 -3.7139 0.0000 C 0 0 0.3465 -4.1297 0.0000 C 0 0 -0.3454 -3.7024 0.0000 C 0 0 -0.3736 -2.8898 0.0000 C 0 0 -1.0603 -2.4712 0.0000 C 0 0 -1.0936 -1.6499 0.0000 C 0 0 -0.3776 -1.2341 0.0000 C 0 0 0.3455 -1.6549 0.0000 C 0 0 0.3425 -2.4740 0.0000 C 0 0 1.0605 -2.8860 0.0000 C 0 0 1.8453 -2.6288 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 20 21 1 0 12 21 1 0 21 22 2 0 10 22 1 0 M END > 1195230 > 1 $$$$ SciTegic03261213292D 31 34 0 0 0 0 999 V2000 0.4809 2.6363 0.0000 C 0 0 1.1389 2.5843 0.0000 O 0 0 1.4945 1.8395 0.0000 C 0 0 1.1208 1.2955 0.0000 O 0 0 2.3175 1.7745 0.0000 N 0 0 2.6731 1.0297 0.0000 C 0 0 3.4955 0.9636 0.0000 C 0 0 3.8494 0.2185 0.0000 C 0 0 3.3811 -0.4607 0.0000 C 0 0 2.5587 -0.3946 0.0000 C 0 0 2.2048 0.3505 0.0000 C 0 0 3.7353 -1.2063 0.0000 S 0 0 4.3932 -1.2590 0.0000 O 0 0 4.0187 -1.8023 0.0000 O 0 0 3.2671 -1.8862 0.0000 O 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 16 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 25 30 1 0 30 31 2 0 23 31 1 0 M END > 1211875 > 1 $$$$ SciTegic03261213292D 19 21 0 0 0 0 999 V2000 3.3172 -7.6376 0.0000 N 0 0 3.0629 -7.0285 0.0000 C 0 0 2.7447 -6.2668 0.0000 C 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 4.0638 -5.7162 0.0000 C 0 0 4.7183 -5.8005 0.0000 N 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 3 0 6 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 M END > 1211905 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 -0.9395 -2.5609 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 3.3240 -2.0105 0.0000 O 0 0 4.7030 -4.8264 0.0000 N 0 3 5.3615 -4.8708 0.0000 O 0 0 4.3353 -5.3745 0.0000 O 0 5 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 5 9 1 0 9 10 1 0 2 10 2 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 16 17 1 0 13 18 1 0 18 19 2 0 18 20 1 0 M CHG 2 18 1 20 -1 M END > 1212383 > 1 $$$$ SciTegic03261213292D 25 28 0 0 0 0 999 V2000 4.6141 -4.7173 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.2670 -1.8862 0.0000 O 0 0 3.7353 -1.2063 0.0000 C 0 0 4.3931 -1.2590 0.0000 O 0 0 3.3811 -0.4608 0.0000 C 0 0 3.8480 0.2194 0.0000 C 0 0 3.4925 0.9638 0.0000 C 0 0 2.6700 1.0283 0.0000 N 0 0 2.2031 0.3481 0.0000 C 0 0 2.5585 -0.3963 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 5 15 1 0 15 16 2 0 2 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 2 0 17 25 1 0 M END > 1222258 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 5.7767 -4.9278 0.0000 C 0 0 5.3374 -5.4202 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 1226002 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 4.7118 -3.9772 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.7315 -6.1906 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 2 8 1 0 7 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 1226004 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 5.5418 -6.0510 0.0000 C 0 0 5.3367 -5.4236 0.0000 O 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.8209 -3.8528 0.0000 O 0 0 4.6140 -3.2260 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 6 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 1226068 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 5.1752 -5.3881 0.0000 C 0 0 4.5292 -5.2529 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.7315 -6.1906 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 3.2583 -3.6731 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 2 9 1 0 6 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 1251916 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 -4.5193 -1.3481 0.0000 O 0 5 -3.9451 -1.6733 0.0000 N 0 3 -3.9399 -2.3333 0.0000 O 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2391 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 M CHG 2 1 -1 2 1 M END > 1255837 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 -3.9631 0.6370 0.0000 O 0 5 -3.9575 -0.0230 0.0000 N 0 3 -4.5265 -0.3576 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 M CHG 2 1 -1 2 1 M END > 1255839 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.8079 -1.5987 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 17 23 1 0 13 24 2 0 24 25 1 0 10 25 1 0 25 26 2 0 8 26 1 0 M END > 1255859 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.9494 -1.6843 0.0000 O 0 0 -3.9425 -2.3442 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 23 26 2 0 19 26 1 0 15 27 2 0 27 28 1 0 12 28 1 0 28 29 2 0 10 29 1 0 M END > 1255861 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.9494 -1.6843 0.0000 N 0 3 -3.9425 -2.3442 0.0000 O 0 0 -4.5246 -1.3606 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 22 24 1 0 24 25 2 0 24 26 1 0 14 27 2 0 27 28 1 0 11 28 1 0 28 29 2 0 9 29 1 0 M CHG 2 24 1 26 -1 M END > 1255863 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.8216 -0.1139 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 19 25 1 0 15 26 2 0 26 27 1 0 12 27 1 0 27 28 2 0 10 28 1 0 M END > 1255869 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6578 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.8215 -0.1139 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 18 24 1 0 14 25 2 0 25 26 1 0 11 26 1 0 26 27 2 0 9 27 1 0 M END > 1255871 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 -4.5265 -0.3576 0.0000 C 0 0 -3.9575 -0.0230 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.6229 -3.4596 0.0000 O 0 0 5.9119 -4.0530 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 2 0 17 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 2 0 21 28 1 0 M END > 1255873 > 1 $$$$ SciTegic03261213292D 30 33 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.9664 -0.0339 0.0000 N 0 3 -4.5344 -0.3700 0.0000 O 0 0 -3.9736 0.6261 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 22 25 1 0 25 26 2 0 25 27 1 0 15 28 2 0 28 29 1 0 12 29 1 0 29 30 2 0 10 30 1 0 M CHG 2 25 1 27 -1 M END > 1255879 > 1 $$$$ SciTegic03261213292D 31 34 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.8079 -1.5987 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.9648 -0.0309 0.0000 N 0 3 -3.9699 0.6290 0.0000 O 0 0 -4.5338 -0.3652 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 19 25 1 0 22 26 1 0 26 27 2 0 26 28 1 0 15 29 2 0 29 30 1 0 12 30 1 0 30 31 2 0 10 31 1 0 M CHG 2 26 1 28 -1 M END > 1255887 > 1 $$$$ SciTegic03261213292D 30 33 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.8216 -0.1139 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.9495 -1.6842 0.0000 N 0 3 -3.9425 -2.3442 0.0000 O 0 0 -4.5247 -1.3605 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 18 24 1 0 23 25 1 0 25 26 2 0 25 27 1 0 14 28 2 0 28 29 1 0 11 29 1 0 29 30 2 0 9 30 1 0 M CHG 2 25 1 27 -1 M END > 1255891 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2726 0.0000 C 0 0 -2.9763 0.3279 0.0000 Br 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 19 24 2 0 15 25 2 0 25 26 1 0 12 26 1 0 26 27 2 0 10 27 1 0 M END > 1255897 > 1 $$$$ SciTegic03261213292D 25 28 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2726 0.0000 C 0 0 -2.9763 0.3279 0.0000 Br 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 2 0 21 22 1 0 17 22 2 0 13 23 2 0 23 24 1 0 10 24 1 0 24 25 2 0 8 25 1 0 M END > 1255899 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 5.1751 -5.3881 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.7118 -3.9772 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 5 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 1258764 > 1 $$$$ SciTegic03261213292D 18 20 0 0 0 0 999 V2000 -1.6539 -2.8128 0.0000 O 0 5 -1.0839 -2.4802 0.0000 N 0 3 -1.0874 -1.8202 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 7 11 1 0 11 12 1 0 4 12 2 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 M CHG 2 1 -1 2 1 M END > 1261781 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 6.5332 -4.9250 0.0000 O 0 5 5.8864 -4.7937 0.0000 N 0 3 5.6769 -4.1678 0.0000 O 0 0 5.3397 -5.4122 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 4.2447 -6.6463 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 8 22 2 0 4 22 1 0 M CHG 2 1 -1 2 1 M END > 1262799 > 1 $$$$ SciTegic03261213292D 25 28 0 0 0 0 999 V2000 -3.8032 -1.5883 0.0000 Cl 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2391 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 11 19 2 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 M END > 1264603 > 1 $$$$ SciTegic03261213292D 25 28 0 0 0 0 999 V2000 -3.8129 -0.1034 0.0000 Br 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 11 19 2 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 M END > 1264605 > 1 $$$$ SciTegic03261213292D 25 28 0 0 0 0 999 V2000 -3.8130 -0.1034 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 11 19 2 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 M END > 1264615 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 -3.9399 -2.3333 0.0000 C 0 0 -3.9451 -1.6733 0.0000 O 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2391 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 2 0 17 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 M END > 1264617 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 -4.5265 -0.3576 0.0000 C 0 0 -3.9575 -0.0230 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 2 0 17 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 M END > 1264619 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 -3.9593 0.6399 0.0000 C 0 0 -3.9558 -0.0200 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.9451 -1.6733 0.0000 N 0 3 -3.9399 -2.3333 0.0000 O 0 0 -4.5193 -1.3481 0.0000 O 0 5 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 18 22 1 0 22 23 1 0 15 23 2 0 20 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 M CHG 2 9 1 11 -1 M END > 1264621 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 -3.8130 -0.1034 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4202 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5167 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.9451 -1.6733 0.0000 N 0 3 -3.9399 -2.3333 0.0000 O 0 0 -4.5194 -1.3481 0.0000 O 0 5 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 17 21 1 0 21 22 1 0 14 22 2 0 19 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 M CHG 2 8 1 10 -1 M END > 1264623 > 1 $$$$ SciTegic03261213292D 28 32 0 0 0 0 999 V2000 -0.5170 -1.3194 0.0000 O 0 0 -1.0881 -1.6517 0.0000 C 0 0 -1.0850 -2.4779 0.0000 N 0 0 -0.3682 -2.8888 0.0000 C 0 0 -0.3687 -3.7126 0.0000 C 0 0 0.3539 -4.1342 0.0000 C 0 0 1.0666 -3.7127 0.0000 C 0 0 1.8495 -3.9638 0.0000 N 0 0 2.3313 -3.2913 0.0000 N 0 0 1.8497 -2.6389 0.0000 N 0 0 1.0667 -2.8897 0.0000 C 0 0 0.3541 -2.4681 0.0000 C 0 0 3.1575 -3.2855 0.0000 C 0 0 3.6165 -2.6024 0.0000 C 0 0 4.4404 -2.6592 0.0000 C 0 0 4.8032 -3.4010 0.0000 C 0 0 4.3422 -4.0860 0.0000 C 0 0 3.5183 -4.0293 0.0000 C 0 0 -1.8049 -1.2408 0.0000 C 0 0 -2.5241 -1.6609 0.0000 C 0 0 -3.2375 -1.2483 0.0000 C 0 0 -3.2319 -0.4153 0.0000 C 0 0 -2.5178 -0.0039 0.0000 C 0 0 -2.5173 0.8203 0.0000 C 0 0 -1.8031 1.2317 0.0000 C 0 0 -1.0897 0.8190 0.0000 C 0 0 -1.0902 -0.0052 0.0000 C 0 0 -1.8043 -0.4166 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 7 11 1 0 11 12 1 0 4 12 2 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 2 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 19 28 1 0 23 28 1 0 M END > 1264627 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 -5.2435 -0.1163 0.0000 C 0 0 -4.6691 -0.4414 0.0000 C 0 0 -3.9575 -0.0230 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 M END > 1264631 > 1 $$$$ SciTegic03261213292D 30 33 0 0 0 0 999 V2000 -4.5332 1.1328 0.0000 C 0 0 -3.9601 0.8054 0.0000 C 0 0 -3.9558 -0.0200 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.9451 -1.6733 0.0000 N 0 3 -3.9399 -2.3333 0.0000 O 0 0 -4.5193 -1.3481 0.0000 O 0 5 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 7 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 19 23 1 0 23 24 1 0 16 24 2 0 21 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 25 30 1 0 M CHG 2 10 1 12 -1 M END > 1264705 > 1 $$$$ SciTegic03261213292D 32 36 0 0 0 0 999 V2000 5.9086 -4.1057 0.0000 C 0 0 5.6255 -3.5088 0.0000 O 0 0 4.8019 -3.4418 0.0000 C 0 0 4.4469 -2.6962 0.0000 C 0 0 3.6238 -2.6309 0.0000 C 0 0 3.1575 -3.3091 0.0000 C 0 0 3.5106 -4.0568 0.0000 C 0 0 4.3338 -4.1221 0.0000 C 0 0 2.3313 -3.3053 0.0000 N 0 0 1.8512 -3.9590 0.0000 N 0 0 1.0677 -3.7100 0.0000 C 0 0 0.3562 -4.1334 0.0000 C 0 0 -0.3676 -3.7137 0.0000 C 0 0 -0.3693 -2.8901 0.0000 C 0 0 -1.0873 -2.4810 0.0000 N 0 0 -1.0926 -1.6548 0.0000 C 0 0 -0.5225 -1.3211 0.0000 O 0 0 -1.8104 -1.2459 0.0000 C 0 0 -2.5308 -1.6638 0.0000 C 0 0 -3.2478 -1.2573 0.0000 C 0 0 -3.9582 -1.6752 0.0000 C 0 0 -4.6752 -1.2687 0.0000 C 0 0 -4.6817 -0.4446 0.0000 C 0 0 -3.9714 -0.0267 0.0000 C 0 0 -3.2544 -0.4332 0.0000 C 0 0 -2.5440 -0.0153 0.0000 C 0 0 -1.8169 -0.4217 0.0000 C 0 0 -1.1058 -0.0013 0.0000 O 0 0 -1.1121 0.6594 0.0000 C 0 0 0.3519 -2.4673 0.0000 C 0 0 1.0656 -2.8870 0.0000 C 0 0 1.8478 -2.6341 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 25 26 1 0 26 27 2 0 18 27 1 0 27 28 1 0 28 29 1 0 14 30 2 0 30 31 1 0 11 31 1 0 31 32 2 0 9 32 1 0 M END > 1264707 > 1 $$$$ SciTegic03261213292D 22 25 0 0 0 0 999 V2000 1.6641 -5.2333 0.0000 O 0 0 2.1050 -4.7404 0.0000 S 0 0 2.3112 -5.3688 0.0000 O 0 0 2.9144 -4.9100 0.0000 C 0 0 3.4647 -4.2954 0.0000 C 0 0 4.2796 -4.4713 0.0000 C 0 0 4.5366 -5.2553 0.0000 C 0 0 5.3441 -5.4244 0.0000 C 0 0 5.6010 -6.2084 0.0000 C 0 0 5.0507 -6.8230 0.0000 C 0 0 4.2432 -6.6538 0.0000 C 0 0 3.9863 -5.8699 0.0000 C 0 0 3.1788 -5.7007 0.0000 C 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8516 -2.6403 0.0000 N 0 0 1.0676 -2.8907 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3689 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1358 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 1 2 2 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 7 12 1 0 12 13 2 0 4 13 1 0 2 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 1266074 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 5.5434 -6.0489 0.0000 C 0 0 5.3370 -5.4220 0.0000 C 0 0 5.7770 -4.9299 0.0000 C 0 0 5.9832 -5.5568 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 8 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 1266102 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 3.8067 -7.1401 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.8865 -4.7937 0.0000 N 0 3 5.6770 -4.1678 0.0000 O 0 0 6.5331 -4.9250 0.0000 O 0 5 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 5 21 1 0 21 22 2 0 21 23 1 0 M CHG 2 21 1 23 -1 M END > 1267362 > 1 $$$$ SciTegic03261213292D 17 19 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9414 -2.5637 0.0000 N 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 10 16 1 0 16 17 2 0 8 17 1 0 M END > 1268907 > 1 $$$$ SciTegic03261213292D 18 20 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 N 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 5 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 11 17 1 0 17 18 2 0 9 18 1 0 M END > 1268909 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 14 24 2 0 24 25 1 0 11 25 1 0 25 26 2 0 9 26 1 0 M END > 1268997 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2469 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -1.2496 -0.0901 0.0000 F 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 23 24 1 0 14 25 2 0 25 26 1 0 11 26 1 0 26 27 2 0 9 27 1 0 M END > 1268999 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -1.2496 -0.0900 0.0000 F 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 22 23 1 0 13 24 2 0 24 25 1 0 10 25 1 0 25 26 2 0 8 26 1 0 M END > 1269001 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2469 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -1.2496 -0.0901 0.0000 Cl 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 15 26 2 0 26 27 1 0 12 27 1 0 27 28 2 0 10 28 1 0 M END > 1269005 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6578 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2469 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8181 -0.4254 0.0000 C 0 0 -1.2496 -0.0901 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 23 24 1 0 14 25 2 0 25 26 1 0 11 26 1 0 26 27 2 0 9 27 1 0 M END > 1269011 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -1.2496 -0.0900 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 22 23 1 0 13 24 2 0 24 25 1 0 10 25 1 0 25 26 2 0 8 26 1 0 M END > 1269013 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 -1.1043 0.6586 0.0000 C 0 0 -1.0990 -0.0014 0.0000 O 0 0 -1.8103 -0.4202 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -2.5167 -1.6623 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 4.6288 -4.6785 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 2 0 17 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 2 0 21 28 1 0 M END > 1269015 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.8078 -1.5987 0.0000 Br 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 18 24 1 0 14 25 2 0 25 26 1 0 11 26 1 0 26 27 2 0 9 27 1 0 M END > 1269019 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6578 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.8078 -1.5987 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 18 24 1 0 14 25 2 0 25 26 1 0 11 26 1 0 26 27 2 0 9 27 1 0 M END > 1269023 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 -4.5073 -2.8337 0.0000 C 0 0 -3.9385 -2.4988 0.0000 C 0 0 -3.9451 -1.6733 0.0000 O 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4202 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5167 -1.6623 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 22 28 1 0 M END > 1269025 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 -4.5072 -2.8337 0.0000 C 0 0 -3.9385 -2.4988 0.0000 C 0 0 -3.9451 -1.6733 0.0000 O 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2391 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.6229 -3.4596 0.0000 O 0 0 5.9119 -4.0530 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 25 28 1 0 28 29 2 0 22 29 1 0 M END > 1269029 > 1 $$$$ SciTegic03261213292D 30 33 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6578 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.9495 -1.6842 0.0000 O 0 0 -3.9407 -2.5097 0.0000 C 0 0 -4.5084 -2.8461 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 23 27 2 0 19 27 1 0 15 28 2 0 28 29 1 0 12 29 1 0 29 30 2 0 10 30 1 0 M END > 1269031 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.8215 -0.1139 0.0000 Cl 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 19 25 1 0 15 26 2 0 26 27 1 0 12 27 1 0 27 28 2 0 10 28 1 0 M END > 1269035 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.8215 -0.1139 0.0000 Br 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 18 24 1 0 14 25 2 0 25 26 1 0 11 26 1 0 26 27 2 0 9 27 1 0 M END > 1269037 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 -3.8130 -0.1034 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4202 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5167 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 11 19 2 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 M END > 1269045 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.9664 -0.0339 0.0000 O 0 0 -4.5344 -0.3700 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 2 0 19 26 1 0 15 27 2 0 27 28 1 0 12 28 1 0 28 29 2 0 10 29 1 0 M END > 1269047 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 -5.2435 -0.1163 0.0000 C 0 0 -4.6691 -0.4414 0.0000 C 0 0 -3.9576 -0.0230 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4202 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5167 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 22 28 1 0 M END > 1269049 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.9664 -0.0339 0.0000 N 0 3 -4.5344 -0.3700 0.0000 O 0 0 -3.9736 0.6261 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 21 24 1 0 24 25 2 0 24 26 1 0 14 27 2 0 27 28 1 0 11 28 1 0 28 29 2 0 9 29 1 0 M CHG 2 24 1 26 -1 M END > 1269051 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.9665 -0.0339 0.0000 N 0 3 -4.5344 -0.3700 0.0000 O 0 0 -3.9737 0.6261 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 5 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 21 24 1 0 24 25 2 0 24 26 1 0 14 27 2 0 27 28 1 0 11 28 1 0 28 29 2 0 9 29 1 0 M CHG 2 24 1 26 -1 M END > 1269053 > 1 $$$$ SciTegic03261213292D 30 33 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.8079 -1.5987 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.9648 -0.0309 0.0000 N 0 3 -3.9699 0.6290 0.0000 O 0 0 -4.5338 -0.3652 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 18 24 1 0 21 25 1 0 25 26 2 0 25 27 1 0 14 28 2 0 28 29 1 0 11 29 1 0 29 30 2 0 9 30 1 0 M CHG 2 25 1 27 -1 M END > 1269061 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.8079 -1.5987 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.9648 -0.0309 0.0000 N 0 3 -3.9699 0.6290 0.0000 O 0 0 -4.5338 -0.3652 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 17 23 1 0 20 24 1 0 24 25 2 0 24 26 1 0 13 27 2 0 27 28 1 0 10 28 1 0 28 29 2 0 8 29 1 0 M CHG 2 24 1 26 -1 M END > 1269063 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.8216 -0.1139 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.9495 -1.6842 0.0000 N 0 3 -3.9425 -2.3442 0.0000 O 0 0 -4.5247 -1.3605 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 17 23 1 0 22 24 1 0 24 25 2 0 24 26 1 0 13 27 2 0 27 28 1 0 10 28 1 0 28 29 2 0 8 29 1 0 M CHG 2 24 1 26 -1 M END > 1269065 > 1 $$$$ SciTegic03261213292D 30 34 0 0 0 0 999 V2000 5.9086 -4.1057 0.0000 C 0 0 5.6255 -3.5088 0.0000 O 0 0 4.8019 -3.4418 0.0000 C 0 0 4.4469 -2.6962 0.0000 C 0 0 3.6238 -2.6309 0.0000 C 0 0 3.1575 -3.3091 0.0000 C 0 0 3.5106 -4.0568 0.0000 C 0 0 4.3338 -4.1221 0.0000 C 0 0 2.3313 -3.3053 0.0000 N 0 0 1.8512 -3.9590 0.0000 N 0 0 1.0677 -3.7100 0.0000 C 0 0 0.3562 -4.1334 0.0000 C 0 0 -0.3676 -3.7137 0.0000 C 0 0 -0.3693 -2.8901 0.0000 C 0 0 -1.0873 -2.4810 0.0000 N 0 0 -1.0926 -1.6548 0.0000 C 0 0 -0.5225 -1.3211 0.0000 O 0 0 -1.8104 -1.2459 0.0000 C 0 0 -1.8169 -0.4217 0.0000 C 0 0 -2.5440 -0.0153 0.0000 C 0 0 -3.2544 -0.4332 0.0000 C 0 0 -3.9714 -0.0267 0.0000 C 0 0 -4.6817 -0.4446 0.0000 C 0 0 -4.6752 -1.2687 0.0000 C 0 0 -3.9582 -1.6752 0.0000 C 0 0 -3.2478 -1.2573 0.0000 C 0 0 -2.5308 -1.6638 0.0000 C 0 0 0.3519 -2.4673 0.0000 C 0 0 1.0656 -2.8870 0.0000 C 0 0 1.8478 -2.6341 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 2 0 18 27 1 0 14 28 2 0 28 29 1 0 11 29 1 0 29 30 2 0 9 30 1 0 M END > 1269089 > 1 $$$$ SciTegic03261213292D 25 28 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2726 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 5 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 2 0 14 23 2 0 23 24 1 0 11 24 1 0 24 25 2 0 9 25 1 0 M END > 1269093 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2726 0.0000 C 0 0 -2.9763 0.3279 0.0000 Br 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 18 23 2 0 14 24 2 0 24 25 1 0 11 25 1 0 25 26 2 0 9 26 1 0 M END > 1269095 > 1 $$$$ SciTegic03261213292D 25 28 0 0 0 0 999 V2000 -1.2410 -0.0865 0.0000 Cl 0 0 -1.8103 -0.4203 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 11 19 2 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 M END > 1269113 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 -1.1043 0.6586 0.0000 C 0 0 -1.0990 -0.0014 0.0000 O 0 0 -1.8103 -0.4203 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 2 0 17 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 M END > 1269115 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 -1.2410 -0.0865 0.0000 F 0 0 -1.8103 -0.4203 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 4.6287 -4.6785 0.0000 Cl 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 11 19 2 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 20 26 1 0 M END > 1269469 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 -3.8032 -1.5883 0.0000 F 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2391 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 4.6287 -4.6785 0.0000 Cl 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 11 19 2 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 20 26 1 0 M END > 1269471 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 -1.1043 0.6586 0.0000 C 0 0 -1.0990 -0.0014 0.0000 O 0 0 -1.8103 -0.4203 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 4.6287 -4.6785 0.0000 Cl 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 2 0 17 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 21 27 1 0 M END > 1269489 > 1 $$$$ SciTegic03261213292D 30 33 0 0 0 0 999 V2000 -3.9593 0.6399 0.0000 C 0 0 -3.9558 -0.0200 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.9451 -1.6733 0.0000 N 0 3 -3.9399 -2.3333 0.0000 O 0 0 -4.5193 -1.3481 0.0000 O 0 5 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 4.6287 -4.6785 0.0000 Cl 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 18 22 1 0 22 23 1 0 15 23 2 0 20 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 28 30 2 0 24 30 1 0 M CHG 2 9 1 11 -1 M END > 1269491 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 -4.5193 -1.3481 0.0000 O 0 5 -3.9451 -1.6733 0.0000 N 0 3 -3.9399 -2.3333 0.0000 O 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2391 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 4.6287 -4.6785 0.0000 Cl 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 22 28 1 0 M CHG 2 1 -1 2 1 M END > 1269493 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 -3.9631 0.6370 0.0000 O 0 5 -3.9575 -0.0230 0.0000 N 0 3 -4.5265 -0.3576 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 4.6287 -4.6785 0.0000 Cl 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 22 28 1 0 M CHG 2 1 -1 2 1 M END > 1269495 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 -5.2435 -0.1163 0.0000 C 0 0 -4.6691 -0.4414 0.0000 C 0 0 -3.9575 -0.0230 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 4.6287 -4.6785 0.0000 Cl 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 22 28 1 0 M END > 1269507 > 1 $$$$ SciTegic03261213292D 24 27 0 0 0 0 999 V2000 4.6141 -4.7174 0.0000 Cl 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2726 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 17 21 2 0 13 22 2 0 22 23 1 0 10 23 1 0 23 24 2 0 8 24 1 0 M END > 1269511 > 1 $$$$ SciTegic03261213292D 31 34 0 0 0 0 999 V2000 -4.5332 1.1328 0.0000 C 0 0 -3.9601 0.8054 0.0000 C 0 0 -3.9558 -0.0200 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.9451 -1.6733 0.0000 N 0 3 -3.9399 -2.3333 0.0000 O 0 0 -4.5193 -1.3481 0.0000 O 0 5 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 4.6287 -4.6785 0.0000 Cl 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 7 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 19 23 1 0 23 24 1 0 16 24 2 0 21 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 29 31 2 0 25 31 1 0 M CHG 2 10 1 12 -1 M END > 1269515 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 -4.5072 -2.8337 0.0000 C 0 0 -3.9385 -2.4988 0.0000 C 0 0 -3.9451 -1.6733 0.0000 O 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2391 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 4.6287 -4.6785 0.0000 Cl 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 22 28 1 0 M END > 1269521 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 -3.1043 1.1403 0.0000 O 0 5 -2.5312 0.8131 0.0000 N 0 3 -1.9613 1.1459 0.0000 O 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.8129 -0.1034 0.0000 Cl 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 6 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 17 21 1 0 21 22 1 0 14 22 2 0 19 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 M CHG 2 1 -1 2 1 M END > 1269643 > 1 $$$$ SciTegic03261213292D 30 33 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.8215 -0.1139 0.0000 Cl 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.9494 -1.6843 0.0000 N 0 3 -3.9425 -2.3442 0.0000 O 0 0 -4.5246 -1.3606 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 18 24 1 0 23 25 1 0 25 26 2 0 25 27 1 0 14 28 2 0 28 29 1 0 11 29 1 0 29 30 2 0 9 30 1 0 M CHG 2 25 1 27 -1 M END > 1269649 > 1 $$$$ SciTegic03261213292D 30 33 0 0 0 0 999 V2000 -1.9613 1.1459 0.0000 C 0 0 -2.5312 0.8131 0.0000 O 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.9451 -1.6733 0.0000 O 0 0 -3.9399 -2.3333 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.9558 -0.0200 0.0000 O 0 0 -3.9593 0.6399 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 3 10 1 0 10 11 1 0 11 12 1 0 5 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 19 23 1 0 23 24 1 0 16 24 2 0 21 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 25 30 1 0 M END > 1269679 > 1 $$$$ SciTegic03261213292D 32 35 0 0 0 0 999 V2000 -1.9613 1.1459 0.0000 C 0 0 -2.5312 0.8131 0.0000 O 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4202 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5167 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.9451 -1.6733 0.0000 O 0 0 -3.9399 -2.3333 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.9559 -0.0200 0.0000 O 0 0 -3.9593 0.6399 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 4.6288 -4.6785 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 3 10 1 0 10 11 1 0 11 12 1 0 5 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 19 23 1 0 23 24 1 0 16 24 2 0 21 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 1 0 30 32 2 0 25 32 1 0 M END > 1269681 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 -2.6523 1.0220 0.0000 O 0 5 -3.0357 0.4849 0.0000 N 0 3 -3.6926 0.5485 0.0000 O 0 0 -2.6941 -0.2651 0.0000 C 0 0 -1.8860 -0.4313 0.0000 O 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5459 -1.5916 0.0000 C 0 0 -3.1020 -0.9822 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1554 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 4 8 2 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 2 0 17 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 M CHG 2 1 -1 2 1 M END > 1269855 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2726 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 -3.0459 0.4765 0.0000 N 0 3 -3.7030 0.5383 0.0000 O 0 0 -2.6639 1.0146 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 17 21 2 0 19 22 1 0 22 23 2 0 22 24 1 0 13 25 2 0 25 26 1 0 10 26 1 0 26 27 2 0 8 27 1 0 M CHG 2 22 1 24 -1 M END > 1269857 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2726 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 -3.0459 0.4765 0.0000 N 0 3 -3.7030 0.5383 0.0000 O 0 0 -2.6639 1.0146 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 2 0 20 23 1 0 23 24 2 0 23 25 1 0 14 26 2 0 26 27 1 0 11 27 1 0 27 28 2 0 9 28 1 0 M CHG 2 23 1 25 -1 M END > 1269859 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2726 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 -3.0459 0.4765 0.0000 N 0 3 -3.7030 0.5383 0.0000 O 0 0 -2.6639 1.0146 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 5 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 2 0 20 23 1 0 23 24 2 0 23 25 1 0 14 26 2 0 26 27 1 0 11 27 1 0 27 28 2 0 9 28 1 0 M CHG 2 23 1 25 -1 M END > 1269861 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2726 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 -3.0459 0.4765 0.0000 N 0 3 -3.7030 0.5383 0.0000 O 0 0 -2.6639 1.0146 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 2 0 21 24 1 0 24 25 2 0 24 26 1 0 15 27 2 0 27 28 1 0 12 28 1 0 28 29 2 0 10 29 1 0 M CHG 2 24 1 26 -1 M END > 1269863 > 1 $$$$ SciTegic03261213292D 31 34 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6578 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2469 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8181 -0.4254 0.0000 C 0 0 -1.2496 -0.0901 0.0000 Cl 0 0 -3.9512 -1.6813 0.0000 N 0 3 -4.5253 -1.3558 0.0000 O 0 0 -3.9463 -2.3413 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 21 26 1 0 26 27 2 0 26 28 1 0 15 29 2 0 29 30 1 0 12 30 1 0 30 31 2 0 10 31 1 0 M CHG 2 26 1 28 -1 M END > 1285194 > 1 $$$$ SciTegic03261213292D 27 31 0 0 0 0 999 V2000 -0.5181 -1.3220 0.0000 O 0 0 -1.0881 -1.6548 0.0000 C 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.8828 -0.4447 0.0000 O 0 0 -2.6850 -0.2682 0.0000 C 0 0 -3.0887 0.4537 0.0000 C 0 0 -3.9245 0.4527 0.0000 C 0 0 -4.3379 -0.2581 0.0000 C 0 0 -3.9256 -0.9852 0.0000 C 0 0 -3.0984 -0.9790 0.0000 C 0 0 -2.5483 -1.5888 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 7 11 1 0 11 12 1 0 4 12 2 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 2 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 26 27 1 0 19 27 2 0 M END > 1285336 > 1 $$$$ SciTegic03261213292D 29 33 0 0 0 0 999 V2000 5.9033 -4.1053 0.0000 C 0 0 5.6205 -3.5090 0.0000 O 0 0 4.7979 -3.4420 0.0000 C 0 0 4.4434 -2.6971 0.0000 C 0 0 3.6210 -2.6317 0.0000 C 0 0 3.1552 -3.3092 0.0000 C 0 0 3.5078 -4.0560 0.0000 C 0 0 4.3302 -4.1215 0.0000 C 0 0 2.3298 -3.3054 0.0000 N 0 0 1.8503 -3.9583 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1324 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3683 -2.8910 0.0000 C 0 0 -1.0859 -2.4834 0.0000 N 0 0 -1.0924 -1.6581 0.0000 C 0 0 -0.5233 -1.3238 0.0000 O 0 0 -1.8101 -1.2506 0.0000 C 0 0 -1.8903 -0.4503 0.0000 O 0 0 -2.6929 -0.2760 0.0000 C 0 0 -3.0985 0.4448 0.0000 C 0 0 -3.9342 0.4415 0.0000 C 0 0 -4.3457 -0.2704 0.0000 C 0 0 -3.9313 -0.9962 0.0000 C 0 0 -3.1043 -0.9878 0.0000 C 0 0 -2.5526 -1.5962 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 25 26 1 0 18 26 2 0 14 27 2 0 27 28 1 0 11 28 1 0 28 29 2 0 9 29 1 0 M END > 1285338 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6578 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2503 0.0000 C 0 0 -1.8168 -0.4249 0.0000 C 0 0 -2.5337 -0.0165 0.0000 C 0 0 -2.5384 0.8084 0.0000 C 0 0 -1.8264 1.2251 0.0000 C 0 0 -1.1096 0.8167 0.0000 C 0 0 -1.1048 -0.0082 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 14 25 2 0 25 26 1 0 11 26 1 0 26 27 2 0 9 27 1 0 M END > 1285350 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 7.6031 -5.8719 0.0000 C 0 0 6.9563 -5.7408 0.0000 O 0 0 6.4093 -6.3590 0.0000 C 0 0 6.6189 -6.9848 0.0000 O 0 0 5.6004 -6.1949 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 4.2447 -6.6463 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 8 22 1 0 22 23 2 0 5 23 1 0 M END > 1287252 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.9712 0.7944 0.0000 C 0 0 -3.2605 1.2135 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -1.9739 1.1428 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 13 26 2 0 26 27 1 0 10 27 1 0 27 28 2 0 8 28 1 0 M END > 1289496 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6208 -3.5091 0.0000 O 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 -3.9635 -0.0305 0.0000 C 0 0 -3.9711 0.7944 0.0000 C 0 0 -3.2605 1.2134 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -1.9738 1.1428 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 25 26 1 0 14 27 2 0 27 28 1 0 11 28 1 0 28 29 2 0 9 29 1 0 M END > 1289498 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 -1.9619 1.1484 0.0000 C 0 0 -2.5313 0.8147 0.0000 C 0 0 -3.2485 1.2225 0.0000 C 0 0 -3.9602 0.8053 0.0000 C 0 0 -3.9547 -0.0196 0.0000 C 0 0 -3.2376 -0.4274 0.0000 C 0 0 -2.5258 -0.0103 0.0000 C 0 0 -1.8091 -0.4198 0.0000 O 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 4.6287 -4.6785 0.0000 Cl 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 22 28 1 0 M END > 1289500 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 4.4832 -8.3222 0.0000 C 0 0 3.8778 -8.0601 0.0000 N 0 0 3.1654 -8.4756 0.0000 C 0 0 2.5500 -7.9265 0.0000 C 0 0 2.8821 -7.1716 0.0000 C 0 0 3.6947 -7.2631 0.0000 C 0 0 4.2429 -6.6463 0.0000 C 0 0 3.9832 -5.8629 0.0000 N 0 0 3.1752 -5.6956 0.0000 N 0 0 2.9156 -4.9122 0.0000 C 0 0 3.3544 -4.4195 0.0000 O 0 0 2.1075 -4.7450 0.0000 C 0 0 1.8483 -3.9630 0.0000 N 0 0 2.3297 -3.2915 0.0000 N 0 0 1.8486 -2.6397 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3549 -2.4690 0.0000 C 0 0 -0.3669 -2.8898 0.0000 C 0 0 -0.3672 -3.7119 0.0000 C 0 0 0.3545 -4.1330 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 2 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 1293502 > 1 $$$$ SciTegic03261213292D 28 31 0 0 1 0 999 V2000 1.9912 -8.0119 0.0000 C 0 0 2.6518 -8.0164 0.0000 C 0 0 3.0703 -7.3040 0.0000 O 0 0 3.8965 -7.3096 0.0000 C 0 0 4.2226 -7.8841 0.0000 O 0 0 4.3143 -6.5983 0.0000 C 0 0 5.1326 -6.5191 0.0000 C 0 0 5.7396 -7.0824 0.0000 C 0 0 6.5353 -6.8237 0.0000 C 0 0 6.7100 -6.0195 0.0000 C 0 0 7.3395 -5.8194 0.0000 C 0 0 6.0932 -5.4541 0.0000 C 0 0 5.3072 -5.7149 0.0000 C 0 0 4.5954 -5.3035 0.0000 S 0 0 3.9819 -5.8584 0.0000 C 0 0 3.1743 -5.6908 0.0000 N 0 0 2.9145 -4.9064 0.0000 C 0 0 3.3540 -4.4132 0.0000 O 0 0 2.1055 -4.7387 0.0000 C 0 0 1.8458 -3.9543 0.0000 N 0 0 2.3318 -3.2939 0.0000 N 0 0 1.8507 -2.6409 0.0000 N 0 0 1.0675 -2.8910 0.0000 C 0 0 0.3553 -2.4688 0.0000 C 0 0 -0.3678 -2.8895 0.0000 C 0 0 -0.3686 -3.7126 0.0000 C 0 0 0.3536 -4.1350 0.0000 C 0 0 1.0666 -3.7141 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 7 13 2 0 13 14 1 0 14 15 1 0 6 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 M END > 1294694 > 1 $$$$ SciTegic03261213292D 15 16 0 0 0 0 999 V2000 0.9311 -1.3167 0.0000 O 0 0 0.3583 -1.6441 0.0000 C 0 0 -0.2115 -1.3116 0.0000 O 0 0 0.3550 -2.4691 0.0000 C 0 0 -0.3668 -2.8898 0.0000 C 0 0 -0.3670 -3.7118 0.0000 C 0 0 0.3546 -4.1329 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 1.8482 -3.9628 0.0000 N 0 0 2.3294 -3.2914 0.0000 N 0 0 1.8485 -2.6398 0.0000 N 0 0 1.0666 -2.8902 0.0000 C 0 0 -1.0836 -4.1209 0.0000 N 0 3 -1.0872 -4.7806 0.0000 O 0 0 -1.6532 -3.7880 0.0000 O 0 5 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 4 12 1 0 8 12 2 0 6 13 1 0 13 14 2 0 13 15 1 0 M CHG 2 13 1 15 -1 M END > 1295356 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 -4.5339 1.1316 0.0000 C 0 0 -3.9602 0.8053 0.0000 C 0 0 -3.2484 1.2225 0.0000 C 0 0 -2.5313 0.8147 0.0000 C 0 0 -2.5258 -0.0103 0.0000 C 0 0 -1.8091 -0.4198 0.0000 O 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 -3.2376 -0.4274 0.0000 C 0 0 -3.9547 -0.0196 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 11 19 2 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 5 27 1 0 27 28 2 0 2 28 1 0 M END > 1298083 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2605 1.2135 0.0000 C 0 0 -3.9712 0.7944 0.0000 C 0 0 -4.5458 1.1192 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 14 27 2 0 27 28 1 0 11 28 1 0 28 29 2 0 9 29 1 0 M END > 1298089 > 1 $$$$ SciTegic03261213292D 30 33 0 0 0 0 999 V2000 -5.2474 0.8774 0.0000 C 0 0 -4.6785 1.2119 0.0000 C 0 0 -3.9602 0.8053 0.0000 C 0 0 -3.2484 1.2225 0.0000 C 0 0 -2.5313 0.8147 0.0000 C 0 0 -2.5257 -0.0103 0.0000 C 0 0 -1.8090 -0.4198 0.0000 O 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.0881 -1.6548 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.6228 -3.4596 0.0000 O 0 0 5.9119 -4.0530 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 -3.2376 -0.4274 0.0000 C 0 0 -3.9547 -0.0196 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 2 0 17 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 2 0 21 28 1 0 6 29 1 0 29 30 2 0 3 30 1 0 M END > 1298091 > 1 $$$$ SciTegic03261213292D 30 33 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4248 0.0000 O 0 0 -2.5347 -0.0173 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2606 1.2135 0.0000 C 0 0 -3.9712 0.7945 0.0000 C 0 0 -4.5458 1.1192 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -4.5321 -0.3657 0.0000 C 0 0 -3.2454 -0.4363 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 2 0 20 27 1 0 14 28 2 0 28 29 1 0 11 29 1 0 29 30 2 0 9 30 1 0 M END > 1298093 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 -4.5339 1.1316 0.0000 C 0 0 -3.9602 0.8053 0.0000 C 0 0 -3.2484 1.2225 0.0000 C 0 0 -2.5313 0.8147 0.0000 C 0 0 -2.5257 -0.0103 0.0000 C 0 0 -1.8090 -0.4198 0.0000 O 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.0881 -1.6548 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 4.6287 -4.6785 0.0000 Cl 0 0 3.5158 -4.0288 0.0000 C 0 0 -3.2376 -0.4274 0.0000 C 0 0 -3.9547 -0.0196 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 11 19 2 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 20 26 1 0 5 27 1 0 27 28 2 0 2 28 1 0 M END > 1298097 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6208 -3.5091 0.0000 O 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 -3.9635 -0.0305 0.0000 C 0 0 -3.9711 0.7944 0.0000 C 0 0 -3.2605 1.2134 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -1.9738 1.1428 0.0000 Cl 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 25 26 1 0 14 27 2 0 27 28 1 0 11 28 1 0 28 29 2 0 9 29 1 0 M END > 1298113 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4248 0.0000 O 0 0 -2.5347 -0.0173 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2606 1.2135 0.0000 C 0 0 -3.9712 0.7945 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4363 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 5 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 14 26 2 0 26 27 1 0 11 27 1 0 27 28 2 0 9 28 1 0 M END > 1299855 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 4.6141 -4.7174 0.0000 Cl 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2605 1.2135 0.0000 C 0 0 -3.9712 0.7944 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 13 25 2 0 25 26 1 0 10 26 1 0 26 27 2 0 8 27 1 0 M END > 1299857 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.8078 -1.5987 0.0000 Cl 0 0 -3.2469 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -1.1079 -0.0046 0.0000 O 0 0 -1.1150 0.6554 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 23 24 2 0 18 24 1 0 24 25 1 0 25 26 1 0 14 27 2 0 27 28 1 0 11 28 1 0 28 29 2 0 9 29 1 0 M END > 1299867 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 -1.9619 1.1484 0.0000 C 0 0 -2.5313 0.8147 0.0000 C 0 0 -3.2485 1.2225 0.0000 C 0 0 -3.9602 0.8053 0.0000 C 0 0 -3.9547 -0.0196 0.0000 C 0 0 -3.2376 -0.4274 0.0000 C 0 0 -2.5258 -0.0103 0.0000 C 0 0 -1.8091 -0.4198 0.0000 O 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 M END > 1305123 > 1 $$$$ SciTegic03261213292D 30 33 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9746 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 -3.9635 -0.0305 0.0000 C 0 0 -3.9712 0.7944 0.0000 C 0 0 -3.2605 1.2134 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -1.9738 1.1428 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 26 27 1 0 15 28 2 0 28 29 1 0 12 29 1 0 29 30 2 0 10 30 1 0 M END > 1305125 > 1 $$$$ SciTegic03261213292D 30 33 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.9647 -0.0309 0.0000 O 0 0 -3.9698 0.6290 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.9494 -1.6843 0.0000 O 0 0 -3.9425 -2.3442 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 1 0 25 26 1 0 24 27 2 0 18 27 1 0 14 28 2 0 28 29 1 0 11 29 1 0 29 30 2 0 9 30 1 0 M END > 1305352 > 1 $$$$ SciTegic03261213292D 24 27 0 0 0 0 999 V2000 -0.5181 -1.3220 0.0000 O 0 0 -1.0881 -1.6547 0.0000 C 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.2338 -1.2546 0.0000 N 0 0 -2.5166 -1.6623 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 7 11 1 0 11 12 1 0 4 12 2 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 2 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 1305468 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 N 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 15 25 2 0 25 26 1 0 12 26 1 0 26 27 2 0 10 27 1 0 M END > 1305470 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 4.3086 -5.4106 0.0000 C 0 0 4.6837 -4.8676 0.0000 O 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 14 24 2 0 24 25 1 0 11 25 1 0 25 26 2 0 9 26 1 0 M END > 1305836 > 1 $$$$ SciTegic03261213292D 31 35 0 0 0 0 999 V2000 6.6327 -4.3080 0.0000 C 0 0 5.9749 -4.2545 0.0000 C 0 0 5.6211 -3.5087 0.0000 O 0 0 4.7983 -3.4417 0.0000 C 0 0 4.4437 -2.6968 0.0000 C 0 0 3.6212 -2.6315 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5082 -4.0560 0.0000 C 0 0 4.3306 -4.1213 0.0000 C 0 0 2.3301 -3.3054 0.0000 N 0 0 1.8504 -3.9583 0.0000 N 0 0 1.0676 -3.7097 0.0000 C 0 0 0.3566 -4.1327 0.0000 C 0 0 -0.3665 -3.7134 0.0000 C 0 0 -0.3681 -2.8904 0.0000 C 0 0 -1.0854 -2.4818 0.0000 N 0 0 -1.0907 -1.6565 0.0000 C 0 0 -0.5212 -1.3230 0.0000 O 0 0 -1.8079 -1.2478 0.0000 C 0 0 -1.8145 -0.4244 0.0000 C 0 0 -2.5409 -0.0184 0.0000 C 0 0 -3.2505 -0.4359 0.0000 C 0 0 -3.9668 -0.0298 0.0000 O 0 0 -4.6766 -0.4473 0.0000 C 0 0 -4.6700 -1.2706 0.0000 C 0 0 -3.9536 -1.6767 0.0000 O 0 0 -3.2440 -1.2592 0.0000 C 0 0 -2.5277 -1.6653 0.0000 C 0 0 0.3524 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6347 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 22 27 1 0 27 28 2 0 19 28 1 0 15 29 2 0 29 30 1 0 12 30 1 0 30 31 2 0 10 31 1 0 M END > 1309002 > 1 $$$$ SciTegic03261213292D 30 34 0 0 0 0 999 V2000 5.4563 -3.4939 0.0000 C 0 0 4.7983 -3.4416 0.0000 C 0 0 4.4436 -2.6967 0.0000 C 0 0 3.6212 -2.6315 0.0000 C 0 0 3.1554 -3.3091 0.0000 C 0 0 3.5082 -4.0560 0.0000 C 0 0 4.3306 -4.1213 0.0000 C 0 0 4.6144 -4.7171 0.0000 C 0 0 2.3300 -3.3053 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7134 0.0000 C 0 0 -0.3681 -2.8904 0.0000 C 0 0 -1.0855 -2.4818 0.0000 N 0 0 -1.0907 -1.6564 0.0000 C 0 0 -0.5212 -1.3230 0.0000 O 0 0 -1.8079 -1.2478 0.0000 C 0 0 -1.8145 -0.4244 0.0000 C 0 0 -2.5409 -0.0184 0.0000 C 0 0 -3.2506 -0.4359 0.0000 C 0 0 -3.9668 -0.0298 0.0000 O 0 0 -4.6766 -0.4473 0.0000 C 0 0 -4.6701 -1.2706 0.0000 C 0 0 -3.9537 -1.6767 0.0000 O 0 0 -3.2440 -1.2592 0.0000 C 0 0 -2.5277 -1.6653 0.0000 C 0 0 0.3524 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6347 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 5 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 21 26 1 0 26 27 2 0 18 27 1 0 14 28 2 0 28 29 1 0 11 29 1 0 29 30 2 0 9 30 1 0 M END > 1309004 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1029 -1.8514 0.0000 S 0 0 1.6619 -1.3604 0.0000 O 0 0 1.4572 -1.9877 0.0000 O 0 0 2.9105 -1.6805 0.0000 C 0 0 3.1662 -0.8962 0.0000 C 0 0 3.9733 -0.7254 0.0000 C 0 0 4.5248 -1.3391 0.0000 C 0 0 4.2691 -2.1234 0.0000 C 0 0 3.4619 -2.2942 0.0000 C 0 0 5.3327 -1.1698 0.0000 N 0 3 5.7731 -1.6613 0.0000 O 0 0 5.5383 -0.5427 0.0000 O 0 5 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 17 20 1 0 20 21 2 0 20 22 1 0 M CHG 2 20 1 22 -1 M END > 1311922 > 1 $$$$ SciTegic03261213292D 20 23 0 0 0 0 999 V2000 2.1066 -4.7400 0.0000 C 0 0 2.9163 -4.9079 0.0000 C 0 0 3.4698 -4.2845 0.0000 C 0 0 4.2770 -4.4552 0.0000 C 0 0 4.5308 -5.2492 0.0000 C 0 0 3.9794 -5.8628 0.0000 C 0 0 4.2353 -6.6471 0.0000 C 0 0 3.6838 -7.2607 0.0000 C 0 0 2.8767 -7.0901 0.0000 C 0 0 2.6208 -6.3058 0.0000 C 0 0 3.1722 -5.6922 0.0000 C 0 0 1.8466 -3.9549 0.0000 N 0 0 2.3331 -3.2938 0.0000 N 0 0 1.8515 -2.6403 0.0000 N 0 0 1.0677 -2.8907 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 2 11 1 0 6 11 1 0 1 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 1312772 > 1 $$$$ SciTegic03261213292D 18 20 0 0 0 0 999 V2000 3.2551 -3.6695 0.0000 Cl 0 0 3.4636 -4.2956 0.0000 C 0 0 4.2718 -4.4613 0.0000 C 0 0 4.5325 -5.2439 0.0000 C 0 0 3.9849 -5.8610 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 2.7387 -6.1890 0.0000 Cl 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 M END > 1312774 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 N 0 0 5.9961 -2.9660 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2726 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 2 0 15 24 2 0 24 25 1 0 12 25 1 0 25 26 2 0 10 26 1 0 M END > 1313598 > 1 $$$$ SciTegic03261213292D 30 34 0 0 0 0 999 V2000 5.4647 -3.4942 0.0000 Cl 0 0 4.8056 -3.4419 0.0000 C 0 0 4.4502 -2.6957 0.0000 C 0 0 3.6263 -2.6303 0.0000 C 0 0 3.1596 -3.3091 0.0000 C 0 0 3.5131 -4.0574 0.0000 C 0 0 4.3370 -4.1227 0.0000 C 0 0 2.3327 -3.3053 0.0000 N 0 0 1.8521 -3.9596 0.0000 N 0 0 1.0678 -3.7105 0.0000 C 0 0 0.3557 -4.1342 0.0000 C 0 0 -0.3688 -3.7141 0.0000 C 0 0 -0.3705 -2.8897 0.0000 C 0 0 -1.0891 -2.4804 0.0000 N 0 0 -1.0944 -1.6534 0.0000 C 0 0 -0.5238 -1.3193 0.0000 O 0 0 -1.8129 -1.2440 0.0000 C 0 0 -2.5340 -1.6624 0.0000 C 0 0 -3.2517 -1.2555 0.0000 C 0 0 -3.9627 -1.6738 0.0000 C 0 0 -4.6804 -1.2669 0.0000 C 0 0 -4.6870 -0.4420 0.0000 C 0 0 -3.9759 -0.0237 0.0000 C 0 0 -3.2582 -0.4305 0.0000 C 0 0 -2.5472 -0.0122 0.0000 O 0 0 -1.8195 -0.4190 0.0000 C 0 0 -1.2505 -0.0822 0.0000 O 0 0 0.3514 -2.4665 0.0000 C 0 0 1.0657 -2.8866 0.0000 C 0 0 1.8487 -2.6335 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 25 26 1 0 17 26 1 0 26 27 2 0 13 28 2 0 28 29 1 0 10 29 1 0 29 30 2 0 8 30 1 0 M END > 1313748 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 5.4671 -3.9869 0.0000 O 0 5 4.8209 -3.8528 0.0000 N 0 3 4.6140 -3.2260 0.0000 O 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.7315 -6.1906 0.0000 Cl 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 4 10 1 0 9 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M CHG 2 1 -1 2 1 M END > 1316516 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 3.6491 -3.0241 0.0000 C 0 0 3.2083 -3.5153 0.0000 O 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 4.1850 -6.4948 0.0000 Cl 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 3 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 1316550 > 1 $$$$ SciTegic03261213292D 24 27 0 0 0 0 999 V2000 6.9103 -5.6003 0.0000 C 0 0 6.7053 -4.9717 0.0000 O 0 0 5.8962 -4.8003 0.0000 C 0 0 5.6391 -4.0164 0.0000 C 0 0 4.8221 -3.8501 0.0000 C 0 0 4.2719 -4.4649 0.0000 C 0 0 3.4645 -4.2955 0.0000 C 0 0 2.9143 -4.9102 0.0000 C 0 0 3.1715 -5.6941 0.0000 C 0 0 3.9789 -5.8635 0.0000 C 0 0 4.5291 -5.2487 0.0000 C 0 0 5.3365 -5.4181 0.0000 C 0 0 2.1049 -4.7405 0.0000 S 0 0 1.6640 -5.2334 0.0000 O 0 0 2.3111 -5.3688 0.0000 O 0 0 1.8466 -3.9548 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8515 -2.6403 0.0000 N 0 0 1.0677 -2.8906 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3689 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7146 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 1 0 11 12 2 0 3 12 1 0 8 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 1316590 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 3.2583 -3.6731 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 5.1751 -5.3881 0.0000 Cl 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 2 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 1316604 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 4.7118 -3.9772 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.7315 -6.1906 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 Cl 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 2 8 1 0 7 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 2 0 12 21 1 0 15 21 1 0 M END > 1316662 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 7.8904 -4.4895 0.0000 C 0 0 7.2442 -4.3557 0.0000 C 0 0 6.6948 -4.9716 0.0000 C 0 0 5.8865 -4.8042 0.0000 C 0 0 5.3371 -5.4201 0.0000 O 0 0 4.5288 -5.2527 0.0000 C 0 0 3.9787 -5.8675 0.0000 C 0 0 3.1714 -5.6986 0.0000 C 0 0 2.9139 -4.9148 0.0000 C 0 0 3.4640 -4.3000 0.0000 C 0 0 4.2714 -4.4690 0.0000 C 0 0 2.1061 -4.7457 0.0000 S 0 0 1.6662 -5.2378 0.0000 O 0 0 2.3120 -5.3727 0.0000 O 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4689 0.0000 C 0 0 -0.3672 -2.8898 0.0000 C 0 0 -0.9394 -2.5610 0.0000 Cl 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1331 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 23 24 2 0 15 24 1 0 18 24 1 0 M END > 1316664 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 4.1850 -6.4948 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 5.1751 -5.3881 0.0000 Cl 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 Cl 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 4 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 2 0 12 21 1 0 15 21 1 0 M END > 1316678 > 1 $$$$ SciTegic03261213292D 13 14 0 0 0 0 999 V2000 3.2450 -2.0260 0.0000 O 0 0 3.5707 -2.5996 0.0000 C 0 0 4.2303 -2.6041 0.0000 O 0 0 3.1528 -3.3109 0.0000 C 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8498 -3.9580 0.0000 N 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3570 -4.1321 0.0000 C 0 0 -0.3657 -3.7129 0.0000 C 0 0 -0.3677 -2.8911 0.0000 C 0 0 0.3529 -2.4685 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.8466 -2.6352 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 7 12 1 0 12 13 2 0 5 13 1 0 M END > 1319228 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 6.4094 -6.3591 0.0000 O 0 0 6.9564 -5.7408 0.0000 C 0 0 7.7651 -5.9037 0.0000 C 0 0 8.3107 -5.2847 0.0000 C 0 0 8.0472 -4.5028 0.0000 C 0 0 7.2385 -4.3400 0.0000 C 0 0 6.6931 -4.9589 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 17 25 1 0 25 26 2 0 14 26 1 0 M END > 1322419 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 3.9050 -7.8900 0.0000 F 0 0 3.6968 -7.2638 0.0000 C 0 0 3.0504 -7.1310 0.0000 F 0 0 3.2586 -7.7573 0.0000 F 0 0 4.2447 -6.6463 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 1322454 > 1 $$$$ SciTegic03261213292D 23 26 0 0 0 0 999 V2000 3.3562 -4.4142 0.0000 O 0 0 2.9163 -4.9080 0.0000 C 0 0 2.1066 -4.7400 0.0000 C 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8516 -2.6403 0.0000 N 0 0 1.0677 -2.8906 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3530 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 3.1763 -5.6930 0.0000 N 0 0 3.9860 -5.8610 0.0000 C 0 0 4.5396 -5.2376 0.0000 C 0 0 5.3467 -5.4083 0.0000 C 0 0 5.6005 -6.2024 0.0000 C 0 0 5.0490 -6.8160 0.0000 C 0 0 5.3049 -7.6003 0.0000 C 0 0 4.7534 -8.2139 0.0000 C 0 0 3.9463 -8.0432 0.0000 C 0 0 3.6904 -7.2589 0.0000 C 0 0 4.2419 -6.6453 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 14 23 1 0 18 23 1 0 M END > 1325333 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 3.9076 -7.8907 0.0000 C 0 0 3.6981 -7.2649 0.0000 C 0 0 4.2447 -6.6463 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 1326461 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 5.8865 -4.7937 0.0000 N 0 0 5.6246 -4.0109 0.0000 C 0 0 4.9778 -3.8794 0.0000 O 0 0 6.1711 -3.3923 0.0000 C 0 0 5.9858 -2.5957 0.0000 O 0 0 6.6972 -2.1779 0.0000 C 0 0 7.3142 -2.7256 0.0000 C 0 0 6.9843 -3.4816 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 22 26 2 0 18 27 2 0 14 27 1 0 M END > 1329985 > 1 $$$$ SciTegic03261213292D 14 15 0 0 0 0 999 V2000 2.7359 -6.1876 0.0000 O 0 0 3.1746 -5.6949 0.0000 C 0 0 3.8204 -5.8288 0.0000 O 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 M END > 1330355 > 1 $$$$ SciTegic03261213292D 19 21 0 0 0 0 999 V2000 5.1751 -5.3881 0.0000 Br 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 M END > 1335906 > 1 $$$$ SciTegic03261213292D 31 34 0 0 0 0 999 V2000 -1.9613 1.1459 0.0000 C 0 0 -2.5312 0.8131 0.0000 O 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.9451 -1.6733 0.0000 O 0 0 -3.9399 -2.3333 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.9558 -0.0200 0.0000 O 0 0 -3.9593 0.6399 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 F 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 3 10 1 0 10 11 1 0 11 12 1 0 5 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 19 23 1 0 23 24 1 0 16 24 2 0 21 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 25 31 1 0 M END > 1337806 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 -0.5181 -1.3220 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -1.6612 -1.3272 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 F 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 8 12 1 0 12 13 1 0 5 13 2 0 10 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 14 20 1 0 M END > 1337808 > 1 $$$$ SciTegic03261213292D 25 27 0 0 0 0 999 V2000 7.9669 0.9483 0.0000 O 0 5 7.3069 0.9508 0.0000 N 0 3 6.9792 1.5237 0.0000 O 0 0 6.8917 0.2374 0.0000 C 0 0 7.3003 -0.4793 0.0000 C 0 0 6.8840 -1.1915 0.0000 C 0 0 6.0590 -1.1871 0.0000 C 0 0 5.6505 -0.4704 0.0000 C 0 0 6.0668 0.2419 0.0000 C 0 0 5.6410 -1.8988 0.0000 C 0 0 5.9668 -2.4727 0.0000 O 0 0 4.8156 -1.8931 0.0000 C 0 0 4.3975 -2.6049 0.0000 O 0 0 3.5721 -2.5992 0.0000 C 0 0 3.2462 -2.0253 0.0000 O 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 2 0 17 25 1 0 M CHG 2 1 -1 2 1 M END > 1341539 > 1 $$$$ SciTegic03261213292D 26 28 0 0 0 0 999 V2000 6.7335 -10.0826 0.0000 C 0 0 6.0872 -9.9488 0.0000 O 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 4.5802 -9.4891 0.0000 Br 0 0 5.0520 -6.8146 0.0000 C 0 0 5.4908 -6.3217 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 6 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 1341541 > 1 $$$$ SciTegic03261213292D 21 23 0 0 1 0 999 V2000 5.4910 -6.3235 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 1345456 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 6.2470 -6.3274 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 5.7778 -4.9185 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 5 19 1 0 19 20 2 0 2 20 1 0 20 21 1 0 M END > 1345920 > 1 $$$$ SciTegic03261213292D 19 22 0 0 0 0 999 V2000 2.0814 -4.6025 0.0000 O 0 5 1.8724 -3.9765 0.0000 N 0 3 1.0782 -3.7235 0.0000 C 0 0 0.3711 -4.1400 0.0000 C 0 0 -0.3879 -3.6826 0.0000 C 0 0 -0.3412 -2.8805 0.0000 C 0 0 -0.9534 -2.3402 0.0000 N 0 0 -0.6332 -1.5995 0.0000 O 0 0 0.1836 -1.6689 0.0000 N 0 0 0.3222 -2.4668 0.0000 C 0 0 1.0664 -2.9014 0.0000 C 0 0 1.8084 -2.6178 0.0000 N 0 0 2.3454 -3.3109 0.0000 N 0 0 3.1706 -3.2939 0.0000 C 0 0 3.6551 -3.9579 0.0000 C 0 0 4.4753 -3.8695 0.0000 C 0 0 4.8089 -3.1149 0.0000 C 0 0 4.3223 -2.4487 0.0000 C 0 0 3.5020 -2.5371 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 6 10 1 0 10 11 1 0 3 11 1 0 11 12 2 0 12 13 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 M CHG 2 1 -1 2 1 M END > 1347490 > 1 $$$$ SciTegic03261213292D 16 18 0 0 0 0 999 V2000 4.5085 -6.0550 0.0000 S 0 0 4.0635 -5.5680 0.0000 C 0 0 3.2441 -5.6603 0.0000 O 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.5120 -4.3532 0.0000 N 0 0 4.2291 -4.7603 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 2 0 15 16 1 0 2 16 2 0 M END > 1364796 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 6.2469 -6.3274 0.0000 Cl 0 0 5.6004 -6.1949 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 4.2447 -6.6463 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 5 19 1 0 19 20 2 0 2 20 1 0 M END > 1366742 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 5.5418 -6.0510 0.0000 C 0 0 5.3367 -5.4236 0.0000 O 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.7118 -3.9772 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 6 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 1370504 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 3.7942 -7.1437 0.0000 C 0 0 4.2350 -6.6525 0.0000 O 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 5.1751 -5.3881 0.0000 Cl 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 5 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 1370536 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 5.7767 -4.9278 0.0000 C 0 0 5.3374 -5.4202 0.0000 O 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 3.2583 -3.6731 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 3 9 1 0 6 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 1370552 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6578 0.0000 C 0 0 -1.6666 -1.3320 0.0000 O 0 0 -0.5235 -1.3236 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 15 20 2 0 20 21 1 0 11 21 1 0 21 22 2 0 9 22 1 0 M END > 1383210 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 -0.5138 -5.2813 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -1.6569 -5.2785 0.0000 O 0 0 -1.0821 -4.1244 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3566 -4.1326 0.0000 C 0 0 1.0676 -3.7096 0.0000 C 0 0 1.8504 -3.9584 0.0000 N 0 0 2.3301 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3525 -2.4680 0.0000 C 0 0 -0.3685 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1555 -3.3093 0.0000 C 0 0 3.6214 -2.6317 0.0000 C 0 0 4.4439 -2.6971 0.0000 C 0 0 4.7984 -3.4420 0.0000 C 0 0 5.4563 -3.4943 0.0000 Cl 0 0 4.3306 -4.1215 0.0000 C 0 0 3.5082 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 7 11 1 0 11 12 1 0 12 13 2 0 5 13 1 0 13 14 1 0 9 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 15 21 1 0 M END > 1383220 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 -1.8022 -6.0209 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 5.9038 -4.1054 0.0000 C 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 8 12 1 0 12 13 1 0 13 14 2 0 6 14 1 0 14 15 1 0 10 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 19 22 1 0 22 23 2 0 16 23 1 0 M END > 1383234 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 -2.3750 -6.5150 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 5.9038 -4.1054 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 9 13 1 0 13 14 1 0 14 15 2 0 7 15 1 0 15 16 1 0 11 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 20 23 1 0 23 24 2 0 17 24 1 0 M END > 1383284 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6578 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2503 0.0000 C 0 0 -1.8156 -0.5904 0.0000 C 0 0 -2.3794 -1.5846 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 19 21 1 0 15 22 2 0 22 23 1 0 11 23 1 0 23 24 2 0 9 24 1 0 M END > 1383286 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 -1.8022 -6.0210 0.0000 C 0 0 -1.8004 -5.3609 0.0000 C 0 0 -2.3711 -5.0295 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2813 0.0000 O 0 0 -1.0821 -4.1244 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3566 -4.1326 0.0000 C 0 0 1.0676 -3.7096 0.0000 C 0 0 1.8504 -3.9584 0.0000 N 0 0 2.3301 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3525 -2.4680 0.0000 C 0 0 -0.3685 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1555 -3.3093 0.0000 C 0 0 3.6214 -2.6317 0.0000 C 0 0 4.4439 -2.6971 0.0000 C 0 0 4.7984 -3.4420 0.0000 C 0 0 5.4563 -3.4943 0.0000 Cl 0 0 4.3306 -4.1215 0.0000 C 0 0 3.5082 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 9 13 1 0 13 14 1 0 14 15 2 0 7 15 1 0 15 16 1 0 11 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 17 23 1 0 M END > 1383290 > 1 $$$$ SciTegic03261213292D 25 27 0 0 0 0 999 V2000 -2.5203 -7.2575 0.0000 C 0 0 -2.5185 -6.5975 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 5.9038 -4.1054 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 10 14 1 0 14 15 1 0 15 16 2 0 8 16 1 0 16 17 1 0 12 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 2 0 18 25 1 0 M END > 1383320 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6578 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 15 25 2 0 25 26 1 0 11 26 1 0 26 27 2 0 9 27 1 0 M END > 1383348 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2605 1.2135 0.0000 C 0 0 -3.9712 0.7944 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 15 27 2 0 27 28 1 0 11 28 1 0 28 29 2 0 9 29 1 0 M END > 1383392 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6578 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2469 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8181 -0.4254 0.0000 C 0 0 -1.1079 -0.0046 0.0000 O 0 0 -1.1150 0.6554 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 25 26 1 0 15 27 2 0 27 28 1 0 11 28 1 0 28 29 2 0 9 29 1 0 M END > 1383394 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 -4.5199 -6.2547 0.0000 C 0 0 -3.9503 -6.5879 0.0000 O 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 5.9038 -4.1054 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 19 20 2 0 12 20 1 0 20 21 1 0 16 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 25 28 1 0 28 29 2 0 22 29 1 0 M END > 1383396 > 1 $$$$ SciTegic03261213292D 30 33 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.9495 -1.6842 0.0000 N 0 3 -3.9425 -2.3442 0.0000 O 0 0 -4.5247 -1.3605 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 23 25 1 0 25 26 2 0 25 27 1 0 15 28 2 0 28 29 1 0 11 29 1 0 29 30 2 0 9 30 1 0 M CHG 2 25 1 27 -1 M END > 1383414 > 1 $$$$ SciTegic03261213292D 30 33 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.9665 -0.0339 0.0000 N 0 3 -4.5344 -0.3700 0.0000 O 0 0 -3.9737 0.6261 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 22 25 1 0 25 26 2 0 25 27 1 0 15 28 2 0 28 29 1 0 11 29 1 0 29 30 2 0 9 30 1 0 M CHG 2 25 1 27 -1 M END > 1383416 > 1 $$$$ SciTegic03261213292D 31 35 0 0 0 0 999 V2000 5.9041 -4.1049 0.0000 C 0 0 5.6211 -3.5086 0.0000 O 0 0 4.7983 -3.4416 0.0000 C 0 0 4.4436 -2.6967 0.0000 C 0 0 3.6212 -2.6315 0.0000 C 0 0 3.1554 -3.3091 0.0000 C 0 0 3.5082 -4.0559 0.0000 C 0 0 4.3306 -4.1213 0.0000 C 0 0 2.3300 -3.3053 0.0000 N 0 0 1.8504 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3566 -4.1326 0.0000 C 0 0 -0.3664 -3.7134 0.0000 C 0 0 -0.9380 -4.0434 0.0000 C 0 0 -0.3681 -2.8904 0.0000 C 0 0 -1.0855 -2.4818 0.0000 N 0 0 -1.0908 -1.6564 0.0000 C 0 0 -0.5212 -1.3230 0.0000 O 0 0 -1.8080 -1.2478 0.0000 C 0 0 -1.8145 -0.4244 0.0000 C 0 0 -2.5409 -0.0184 0.0000 C 0 0 -3.2506 -0.4359 0.0000 C 0 0 -3.9669 -0.0298 0.0000 O 0 0 -4.6766 -0.4473 0.0000 C 0 0 -4.6701 -1.2707 0.0000 C 0 0 -3.9537 -1.6768 0.0000 O 0 0 -3.2440 -1.2593 0.0000 C 0 0 -2.5277 -1.6653 0.0000 C 0 0 0.3524 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6347 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 22 27 1 0 27 28 2 0 19 28 1 0 15 29 2 0 29 30 1 0 11 30 1 0 30 31 2 0 9 31 1 0 M END > 1383428 > 1 $$$$ SciTegic03261213292D 31 34 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -1.2496 -0.0900 0.0000 C 0 0 -2.5456 0.8059 0.0000 N 0 3 -3.1207 1.1299 0.0000 O 0 0 -1.9778 1.1422 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 23 26 1 0 26 27 2 0 26 28 1 0 15 29 2 0 29 30 1 0 11 30 1 0 30 31 2 0 9 31 1 0 M CHG 2 26 1 28 -1 M END > 1383430 > 1 $$$$ SciTegic03261213292D 33 36 0 0 0 0 999 V2000 -4.5232 -7.7450 0.0000 C 0 0 -3.9509 -7.4163 0.0000 C 0 0 -3.9486 -6.5909 0.0000 O 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -3.9415 -4.9376 0.0000 N 0 3 -3.9377 -4.2776 0.0000 O 0 0 -4.5151 -5.2641 0.0000 O 0 5 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 5.9038 -4.1054 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 7 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 18 22 1 0 22 23 1 0 23 24 2 0 16 24 1 0 24 25 1 0 20 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 29 32 1 0 32 33 2 0 26 33 1 0 M CHG 2 10 1 12 -1 M END > 1383448 > 1 $$$$ SciTegic03261213292D 33 36 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6578 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -2.5422 0.8060 0.0000 O 0 0 -1.9733 1.1404 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.9664 -0.0339 0.0000 O 0 0 -4.5344 -0.3700 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.9495 -1.6842 0.0000 O 0 0 -3.9425 -2.3442 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 21 24 2 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 1 0 28 29 1 0 27 30 2 0 19 30 1 0 15 31 2 0 31 32 1 0 11 32 1 0 32 33 2 0 9 33 1 0 M END > 1383450 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 C 0 0 -2.7023 -0.2726 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 S 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 15 24 2 0 24 25 1 0 11 25 1 0 25 26 2 0 9 26 1 0 M END > 1385446 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 -1.8083 -0.5852 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.3749 -1.5780 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1554 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 5.4580 -3.4466 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 10 14 1 0 14 15 1 0 7 15 2 0 12 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 16 22 1 0 M END > 1391948 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 -1.8083 -0.5853 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.3749 -1.5780 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 F 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 10 14 1 0 14 15 1 0 7 15 2 0 12 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 16 22 1 0 M END > 1391950 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 -0.5138 -5.2813 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -1.6569 -5.2785 0.0000 O 0 0 -1.0822 -4.1244 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3093 0.0000 C 0 0 3.6214 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7984 -3.4420 0.0000 C 0 0 4.3305 -4.1215 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 7 11 1 0 11 12 1 0 12 13 2 0 5 13 1 0 13 14 1 0 9 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 M END > 1393824 > 1 $$$$ SciTegic03261213292D 24 27 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2725 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 14 18 2 0 6 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 1393848 > 1 $$$$ SciTegic03261213292D 25 28 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 N 0 0 -2.5211 -1.6693 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 6 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 M END > 1393856 > 1 $$$$ SciTegic03261213292D 24 27 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 C 0 0 -2.7023 -0.2725 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 S 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 14 18 1 0 6 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 1393858 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -1.2496 -0.0900 0.0000 F 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 19 20 1 0 6 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 M END > 1393864 > 1 $$$$ SciTegic03261213292D 15 16 0 0 1 0 999 V2000 1.6685 -5.2372 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 3.1746 -5.6950 0.0000 C 0 0 3.8205 -5.8288 0.0000 O 0 0 2.7360 -6.1876 0.0000 O 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 2 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 M END > 1395567 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 S 0 0 -1.8105 -1.2503 0.0000 N 0 0 -1.8169 -0.4248 0.0000 C 0 0 -1.2478 -0.0906 0.0000 O 0 0 -2.5347 -0.0173 0.0000 C 0 0 -2.6180 0.7964 0.0000 O 0 0 -3.4266 0.9604 0.0000 C 0 0 -3.8324 0.2422 0.0000 C 0 0 -3.2747 -0.3657 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 22 26 2 0 15 27 2 0 27 28 1 0 11 28 1 0 28 29 2 0 9 29 1 0 M END > 1396472 > 1 $$$$ SciTegic03261213292D 32 35 0 0 0 0 999 V2000 -4.6802 1.8748 0.0000 C 0 0 -4.6769 1.2148 0.0000 O 0 0 -3.9602 0.8053 0.0000 C 0 0 -3.2484 1.2225 0.0000 C 0 0 -2.5313 0.8147 0.0000 C 0 0 -2.5257 -0.0103 0.0000 C 0 0 -3.2376 -0.4274 0.0000 C 0 0 -3.9547 -0.0196 0.0000 C 0 0 -4.6660 -0.4385 0.0000 N 0 3 -4.6608 -1.0985 0.0000 O 0 0 -5.2403 -0.1132 0.0000 O 0 5 -1.8090 -0.4198 0.0000 C 0 0 -1.2392 -0.0870 0.0000 O 0 0 -1.8048 -1.2453 0.0000 N 0 0 -1.0881 -1.6548 0.0000 C 0 0 -0.5181 -1.3220 0.0000 S 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 2 0 21 25 1 0 25 26 1 0 18 26 2 0 23 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 27 32 1 0 M CHG 2 9 1 11 -1 M END > 1401939 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 -2.6523 1.0220 0.0000 O 0 5 -3.0357 0.4849 0.0000 N 0 3 -3.6926 0.5485 0.0000 O 0 0 -2.6941 -0.2651 0.0000 C 0 0 -1.8860 -0.4313 0.0000 O 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5459 -1.5916 0.0000 C 0 0 -3.1020 -0.9822 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1554 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 5.4580 -3.4466 0.0000 F 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 4 8 2 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 2 0 17 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 21 27 1 0 M CHG 2 1 -1 2 1 M END > 1402501 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 N 0 0 -2.5211 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 14 24 2 0 24 25 1 0 10 25 1 0 25 26 2 0 8 26 1 0 M END > 1403705 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 -1.8022 -6.0210 0.0000 C 0 0 -1.8004 -5.3609 0.0000 C 0 0 -2.3711 -5.0295 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2813 0.0000 O 0 0 -1.0821 -4.1244 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3566 -4.1326 0.0000 C 0 0 1.0676 -3.7096 0.0000 C 0 0 1.8504 -3.9584 0.0000 N 0 0 2.3301 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3525 -2.4680 0.0000 C 0 0 -0.3685 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1555 -3.3093 0.0000 C 0 0 3.6214 -2.6317 0.0000 C 0 0 4.4439 -2.6971 0.0000 C 0 0 4.7984 -3.4420 0.0000 C 0 0 5.4563 -3.4943 0.0000 C 0 0 4.3306 -4.1215 0.0000 C 0 0 3.5082 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 9 13 1 0 13 14 1 0 14 15 2 0 7 15 1 0 15 16 1 0 11 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 17 23 1 0 M END > 1403707 > 1 $$$$ SciTegic03261213292D 24 27 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 F 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2726 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 17 21 2 0 13 22 2 0 22 23 1 0 10 23 1 0 23 24 2 0 8 24 1 0 M END > 1404485 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 -1.8083 -0.5853 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 F 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 9 13 1 0 13 14 1 0 6 14 2 0 11 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 15 21 1 0 M END > 1404487 > 1 $$$$ SciTegic03261213292D 23 26 0 0 0 0 999 V2000 -0.5182 -1.3220 0.0000 O 0 0 -1.0882 -1.6547 0.0000 C 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1554 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.8860 -0.4313 0.0000 C 0 0 -2.6941 -0.2651 0.0000 C 0 0 -3.1020 -0.9822 0.0000 C 0 0 -2.5459 -1.5916 0.0000 S 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 7 11 1 0 11 12 1 0 4 12 2 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 2 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 M END > 1404543 > 1 $$$$ SciTegic03261213292D 25 28 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 C 0 0 -2.7023 -0.2726 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 S 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 1 0 14 23 2 0 23 24 1 0 11 24 1 0 24 25 2 0 9 25 1 0 M END > 1404545 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 -2.3822 -0.0924 0.0000 C 0 0 -1.8090 -0.4198 0.0000 C 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.0881 -1.6548 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.6228 -3.4596 0.0000 O 0 0 5.9119 -4.0530 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 10 14 1 0 14 15 1 0 7 15 2 0 12 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 19 22 1 0 22 23 2 0 16 23 1 0 M END > 1405123 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 S 0 0 -0.5236 -1.3236 0.0000 O 0 0 -0.5185 -1.9835 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8164 -0.4253 0.0000 C 0 0 -2.5338 -0.0180 0.0000 C 0 0 -3.2453 -0.4356 0.0000 C 0 0 -3.2393 -1.2605 0.0000 C 0 0 -2.5219 -1.6679 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 2 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 15 26 2 0 26 27 1 0 11 27 1 0 27 28 2 0 9 28 1 0 M END > 1407314 > 1 $$$$ SciTegic03261213292D 21 23 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 4.2438 -6.6471 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.4910 -6.3235 0.0000 Cl 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 10 11 1 0 2 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 1417739 > 1 $$$$ SciTegic03261213292D 15 16 0 0 1 0 999 V2000 3.3537 -4.4192 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1746 -5.6950 0.0000 C 0 0 3.8205 -5.8288 0.0000 O 0 0 2.7360 -6.1876 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 2 0 13 15 1 0 M END > 1421826 > 1 $$$$ SciTegic03261213292D 14 15 0 0 1 0 999 V2000 1.6685 -5.2372 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 3.1226 -5.5380 0.0000 O 0 0 3.3537 -4.4192 0.0000 O 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 2 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 M END > 1421848 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 5.7778 -4.9185 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 6 20 2 0 2 20 1 0 M END > 1422959 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 6.2470 -6.3274 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 5 19 1 0 19 20 2 0 2 20 1 0 M END > 1422963 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 3.8067 -7.1401 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 1422965 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6578 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 N 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 15 25 2 0 25 26 1 0 11 26 1 0 26 27 2 0 9 27 1 0 M END > 1427727 > 1 $$$$ SciTegic03261213292D 31 35 0 0 1 0 999 V2000 2.8396 -6.9398 0.0000 C 0 0 2.6302 -6.3139 0.0000 O 0 0 3.1767 -5.6953 0.0000 C 0 0 3.9850 -5.8610 0.0000 C 0 0 4.5324 -5.2439 0.0000 C 0 0 4.2718 -4.4612 0.0000 C 0 0 3.4636 -4.2956 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 4.8196 -3.8438 0.0000 C 0 0 4.5612 -3.0502 0.0000 C 0 0 5.1089 -2.4370 0.0000 C 0 0 4.9011 -1.8105 0.0000 N 0 0 5.9279 -2.6039 0.0000 O 0 0 6.1782 -3.3922 0.0000 C 0 0 6.9285 -3.7263 0.0000 N 0 0 6.8400 -4.5480 0.0000 N 0 0 6.0468 -4.7134 0.0000 C 0 0 5.7797 -5.3168 0.0000 C 0 0 5.6305 -4.0054 0.0000 C 0 0 3.7541 -2.8772 0.0000 C 0 0 3.1088 -2.7386 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 6 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 19 29 1 0 24 29 2 0 20 30 1 0 30 31 3 0 M END > 1428413 > 1 $$$$ SciTegic03261213292D 20 23 0 0 0 0 999 V2000 2.0814 -4.6025 0.0000 O 0 5 1.8724 -3.9765 0.0000 N 0 3 1.0782 -3.7235 0.0000 C 0 0 0.3711 -4.1400 0.0000 C 0 0 -0.3879 -3.6826 0.0000 C 0 0 -0.3412 -2.8805 0.0000 C 0 0 -0.9534 -2.3402 0.0000 N 0 0 -0.6332 -1.5995 0.0000 O 0 0 0.1836 -1.6689 0.0000 N 0 0 0.3222 -2.4668 0.0000 C 0 0 1.0664 -2.9014 0.0000 C 0 0 1.8084 -2.6178 0.0000 N 0 0 2.3454 -3.3109 0.0000 N 0 0 3.1706 -3.2939 0.0000 C 0 0 3.5020 -2.5371 0.0000 C 0 0 4.3223 -2.4487 0.0000 C 0 0 4.8089 -3.1149 0.0000 C 0 0 4.4753 -3.8695 0.0000 C 0 0 3.6551 -3.9579 0.0000 C 0 0 3.3879 -4.5614 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 6 10 1 0 10 11 1 0 3 11 1 0 11 12 2 0 12 13 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 19 20 1 0 M CHG 2 1 -1 2 1 M END > 1428817 > 1 $$$$ SciTegic03261213292D 19 22 0 0 0 0 999 V2000 3.3369 -2.0479 0.0000 Cl 0 0 3.6160 -2.6461 0.0000 C 0 0 4.4380 -2.7181 0.0000 C 0 0 4.7865 -3.4660 0.0000 C 0 0 4.3132 -4.1418 0.0000 C 0 0 3.4912 -4.0698 0.0000 C 0 0 3.1444 -3.3201 0.0000 C 0 0 2.3191 -3.3064 0.0000 N 0 0 1.8369 -3.9535 0.0000 N 0 0 1.0631 -3.6926 0.0000 C 0 0 0.3912 -4.1333 0.0000 C 0 0 -0.3840 -3.7038 0.0000 C 0 0 -0.3759 -2.8831 0.0000 C 0 0 -0.9914 -2.3211 0.0000 N 0 0 -0.6506 -1.5790 0.0000 O 0 0 0.2181 -1.6985 0.0000 N 0 0 0.3426 -2.4831 0.0000 C 0 0 1.0906 -2.9112 0.0000 C 0 0 1.8513 -2.6331 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 13 17 1 0 17 18 1 0 10 18 1 0 18 19 2 0 8 19 1 0 M END > 1428819 > 1 $$$$ SciTegic03261213292D 19 22 0 0 0 0 999 V2000 5.4441 -3.5236 0.0000 F 0 0 4.7865 -3.4660 0.0000 C 0 0 4.4380 -2.7181 0.0000 C 0 0 3.6160 -2.6461 0.0000 C 0 0 3.1444 -3.3201 0.0000 C 0 0 3.4912 -4.0698 0.0000 C 0 0 4.3132 -4.1418 0.0000 C 0 0 2.3191 -3.3064 0.0000 N 0 0 1.8369 -3.9535 0.0000 N 0 0 1.0631 -3.6926 0.0000 C 0 0 0.3912 -4.1333 0.0000 C 0 0 -0.3840 -3.7038 0.0000 C 0 0 -0.3759 -2.8831 0.0000 C 0 0 -0.9914 -2.3211 0.0000 N 0 0 -0.6506 -1.5790 0.0000 O 0 0 0.2181 -1.6985 0.0000 N 0 0 0.3426 -2.4831 0.0000 C 0 0 1.0906 -2.9112 0.0000 C 0 0 1.8513 -2.6331 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 13 17 1 0 17 18 1 0 10 18 1 0 18 19 2 0 8 19 1 0 M END > 1428821 > 1 $$$$ SciTegic03261213292D 20 23 0 0 0 0 999 V2000 5.4441 -3.5236 0.0000 F 0 0 4.7865 -3.4660 0.0000 C 0 0 4.3132 -4.1418 0.0000 C 0 0 3.4912 -4.0698 0.0000 C 0 0 3.1444 -3.3201 0.0000 C 0 0 3.6160 -2.6461 0.0000 C 0 0 3.3369 -2.0479 0.0000 F 0 0 4.4380 -2.7181 0.0000 C 0 0 2.3191 -3.3064 0.0000 N 0 0 1.8369 -3.9535 0.0000 N 0 0 1.0631 -3.6926 0.0000 C 0 0 0.3912 -4.1333 0.0000 C 0 0 -0.3840 -3.7038 0.0000 C 0 0 -0.3759 -2.8831 0.0000 C 0 0 -0.9914 -2.3211 0.0000 N 0 0 -0.6506 -1.5790 0.0000 O 0 0 0.2181 -1.6985 0.0000 N 0 0 0.3426 -2.4831 0.0000 C 0 0 1.0906 -2.9112 0.0000 C 0 0 1.8513 -2.6331 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 2 8 1 0 5 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 11 19 1 0 19 20 2 0 9 20 1 0 M END > 1428833 > 1 $$$$ SciTegic03261213292D 14 15 0 0 1 0 999 V2000 3.4786 -3.8845 0.0000 C 0 0 3.1528 -3.3109 0.0000 C 0 0 3.5707 -2.5996 0.0000 C 0 0 4.2303 -2.6041 0.0000 O 0 0 3.2450 -2.0260 0.0000 O 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8498 -3.9580 0.0000 N 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3570 -4.1321 0.0000 C 0 0 -0.3657 -3.7129 0.0000 C 0 0 -0.3677 -2.8911 0.0000 C 0 0 0.3529 -2.4685 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.8466 -2.6352 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 2 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 2 0 6 14 1 0 M END > 1429251 > 1 $$$$ SciTegic03261213292D 18 20 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 N 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4562 -3.4943 0.0000 F 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 6 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 12 18 1 0 M END > 1439750 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 C 0 0 5.9961 -2.9660 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 N 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 12 19 1 0 19 20 2 0 10 20 1 0 M END > 1439752 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 Cl 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 N 0 0 -2.5211 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 14 24 2 0 24 25 1 0 10 25 1 0 25 26 2 0 8 26 1 0 M END > 1443175 > 1 $$$$ SciTegic03261213292D 17 19 0 0 0 0 999 V2000 -0.9395 -2.5609 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 F 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 5 9 1 0 9 10 1 0 2 10 2 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 11 17 1 0 M END > 1443195 > 1 $$$$ SciTegic03261213292D 18 20 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6208 -3.5091 0.0000 C 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9414 -2.5637 0.0000 N 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 11 17 1 0 17 18 2 0 9 18 1 0 M END > 1443197 > 1 $$$$ SciTegic03261213292D 19 21 0 0 0 0 999 V2000 5.9946 -2.9615 0.0000 C 0 0 5.6211 -3.5057 0.0000 O 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7173 0.0000 Cl 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9414 -2.5637 0.0000 N 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 6 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 12 18 1 0 18 19 2 0 10 19 1 0 M END > 1443199 > 1 $$$$ SciTegic03261213292D 17 19 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 N 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 6 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 M END > 1443201 > 1 $$$$ SciTegic03261213292D 18 20 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 N 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 10 17 1 0 17 18 2 0 8 18 1 0 M END > 1443203 > 1 $$$$ SciTegic03261213292D 19 21 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6208 -3.5091 0.0000 C 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9378 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9414 -2.5637 0.0000 N 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 11 18 1 0 18 19 2 0 9 19 1 0 M END > 1443205 > 1 $$$$ SciTegic03261213292D 19 21 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6208 -3.5091 0.0000 O 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9378 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9414 -2.5637 0.0000 N 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 11 18 1 0 18 19 2 0 9 19 1 0 M END > 1443207 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5637 0.0000 N 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 12 19 1 0 19 20 2 0 10 20 1 0 M END > 1443209 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 5.9946 -2.9615 0.0000 C 0 0 5.6211 -3.5057 0.0000 O 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7173 0.0000 Cl 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9378 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9414 -2.5637 0.0000 N 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 6 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 12 19 1 0 19 20 2 0 10 20 1 0 M END > 1443211 > 1 $$$$ SciTegic03261213292D 17 19 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 Cl 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 6 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 M END > 1443213 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 5.9947 -2.9615 0.0000 C 0 0 5.6212 -3.5057 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 Cl 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -1.6666 -1.3319 0.0000 O 0 0 -0.5236 -1.3236 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 6 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 16 21 2 0 21 22 1 0 12 22 1 0 22 23 2 0 10 23 1 0 M END > 1448402 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 -1.8022 -6.0209 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.6212 -3.5057 0.0000 O 0 0 5.9947 -2.9615 0.0000 C 0 0 4.3305 -4.1214 0.0000 C 0 0 4.6142 -4.7174 0.0000 Cl 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 8 12 1 0 12 13 1 0 13 14 2 0 6 14 1 0 14 15 1 0 10 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 19 22 1 0 22 23 1 0 22 24 2 0 16 24 1 0 M END > 1448426 > 1 $$$$ SciTegic03261213292D 22 24 0 0 1 0 999 V2000 2.7548 -8.5247 0.0000 C 0 0 3.4007 -8.6604 0.0000 O 0 0 3.9519 -8.0460 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 7 22 2 0 3 22 1 0 M END > 1452821 > 1 $$$$ SciTegic03261213292D 15 16 0 0 0 0 999 V2000 1.7619 -5.9856 0.0000 C 0 0 1.5558 -5.3594 0.0000 N 0 0 0.9105 -5.2250 0.0000 C 0 0 2.1048 -4.7442 0.0000 S 0 0 2.3112 -5.3703 0.0000 O 0 0 2.7503 -4.8786 0.0000 O 0 0 1.8475 -3.9624 0.0000 N 0 0 2.3284 -3.2914 0.0000 N 0 0 1.8478 -2.6402 0.0000 N 0 0 1.0665 -2.8905 0.0000 C 0 0 0.3554 -2.4697 0.0000 C 0 0 -0.3659 -2.8901 0.0000 C 0 0 -0.3661 -3.7115 0.0000 C 0 0 0.3550 -4.1323 0.0000 C 0 0 1.0663 -3.7119 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 M END > 1461310 > 1 $$$$ SciTegic03261213292D 27 29 0 0 1 0 999 V2000 4.7113 -3.9699 0.0000 C 0 0 4.2725 -4.4629 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.8067 -7.1401 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6255 -6.3116 0.0000 C 0 0 2.8319 -6.9385 0.0000 C 0 0 1.8175 -6.1433 0.0000 C 0 0 1.2672 -6.7587 0.0000 O 0 0 0.6212 -6.6241 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 3 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 10 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 M END > 1469259 > 1 $$$$ SciTegic03261213292D 31 35 0 0 0 0 999 V2000 -0.3686 3.3895 0.0000 C 0 0 -0.4181 2.7314 0.0000 C 0 0 -1.1201 2.2979 0.0000 O 0 0 -0.9174 1.5083 0.0000 C 0 0 -0.1022 1.4344 0.0000 C 0 0 0.2110 2.1977 0.0000 C 0 0 -1.4005 0.8390 0.0000 C 0 0 -2.2255 0.8365 0.0000 N 0 0 -2.4780 0.0510 0.0000 N 0 0 -1.8091 -0.4198 0.0000 N 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 -1.1431 0.0551 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 2 6 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 18 22 1 0 22 23 1 0 15 23 2 0 20 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 24 30 1 0 10 31 1 0 7 31 2 0 M END > 1474719 > 1 $$$$ SciTegic03261213292D 30 34 0 0 0 0 999 V2000 -0.3686 3.3895 0.0000 C 0 0 -0.4181 2.7314 0.0000 C 0 0 -1.1201 2.2979 0.0000 O 0 0 -0.9174 1.5082 0.0000 C 0 0 -0.1022 1.4344 0.0000 C 0 0 0.2110 2.1976 0.0000 C 0 0 -1.4005 0.8390 0.0000 C 0 0 -2.2255 0.8365 0.0000 N 0 0 -2.4780 0.0510 0.0000 N 0 0 -1.8091 -0.4198 0.0000 N 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 -1.1431 0.0551 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 2 6 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 18 22 1 0 22 23 1 0 15 23 2 0 20 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 10 30 1 0 7 30 2 0 M END > 1474731 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -1.2496 -0.0900 0.0000 F 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 15 26 2 0 26 27 1 0 11 27 1 0 27 28 2 0 9 28 1 0 M END > 1474962 > 1 $$$$ SciTegic03261213292D 25 28 0 0 0 0 999 V2000 -1.2410 -0.0865 0.0000 Cl 0 0 -1.8102 -0.4203 0.0000 C 0 0 -2.5274 -0.0124 0.0000 N 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.0881 -1.6548 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 11 19 2 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 M END > 1477849 > 1 $$$$ SciTegic03261213292D 24 27 0 0 0 0 999 V2000 2.0537 -4.5876 0.0000 C 0 0 1.8469 -3.9620 0.0000 N 0 0 2.3275 -3.2914 0.0000 N 0 0 1.8473 -2.6406 0.0000 N 0 0 1.0664 -2.8908 0.0000 C 0 0 0.3557 -2.4702 0.0000 C 0 0 -0.3651 -2.8904 0.0000 C 0 0 -1.0822 -2.4845 0.0000 N 0 0 -1.7925 -2.9022 0.0000 C 0 0 -1.7871 -3.5610 0.0000 O 0 0 -2.5096 -2.4963 0.0000 N 0 0 -3.2199 -2.9141 0.0000 C 0 0 -3.9371 -2.5082 0.0000 C 0 0 -4.6434 -2.9277 0.0000 C 0 0 -5.3727 -2.5224 0.0000 C 0 0 -5.3737 -1.6966 0.0000 C 0 0 -5.9874 -1.1527 0.0000 O 0 0 -5.6557 -0.3973 0.0000 C 0 0 -4.8510 -0.4785 0.0000 O 0 0 -4.6678 -1.2777 0.0000 C 0 0 -3.9436 -1.6745 0.0000 C 0 0 -0.3653 -3.7112 0.0000 C 0 0 0.3553 -4.1318 0.0000 C 0 0 1.0662 -3.7116 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 16 20 1 0 20 21 2 0 13 21 1 0 7 22 2 0 22 23 1 0 23 24 2 0 2 24 1 0 5 24 1 0 M END > 1479375 > 1 $$$$ SciTegic03261213292D 24 27 0 0 0 0 999 V2000 2.0579 -4.5922 0.0000 C 0 0 1.8503 -3.9644 0.0000 N 0 0 2.3327 -3.2914 0.0000 N 0 0 1.8505 -2.6383 0.0000 N 0 0 1.0669 -2.8893 0.0000 C 0 0 0.3536 -2.4673 0.0000 C 0 0 -0.3694 -2.8884 0.0000 C 0 0 -1.0885 -2.4800 0.0000 N 0 0 -1.8020 -2.8982 0.0000 C 0 0 -1.7974 -3.5595 0.0000 O 0 0 -2.5212 -2.4899 0.0000 N 0 0 -3.2346 -2.9080 0.0000 C 0 0 -3.2275 -3.7416 0.0000 C 0 0 -3.9409 -4.1560 0.0000 C 0 0 -4.6615 -3.7368 0.0000 C 0 0 -4.6636 -2.9118 0.0000 C 0 0 -5.3792 -2.5013 0.0000 C 0 0 -5.3812 -1.6763 0.0000 C 0 0 -4.6678 -1.2620 0.0000 C 0 0 -3.9522 -1.6725 0.0000 C 0 0 -3.9502 -2.4975 0.0000 C 0 0 -0.3699 -3.7129 0.0000 C 0 0 0.3534 -4.1350 0.0000 C 0 0 1.0668 -3.7132 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 12 21 1 0 16 21 1 0 7 22 2 0 22 23 1 0 23 24 2 0 2 24 1 0 5 24 1 0 M END > 1479409 > 1 $$$$ SciTegic03261213292D 19 21 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -1.0856 -2.4831 0.0000 N 0 0 -1.7972 -2.9015 0.0000 C 0 0 -1.7916 -3.5615 0.0000 O 0 0 -2.5155 -2.4949 0.0000 N 0 0 -3.2273 -2.9121 0.0000 C 0 0 -3.9444 -2.5043 0.0000 C 0 0 -3.9498 -1.6794 0.0000 C 0 0 -3.2381 -1.2622 0.0000 C 0 0 -2.5210 -1.6699 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 2 19 1 0 5 19 1 0 M END > 1479443 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -1.0856 -2.4832 0.0000 N 0 0 -1.7971 -2.9015 0.0000 C 0 0 -1.7915 -3.5615 0.0000 O 0 0 -2.5154 -2.4949 0.0000 N 0 0 -3.2269 -2.9134 0.0000 C 0 0 -3.9455 -2.5081 0.0000 C 0 0 -4.6558 -2.9278 0.0000 C 0 0 -4.6476 -3.7527 0.0000 C 0 0 -5.2157 -4.0883 0.0000 F 0 0 -3.9290 -4.1580 0.0000 C 0 0 -3.2188 -3.7384 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 12 18 1 0 7 19 2 0 19 20 1 0 20 21 2 0 2 21 1 0 5 21 1 0 M END > 1479483 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -1.0855 -2.4832 0.0000 N 0 0 -1.7971 -2.9015 0.0000 C 0 0 -1.7915 -3.5615 0.0000 O 0 0 -2.5154 -2.4949 0.0000 N 0 0 -3.2269 -2.9134 0.0000 C 0 0 -3.9455 -2.5081 0.0000 C 0 0 -4.6558 -2.9278 0.0000 C 0 0 -4.6475 -3.7527 0.0000 C 0 0 -3.9290 -4.1580 0.0000 C 0 0 -3.2187 -3.7384 0.0000 C 0 0 -3.9206 -4.9833 0.0000 C 0 0 -4.4886 -5.3194 0.0000 F 0 0 -3.3457 -5.3074 0.0000 F 0 0 -3.9137 -5.6432 0.0000 F 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 7 22 2 0 22 23 1 0 23 24 2 0 2 24 1 0 5 24 1 0 M END > 1479487 > 1 $$$$ SciTegic03261213292D 20 21 0 0 0 0 999 V2000 2.0551 -4.5892 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -1.0846 -2.4835 0.0000 N 0 0 -1.7958 -2.9017 0.0000 C 0 0 -1.7903 -3.5613 0.0000 O 0 0 -2.5138 -2.4953 0.0000 N 0 0 -3.2250 -2.9136 0.0000 C 0 0 -3.9431 -2.5072 0.0000 C 0 0 -4.5117 -2.8416 0.0000 C 0 0 -2.5224 -1.6703 0.0000 C 0 0 -3.2408 -1.2649 0.0000 C 0 0 -3.2477 -0.6052 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 11 15 1 0 15 16 1 0 16 17 2 0 7 18 2 0 18 19 1 0 19 20 2 0 2 20 1 0 5 20 1 0 M END > 1479503 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -1.0856 -2.4832 0.0000 N 0 0 -1.7971 -2.9015 0.0000 C 0 0 -1.7915 -3.5615 0.0000 O 0 0 -2.5154 -2.4949 0.0000 N 0 0 -3.2269 -2.9134 0.0000 C 0 0 -3.9455 -2.5081 0.0000 C 0 0 -4.6558 -2.9278 0.0000 C 0 0 -4.6476 -3.7527 0.0000 C 0 0 -3.9290 -4.1580 0.0000 C 0 0 -3.2188 -3.7384 0.0000 C 0 0 -5.3582 -4.1725 0.0000 N 0 0 -6.0774 -3.7683 0.0000 C 0 0 -6.7870 -4.1892 0.0000 C 0 0 -6.7774 -5.0141 0.0000 O 0 0 -6.0582 -5.4181 0.0000 C 0 0 -5.3486 -4.9974 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 15 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 18 23 1 0 7 24 2 0 24 25 1 0 25 26 2 0 2 26 1 0 5 26 1 0 M END > 1479519 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 -5.9498 -6.2460 0.0000 C 0 0 -5.3802 -6.5792 0.0000 C 0 0 -4.6627 -6.1711 0.0000 O 0 0 -3.9502 -6.5879 0.0000 C 0 0 -3.9543 -7.2479 0.0000 O 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1858 0.0000 C 0 0 -1.8003 -5.3609 0.0000 N 0 0 -2.5129 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -1.0844 -4.9498 0.0000 C 0 0 -0.5137 -5.2812 0.0000 O 0 0 -1.0821 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 6 11 1 0 9 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 18 23 1 0 23 24 1 0 M END > 1479521 > 1 $$$$ SciTegic03261213292D 25 28 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -1.0856 -2.4831 0.0000 N 0 0 -1.7972 -2.9015 0.0000 C 0 0 -1.7916 -3.5615 0.0000 O 0 0 -2.5155 -2.4949 0.0000 N 0 0 -3.2273 -2.9121 0.0000 C 0 0 -3.9445 -2.5043 0.0000 C 0 0 -3.9499 -1.6793 0.0000 N 0 0 -3.2381 -1.2622 0.0000 C 0 0 -2.5210 -1.6699 0.0000 C 0 0 -4.6674 -1.2714 0.0000 C 0 0 -5.3799 -1.6874 0.0000 C 0 0 -6.0963 -1.2784 0.0000 C 0 0 -6.1004 -0.4535 0.0000 C 0 0 -5.3880 -0.0375 0.0000 C 0 0 -4.6716 -0.4464 0.0000 N 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 7 23 2 0 23 24 1 0 24 25 2 0 2 25 1 0 5 25 1 0 M END > 1479579 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 2.0556 -4.5898 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -1.0855 -2.4832 0.0000 N 0 0 -1.7971 -2.9015 0.0000 C 0 0 -1.7915 -3.5615 0.0000 O 0 0 -2.5154 -2.4949 0.0000 N 0 0 -3.2269 -2.9134 0.0000 C 0 0 -3.9452 -2.5068 0.0000 C 0 0 -4.6567 -2.9253 0.0000 C 0 0 -5.3753 -2.5200 0.0000 C 0 0 -6.0855 -2.9396 0.0000 C 0 0 -6.0773 -3.7645 0.0000 C 0 0 -5.3588 -4.1698 0.0000 C 0 0 -4.6485 -3.7503 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 7 20 2 0 20 21 1 0 21 22 2 0 2 22 1 0 5 22 1 0 M END > 1479595 > 1 $$$$ SciTegic03261213292D 18 19 0 0 0 0 999 V2000 -2.3733 -6.5133 0.0000 C 0 0 -1.8012 -6.1848 0.0000 C 0 0 -1.7988 -5.3598 0.0000 N 0 0 -2.5131 -4.9468 0.0000 C 0 0 -3.0847 -5.2761 0.0000 C 0 0 -1.0834 -4.9489 0.0000 C 0 0 -0.5130 -5.2802 0.0000 O 0 0 -1.0811 -4.1239 0.0000 N 0 0 -0.3657 -3.7129 0.0000 C 0 0 -0.3677 -2.8911 0.0000 C 0 0 0.3529 -2.4685 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3570 -4.1321 0.0000 C 0 0 1.8498 -3.9581 0.0000 N 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8466 -2.6351 0.0000 N 0 0 2.0522 -2.0084 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 12 17 1 0 17 18 1 0 M END > 1479599 > 1 $$$$ SciTegic03261213292D 19 21 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -1.0856 -2.4831 0.0000 N 0 0 -1.7972 -2.9015 0.0000 C 0 0 -1.7916 -3.5615 0.0000 O 0 0 -2.5155 -2.4949 0.0000 N 0 0 -3.2273 -2.9121 0.0000 C 0 0 -3.9444 -2.5043 0.0000 C 0 0 -3.9498 -1.6794 0.0000 S 0 0 -3.2381 -1.2622 0.0000 C 0 0 -2.5210 -1.6699 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 2 19 1 0 5 19 1 0 M END > 1479621 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 -1.0872 -9.7341 0.0000 C 0 0 -1.0880 -9.0741 0.0000 O 0 0 -1.8031 -8.6618 0.0000 C 0 0 -2.3744 -8.9923 0.0000 O 0 0 -1.8041 -7.8364 0.0000 C 0 0 -2.5182 -7.4233 0.0000 C 0 0 -2.5176 -6.5983 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.8003 -5.3609 0.0000 N 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -1.0886 -6.5995 0.0000 C 0 0 -1.0893 -7.4245 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 16 21 1 0 21 22 1 0 8 23 1 0 23 24 2 0 5 24 1 0 M END > 1479629 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 -2.3744 -8.9923 0.0000 C 0 0 -1.8031 -8.6619 0.0000 C 0 0 -1.2313 -8.9915 0.0000 O 0 0 -1.8041 -7.8364 0.0000 C 0 0 -2.5182 -7.4233 0.0000 C 0 0 -2.5176 -6.5983 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.8003 -5.3609 0.0000 N 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -1.0886 -6.5995 0.0000 C 0 0 -1.0893 -7.4245 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 15 20 1 0 20 21 1 0 7 22 1 0 22 23 2 0 4 23 1 0 M END > 1479631 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -1.0855 -2.4832 0.0000 N 0 0 -1.7971 -2.9015 0.0000 C 0 0 -1.7915 -3.5615 0.0000 O 0 0 -2.5154 -2.4949 0.0000 N 0 0 -3.2269 -2.9134 0.0000 C 0 0 -3.9455 -2.5081 0.0000 C 0 0 -4.6558 -2.9278 0.0000 C 0 0 -4.6475 -3.7527 0.0000 C 0 0 -3.9290 -4.1580 0.0000 N 0 0 -3.2187 -3.7384 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 7 18 2 0 18 19 1 0 19 20 2 0 2 20 1 0 5 20 1 0 M END > 1479673 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 -1.2313 -8.9915 0.0000 C 0 0 -1.8031 -8.6619 0.0000 N 0 0 -2.3744 -8.9923 0.0000 C 0 0 -1.8041 -7.8364 0.0000 C 0 0 -2.5182 -7.4233 0.0000 C 0 0 -2.5176 -6.5983 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.8003 -5.3609 0.0000 N 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -1.0886 -6.5995 0.0000 C 0 0 -1.0893 -7.4245 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 15 20 1 0 20 21 1 0 7 22 1 0 22 23 2 0 4 23 1 0 M END > 1479693 > 1 $$$$ SciTegic03261213292D 24 27 0 0 0 0 999 V2000 2.0579 -4.5922 0.0000 C 0 0 1.8503 -3.9644 0.0000 N 0 0 2.3327 -3.2914 0.0000 N 0 0 1.8505 -2.6382 0.0000 N 0 0 1.0669 -2.8893 0.0000 C 0 0 0.3536 -2.4673 0.0000 C 0 0 -0.3694 -2.8884 0.0000 C 0 0 -1.0885 -2.4801 0.0000 N 0 0 -1.8020 -2.8983 0.0000 C 0 0 -1.7975 -3.5594 0.0000 O 0 0 -2.5211 -2.4899 0.0000 N 0 0 -3.2346 -2.9080 0.0000 C 0 0 -3.9526 -2.5018 0.0000 C 0 0 -4.6685 -2.9291 0.0000 C 0 0 -4.6611 -3.7540 0.0000 C 0 0 -5.3720 -4.1726 0.0000 C 0 0 -5.3647 -4.9976 0.0000 C 0 0 -4.6467 -5.4038 0.0000 C 0 0 -3.9358 -4.9852 0.0000 C 0 0 -3.9431 -4.1603 0.0000 C 0 0 -3.2322 -3.7417 0.0000 C 0 0 -0.3699 -3.7129 0.0000 C 0 0 0.3534 -4.1350 0.0000 C 0 0 1.0668 -3.7132 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 15 20 1 0 20 21 2 0 12 21 1 0 7 22 2 0 22 23 1 0 23 24 2 0 2 24 1 0 5 24 1 0 M END > 1479701 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 -1.8047 -8.4964 0.0000 C 0 0 -1.8041 -7.8364 0.0000 C 0 0 -2.5182 -7.4233 0.0000 C 0 0 -2.5176 -6.5983 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.8003 -5.3609 0.0000 N 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -1.0886 -6.5995 0.0000 C 0 0 -1.0893 -7.4245 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 13 18 1 0 18 19 1 0 5 20 1 0 20 21 2 0 2 21 1 0 M END > 1479747 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 -3.8012 -5.0292 0.0000 C 0 0 -3.2299 -5.3594 0.0000 C 0 0 -2.5145 -4.9476 0.0000 C 0 0 -1.8000 -5.3606 0.0000 N 0 0 -1.8023 -6.1860 0.0000 C 0 0 -2.5181 -6.5971 0.0000 C 0 0 -2.5217 -7.4220 0.0000 C 0 0 -3.2379 -7.8315 0.0000 C 0 0 -3.9505 -7.4158 0.0000 C 0 0 -3.9470 -6.5910 0.0000 C 0 0 -3.2308 -6.1816 0.0000 C 0 0 -1.0843 -4.9496 0.0000 C 0 0 -0.5136 -5.2810 0.0000 O 0 0 -1.0819 -4.1242 0.0000 N 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3683 -2.8910 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1324 0.0000 C 0 0 1.8503 -3.9583 0.0000 N 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8470 -2.6348 0.0000 N 0 0 2.0527 -2.0078 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 4 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 18 23 1 0 23 24 1 0 M END > 1479757 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -1.0855 -2.4832 0.0000 N 0 0 -1.7971 -2.9015 0.0000 C 0 0 -1.7915 -3.5615 0.0000 O 0 0 -2.5154 -2.4949 0.0000 N 0 0 -3.2269 -2.9134 0.0000 C 0 0 -3.9455 -2.5081 0.0000 C 0 0 -4.6558 -2.9278 0.0000 C 0 0 -4.6475 -3.7527 0.0000 C 0 0 -3.9290 -4.1580 0.0000 C 0 0 -3.2188 -3.7384 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 7 18 2 0 18 19 1 0 19 20 2 0 2 20 1 0 5 20 1 0 M END > 1479759 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -1.0855 -2.4832 0.0000 N 0 0 -1.7971 -2.9015 0.0000 C 0 0 -1.7915 -3.5615 0.0000 O 0 0 -2.5154 -2.4949 0.0000 N 0 0 -2.5205 -1.6695 0.0000 C 0 0 -1.8086 -1.2520 0.0000 C 0 0 -1.8126 -0.5920 0.0000 C 0 0 -3.2269 -2.9134 0.0000 C 0 0 -3.9455 -2.5081 0.0000 C 0 0 -4.6558 -2.9278 0.0000 C 0 0 -4.6475 -3.7527 0.0000 C 0 0 -3.9290 -4.1580 0.0000 C 0 0 -3.2187 -3.7384 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 11 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 7 21 2 0 21 22 1 0 22 23 2 0 2 23 1 0 5 23 1 0 M END > 1479819 > 1 $$$$ SciTegic03261213292D 19 21 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -1.0856 -2.4831 0.0000 N 0 0 -1.7972 -2.9015 0.0000 C 0 0 -1.7916 -3.5615 0.0000 O 0 0 -2.5155 -2.4949 0.0000 N 0 0 -3.2273 -2.9121 0.0000 C 0 0 -3.9444 -2.5043 0.0000 C 0 0 -3.9498 -1.6794 0.0000 O 0 0 -3.2381 -1.2622 0.0000 C 0 0 -2.5210 -1.6699 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 2 19 1 0 5 19 1 0 M END > 1479831 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 -5.9498 -6.2460 0.0000 C 0 0 -5.3802 -6.5793 0.0000 C 0 0 -4.6627 -6.1711 0.0000 O 0 0 -3.9503 -6.5879 0.0000 C 0 0 -3.9543 -7.2479 0.0000 O 0 0 -3.2328 -6.1797 0.0000 N 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 N 0 0 -2.5130 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 6 11 1 0 9 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 18 23 1 0 23 24 1 0 M END > 1479857 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 -3.8043 -6.5167 0.0000 C 0 0 -3.2329 -6.1864 0.0000 O 0 0 -2.5176 -6.5983 0.0000 C 0 0 -2.5182 -7.4233 0.0000 C 0 0 -1.8041 -7.8364 0.0000 C 0 0 -1.0893 -7.4245 0.0000 C 0 0 -1.0886 -6.5995 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.8003 -5.3609 0.0000 N 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 16 21 1 0 21 22 1 0 M END > 1479993 > 1 $$$$ SciTegic03261213292D 17 18 0 0 0 0 999 V2000 2.0550 -4.5891 0.0000 C 0 0 1.8480 -3.9627 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8483 -2.6399 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -1.0845 -2.4836 0.0000 N 0 0 -1.7956 -2.9017 0.0000 C 0 0 -1.7901 -3.5613 0.0000 O 0 0 -2.5136 -2.4954 0.0000 N 0 0 -3.2247 -2.9136 0.0000 C 0 0 -3.9427 -2.5073 0.0000 C 0 0 -4.5113 -2.8416 0.0000 O 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 7 15 2 0 15 16 1 0 16 17 2 0 2 17 1 0 5 17 1 0 M END > 1479997 > 1 $$$$ SciTegic03261213292D 25 28 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -1.0856 -2.4831 0.0000 N 0 0 -1.7972 -2.9015 0.0000 C 0 0 -1.7916 -3.5615 0.0000 O 0 0 -2.5155 -2.4949 0.0000 N 0 0 -3.2273 -2.9121 0.0000 C 0 0 -3.9445 -2.5043 0.0000 C 0 0 -3.9499 -1.6793 0.0000 N 0 0 -3.2381 -1.2622 0.0000 C 0 0 -2.5210 -1.6699 0.0000 C 0 0 -4.6674 -1.2714 0.0000 C 0 0 -5.3799 -1.6874 0.0000 C 0 0 -6.0963 -1.2784 0.0000 C 0 0 -6.1004 -0.4535 0.0000 C 0 0 -5.3880 -0.0375 0.0000 C 0 0 -4.6716 -0.4464 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 7 23 2 0 23 24 1 0 24 25 2 0 2 25 1 0 5 25 1 0 M END > 1480005 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -1.0855 -2.4832 0.0000 N 0 0 -1.7971 -2.9015 0.0000 C 0 0 -1.7915 -3.5615 0.0000 O 0 0 -2.5154 -2.4949 0.0000 N 0 0 -3.2269 -2.9134 0.0000 C 0 0 -3.9455 -2.5081 0.0000 C 0 0 -4.6558 -2.9278 0.0000 C 0 0 -4.6475 -3.7527 0.0000 C 0 0 -3.9290 -4.1580 0.0000 C 0 0 -3.2188 -3.7384 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 7 18 2 0 18 19 1 0 19 20 2 0 2 20 1 0 5 20 1 0 M END > 1480013 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -1.0856 -2.4832 0.0000 N 0 0 -1.7971 -2.9015 0.0000 C 0 0 -1.7915 -3.5615 0.0000 O 0 0 -2.5154 -2.4949 0.0000 N 0 0 -3.2269 -2.9134 0.0000 C 0 0 -3.9455 -2.5081 0.0000 C 0 0 -4.6558 -2.9278 0.0000 C 0 0 -4.6476 -3.7527 0.0000 C 0 0 -5.2157 -4.0883 0.0000 Cl 0 0 -3.9290 -4.1580 0.0000 C 0 0 -3.2188 -3.7384 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 12 18 1 0 7 19 2 0 19 20 1 0 20 21 2 0 2 21 1 0 5 21 1 0 M END > 1480035 > 1 $$$$ SciTegic03261213292D 17 18 0 0 0 0 999 V2000 -2.5185 -7.2554 0.0000 C 0 0 -2.5167 -6.5957 0.0000 C 0 0 -1.8012 -6.1848 0.0000 C 0 0 -1.7988 -5.3598 0.0000 N 0 0 -1.0834 -4.9489 0.0000 C 0 0 -0.5130 -5.2802 0.0000 O 0 0 -1.0811 -4.1239 0.0000 N 0 0 -0.3657 -3.7129 0.0000 C 0 0 -0.3677 -2.8911 0.0000 C 0 0 0.3529 -2.4685 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3570 -4.1321 0.0000 C 0 0 1.8498 -3.9581 0.0000 N 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8466 -2.6351 0.0000 N 0 0 2.0522 -2.0084 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 11 16 1 0 16 17 1 0 M END > 1480045 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -1.0856 -2.4832 0.0000 N 0 0 -1.7971 -2.9015 0.0000 C 0 0 -1.7915 -3.5615 0.0000 O 0 0 -2.5154 -2.4949 0.0000 N 0 0 -3.2269 -2.9134 0.0000 C 0 0 -3.9455 -2.5081 0.0000 C 0 0 -4.6558 -2.9278 0.0000 C 0 0 -4.6476 -3.7527 0.0000 C 0 0 -3.9290 -4.1580 0.0000 C 0 0 -3.9223 -4.8179 0.0000 Cl 0 0 -3.2188 -3.7384 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 12 18 1 0 7 19 2 0 19 20 1 0 20 21 2 0 2 21 1 0 5 21 1 0 M END > 1480057 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 -1.2313 -8.9915 0.0000 C 0 0 -1.8031 -8.6619 0.0000 O 0 0 -1.8041 -7.8364 0.0000 C 0 0 -2.5182 -7.4233 0.0000 C 0 0 -2.5176 -6.5983 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.8003 -5.3609 0.0000 N 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -1.0886 -6.5995 0.0000 C 0 0 -1.0893 -7.4245 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 14 19 1 0 19 20 1 0 6 21 1 0 21 22 2 0 3 22 1 0 M END > 1480079 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -1.0856 -2.4832 0.0000 N 0 0 -1.7971 -2.9015 0.0000 C 0 0 -1.7915 -3.5615 0.0000 O 0 0 -2.5154 -2.4949 0.0000 N 0 0 -3.2269 -2.9134 0.0000 C 0 0 -3.9455 -2.5081 0.0000 C 0 0 -4.6558 -2.9278 0.0000 C 0 0 -4.6476 -3.7527 0.0000 C 0 0 -3.9290 -4.1580 0.0000 C 0 0 -3.9223 -4.8179 0.0000 F 0 0 -3.2188 -3.7384 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 12 18 1 0 7 19 2 0 19 20 1 0 20 21 2 0 2 21 1 0 5 21 1 0 M END > 1480085 > 1 $$$$ SciTegic03261213292D 17 18 0 0 0 0 999 V2000 2.0550 -4.5891 0.0000 C 0 0 1.8480 -3.9627 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8483 -2.6399 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -1.0845 -2.4836 0.0000 N 0 0 -1.7957 -2.9017 0.0000 C 0 0 -1.7901 -3.5613 0.0000 O 0 0 -2.5136 -2.4953 0.0000 N 0 0 -3.2247 -2.9136 0.0000 C 0 0 -3.9427 -2.5072 0.0000 C 0 0 -4.5114 -2.8416 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 7 15 2 0 15 16 1 0 16 17 2 0 2 17 1 0 5 17 1 0 M END > 1480089 > 1 $$$$ SciTegic03261213292D 18 20 0 0 0 0 999 V2000 -1.6529 -3.7929 0.0000 O 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.0840 -4.7843 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 7 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 M END > 1480235 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 1.9795 -6.1771 0.0000 C 0 0 2.6255 -6.3116 0.0000 C 0 0 2.8319 -6.9385 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 16 1 0 11 16 1 0 4 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 M END > 1484609 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 0.9540 -5.3158 0.0000 O 0 0 1.6085 -5.4003 0.0000 C 0 0 1.9266 -6.1616 0.0000 C 0 0 2.7447 -6.2668 0.0000 C 0 0 3.0629 -7.0285 0.0000 C 0 0 3.3172 -7.6376 0.0000 N 0 0 3.2451 -5.6110 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.0638 -5.7162 0.0000 C 0 0 4.7183 -5.8005 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 3 0 4 7 2 0 7 8 1 0 8 9 2 0 2 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 7 19 1 0 19 20 3 0 M END > 1486467 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 3.8980 -7.8904 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 2.4442 -7.5873 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 5 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 1486477 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 3.8980 -7.8904 0.0000 Cl 0 0 3.6916 -7.2636 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 4.4230 -5.3725 0.0000 Cl 0 0 4.2413 -6.6483 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 5 18 1 0 18 19 1 0 18 20 2 0 2 20 1 0 M END > 1486515 > 1 $$$$ SciTegic03261213292D 19 21 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9746 -4.2549 0.0000 C 0 0 5.6208 -3.5091 0.0000 O 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9414 -2.5637 0.0000 N 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 12 18 1 0 18 19 2 0 10 19 1 0 M END > 1486903 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2469 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 N 0 0 -1.8180 -0.4254 0.0000 C 0 0 -1.2496 -0.0901 0.0000 Cl 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 22 23 1 0 13 24 2 0 24 25 1 0 10 25 1 0 25 26 2 0 8 26 1 0 M END > 1487033 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2469 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 N 0 0 -1.8180 -0.4254 0.0000 C 0 0 -1.2496 -0.0901 0.0000 Cl 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 15 26 2 0 26 27 1 0 11 27 1 0 27 28 2 0 9 28 1 0 M END > 1487035 > 1 $$$$ SciTegic03261213292D 19 21 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6208 -3.5091 0.0000 C 0 0 5.9961 -2.9660 0.0000 C 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9414 -2.5637 0.0000 N 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 12 18 1 0 18 19 2 0 10 19 1 0 M END > 1487053 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 -0.5138 -5.2812 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -1.6568 -5.2785 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 Cl 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 7 11 1 0 11 12 1 0 12 13 2 0 5 13 1 0 13 14 1 0 9 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 M END > 1487313 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 -1.8022 -6.0209 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 Cl 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 8 12 1 0 12 13 1 0 13 14 2 0 6 14 1 0 14 15 1 0 10 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 M END > 1487315 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 -2.6426 -7.6300 0.0000 O 0 5 -3.0273 -7.0937 0.0000 N 0 3 -3.6841 -7.1589 0.0000 O 0 0 -2.6873 -6.3431 0.0000 C 0 0 -1.8796 -6.1750 0.0000 O 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5421 -5.0161 0.0000 C 0 0 -3.0968 -5.6268 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 Cl 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 4 8 2 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 19 20 2 0 12 20 1 0 20 21 1 0 16 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 M CHG 2 1 -1 2 1 M END > 1487317 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 Cl 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 N 0 0 -1.8181 -0.4253 0.0000 C 0 0 -1.2496 -0.0900 0.0000 Cl 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 19 20 1 0 6 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 M END > 1487319 > 1 $$$$ SciTegic03261213292D 25 28 0 0 0 0 999 V2000 -0.9379 -4.0432 0.0000 Cl 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 N 0 0 -2.5211 -1.6693 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 6 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 M END > 1487321 > 1 $$$$ SciTegic03261213292D 29 33 0 0 0 0 999 V2000 -0.9379 -4.0434 0.0000 Cl 0 0 -0.3665 -3.7134 0.0000 C 0 0 0.3566 -4.1327 0.0000 C 0 0 1.0676 -3.7097 0.0000 C 0 0 1.8504 -3.9583 0.0000 N 0 0 2.3301 -3.3054 0.0000 N 0 0 1.8470 -2.6347 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3524 -2.4681 0.0000 C 0 0 -0.3681 -2.8904 0.0000 C 0 0 -1.0854 -2.4818 0.0000 N 0 0 -1.0907 -1.6565 0.0000 C 0 0 -0.5212 -1.3230 0.0000 O 0 0 -1.8079 -1.2478 0.0000 C 0 0 -1.8145 -0.4244 0.0000 C 0 0 -2.5409 -0.0184 0.0000 C 0 0 -3.2505 -0.4359 0.0000 C 0 0 -3.9668 -0.0298 0.0000 O 0 0 -4.6766 -0.4473 0.0000 C 0 0 -4.6700 -1.2706 0.0000 C 0 0 -3.9536 -1.6767 0.0000 O 0 0 -3.2440 -1.2592 0.0000 C 0 0 -2.5277 -1.6653 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6212 -2.6314 0.0000 C 0 0 4.4437 -2.6968 0.0000 C 0 0 4.7983 -3.4417 0.0000 C 0 0 4.3306 -4.1213 0.0000 C 0 0 3.5082 -4.0560 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 17 22 1 0 22 23 2 0 14 23 1 0 6 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 M END > 1487323 > 1 $$$$ SciTegic03261213292D 25 28 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 F 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 N 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 13 23 2 0 23 24 1 0 10 24 1 0 24 25 2 0 8 25 1 0 M END > 1487489 > 1 $$$$ SciTegic03261213292D 19 21 0 0 0 0 999 V2000 -1.6560 -4.4503 0.0000 N 0 0 -1.0830 -4.1228 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0870 -2.4848 0.0000 C 0 0 -1.6616 -2.1601 0.0000 N 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 8 15 1 0 5 15 2 0 15 16 1 0 16 17 2 0 3 17 1 0 17 18 1 0 18 19 3 0 M END > 1490910 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 0.2032 -8.9925 0.0000 C 0 0 -0.3686 -8.6629 0.0000 C 0 0 -0.3696 -7.8375 0.0000 O 0 0 -1.0847 -7.4252 0.0000 C 0 0 -1.6560 -7.7557 0.0000 O 0 0 -1.0858 -6.5998 0.0000 N 0 0 -1.7999 -6.1867 0.0000 C 0 0 -1.7992 -5.3617 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 6 11 1 0 9 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 17 22 1 0 22 23 1 0 M END > 1494442 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8232 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.7886 -3.7269 0.0000 C 0 0 -1.0698 -4.1327 0.0000 C 0 0 -1.0629 -4.7926 0.0000 O 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2273 -2.9121 0.0000 C 0 0 -3.9444 -2.5043 0.0000 C 0 0 -3.9498 -1.6794 0.0000 C 0 0 -3.2381 -1.2622 0.0000 C 0 0 -2.5210 -1.6699 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 13 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 M END > 1494500 > 1 $$$$ SciTegic03261213292D 19 21 0 0 0 0 999 V2000 -1.0863 -7.2597 0.0000 C 0 0 -1.0858 -6.5998 0.0000 C 0 0 -1.7999 -6.1867 0.0000 C 0 0 -1.7992 -5.3617 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 13 18 1 0 18 19 1 0 M END > 1494508 > 1 $$$$ SciTegic03261213292D 18 20 0 0 0 0 999 V2000 2.0551 -4.5892 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 -1.0846 -2.4835 0.0000 C 0 0 -1.0900 -1.8239 0.0000 O 0 0 -1.7958 -2.9017 0.0000 N 0 0 -2.5138 -2.4953 0.0000 C 0 0 -3.2545 -2.8416 0.0000 N 0 0 -3.8102 -2.2325 0.0000 C 0 0 -3.4027 -1.5156 0.0000 C 0 0 -2.5950 -1.6818 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 14 18 1 0 M END > 1494510 > 1 $$$$ SciTegic03261213292D 17 18 0 0 0 0 999 V2000 2.0595 -4.5941 0.0000 C 0 0 1.8517 -3.9653 0.0000 N 0 0 2.3348 -3.2914 0.0000 N 0 0 1.8520 -2.6373 0.0000 N 0 0 1.0672 -2.8887 0.0000 C 0 0 0.3529 -2.4660 0.0000 C 0 0 -0.3716 -2.8883 0.0000 C 0 0 -0.3718 -3.7133 0.0000 C 0 0 0.3525 -4.1360 0.0000 C 0 0 1.0670 -3.7137 0.0000 C 0 0 -1.0923 -2.4804 0.0000 C 0 0 -1.0977 -1.8182 0.0000 O 0 0 -1.8063 -2.9001 0.0000 N 0 0 -2.5270 -2.4923 0.0000 C 0 0 -3.0979 -2.8279 0.0000 C 0 0 -3.1032 -2.1658 0.0000 C 0 0 -2.5325 -1.8301 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 M END > 1494512 > 1 $$$$ SciTegic03261213292D 19 21 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8232 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2273 -2.9121 0.0000 C 0 0 -3.9444 -2.5043 0.0000 C 0 0 -3.9498 -1.6794 0.0000 C 0 0 -3.2381 -1.2622 0.0000 C 0 0 -2.5210 -1.6699 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 M END > 1494556 > 1 $$$$ SciTegic03261213292D 19 21 0 0 0 0 999 V2000 2.0554 -4.5895 0.0000 C 0 0 1.8483 -3.9629 0.0000 N 0 0 2.3296 -3.2914 0.0000 N 0 0 1.8486 -2.6397 0.0000 N 0 0 1.0666 -2.8902 0.0000 C 0 0 0.3549 -2.4690 0.0000 C 0 0 -0.3670 -2.8898 0.0000 C 0 0 -0.3672 -3.7118 0.0000 C 0 0 0.3545 -4.1330 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 -1.0851 -2.4833 0.0000 C 0 0 -1.0905 -1.8235 0.0000 O 0 0 -1.7965 -2.9016 0.0000 N 0 0 -2.5147 -2.4951 0.0000 C 0 0 -3.2260 -2.9135 0.0000 C 0 0 -3.9725 -2.5795 0.0000 O 0 0 -4.5181 -3.1980 0.0000 C 0 0 -4.0986 -3.9080 0.0000 C 0 0 -3.2937 -3.7285 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 15 19 2 0 M END > 1494558 > 1 $$$$ SciTegic03261213292D 24 27 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5157 -2.4962 0.0000 C 0 0 -3.2260 -2.9158 0.0000 C 0 0 -3.2178 -3.7407 0.0000 N 0 0 -2.4993 -4.1461 0.0000 C 0 0 -1.7890 -3.7265 0.0000 C 0 0 -3.9285 -4.1605 0.0000 C 0 0 -4.6477 -3.7563 0.0000 C 0 0 -5.3573 -4.1770 0.0000 C 0 0 -5.3478 -5.0019 0.0000 C 0 0 -4.6287 -5.4062 0.0000 C 0 0 -3.9190 -4.9854 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 1494560 > 1 $$$$ SciTegic03261213292D 18 20 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0855 -2.4832 0.0000 C 0 0 -1.0909 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5156 -2.4962 0.0000 C 0 0 -3.2259 -2.9158 0.0000 C 0 0 -3.2177 -3.7407 0.0000 S 0 0 -2.4991 -4.1461 0.0000 C 0 0 -1.7889 -3.7265 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 M END > 1494590 > 1 $$$$ SciTegic03261213292D 18 20 0 0 0 0 999 V2000 2.0551 -4.5892 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 -1.0846 -2.4835 0.0000 C 0 0 -1.0900 -1.8239 0.0000 O 0 0 -1.7958 -2.9017 0.0000 N 0 0 -2.5138 -2.4953 0.0000 C 0 0 -3.2545 -2.8416 0.0000 N 0 0 -3.8102 -2.2325 0.0000 C 0 0 -3.4027 -1.5156 0.0000 C 0 0 -2.5950 -1.6818 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 14 18 1 0 M END > 1494592 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8232 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2273 -2.9121 0.0000 C 0 0 -3.9444 -2.5043 0.0000 C 0 0 -3.9498 -1.6794 0.0000 C 0 0 -4.5235 -1.3532 0.0000 Cl 0 0 -3.2381 -1.2622 0.0000 C 0 0 -2.5210 -1.6699 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 14 20 1 0 M END > 1494604 > 1 $$$$ SciTegic03261213292D 16 18 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0855 -2.4832 0.0000 C 0 0 -1.0910 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5154 -2.4949 0.0000 C 0 0 -3.2967 -2.5252 0.0000 C 0 0 -2.8888 -1.8081 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 14 16 1 0 M END > 1494616 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8232 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -2.5155 -2.4949 0.0000 C 0 0 -2.5210 -1.6699 0.0000 C 0 0 -3.2381 -1.2622 0.0000 C 0 0 -3.9498 -1.6794 0.0000 C 0 0 -3.9444 -2.5043 0.0000 C 0 0 -3.2273 -2.9121 0.0000 C 0 0 -3.2230 -3.5721 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 19 20 1 0 M END > 1494620 > 1 $$$$ SciTegic03261213292D 23 26 0 0 1 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -2.5437 -2.5673 0.0000 C 0 0 -3.0897 -3.1859 0.0000 C 0 0 -2.6701 -3.8962 0.0000 C 0 0 -1.8649 -3.7167 0.0000 C 0 0 -2.9983 -4.6536 0.0000 C 0 0 -3.8058 -4.8085 0.0000 C 0 0 -4.0760 -5.5879 0.0000 C 0 0 -3.5359 -6.2116 0.0000 C 0 0 -2.7258 -6.0558 0.0000 C 0 0 -2.4556 -5.2764 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 13 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 M END > 1494630 > 1 $$$$ SciTegic03261213292D 19 21 0 0 0 0 999 V2000 2.0556 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4832 0.0000 C 0 0 -1.0910 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2272 -2.9121 0.0000 C 0 0 -3.9444 -2.5043 0.0000 C 0 0 -3.9498 -1.6794 0.0000 C 0 0 -3.2381 -1.2622 0.0000 N 0 0 -2.5209 -1.6699 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 M END > 1494662 > 1 $$$$ SciTegic03261213292D 16 17 0 0 0 0 999 V2000 -1.8007 -6.0194 0.0000 C 0 0 -1.7988 -5.3598 0.0000 C 0 0 -2.3692 -5.0285 0.0000 C 0 0 -1.0834 -4.9489 0.0000 N 0 0 -1.0811 -4.1239 0.0000 C 0 0 -1.6515 -3.7926 0.0000 O 0 0 -0.3657 -3.7129 0.0000 C 0 0 -0.3677 -2.8911 0.0000 C 0 0 0.3529 -2.4685 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3570 -4.1321 0.0000 C 0 0 1.8498 -3.9581 0.0000 N 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8466 -2.6351 0.0000 N 0 0 2.0522 -2.0084 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 10 15 1 0 15 16 1 0 M END > 1494670 > 1 $$$$ SciTegic03261213292D 19 21 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0912 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -2.4913 -2.4483 0.0000 C 0 0 -3.2772 -2.6993 0.0000 C 0 0 -3.5709 -3.4702 0.0000 C 0 0 -3.1514 -4.1805 0.0000 C 0 0 -2.3344 -4.2954 0.0000 C 0 0 -1.7353 -3.7282 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 13 19 1 0 M END > 1494686 > 1 $$$$ SciTegic03261213292D 18 20 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0855 -2.4832 0.0000 C 0 0 -1.0909 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5156 -2.4962 0.0000 C 0 0 -3.2259 -2.9158 0.0000 C 0 0 -3.2177 -3.7407 0.0000 C 0 0 -2.4991 -4.1461 0.0000 C 0 0 -1.7889 -3.7265 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 M END > 1494724 > 1 $$$$ SciTegic03261213292D 23 26 0 0 0 0 999 V2000 2.0580 -4.5921 0.0000 C 0 0 1.8503 -3.9644 0.0000 N 0 0 2.3327 -3.2914 0.0000 N 0 0 1.8505 -2.6383 0.0000 N 0 0 1.0668 -2.8893 0.0000 C 0 0 0.3536 -2.4673 0.0000 C 0 0 -0.3693 -2.8884 0.0000 C 0 0 -0.3699 -3.7129 0.0000 C 0 0 0.3534 -4.1350 0.0000 C 0 0 1.0668 -3.7131 0.0000 C 0 0 -1.0885 -2.4801 0.0000 C 0 0 -1.0930 -1.8189 0.0000 O 0 0 -1.8020 -2.8983 0.0000 N 0 0 -2.5211 -2.4900 0.0000 C 0 0 -3.2335 -2.9061 0.0000 C 0 0 -3.9551 -2.4886 0.0000 C 0 0 -3.9591 -1.6637 0.0000 C 0 0 -4.6757 -1.2548 0.0000 C 0 0 -4.6797 -0.4299 0.0000 C 0 0 -3.9673 -0.0138 0.0000 C 0 0 -3.2507 -0.4226 0.0000 C 0 0 -3.2467 -1.2476 0.0000 C 0 0 -2.5301 -1.6564 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 17 22 1 0 22 23 2 0 14 23 1 0 M END > 1494732 > 1 $$$$ SciTegic03261213292D 16 17 0 0 0 0 999 V2000 2.0551 -4.5891 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 -1.0846 -2.4836 0.0000 C 0 0 -1.0901 -1.8239 0.0000 O 0 0 -1.7958 -2.9017 0.0000 N 0 0 -2.5138 -2.4953 0.0000 C 0 0 -3.2249 -2.9136 0.0000 C 0 0 -3.7990 -2.5887 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 M END > 1494746 > 1 $$$$ SciTegic03261213292D 18 20 0 0 0 0 999 V2000 2.0551 -4.5892 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 -1.0846 -2.4835 0.0000 C 0 0 -1.0900 -1.8239 0.0000 O 0 0 -1.7958 -2.9017 0.0000 N 0 0 -2.5138 -2.4953 0.0000 C 0 0 -3.2545 -2.8416 0.0000 N 0 0 -3.8102 -2.2325 0.0000 N 0 0 -3.4027 -1.5156 0.0000 C 0 0 -2.5950 -1.6818 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 14 18 1 0 M END > 1494748 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 -4.5199 -6.2546 0.0000 C 0 0 -3.9502 -6.5879 0.0000 N 0 0 -3.9542 -7.2479 0.0000 C 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8038 -6.1858 0.0000 C 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -2.5129 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 14 19 1 0 19 20 1 0 7 21 1 0 21 22 2 0 4 22 1 0 M END > 1494764 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8232 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -2.5155 -2.4949 0.0000 C 0 0 -2.5210 -1.6699 0.0000 C 0 0 -3.2381 -1.2622 0.0000 C 0 0 -3.9498 -1.6794 0.0000 C 0 0 -3.9444 -2.5043 0.0000 C 0 0 -3.2273 -2.9121 0.0000 C 0 0 -3.2230 -3.5721 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 19 20 1 0 M END > 1494834 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 -4.5199 -6.2546 0.0000 C 0 0 -3.9502 -6.5879 0.0000 O 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8038 -6.1858 0.0000 C 0 0 -1.8002 -5.3608 0.0000 C 0 0 -2.5129 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.5137 -5.2812 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 9 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 16 21 1 0 21 22 1 0 M END > 1494854 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 -1.0954 -7.2630 0.0000 C 0 0 -1.0916 -6.6031 0.0000 O 0 0 -1.8038 -6.1858 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -3.2328 -6.1797 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -2.5129 -4.9453 0.0000 C 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 15 20 1 0 20 21 1 0 M END > 1494866 > 1 $$$$ SciTegic03261213292D 23 26 0 0 0 0 999 V2000 2.0544 -4.5883 0.0000 C 0 0 1.8475 -3.9624 0.0000 N 0 0 2.3284 -3.2914 0.0000 N 0 0 1.8478 -2.6402 0.0000 N 0 0 1.0665 -2.8905 0.0000 C 0 0 0.3554 -2.4697 0.0000 C 0 0 -0.3659 -2.8901 0.0000 C 0 0 -0.3661 -3.7115 0.0000 C 0 0 0.3550 -4.1323 0.0000 C 0 0 1.0663 -3.7119 0.0000 C 0 0 -1.0833 -2.4841 0.0000 C 0 0 -1.0888 -1.8248 0.0000 O 0 0 -1.7941 -2.9019 0.0000 N 0 0 -2.5116 -2.4958 0.0000 C 0 0 -3.2223 -2.9138 0.0000 C 0 0 -3.9359 -2.5058 0.0000 C 0 0 -4.6589 -2.9236 0.0000 C 0 0 -4.6462 -3.7497 0.0000 C 0 0 -5.2510 -4.3039 0.0000 O 0 0 -4.9067 -5.0542 0.0000 C 0 0 -4.1030 -4.9595 0.0000 O 0 0 -3.9330 -4.1569 0.0000 C 0 0 -3.2151 -3.7480 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 18 22 1 0 22 23 2 0 15 23 1 0 M END > 1494926 > 1 $$$$ SciTegic03261213292D 25 28 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8232 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2273 -2.9121 0.0000 C 0 0 -3.9444 -2.5043 0.0000 C 0 0 -3.9498 -1.6794 0.0000 C 0 0 -3.2381 -1.2622 0.0000 C 0 0 -2.5210 -1.6699 0.0000 C 0 0 -4.6674 -1.2714 0.0000 N 0 0 -5.3798 -1.6874 0.0000 C 0 0 -6.0963 -1.2785 0.0000 C 0 0 -6.1004 -0.4535 0.0000 O 0 0 -5.3880 -0.0375 0.0000 C 0 0 -4.6715 -0.4465 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 17 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 20 25 1 0 M END > 1494932 > 1 $$$$ SciTegic03261213292D 24 27 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5157 -2.4962 0.0000 C 0 0 -3.2260 -2.9158 0.0000 C 0 0 -3.2178 -3.7407 0.0000 N 0 0 -2.4993 -4.1461 0.0000 C 0 0 -1.7890 -3.7265 0.0000 C 0 0 -3.9285 -4.1605 0.0000 C 0 0 -4.6477 -3.7563 0.0000 C 0 0 -5.3573 -4.1770 0.0000 C 0 0 -5.3478 -5.0019 0.0000 C 0 0 -4.6287 -5.4062 0.0000 C 0 0 -3.9190 -4.9854 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 1494944 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 3.6491 -3.0241 0.0000 C 0 0 3.2083 -3.5153 0.0000 O 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 4.1850 -6.4948 0.0000 F 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 3 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 1495456 > 1 $$$$ SciTegic03261213292D 25 28 0 0 1 0 999 V2000 5.6990 -8.4700 0.0000 C 0 0 5.3059 -7.9389 0.0000 C 0 0 4.4882 -8.0340 0.0000 C 0 0 3.9859 -7.3647 0.0000 C 0 0 4.3224 -6.6079 0.0000 C 0 0 5.1401 -6.5128 0.0000 C 0 0 5.6412 -7.1722 0.0000 C 0 0 5.2990 -5.7059 0.0000 C 0 0 5.9002 -5.4317 0.0000 C 0 0 4.5951 -5.3027 0.0000 C 0 0 4.5235 -4.6457 0.0000 C 0 0 3.9826 -5.8590 0.0000 N 0 0 3.1748 -5.6914 0.0000 C 0 0 2.9150 -4.9068 0.0000 C 0 0 3.3546 -4.4135 0.0000 O 0 0 2.1058 -4.7390 0.0000 C 0 0 1.8460 -3.9544 0.0000 N 0 0 2.3321 -3.2938 0.0000 N 0 0 1.8510 -2.6408 0.0000 N 0 0 1.0676 -2.8909 0.0000 C 0 0 0.3552 -2.4686 0.0000 C 0 0 -0.3681 -2.8894 0.0000 C 0 0 -0.3689 -3.7128 0.0000 C 0 0 0.3534 -4.1351 0.0000 C 0 0 1.0667 -3.7142 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 10 12 1 0 5 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 1497728 > 1 $$$$ SciTegic03261213292D 29 33 0 0 0 0 999 V2000 5.9013 -4.1050 0.0000 C 0 0 5.6187 -3.5090 0.0000 O 0 0 4.7964 -3.4419 0.0000 C 0 0 4.4419 -2.6974 0.0000 C 0 0 3.6200 -2.6320 0.0000 C 0 0 3.1543 -3.3092 0.0000 C 0 0 3.5068 -4.0558 0.0000 C 0 0 4.3289 -4.1211 0.0000 C 0 0 2.3293 -3.3054 0.0000 N 0 0 1.8498 -3.9581 0.0000 N 0 0 1.0675 -3.7094 0.0000 C 0 0 0.3569 -4.1321 0.0000 C 0 0 -0.3658 -3.7129 0.0000 C 0 0 -0.3678 -2.8911 0.0000 C 0 0 -1.0852 -2.4837 0.0000 N 0 0 -1.0916 -1.6586 0.0000 C 0 0 -0.5229 -1.3246 0.0000 O 0 0 -1.8090 -1.2513 0.0000 C 0 0 -1.8120 -0.4288 0.0000 C 0 0 -2.5352 -0.0108 0.0000 C 0 0 -3.2452 -0.4345 0.0000 C 0 0 -4.0279 -0.1871 0.0000 O 0 0 -4.5063 -0.8604 0.0000 C 0 0 -4.0226 -1.5100 0.0000 O 0 0 -3.2418 -1.2563 0.0000 C 0 0 -2.5286 -1.6745 0.0000 C 0 0 0.3528 -2.4685 0.0000 C 0 0 1.0655 -2.8876 0.0000 C 0 0 1.8466 -2.6351 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 21 25 1 0 25 26 2 0 18 26 1 0 14 27 2 0 27 28 1 0 11 28 1 0 28 29 2 0 9 29 1 0 M END > 1500371 > 1 $$$$ SciTegic03261213292D 30 34 0 0 0 0 999 V2000 5.9033 -4.1053 0.0000 C 0 0 5.6205 -3.5090 0.0000 O 0 0 4.7979 -3.4420 0.0000 C 0 0 4.4434 -2.6971 0.0000 C 0 0 3.6210 -2.6317 0.0000 C 0 0 3.1552 -3.3092 0.0000 C 0 0 3.5078 -4.0560 0.0000 C 0 0 4.3302 -4.1215 0.0000 C 0 0 2.3298 -3.3054 0.0000 N 0 0 1.8503 -3.9583 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1324 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.9376 -4.0432 0.0000 C 0 0 -0.3683 -2.8910 0.0000 C 0 0 -1.0859 -2.4834 0.0000 N 0 0 -1.0924 -1.6581 0.0000 C 0 0 -0.5233 -1.3238 0.0000 O 0 0 -1.8101 -1.2506 0.0000 C 0 0 -1.8130 -0.4277 0.0000 C 0 0 -2.5366 -0.0094 0.0000 C 0 0 -3.2467 -0.4334 0.0000 C 0 0 -4.0298 -0.1858 0.0000 O 0 0 -4.5085 -0.8594 0.0000 C 0 0 -4.0245 -1.5093 0.0000 O 0 0 -3.2435 -1.2556 0.0000 C 0 0 -2.5299 -1.6738 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 22 26 1 0 26 27 2 0 19 27 1 0 15 28 2 0 28 29 1 0 11 29 1 0 29 30 2 0 9 30 1 0 M END > 1500373 > 1 $$$$ SciTegic03261213292D 29 33 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8133 -0.4274 0.0000 C 0 0 -2.5369 -0.0091 0.0000 C 0 0 -3.2472 -0.4331 0.0000 C 0 0 -4.0303 -0.1855 0.0000 O 0 0 -4.5090 -0.8593 0.0000 C 0 0 -4.0250 -1.5092 0.0000 O 0 0 -3.2439 -1.2553 0.0000 C 0 0 -2.5303 -1.6737 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 F 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 17 21 1 0 21 22 2 0 14 22 1 0 6 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 23 29 1 0 M END > 1500375 > 1 $$$$ SciTegic03261213292D 28 32 0 0 0 0 999 V2000 -0.9369 -4.0429 0.0000 Cl 0 0 -0.3658 -3.7129 0.0000 C 0 0 0.3569 -4.1322 0.0000 C 0 0 1.0675 -3.7094 0.0000 C 0 0 1.8498 -3.9581 0.0000 N 0 0 2.3293 -3.3054 0.0000 N 0 0 1.8466 -2.6351 0.0000 N 0 0 1.0655 -2.8876 0.0000 C 0 0 0.3528 -2.4684 0.0000 C 0 0 -0.3678 -2.8911 0.0000 C 0 0 -1.0852 -2.4837 0.0000 N 0 0 -1.0916 -1.6586 0.0000 C 0 0 -0.5229 -1.3245 0.0000 O 0 0 -1.8091 -1.2513 0.0000 C 0 0 -1.8120 -0.4288 0.0000 C 0 0 -2.5353 -0.0107 0.0000 C 0 0 -3.2452 -0.4345 0.0000 C 0 0 -4.0279 -0.1870 0.0000 O 0 0 -4.5064 -0.8604 0.0000 C 0 0 -4.0227 -1.5100 0.0000 O 0 0 -3.2419 -1.2563 0.0000 C 0 0 -2.5287 -1.6745 0.0000 C 0 0 3.1544 -3.3092 0.0000 C 0 0 3.6200 -2.6320 0.0000 C 0 0 4.4419 -2.6974 0.0000 C 0 0 4.7964 -3.4419 0.0000 C 0 0 4.3289 -4.1210 0.0000 C 0 0 3.5068 -4.0558 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 17 21 1 0 21 22 2 0 14 22 1 0 6 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 M END > 1500377 > 1 $$$$ SciTegic03261213292D 25 27 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 N 0 0 6.0917 -2.8309 0.0000 C 0 0 6.7493 -2.8853 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -1.6666 -1.3319 0.0000 O 0 0 -0.5236 -1.3236 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 18 23 2 0 23 24 1 0 14 24 1 0 24 25 2 0 12 25 1 0 M END > 1504982 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 5.9946 -2.9615 0.0000 C 0 0 5.6211 -3.5057 0.0000 O 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7173 0.0000 Cl 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 S 0 0 -1.6666 -1.3320 0.0000 O 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.0975 -0.9979 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 6 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 2 0 17 20 1 0 15 21 2 0 21 22 1 0 12 22 1 0 22 23 2 0 10 23 1 0 M END > 1507322 > 1 $$$$ SciTegic03261213292D 19 21 0 0 0 0 999 V2000 -2.4737 -1.0868 0.0000 C 0 0 -2.2527 -1.7084 0.0000 C 0 0 -1.4414 -1.8582 0.0000 C 0 0 -1.1656 -2.6341 0.0000 N 0 0 -1.6184 -3.3025 0.0000 C 0 0 -2.2781 -3.3053 0.0000 O 0 0 -1.1638 -3.9609 0.0000 N 0 0 -1.4400 -4.7369 0.0000 C 0 0 -2.2515 -4.8864 0.0000 C 0 0 -2.4728 -5.5078 0.0000 C 0 0 -0.3681 -3.7117 0.0000 C 0 0 0.3429 -4.1301 0.0000 C 0 0 1.0699 -3.7182 0.0000 C 0 0 1.8663 -3.9740 0.0000 N 0 0 2.3191 -3.2972 0.0000 N 0 0 1.8645 -2.6301 0.0000 N 0 0 1.0688 -2.8708 0.0000 C 0 0 0.3407 -2.4781 0.0000 C 0 0 -0.3692 -2.8899 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 13 17 2 0 17 18 1 0 18 19 2 0 4 19 1 0 11 19 1 0 M END > 1507340 > 1 $$$$ SciTegic03261213292D 19 21 0 0 0 0 999 V2000 3.8980 -7.8904 0.0000 Cl 0 0 3.6916 -7.2636 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 4.4230 -5.3725 0.0000 Cl 0 0 4.2413 -6.6483 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 16 1 0 11 16 1 0 5 17 1 0 17 18 1 0 17 19 2 0 2 19 1 0 M END > 1507998 > 1 $$$$ SciTegic03261213292D 17 19 0 0 0 0 999 V2000 5.1790 -5.3765 0.0000 C 0 0 4.5325 -5.2439 0.0000 C 0 0 3.9849 -5.8610 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.4636 -4.2956 0.0000 C 0 0 4.2718 -4.4613 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 5 16 1 0 16 17 2 0 2 17 1 0 M END > 1508102 > 1 $$$$ SciTegic03261213292D 31 34 0 0 0 0 999 V2000 -1.9513 -7.7524 0.0000 C 0 0 -2.5219 -7.4208 0.0000 O 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -3.9415 -4.9376 0.0000 O 0 0 -3.9377 -4.2776 0.0000 C 0 0 -3.2328 -6.1797 0.0000 C 0 0 -3.9486 -6.5909 0.0000 O 0 0 -3.9505 -7.2508 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 3 10 1 0 10 11 1 0 11 12 1 0 5 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 18 22 1 0 22 23 1 0 23 24 2 0 16 24 1 0 24 25 1 0 20 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 26 31 1 0 M END > 1509603 > 1 $$$$ SciTegic03261213292D 25 28 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 N 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5210 -1.6693 0.0000 N 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 13 23 2 0 23 24 1 0 10 24 1 0 24 25 2 0 8 25 1 0 M END > 1520089 > 1 $$$$ SciTegic03261213292D 25 29 0 0 0 0 999 V2000 5.1742 -7.7323 0.0000 C 0 0 4.6151 -8.0829 0.0000 C 0 0 4.6449 -8.9073 0.0000 C 0 0 3.9458 -9.3454 0.0000 C 0 0 3.2169 -8.9590 0.0000 C 0 0 3.1870 -8.1345 0.0000 C 0 0 3.8882 -7.6981 0.0000 C 0 0 3.7994 -6.8775 0.0000 C 0 0 3.0757 -6.4683 0.0000 N 0 0 3.2513 -5.6534 0.0000 N 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5309 -4.3571 0.0000 N 0 0 4.2343 -4.7752 0.0000 N 0 0 4.0643 -5.5756 0.0000 C 0 0 4.4079 -6.3327 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 11 22 2 0 22 23 1 0 23 24 2 0 10 24 1 0 24 25 1 0 8 25 1 0 M END > 1521824 > 1 $$$$ SciTegic03261213292D 25 29 0 0 0 0 999 V2000 5.1742 -7.7322 0.0000 Cl 0 0 4.6150 -8.0828 0.0000 C 0 0 4.6448 -8.9073 0.0000 C 0 0 3.9458 -9.3453 0.0000 C 0 0 3.2169 -8.9589 0.0000 C 0 0 3.1870 -8.1345 0.0000 C 0 0 3.8882 -7.6981 0.0000 C 0 0 3.7994 -6.8775 0.0000 C 0 0 3.0757 -6.4683 0.0000 N 0 0 3.2513 -5.6533 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5308 -4.3571 0.0000 N 0 0 4.2342 -4.7752 0.0000 N 0 0 4.0643 -5.5756 0.0000 C 0 0 4.4079 -6.3327 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 11 22 2 0 22 23 1 0 23 24 2 0 10 24 1 0 24 25 1 0 8 25 1 0 M END > 1521826 > 1 $$$$ SciTegic03261213292D 25 29 0 0 0 0 999 V2000 2.6575 -9.3092 0.0000 Cl 0 0 3.2168 -8.9587 0.0000 C 0 0 3.9457 -9.3450 0.0000 C 0 0 4.6447 -8.9069 0.0000 C 0 0 4.6149 -8.0826 0.0000 C 0 0 3.8880 -7.6978 0.0000 C 0 0 3.1869 -8.1342 0.0000 C 0 0 3.7992 -6.8773 0.0000 C 0 0 3.0756 -6.4681 0.0000 N 0 0 3.2511 -5.6532 0.0000 N 0 0 2.9159 -4.9127 0.0000 C 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3672 -2.8898 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 3.5307 -4.3571 0.0000 N 0 0 4.2341 -4.7751 0.0000 N 0 0 4.0641 -5.5755 0.0000 C 0 0 4.4077 -6.3325 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 11 22 2 0 22 23 1 0 23 24 2 0 10 24 1 0 24 25 1 0 8 25 1 0 M END > 1521828 > 1 $$$$ SciTegic03261213292D 25 29 0 0 0 0 999 V2000 3.9697 -10.0049 0.0000 Cl 0 0 3.9458 -9.3453 0.0000 C 0 0 4.6448 -8.9073 0.0000 C 0 0 4.6150 -8.0828 0.0000 C 0 0 3.8882 -7.6981 0.0000 C 0 0 3.1870 -8.1345 0.0000 C 0 0 3.2169 -8.9589 0.0000 C 0 0 3.7994 -6.8775 0.0000 C 0 0 3.0757 -6.4683 0.0000 N 0 0 3.2513 -5.6533 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5308 -4.3571 0.0000 N 0 0 4.2342 -4.7752 0.0000 N 0 0 4.0643 -5.5756 0.0000 C 0 0 4.4079 -6.3327 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 11 22 2 0 22 23 1 0 23 24 2 0 10 24 1 0 24 25 1 0 8 25 1 0 M END > 1521830 > 1 $$$$ SciTegic03261213292D 25 29 0 0 0 0 999 V2000 5.1742 -7.7322 0.0000 F 0 0 4.6150 -8.0828 0.0000 C 0 0 4.6448 -8.9073 0.0000 C 0 0 3.9458 -9.3453 0.0000 C 0 0 3.2169 -8.9589 0.0000 C 0 0 3.1870 -8.1345 0.0000 C 0 0 3.8882 -7.6981 0.0000 C 0 0 3.7994 -6.8775 0.0000 C 0 0 3.0757 -6.4683 0.0000 N 0 0 3.2513 -5.6533 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5308 -4.3571 0.0000 N 0 0 4.2342 -4.7752 0.0000 N 0 0 4.0643 -5.5756 0.0000 C 0 0 4.4079 -6.3327 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 11 22 2 0 22 23 1 0 23 24 2 0 10 24 1 0 24 25 1 0 8 25 1 0 M END > 1521832 > 1 $$$$ SciTegic03261213292D 26 30 0 0 0 0 999 V2000 2.6575 -9.3092 0.0000 Cl 0 0 3.2168 -8.9587 0.0000 C 0 0 3.9457 -9.3450 0.0000 C 0 0 4.6447 -8.9069 0.0000 C 0 0 4.6149 -8.0826 0.0000 C 0 0 5.1739 -7.7320 0.0000 Cl 0 0 3.8880 -7.6978 0.0000 C 0 0 3.1869 -8.1342 0.0000 C 0 0 3.7992 -6.8773 0.0000 C 0 0 3.0756 -6.4681 0.0000 N 0 0 3.2511 -5.6532 0.0000 N 0 0 2.9159 -4.9127 0.0000 C 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3672 -2.8898 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 3.5307 -4.3571 0.0000 N 0 0 4.2341 -4.7751 0.0000 N 0 0 4.0641 -5.5755 0.0000 C 0 0 4.4077 -6.3325 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 2 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 12 23 2 0 23 24 1 0 24 25 2 0 11 25 1 0 25 26 1 0 9 26 1 0 M END > 1521834 > 1 $$$$ SciTegic03261213292D 26 30 0 0 0 0 999 V2000 1.9338 -9.0856 0.0000 C 0 0 2.5165 -9.3955 0.0000 O 0 0 3.2168 -8.9587 0.0000 C 0 0 3.9457 -9.3450 0.0000 C 0 0 4.6447 -8.9069 0.0000 C 0 0 4.6149 -8.0826 0.0000 C 0 0 3.8880 -7.6978 0.0000 C 0 0 3.1869 -8.1342 0.0000 C 0 0 3.7992 -6.8773 0.0000 C 0 0 3.0756 -6.4681 0.0000 N 0 0 3.2511 -5.6532 0.0000 N 0 0 2.9159 -4.9127 0.0000 C 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3672 -2.8898 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 3.5307 -4.3571 0.0000 N 0 0 4.2341 -4.7751 0.0000 N 0 0 4.0641 -5.5755 0.0000 C 0 0 4.4077 -6.3325 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 12 23 2 0 23 24 1 0 24 25 2 0 11 25 1 0 25 26 1 0 9 26 1 0 M END > 1521836 > 1 $$$$ SciTegic03261213292D 26 30 0 0 0 0 999 V2000 3.4143 -10.5200 0.0000 C 0 0 3.9740 -10.1703 0.0000 O 0 0 3.9458 -9.3453 0.0000 C 0 0 4.6448 -8.9073 0.0000 C 0 0 4.6150 -8.0828 0.0000 C 0 0 3.8882 -7.6981 0.0000 C 0 0 3.1870 -8.1345 0.0000 C 0 0 3.2169 -8.9589 0.0000 C 0 0 3.7994 -6.8775 0.0000 C 0 0 3.0757 -6.4683 0.0000 N 0 0 3.2513 -5.6533 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5308 -4.3571 0.0000 N 0 0 4.2342 -4.7752 0.0000 N 0 0 4.0643 -5.5756 0.0000 C 0 0 4.4079 -6.3327 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 12 23 2 0 23 24 1 0 24 25 2 0 11 25 1 0 25 26 1 0 9 26 1 0 M END > 1521838 > 1 $$$$ SciTegic03261213292D 26 30 0 0 0 0 999 V2000 6.7695 -8.9436 0.0000 Cl 0 0 6.1639 -8.6813 0.0000 C 0 0 5.5015 -9.1731 0.0000 C 0 0 4.7445 -8.8453 0.0000 C 0 0 4.6496 -8.0258 0.0000 C 0 0 3.8928 -7.6963 0.0000 C 0 0 3.7994 -6.8775 0.0000 C 0 0 3.0757 -6.4683 0.0000 N 0 0 3.2513 -5.6534 0.0000 N 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5309 -4.3571 0.0000 N 0 0 4.2343 -4.7752 0.0000 N 0 0 4.0643 -5.5756 0.0000 C 0 0 4.4079 -6.3327 0.0000 S 0 0 5.3122 -7.5340 0.0000 C 0 0 6.0692 -7.8618 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 10 21 2 0 21 22 1 0 22 23 2 0 9 23 1 0 23 24 1 0 7 24 1 0 5 25 1 0 25 26 2 0 2 26 1 0 M END > 1521840 > 1 $$$$ SciTegic03261213292D 27 31 0 0 0 0 999 V2000 6.0306 -8.7847 0.0000 C 0 0 5.4993 -9.1764 0.0000 C 0 0 5.5913 -9.9962 0.0000 C 0 0 4.9272 -10.4857 0.0000 C 0 0 4.1712 -10.1554 0.0000 C 0 0 4.0792 -9.3355 0.0000 C 0 0 4.7434 -8.8459 0.0000 C 0 0 4.6497 -8.0258 0.0000 O 0 0 3.8929 -7.6963 0.0000 C 0 0 3.7995 -6.8776 0.0000 C 0 0 3.0758 -6.4683 0.0000 N 0 0 3.2513 -5.6534 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5309 -4.3571 0.0000 N 0 0 4.2343 -4.7752 0.0000 N 0 0 4.0644 -5.5756 0.0000 C 0 0 4.4080 -6.3327 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 13 24 2 0 24 25 1 0 25 26 2 0 12 26 1 0 26 27 1 0 10 27 1 0 M END > 1521842 > 1 $$$$ SciTegic03261213292D 27 31 0 0 0 0 999 V2000 3.6400 -10.5470 0.0000 C 0 0 4.1712 -10.1554 0.0000 C 0 0 4.9272 -10.4857 0.0000 C 0 0 5.5913 -9.9962 0.0000 C 0 0 5.4993 -9.1764 0.0000 C 0 0 4.7434 -8.8459 0.0000 C 0 0 4.6497 -8.0258 0.0000 O 0 0 3.8929 -7.6963 0.0000 C 0 0 3.7995 -6.8776 0.0000 C 0 0 3.0758 -6.4683 0.0000 N 0 0 3.2513 -5.6534 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5309 -4.3571 0.0000 N 0 0 4.2343 -4.7752 0.0000 N 0 0 4.0644 -5.5756 0.0000 C 0 0 4.4080 -6.3327 0.0000 S 0 0 4.0792 -9.3355 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 12 23 2 0 23 24 1 0 24 25 2 0 11 25 1 0 25 26 1 0 9 26 1 0 6 27 2 0 2 27 1 0 M END > 1521844 > 1 $$$$ SciTegic03261213292D 27 31 0 0 0 0 999 V2000 5.0006 -11.1416 0.0000 C 0 0 4.9272 -10.4857 0.0000 C 0 0 5.5913 -9.9962 0.0000 C 0 0 5.4993 -9.1764 0.0000 C 0 0 4.7434 -8.8459 0.0000 C 0 0 4.6497 -8.0258 0.0000 O 0 0 3.8929 -7.6963 0.0000 C 0 0 3.7995 -6.8776 0.0000 C 0 0 3.0758 -6.4683 0.0000 N 0 0 3.2513 -5.6534 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5309 -4.3571 0.0000 N 0 0 4.2343 -4.7752 0.0000 N 0 0 4.0644 -5.5756 0.0000 C 0 0 4.4080 -6.3327 0.0000 S 0 0 4.0792 -9.3355 0.0000 C 0 0 4.1712 -10.1554 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 11 22 2 0 22 23 1 0 23 24 2 0 10 24 1 0 24 25 1 0 8 25 1 0 5 26 1 0 26 27 2 0 2 27 1 0 M END > 1521846 > 1 $$$$ SciTegic03261213292D 27 31 0 0 0 0 999 V2000 5.0006 -11.1416 0.0000 Cl 0 0 4.9272 -10.4857 0.0000 C 0 0 5.5913 -9.9962 0.0000 C 0 0 5.4993 -9.1764 0.0000 C 0 0 4.7434 -8.8459 0.0000 C 0 0 4.6497 -8.0258 0.0000 O 0 0 3.8929 -7.6963 0.0000 C 0 0 3.7995 -6.8776 0.0000 C 0 0 3.0758 -6.4683 0.0000 N 0 0 3.2513 -5.6534 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5309 -4.3571 0.0000 N 0 0 4.2343 -4.7752 0.0000 N 0 0 4.0644 -5.5756 0.0000 C 0 0 4.4080 -6.3327 0.0000 S 0 0 4.0792 -9.3355 0.0000 C 0 0 4.1712 -10.1554 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 11 22 2 0 22 23 1 0 23 24 2 0 10 24 1 0 24 25 1 0 8 25 1 0 5 26 1 0 26 27 2 0 2 27 1 0 M END > 1521848 > 1 $$$$ SciTegic03261213292D 27 31 0 0 0 0 999 V2000 5.0006 -11.1416 0.0000 F 0 0 4.9272 -10.4857 0.0000 C 0 0 5.5913 -9.9962 0.0000 C 0 0 5.4993 -9.1764 0.0000 C 0 0 4.7434 -8.8459 0.0000 C 0 0 4.6497 -8.0258 0.0000 O 0 0 3.8929 -7.6963 0.0000 C 0 0 3.7995 -6.8776 0.0000 C 0 0 3.0758 -6.4683 0.0000 N 0 0 3.2513 -5.6534 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5309 -4.3571 0.0000 N 0 0 4.2343 -4.7752 0.0000 N 0 0 4.0644 -5.5756 0.0000 C 0 0 4.4080 -6.3327 0.0000 S 0 0 4.0792 -9.3355 0.0000 C 0 0 4.1712 -10.1554 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 11 22 2 0 22 23 1 0 23 24 2 0 10 24 1 0 24 25 1 0 8 25 1 0 5 26 1 0 26 27 2 0 2 27 1 0 M END > 1521850 > 1 $$$$ SciTegic03261213292D 28 32 0 0 0 0 999 V2000 4.4856 -11.6970 0.0000 C 0 0 5.0174 -11.3062 0.0000 O 0 0 4.9272 -10.4857 0.0000 C 0 0 5.5913 -9.9962 0.0000 C 0 0 5.4993 -9.1764 0.0000 C 0 0 4.7434 -8.8459 0.0000 C 0 0 4.6497 -8.0258 0.0000 O 0 0 3.8929 -7.6963 0.0000 C 0 0 3.7995 -6.8776 0.0000 C 0 0 3.0758 -6.4683 0.0000 N 0 0 3.2513 -5.6534 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5309 -4.3571 0.0000 N 0 0 4.2343 -4.7752 0.0000 N 0 0 4.0644 -5.5756 0.0000 C 0 0 4.4080 -6.3327 0.0000 S 0 0 4.0792 -9.3355 0.0000 C 0 0 4.1712 -10.1554 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 12 23 2 0 23 24 1 0 24 25 2 0 11 25 1 0 25 26 1 0 9 26 1 0 6 27 1 0 27 28 2 0 3 28 1 0 M END > 1521852 > 1 $$$$ SciTegic03261213292D 27 31 0 0 0 0 999 V2000 6.0306 -8.7847 0.0000 Cl 0 0 5.4993 -9.1764 0.0000 C 0 0 5.5913 -9.9962 0.0000 C 0 0 4.9272 -10.4857 0.0000 C 0 0 4.1712 -10.1554 0.0000 C 0 0 4.0792 -9.3355 0.0000 C 0 0 4.7434 -8.8459 0.0000 C 0 0 4.6497 -8.0258 0.0000 O 0 0 3.8929 -7.6963 0.0000 C 0 0 3.7995 -6.8776 0.0000 C 0 0 3.0758 -6.4683 0.0000 N 0 0 3.2513 -5.6534 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5309 -4.3571 0.0000 N 0 0 4.2343 -4.7752 0.0000 N 0 0 4.0644 -5.5756 0.0000 C 0 0 4.4080 -6.3327 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 13 24 2 0 24 25 1 0 25 26 2 0 12 26 1 0 26 27 1 0 10 27 1 0 M END > 1521854 > 1 $$$$ SciTegic03261213292D 29 33 0 0 0 0 999 V2000 7.4528 -8.6290 0.0000 C 0 0 6.9207 -9.0195 0.0000 C 0 0 6.1648 -8.6879 0.0000 O 0 0 5.4993 -9.1764 0.0000 C 0 0 5.5913 -9.9962 0.0000 C 0 0 4.9272 -10.4857 0.0000 C 0 0 4.1712 -10.1554 0.0000 C 0 0 4.0792 -9.3355 0.0000 C 0 0 4.7434 -8.8459 0.0000 C 0 0 4.6497 -8.0258 0.0000 O 0 0 3.8929 -7.6963 0.0000 C 0 0 3.7995 -6.8776 0.0000 C 0 0 3.0758 -6.4683 0.0000 N 0 0 3.2513 -5.6534 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5309 -4.3571 0.0000 N 0 0 4.2343 -4.7752 0.0000 N 0 0 4.0644 -5.5756 0.0000 C 0 0 4.4080 -6.3327 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 15 26 2 0 26 27 1 0 27 28 2 0 14 28 1 0 28 29 1 0 12 29 1 0 M END > 1521856 > 1 $$$$ SciTegic03261213292D 27 32 0 0 0 0 999 V2000 2.1030 -4.7356 0.0000 C 0 0 2.9087 -4.9028 0.0000 C 0 0 3.5250 -4.3460 0.0000 N 0 0 4.2370 -4.7443 0.0000 N 0 0 4.0673 -5.5573 0.0000 C 0 0 4.4074 -6.3004 0.0000 S 0 0 3.8120 -6.8472 0.0000 C 0 0 3.0792 -6.4589 0.0000 N 0 0 3.2577 -5.6589 0.0000 N 0 0 3.8553 -7.6705 0.0000 C 0 0 3.2267 -8.1803 0.0000 O 0 0 3.5123 -8.9494 0.0000 C 0 0 3.1244 -9.6789 0.0000 C 0 0 3.5774 -10.3803 0.0000 C 0 0 4.3979 -10.3430 0.0000 C 0 0 4.7853 -9.6034 0.0000 C 0 0 4.3329 -8.9121 0.0000 C 0 0 4.5475 -8.1203 0.0000 C 0 0 1.8438 -3.9530 0.0000 N 0 0 2.3288 -3.2939 0.0000 N 0 0 1.8487 -2.6423 0.0000 N 0 0 1.0671 -2.8919 0.0000 C 0 0 0.3565 -2.4705 0.0000 C 0 0 -0.3651 -2.8904 0.0000 C 0 0 -0.3659 -3.7118 0.0000 C 0 0 0.3548 -4.1332 0.0000 C 0 0 1.0663 -3.7132 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 2 9 1 0 5 9 1 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 17 18 1 0 10 18 2 0 1 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 M END > 1521858 > 1 $$$$ SciTegic03261213292D 24 28 0 0 0 0 999 V2000 2.1078 -4.7453 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.5198 -4.3525 0.0000 N 0 0 4.2326 -4.7512 0.0000 N 0 0 4.0627 -5.5650 0.0000 C 0 0 4.4033 -6.3090 0.0000 S 0 0 3.8083 -6.8707 0.0000 C 0 0 3.0737 -6.4677 0.0000 N 0 0 3.2524 -5.6669 0.0000 N 0 0 3.9131 -7.6893 0.0000 C 0 0 3.2981 -8.2351 0.0000 C 0 0 3.4642 -9.0432 0.0000 C 0 0 4.2471 -9.3033 0.0000 C 0 0 4.8639 -8.7554 0.0000 C 0 0 4.6978 -7.9474 0.0000 N 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 2 9 1 0 5 9 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 1 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 1521860 > 1 $$$$ SciTegic03261213292D 27 31 0 0 0 0 999 V2000 7.4513 -8.6135 0.0000 C 0 0 6.9220 -9.0077 0.0000 O 0 0 6.1638 -8.6812 0.0000 C 0 0 5.5014 -9.1730 0.0000 C 0 0 4.7444 -8.8452 0.0000 C 0 0 4.6496 -8.0257 0.0000 C 0 0 3.8928 -7.6962 0.0000 C 0 0 3.7994 -6.8775 0.0000 C 0 0 3.0757 -6.4683 0.0000 N 0 0 3.2513 -5.6533 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5308 -4.3571 0.0000 N 0 0 4.2342 -4.7752 0.0000 N 0 0 4.0643 -5.5755 0.0000 C 0 0 4.4079 -6.3326 0.0000 S 0 0 5.3121 -7.5339 0.0000 C 0 0 6.0691 -7.8617 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 11 22 2 0 22 23 1 0 23 24 2 0 10 24 1 0 24 25 1 0 8 25 1 0 6 26 1 0 26 27 2 0 3 27 1 0 M END > 1521874 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 -3.9505 -7.2508 0.0000 C 0 0 -3.9486 -6.5909 0.0000 O 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -3.9415 -4.9376 0.0000 O 0 0 -3.9377 -4.2776 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5637 0.0000 Cl 0 0 3.1553 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 6 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 21 22 2 0 14 22 1 0 22 23 1 0 18 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 M END > 1528507 > 1 $$$$ SciTegic03261213292D 29 33 0 0 0 0 999 V2000 6.9955 -9.6665 0.0000 C 0 0 6.9206 -9.0108 0.0000 O 0 0 6.1638 -8.6812 0.0000 C 0 0 5.5014 -9.1730 0.0000 C 0 0 4.7444 -8.8452 0.0000 C 0 0 4.6496 -8.0257 0.0000 C 0 0 3.8928 -7.6962 0.0000 C 0 0 3.7994 -6.8775 0.0000 C 0 0 3.0757 -6.4683 0.0000 N 0 0 3.2513 -5.6533 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5308 -4.3571 0.0000 N 0 0 4.2342 -4.7752 0.0000 N 0 0 4.0643 -5.5755 0.0000 C 0 0 4.4079 -6.3326 0.0000 S 0 0 5.3121 -7.5339 0.0000 C 0 0 6.0691 -7.8617 0.0000 C 0 0 6.7309 -7.3683 0.0000 O 0 0 6.6542 -6.7128 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 11 22 2 0 22 23 1 0 23 24 2 0 10 24 1 0 24 25 1 0 8 25 1 0 6 26 1 0 26 27 2 0 3 27 1 0 27 28 1 0 28 29 1 0 M END > 1531775 > 1 $$$$ SciTegic03261213292D 17 19 0 0 0 0 999 V2000 4.7099 -3.9676 0.0000 C 0 0 4.2718 -4.4613 0.0000 C 0 0 4.5325 -5.2439 0.0000 C 0 0 3.9849 -5.8610 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.4636 -4.2956 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 16 1 0 11 16 1 0 6 17 2 0 2 17 1 0 M END > 1532157 > 1 $$$$ SciTegic03261213292D 18 20 0 0 0 0 999 V2000 5.1790 -5.3765 0.0000 Cl 0 0 4.5325 -5.2439 0.0000 C 0 0 3.9849 -5.8610 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.4636 -4.2956 0.0000 C 0 0 4.2718 -4.4613 0.0000 C 0 0 4.7099 -3.9676 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 5 16 1 0 16 17 2 0 2 17 1 0 17 18 1 0 M END > 1532159 > 1 $$$$ SciTegic03261213292D 18 20 0 0 0 0 999 V2000 3.2551 -3.6695 0.0000 F 0 0 3.4636 -4.2956 0.0000 C 0 0 4.2718 -4.4613 0.0000 C 0 0 4.5325 -5.2439 0.0000 C 0 0 3.9849 -5.8610 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 2.7387 -6.1890 0.0000 Cl 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 M END > 1532161 > 1 $$$$ SciTegic03261213292D 17 19 0 0 0 0 999 V2000 2.7387 -6.1890 0.0000 F 0 0 3.1767 -5.6953 0.0000 C 0 0 3.9850 -5.8610 0.0000 C 0 0 4.5324 -5.2439 0.0000 C 0 0 4.2718 -4.4612 0.0000 C 0 0 3.4636 -4.2956 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 M END > 1532163 > 1 $$$$ SciTegic03261213292D 17 19 0 0 0 0 999 V2000 2.7387 -6.1890 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 3.9849 -5.8610 0.0000 C 0 0 4.5325 -5.2439 0.0000 C 0 0 4.2718 -4.4613 0.0000 C 0 0 3.4636 -4.2956 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 M END > 1532165 > 1 $$$$ SciTegic03261213292D 17 19 0 0 1 0 999 V2000 1.6689 -5.2382 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 3.9849 -5.8610 0.0000 C 0 0 4.5325 -5.2439 0.0000 C 0 0 4.2718 -4.4613 0.0000 C 0 0 3.4636 -4.2956 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 2 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 M END > 1532167 > 1 $$$$ SciTegic03261213292D 18 20 0 0 0 0 999 V2000 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 3.9840 -5.8636 0.0000 C 0 0 4.2447 -6.6463 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 1 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 M END > 1532169 > 1 $$$$ SciTegic03261213292D 19 21 0 0 0 0 999 V2000 3.8067 -7.1401 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 M END > 1532171 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 5.2615 -7.4382 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.8067 -7.1401 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 6 19 2 0 2 19 1 0 19 20 1 0 M END > 1532173 > 1 $$$$ SciTegic03261213292D 19 21 0 0 0 0 999 V2000 3.8067 -7.1400 0.0000 Cl 0 0 4.2447 -6.6463 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 M END > 1532175 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 3.9076 -7.8907 0.0000 C 0 0 3.6981 -7.2649 0.0000 O 0 0 4.2447 -6.6463 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 6.4093 -6.3590 0.0000 C 0 0 6.9563 -5.7408 0.0000 C 0 0 7.6031 -5.8719 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 5 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 1532177 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 3.9076 -7.8907 0.0000 C 0 0 3.6981 -7.2649 0.0000 O 0 0 4.2447 -6.6463 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 6.4093 -6.3590 0.0000 C 0 0 6.9563 -5.7408 0.0000 C 0 0 7.6031 -5.8719 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 5 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 1532179 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 6.2470 -6.3274 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 5.7778 -4.9185 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 5 18 1 0 18 19 2 0 2 19 1 0 19 20 1 0 M END > 1532181 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 5.2615 -7.4382 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 6.2470 -6.3274 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 16 1 0 11 16 1 0 4 17 2 0 17 18 1 0 18 19 2 0 2 19 1 0 19 20 1 0 M END > 1532183 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 6.8466 -5.8648 0.0000 C 0 0 6.4093 -6.3590 0.0000 O 0 0 5.6004 -6.1949 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 4.2447 -6.6463 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 6 19 1 0 19 20 2 0 3 20 1 0 M END > 1532185 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 6.8466 -5.8648 0.0000 C 0 0 6.4093 -6.3590 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 4.2447 -6.6463 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 6 19 1 0 19 20 2 0 3 20 1 0 M END > 1532187 > 1 $$$$ SciTegic03261213292D 19 21 0 0 0 0 999 V2000 6.2470 -6.3274 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 5 18 1 0 18 19 2 0 2 19 1 0 M END > 1532189 > 1 $$$$ SciTegic03261213292D 19 21 0 0 0 0 999 V2000 2.9160 -4.9127 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 1 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 M END > 1532191 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 5.4910 -6.3235 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 1532193 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 5.4910 -6.3235 0.0000 Cl 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 1532195 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 6.2481 -6.3368 0.0000 C 0 0 5.6024 -6.2011 0.0000 O 0 0 5.0511 -6.8155 0.0000 C 0 0 5.3090 -7.5990 0.0000 C 0 0 4.7594 -8.2142 0.0000 C 0 0 5.0158 -8.9988 0.0000 C 0 0 4.4650 -9.6134 0.0000 C 0 0 4.6700 -10.2408 0.0000 C 0 0 3.9518 -8.0457 0.0000 C 0 0 3.6939 -7.2622 0.0000 C 0 0 4.2436 -6.6470 0.0000 C 0 0 3.9838 -5.8635 0.0000 O 0 0 3.1757 -5.6961 0.0000 C 0 0 2.9160 -4.9126 0.0000 C 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 5 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 1532197 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 4.9659 -8.8413 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.5122 -8.5381 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 5 19 1 0 19 20 2 0 2 20 1 0 20 21 1 0 M END > 1532199 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 5.9553 -7.7340 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 4.9659 -8.8413 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 4 18 2 0 18 19 1 0 19 20 2 0 2 20 1 0 20 21 1 0 M END > 1532201 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 4.5756 -9.4906 0.0000 C 0 0 5.0160 -8.9991 0.0000 O 0 0 4.7596 -8.2144 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 6 20 1 0 20 21 2 0 3 21 1 0 M END > 1532203 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 4.5756 -9.4906 0.0000 C 0 0 5.0160 -8.9991 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 6 20 1 0 20 21 2 0 3 21 1 0 M END > 1532205 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 4.9659 -8.8413 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 5 19 1 0 19 20 2 0 2 20 1 0 M END > 1532207 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 3.1758 -5.6962 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 4.2437 -6.6471 0.0000 O 0 0 5.0519 -6.8146 0.0000 C 0 0 5.3126 -7.5972 0.0000 C 0 0 6.1208 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4077 -6.3631 0.0000 C 0 0 5.5996 -6.1975 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 1 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 M END > 1532209 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 7.3148 -7.2784 0.0000 Cl 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1208 -7.7629 0.0000 C 0 0 5.3126 -7.5972 0.0000 C 0 0 5.0519 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 O 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5996 -6.1975 0.0000 C 0 0 6.4077 -6.3631 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 5 20 1 0 20 21 2 0 2 21 1 0 M END > 1532211 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 7.3150 -7.2784 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 O 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 5 20 1 0 20 21 2 0 2 21 1 0 M END > 1532213 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 7.9146 -6.8156 0.0000 C 0 0 7.4773 -7.3099 0.0000 O 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1208 -7.7629 0.0000 C 0 0 5.3126 -7.5972 0.0000 C 0 0 5.0519 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 O 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5996 -6.1975 0.0000 C 0 0 6.4077 -6.3631 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 6 21 1 0 21 22 2 0 3 22 1 0 M END > 1532215 > 1 $$$$ SciTegic03261213292D 32 35 0 0 0 0 999 V2000 -1.9513 -7.7524 0.0000 C 0 0 -2.5219 -7.4208 0.0000 O 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -3.9415 -4.9376 0.0000 O 0 0 -3.9377 -4.2776 0.0000 C 0 0 -3.2328 -6.1797 0.0000 C 0 0 -3.9486 -6.5909 0.0000 O 0 0 -3.9505 -7.2508 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 F 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 3 10 1 0 10 11 1 0 11 12 1 0 5 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 18 22 1 0 22 23 1 0 23 24 2 0 16 24 1 0 24 25 1 0 20 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 2 0 26 32 1 0 M END > 1532937 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 -1.8021 -6.0208 0.0000 C 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.0844 -4.9497 0.0000 O 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1045 -1.8520 0.0000 C 0 0 2.9124 -1.6828 0.0000 C 0 0 3.1704 -0.8987 0.0000 C 0 0 3.9776 -0.7284 0.0000 C 0 0 4.2337 0.0557 0.0000 C 0 0 3.6827 0.6698 0.0000 C 0 0 2.8754 0.4995 0.0000 C 0 0 2.6193 -0.2847 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 9 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 M END > 1546053 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 3.5661 0.8153 0.0000 C 0 0 3.8492 0.2191 0.0000 O 0 0 3.3811 -0.4608 0.0000 C 0 0 2.7232 -0.4081 0.0000 O 0 0 3.7353 -1.2063 0.0000 C 0 0 3.2670 -1.8862 0.0000 O 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 7 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 16 21 1 0 21 22 2 0 14 22 1 0 M END > 1546099 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 -1.8083 -0.5853 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.3749 -1.5780 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 Cl 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 10 14 1 0 14 15 1 0 7 15 2 0 12 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 16 22 1 0 M END > 1547413 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 4.6141 -4.7174 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.2671 -1.8862 0.0000 O 0 0 3.7353 -1.2063 0.0000 C 0 0 3.3811 -0.4607 0.0000 C 0 0 2.7232 -0.4081 0.0000 O 0 0 3.8492 0.2191 0.0000 N 0 0 3.4951 0.9647 0.0000 C 0 0 3.9620 1.6448 0.0000 C 0 0 3.6066 2.3893 0.0000 C 0 0 2.7841 2.4537 0.0000 C 0 0 2.3171 1.7736 0.0000 N 0 0 2.6726 1.0291 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 5 17 1 0 17 18 2 0 2 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 2 0 19 27 1 0 M END > 1552959 > 1 $$$$ SciTegic03261213292D 22 25 0 0 0 0 999 V2000 -0.9402 -4.0446 0.0000 C 0 0 -0.3676 -3.7139 0.0000 C 0 0 0.3568 -4.1342 0.0000 C 0 0 1.0691 -3.7106 0.0000 C 0 0 1.8533 -3.9599 0.0000 N 0 0 2.3227 -3.3047 0.0000 N 0 0 1.8502 -2.6338 0.0000 N 0 0 1.0671 -2.8867 0.0000 C 0 0 0.3529 -2.4664 0.0000 C 0 0 0.3533 -1.8052 0.0000 Br 0 0 -0.3695 -2.8900 0.0000 C 0 0 -0.9437 -2.5620 0.0000 N 0 0 3.1496 -3.3112 0.0000 C 0 0 3.5701 -2.5914 0.0000 C 0 0 4.3950 -2.6005 0.0000 C 0 0 4.7997 -3.3293 0.0000 C 0 0 4.3793 -4.0392 0.0000 C 0 0 4.7840 -4.7581 0.0000 C 0 0 4.3636 -5.4679 0.0000 C 0 0 3.5386 -5.4588 0.0000 C 0 0 3.1339 -4.7400 0.0000 C 0 0 3.5543 -4.0301 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 2 11 1 0 11 12 1 0 6 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 13 22 1 0 17 22 1 0 M END > 1560461 > 1 $$$$ SciTegic03261213292D 18 20 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 0.3529 -1.8081 0.0000 Br 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 N 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 2 11 1 0 11 12 1 0 6 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 M END > 1560465 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6208 -3.5091 0.0000 O 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9378 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9414 -2.5637 0.0000 N 0 0 0.3526 -2.4681 0.0000 C 0 0 0.3529 -1.8081 0.0000 Br 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 17 19 1 0 11 19 1 0 19 20 2 0 9 20 1 0 M END > 1560469 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 N 0 0 0.3526 -2.4681 0.0000 C 0 0 0.3529 -1.8081 0.0000 Br 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 18 20 1 0 12 20 1 0 20 21 2 0 10 21 1 0 M END > 1560471 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 6.7464 -2.8760 0.0000 C 0 0 6.0884 -2.8251 0.0000 C 0 0 5.6212 -3.5057 0.0000 N 0 0 5.9789 -4.2497 0.0000 C 0 0 6.6369 -4.2999 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.3374 -2.0359 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 N 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 6 12 1 0 9 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 2 0 21 22 1 0 15 22 1 0 22 23 2 0 13 23 1 0 M END > 1560477 > 1 $$$$ SciTegic03261213292D 18 20 0 0 0 0 999 V2000 -0.9395 -2.5609 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 -0.9399 -4.0405 0.0000 Cl 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 0.3569 -1.8088 0.0000 Br 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 6 10 1 0 10 11 1 0 2 11 2 0 11 12 1 0 8 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 M END > 1560485 > 1 $$$$ SciTegic03261213292D 18 20 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7173 0.0000 Cl 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9414 -2.5637 0.0000 N 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 5 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 11 17 1 0 17 18 2 0 9 18 1 0 M END > 1560929 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 7.0796 -4.9180 0.0000 C 0 0 6.7968 -4.3218 0.0000 C 0 0 5.9742 -4.2548 0.0000 C 0 0 5.6205 -3.5090 0.0000 C 0 0 4.7979 -3.4420 0.0000 C 0 0 4.4434 -2.6971 0.0000 C 0 0 3.6210 -2.6317 0.0000 C 0 0 3.1552 -3.3092 0.0000 C 0 0 3.5078 -4.0560 0.0000 C 0 0 4.3302 -4.1215 0.0000 C 0 0 2.3298 -3.3054 0.0000 N 0 0 1.8503 -3.9583 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1324 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.9376 -4.0432 0.0000 C 0 0 -0.3683 -2.8910 0.0000 C 0 0 -0.9413 -2.5637 0.0000 N 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 13 20 1 0 20 21 2 0 11 21 1 0 M END > 1560945 > 1 $$$$ SciTegic03261213292D 13 15 0 0 0 0 999 V2000 -2.2781 -3.3020 0.0000 O 0 0 -1.6184 -3.3034 0.0000 C 0 0 -1.1641 -3.9706 0.0000 N 0 0 -0.3682 -3.7131 0.0000 C 0 0 0.3426 -4.1232 0.0000 C 0 0 1.0698 -3.7288 0.0000 C 0 0 1.8660 -3.9677 0.0000 N 0 0 2.3191 -3.2996 0.0000 N 0 0 1.8647 -2.6238 0.0000 N 0 0 1.0690 -2.8814 0.0000 C 0 0 0.3410 -2.4712 0.0000 C 0 0 -0.3690 -2.8913 0.0000 C 0 0 -1.1654 -2.6438 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 6 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 12 13 1 0 2 13 1 0 M END > 1569080 > 1 $$$$ SciTegic03261213292D 28 30 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 N 0 0 6.0917 -2.8309 0.0000 C 0 0 6.7493 -2.8853 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 S 0 0 -1.8105 -1.2503 0.0000 N 0 0 -1.8169 -0.4248 0.0000 C 0 0 -2.3908 -0.0990 0.0000 O 0 0 -1.2478 -0.0906 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 18 26 2 0 26 27 1 0 14 27 1 0 27 28 2 0 12 28 1 0 M END > 1572567 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 -3.9377 -4.2776 0.0000 C 0 0 -3.9415 -4.9376 0.0000 O 0 0 -3.2292 -5.3547 0.0000 C 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -2.5219 -7.4208 0.0000 O 0 0 -1.9513 -7.7524 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 Cl 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 2 0 8 9 1 0 9 10 2 0 3 10 1 0 9 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 21 22 2 0 14 22 1 0 22 23 1 0 18 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 M END > 1572607 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 Cl 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4248 0.0000 C 0 0 -2.5347 -0.0173 0.0000 C 0 0 -2.6180 0.7964 0.0000 O 0 0 -3.4266 0.9605 0.0000 C 0 0 -3.8324 0.2422 0.0000 C 0 0 -3.2747 -0.3657 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 16 20 2 0 6 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 M END > 1572615 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 -1.9519 -7.7549 0.0000 C 0 0 -2.5220 -7.4225 0.0000 C 0 0 -3.2383 -7.8318 0.0000 C 0 0 -3.9509 -7.4163 0.0000 C 0 0 -3.9474 -6.5913 0.0000 C 0 0 -3.2312 -6.1819 0.0000 C 0 0 -2.5185 -6.5975 0.0000 C 0 0 -1.8027 -6.1864 0.0000 O 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 Cl 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 20 21 2 0 13 21 1 0 21 22 1 0 17 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 M END > 1572621 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 -4.5176 -6.2589 0.0000 C 0 0 -3.9474 -6.5913 0.0000 C 0 0 -3.9509 -7.4163 0.0000 C 0 0 -3.2382 -7.8318 0.0000 C 0 0 -2.5220 -7.4224 0.0000 C 0 0 -2.5185 -6.5975 0.0000 C 0 0 -1.8027 -6.1864 0.0000 O 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 Cl 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 -3.2312 -6.1819 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 19 20 2 0 12 20 1 0 20 21 1 0 16 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 6 28 2 0 2 28 1 0 M END > 1572625 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 -3.0819 -3.7882 0.0000 C 0 0 -2.5112 -4.1199 0.0000 O 0 0 -2.5130 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.0916 -6.6031 0.0000 O 0 0 -1.0954 -7.2631 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 3 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 21 22 2 0 14 22 1 0 22 23 1 0 18 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 M END > 1572917 > 1 $$$$ SciTegic03261213292D 32 35 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -1.1079 -0.0046 0.0000 O 0 0 -1.1150 0.6554 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -2.5152 -2.4947 0.0000 O 0 0 -3.0843 -2.8292 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 20 27 1 0 27 28 1 0 28 29 1 0 16 30 2 0 30 31 1 0 12 31 1 0 31 32 2 0 10 32 1 0 M END > 1572919 > 1 $$$$ SciTegic03261213292D 31 34 0 0 0 0 999 V2000 5.9947 -2.9615 0.0000 C 0 0 5.6211 -3.5057 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 Cl 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -1.1079 -0.0046 0.0000 O 0 0 -1.1150 0.6553 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -2.5152 -2.4947 0.0000 O 0 0 -3.0842 -2.8292 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 6 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 20 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 19 26 1 0 26 27 1 0 27 28 1 0 15 29 2 0 29 30 1 0 12 30 1 0 30 31 2 0 10 31 1 0 M END > 1572921 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 -0.5247 -0.3266 0.0000 O 0 5 -1.0990 -0.0014 0.0000 N 0 3 -1.1043 0.6586 0.0000 O 0 0 -1.8103 -0.4203 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 M CHG 2 1 -1 2 1 M END > 1626923 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 -4.5193 -1.3481 0.0000 O 0 5 -3.9451 -1.6733 0.0000 N 0 3 -3.9399 -2.3333 0.0000 O 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2391 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.2410 -0.0865 0.0000 Cl 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 4 10 1 0 9 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 17 21 1 0 21 22 1 0 14 22 2 0 19 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 M CHG 2 1 -1 2 1 M END > 1626925 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 -4.5332 1.1328 0.0000 C 0 0 -3.9601 0.8054 0.0000 C 0 0 -3.9558 -0.0200 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.8032 -1.5883 0.0000 Cl 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 17 21 1 0 21 22 1 0 14 22 2 0 19 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 M END > 1626927 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 -3.9593 0.6399 0.0000 C 0 0 -3.9558 -0.0200 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.8032 -1.5883 0.0000 Cl 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 6 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 M END > 1626929 > 1 $$$$ SciTegic03261213292D 25 28 0 0 0 0 999 V2000 -3.8032 -1.5883 0.0000 F 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2391 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 11 19 2 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 M END > 1626931 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 -4.5258 -0.3528 0.0000 O 0 5 -3.9558 -0.0200 0.0000 N 0 3 -3.9593 0.6400 0.0000 O 0 0 -3.2391 -0.4296 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.2410 -0.0865 0.0000 Cl 0 0 -2.5274 -0.0124 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 11 19 2 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 7 26 1 0 26 27 1 0 26 28 2 0 4 28 1 0 M CHG 2 1 -1 2 1 M END > 1626933 > 1 $$$$ SciTegic03261213292D 28 32 0 0 0 0 999 V2000 -0.5157 -1.3213 0.0000 O 0 0 -1.0862 -1.6532 0.0000 C 0 0 -1.0831 -2.4787 0.0000 N 0 0 -0.3670 -2.8893 0.0000 C 0 0 -0.3675 -3.7122 0.0000 C 0 0 0.3544 -4.1334 0.0000 C 0 0 1.0664 -3.7124 0.0000 C 0 0 1.8486 -3.9632 0.0000 N 0 0 2.3300 -3.2913 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3546 -2.4688 0.0000 C 0 0 3.1553 -3.2855 0.0000 C 0 0 3.6140 -2.6031 0.0000 C 0 0 4.4371 -2.6598 0.0000 C 0 0 4.7995 -3.4009 0.0000 C 0 0 4.3388 -4.0853 0.0000 C 0 0 3.5159 -4.0287 0.0000 C 0 0 -1.8023 -1.2427 0.0000 C 0 0 -1.8066 -0.4193 0.0000 C 0 0 -2.5319 -0.0114 0.0000 C 0 0 -3.2427 -0.4269 0.0000 C 0 0 -3.9579 -0.0189 0.0000 O 0 0 -4.6688 -0.4344 0.0000 C 0 0 -4.6644 -1.2578 0.0000 C 0 0 -3.9492 -1.6659 0.0000 O 0 0 -3.2384 -1.2503 0.0000 C 0 0 -2.5232 -1.6583 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 7 11 1 0 11 12 1 0 4 12 2 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 2 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 22 27 1 0 27 28 2 0 19 28 1 0 M END > 1626935 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.9495 -1.6842 0.0000 N 0 3 -3.9425 -2.3442 0.0000 O 0 0 -4.5247 -1.3605 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 23 25 1 0 13 26 2 0 26 27 1 0 10 27 1 0 27 28 2 0 8 28 1 0 M CHG 2 23 1 25 -1 M END > 1626949 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 -3.9399 -2.3333 0.0000 C 0 0 -3.9451 -1.6733 0.0000 O 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2391 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -2.5312 0.8131 0.0000 O 0 0 -1.9613 1.1459 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 2 0 8 9 1 0 9 10 2 0 3 10 1 0 9 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 17 21 1 0 21 22 1 0 14 22 2 0 19 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 23 29 1 0 M END > 1626955 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2605 1.2135 0.0000 C 0 0 -3.9712 0.7944 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 13 25 2 0 25 26 1 0 10 26 1 0 26 27 2 0 8 27 1 0 M END > 1626957 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4248 0.0000 C 0 0 -2.5337 -0.0165 0.0000 C 0 0 -2.5384 0.8085 0.0000 C 0 0 -1.8265 1.2251 0.0000 C 0 0 -1.1097 0.8168 0.0000 C 0 0 -1.1048 -0.0081 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 13 24 2 0 24 25 1 0 10 25 1 0 25 26 2 0 8 26 1 0 M END > 1626959 > 1 $$$$ SciTegic03261213292D 24 27 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2726 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 17 21 2 0 13 22 2 0 22 23 1 0 10 23 1 0 23 24 2 0 8 24 1 0 M END > 1626967 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4248 0.0000 C 0 0 -2.5337 -0.0165 0.0000 C 0 0 -2.5384 0.8085 0.0000 C 0 0 -1.8265 1.2251 0.0000 C 0 0 -1.1097 0.8168 0.0000 C 0 0 -1.1048 -0.0081 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 15 26 2 0 26 27 1 0 12 27 1 0 27 28 2 0 10 28 1 0 M END > 1627009 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4248 0.0000 C 0 0 -2.5337 -0.0165 0.0000 C 0 0 -2.5384 0.8085 0.0000 C 0 0 -1.8265 1.2251 0.0000 C 0 0 -1.8303 1.8851 0.0000 Cl 0 0 -1.1097 0.8168 0.0000 C 0 0 -1.1048 -0.0081 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 15 27 2 0 27 28 1 0 12 28 1 0 28 29 2 0 10 29 1 0 M END > 1627011 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2469 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -1.2496 -0.0901 0.0000 F 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 15 26 2 0 26 27 1 0 12 27 1 0 27 28 2 0 10 28 1 0 M END > 1627013 > 1 $$$$ SciTegic03261213292D 31 34 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -2.5456 0.8059 0.0000 O 0 0 -3.1206 1.1298 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.9494 -1.6843 0.0000 O 0 0 -3.9425 -2.3442 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 21 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 25 28 2 0 19 28 1 0 15 29 2 0 29 30 1 0 12 30 1 0 30 31 2 0 10 31 1 0 M END > 1627015 > 1 $$$$ SciTegic03261213292D 29 33 0 0 0 0 999 V2000 5.4563 -3.4939 0.0000 Cl 0 0 4.7983 -3.4417 0.0000 C 0 0 4.4437 -2.6968 0.0000 C 0 0 3.6212 -2.6315 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5082 -4.0560 0.0000 C 0 0 4.3306 -4.1213 0.0000 C 0 0 2.3301 -3.3054 0.0000 N 0 0 1.8504 -3.9583 0.0000 N 0 0 1.0676 -3.7097 0.0000 C 0 0 0.3566 -4.1327 0.0000 C 0 0 -0.3665 -3.7134 0.0000 C 0 0 -0.3681 -2.8904 0.0000 C 0 0 -1.0854 -2.4818 0.0000 N 0 0 -1.0907 -1.6565 0.0000 C 0 0 -0.5212 -1.3230 0.0000 O 0 0 -1.8079 -1.2478 0.0000 C 0 0 -1.8145 -0.4244 0.0000 C 0 0 -2.5409 -0.0184 0.0000 C 0 0 -3.2505 -0.4359 0.0000 C 0 0 -3.9668 -0.0298 0.0000 O 0 0 -4.6766 -0.4473 0.0000 C 0 0 -4.6700 -1.2706 0.0000 C 0 0 -3.9536 -1.6767 0.0000 O 0 0 -3.2440 -1.2592 0.0000 C 0 0 -2.5277 -1.6653 0.0000 C 0 0 0.3524 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6347 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 20 25 1 0 25 26 2 0 17 26 1 0 13 27 2 0 27 28 1 0 10 28 1 0 28 29 2 0 8 29 1 0 M END > 1627047 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 -1.2410 -0.0865 0.0000 F 0 0 -1.8103 -0.4203 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 Cl 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 11 19 2 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 M END > 1627049 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 -2.3822 -0.0924 0.0000 C 0 0 -1.8090 -0.4198 0.0000 C 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.0881 -1.6548 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 Cl 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 10 14 1 0 14 15 1 0 7 15 2 0 12 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 16 22 1 0 M END > 1627051 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 -4.5339 1.1316 0.0000 C 0 0 -3.9602 0.8053 0.0000 C 0 0 -3.2484 1.2225 0.0000 C 0 0 -2.5313 0.8147 0.0000 C 0 0 -2.5257 -0.0103 0.0000 C 0 0 -1.8090 -0.4198 0.0000 O 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.0881 -1.6548 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 Cl 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 -3.2376 -0.4274 0.0000 C 0 0 -3.9547 -0.0196 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 11 19 2 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 5 27 1 0 27 28 2 0 2 28 1 0 M END > 1627057 > 1 $$$$ SciTegic03261213292D 31 35 0 0 0 0 999 V2000 -3.9628 0.6370 0.0000 O 0 5 -3.9573 -0.0231 0.0000 N 0 3 -4.5262 -0.3577 0.0000 O 0 0 -3.2388 -0.4297 0.0000 C 0 0 -2.5269 -0.0124 0.0000 C 0 0 -1.8097 -0.4201 0.0000 C 0 0 -1.8042 -1.2452 0.0000 C 0 0 -2.5160 -1.6624 0.0000 C 0 0 -3.2332 -1.2547 0.0000 C 0 0 -1.0873 -1.6547 0.0000 C 0 0 -0.5173 -1.3218 0.0000 O 0 0 -1.0830 -2.4801 0.0000 N 0 0 -0.3662 -2.8897 0.0000 C 0 0 -0.3663 -3.7121 0.0000 C 0 0 0.3557 -4.1333 0.0000 C 0 0 1.0678 -3.7122 0.0000 C 0 0 1.8499 -3.9630 0.0000 N 0 0 2.3200 -3.2921 0.0000 N 0 0 1.8502 -2.6392 0.0000 N 0 0 1.0678 -2.8898 0.0000 C 0 0 0.3559 -2.4686 0.0000 C 0 0 3.1456 -3.2847 0.0000 C 0 0 3.5530 -2.5590 0.0000 C 0 0 4.3765 -2.5541 0.0000 C 0 0 4.7926 -3.2748 0.0000 C 0 0 4.3851 -3.9903 0.0000 C 0 0 4.8012 -4.7009 0.0000 C 0 0 4.3936 -5.4165 0.0000 C 0 0 3.5702 -5.4214 0.0000 C 0 0 3.1541 -4.7108 0.0000 C 0 0 3.5617 -3.9953 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 22 31 1 0 26 31 1 0 M CHG 2 1 -1 2 1 M END > 1627111 > 1 $$$$ SciTegic03261213292D 31 34 0 0 0 0 999 V2000 -4.5332 1.1328 0.0000 C 0 0 -3.9601 0.8054 0.0000 C 0 0 -3.9558 -0.0200 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.9451 -1.6733 0.0000 N 0 3 -3.9399 -2.3333 0.0000 O 0 0 -4.5193 -1.3481 0.0000 O 0 5 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 F 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 7 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 19 23 1 0 23 24 1 0 16 24 2 0 21 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 25 31 1 0 M CHG 2 10 1 12 -1 M END > 1627117 > 1 $$$$ SciTegic03261213292D 30 33 0 0 0 0 999 V2000 -3.9593 0.6399 0.0000 C 0 0 -3.9558 -0.0200 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.9451 -1.6733 0.0000 N 0 3 -3.9399 -2.3333 0.0000 O 0 0 -4.5193 -1.3481 0.0000 O 0 5 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 F 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 18 22 1 0 22 23 1 0 15 23 2 0 20 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 24 30 1 0 M CHG 2 9 1 11 -1 M END > 1627119 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 Cl 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2605 1.2135 0.0000 C 0 0 -3.9712 0.7944 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 5 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 14 26 2 0 26 27 1 0 11 27 1 0 27 28 2 0 9 28 1 0 M END > 1627135 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4832 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3235 0.0000 S 0 0 -1.8105 -1.2503 0.0000 N 0 0 -1.8169 -0.4248 0.0000 C 0 0 -1.2479 -0.0905 0.0000 O 0 0 -2.5347 -0.0173 0.0000 C 0 0 -2.6181 0.7965 0.0000 O 0 0 -3.4267 0.9605 0.0000 C 0 0 -3.8325 0.2423 0.0000 C 0 0 -3.2748 -0.3657 0.0000 C 0 0 3.1554 -3.3093 0.0000 C 0 0 3.6214 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7984 -3.4420 0.0000 C 0 0 4.3305 -4.1215 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 17 21 2 0 6 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 M END > 1627157 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 -4.5240 -7.7438 0.0000 C 0 0 -3.9509 -7.4163 0.0000 C 0 0 -3.2383 -7.8318 0.0000 C 0 0 -2.5221 -7.4225 0.0000 C 0 0 -2.5185 -6.5975 0.0000 C 0 0 -1.8027 -6.1864 0.0000 O 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 -3.2312 -6.1819 0.0000 C 0 0 -3.9474 -6.5914 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 13 17 1 0 17 18 1 0 18 19 2 0 11 19 1 0 19 20 1 0 15 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 5 27 1 0 27 28 2 0 2 28 1 0 M END > 1627167 > 1 $$$$ SciTegic03261213292D 30 33 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4248 0.0000 O 0 0 -2.5347 -0.0173 0.0000 C 0 0 -2.5423 0.8077 0.0000 C 0 0 -3.2606 1.2135 0.0000 C 0 0 -3.9712 0.7945 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4363 0.0000 C 0 0 -4.6907 1.1991 0.0000 N 0 3 -5.2587 0.8630 0.0000 O 0 0 -4.6979 1.8591 0.0000 O 0 5 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 19 22 1 0 22 23 2 0 22 24 1 0 6 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 25 30 1 0 M CHG 2 22 1 24 -1 M END > 1627169 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4248 0.0000 O 0 0 -2.5347 -0.0173 0.0000 C 0 0 -2.5423 0.8077 0.0000 C 0 0 -3.2606 1.2135 0.0000 C 0 0 -3.9712 0.7945 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4363 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 6 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 M END > 1627175 > 1 $$$$ SciTegic03261213292D 25 28 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2725 0.0000 C 0 0 -2.9764 0.3279 0.0000 Br 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 14 19 2 0 6 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 M END > 1627183 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -1.2496 -0.0900 0.0000 C 0 0 -2.5456 0.8059 0.0000 N 0 3 -3.1207 1.1299 0.0000 O 0 0 -1.9778 1.1422 0.0000 O 0 5 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 19 20 1 0 18 21 1 0 21 22 2 0 21 23 1 0 6 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 M CHG 2 21 1 23 -1 M END > 1627207 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.8216 -0.1139 0.0000 F 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 14 20 1 0 6 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 M END > 1627211 > 1 $$$$ SciTegic03261213292D 31 34 0 0 0 0 999 V2000 -4.5232 -7.7450 0.0000 C 0 0 -3.9509 -7.4163 0.0000 C 0 0 -3.9486 -6.5909 0.0000 O 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -3.9415 -4.9376 0.0000 N 0 3 -3.9377 -4.2776 0.0000 O 0 0 -4.5151 -5.2641 0.0000 O 0 5 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 7 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 18 22 1 0 22 23 1 0 23 24 2 0 16 24 1 0 24 25 1 0 20 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 26 31 1 0 M CHG 2 10 1 12 -1 M END > 1627213 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.9665 -0.0339 0.0000 N 0 3 -4.5344 -0.3699 0.0000 O 0 0 -3.9737 0.6261 0.0000 O 0 5 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 17 20 1 0 20 21 2 0 20 22 1 0 6 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 M CHG 2 20 1 22 -1 M END > 1627217 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 -1.8022 -6.0209 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.3710 -5.0294 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2813 0.0000 O 0 0 -1.0822 -4.1244 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3093 0.0000 C 0 0 3.6214 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7984 -3.4420 0.0000 C 0 0 4.3305 -4.1215 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 9 13 1 0 13 14 1 0 14 15 2 0 7 15 1 0 15 16 1 0 11 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 M END > 1627223 > 1 $$$$ SciTegic03261213292D 25 28 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 C 0 0 -2.7023 -0.2726 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 S 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 1 0 14 23 2 0 23 24 1 0 10 24 1 0 24 25 2 0 8 25 1 0 M END > 1627225 > 1 $$$$ SciTegic03261213292D 30 33 0 0 0 0 999 V2000 -3.9505 -7.2508 0.0000 C 0 0 -3.9486 -6.5909 0.0000 O 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -3.9415 -4.9376 0.0000 O 0 0 -3.9377 -4.2776 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 6 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 21 22 2 0 14 22 1 0 22 23 1 0 18 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 24 30 1 0 M END > 1627231 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 -1.0954 -7.2631 0.0000 C 0 0 -1.0916 -6.6031 0.0000 O 0 0 -1.8039 -6.1859 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -3.2328 -6.1797 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 19 20 2 0 12 20 1 0 20 21 1 0 16 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 22 28 1 0 M END > 1627237 > 1 $$$$ SciTegic03261213292D 31 34 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6578 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -2.5456 0.8059 0.0000 O 0 0 -3.1207 1.1298 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.9495 -1.6842 0.0000 O 0 0 -3.9425 -2.3442 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 21 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 25 28 2 0 19 28 1 0 15 29 2 0 29 30 1 0 11 30 1 0 30 31 2 0 9 31 1 0 M END > 1627311 > 1 $$$$ SciTegic03261213292D 31 34 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.8079 -1.5987 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.9648 -0.0309 0.0000 N 0 3 -3.9699 0.6290 0.0000 O 0 0 -4.5338 -0.3652 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 19 25 1 0 22 26 1 0 26 27 2 0 26 28 1 0 15 29 2 0 29 30 1 0 11 30 1 0 30 31 2 0 9 31 1 0 M CHG 2 26 1 28 -1 M END > 1627317 > 1 $$$$ SciTegic03261213292D 30 33 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -1.1079 -0.0046 0.0000 N 0 3 -1.1150 0.6554 0.0000 O 0 0 -0.5327 -0.3282 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 15 28 2 0 28 29 1 0 11 29 1 0 29 30 2 0 9 30 1 0 M CHG 2 25 1 27 -1 M END > 1627325 > 1 $$$$ SciTegic03261213292D 30 33 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4248 0.0000 O 0 0 -2.5347 -0.0173 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2606 1.2135 0.0000 C 0 0 -3.9712 0.7945 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -4.5321 -0.3657 0.0000 C 0 0 -3.2454 -0.4363 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 21 27 1 0 15 28 2 0 28 29 1 0 11 29 1 0 29 30 2 0 9 30 1 0 M END > 1627335 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 -2.3750 -6.5150 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4562 -3.4943 0.0000 Cl 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 9 13 1 0 13 14 1 0 14 15 2 0 7 15 1 0 15 16 1 0 11 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 17 23 1 0 M END > 1627367 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4248 0.0000 O 0 0 -2.5347 -0.0173 0.0000 C 0 0 -2.5423 0.8077 0.0000 C 0 0 -3.2606 1.2135 0.0000 C 0 0 -3.9712 0.7945 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4363 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 Cl 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 6 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 22 28 1 0 M END > 1627373 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -1.2496 -0.0900 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 15 26 2 0 26 27 1 0 11 27 1 0 27 28 2 0 9 28 1 0 M END > 1630861 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 -3.1031 1.1425 0.0000 C 0 0 -2.5301 0.8151 0.0000 C 0 0 -2.5257 -0.0103 0.0000 C 0 0 -1.8090 -0.4198 0.0000 C 0 0 -1.2392 -0.0870 0.0000 O 0 0 -1.8048 -1.2453 0.0000 N 0 0 -1.0881 -1.6548 0.0000 C 0 0 -0.5181 -1.3220 0.0000 S 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 13 17 1 0 17 18 1 0 10 18 2 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 1631681 > 1 $$$$ SciTegic03261213292D 28 32 0 0 0 0 999 V2000 -2.9730 0.3426 0.0000 Br 0 0 -2.7000 -0.2596 0.0000 C 0 0 -1.8904 -0.4261 0.0000 O 0 0 -1.8089 -1.2415 0.0000 C 0 0 -2.5513 -1.5888 0.0000 C 0 0 -3.1085 -0.9782 0.0000 C 0 0 -1.0908 -1.6517 0.0000 C 0 0 -0.5199 -1.3183 0.0000 O 0 0 -1.0866 -2.4787 0.0000 N 0 0 -0.3685 -2.8890 0.0000 C 0 0 -0.3685 -3.7128 0.0000 C 0 0 0.3547 -4.1348 0.0000 C 0 0 1.0681 -3.7130 0.0000 C 0 0 1.8516 -3.9642 0.0000 N 0 0 2.3226 -3.2920 0.0000 N 0 0 1.8519 -2.6381 0.0000 N 0 0 1.0681 -2.8892 0.0000 C 0 0 0.3549 -2.4671 0.0000 C 0 0 3.1495 -3.2846 0.0000 C 0 0 3.5577 -2.5577 0.0000 C 0 0 4.3827 -2.5528 0.0000 C 0 0 4.7996 -3.2747 0.0000 C 0 0 4.3913 -3.9915 0.0000 C 0 0 4.8082 -4.7034 0.0000 C 0 0 4.3999 -5.4203 0.0000 C 0 0 3.5749 -5.4253 0.0000 C 0 0 3.1580 -4.7133 0.0000 C 0 0 3.5663 -3.9965 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 2 6 2 0 4 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 13 17 1 0 17 18 1 0 10 18 2 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 19 28 1 0 23 28 1 0 M END > 1639243 > 1 $$$$ SciTegic03261213292D 23 26 0 0 0 0 999 V2000 -0.5199 -1.3182 0.0000 C 0 0 -1.0909 -1.6516 0.0000 C 0 0 -1.6651 -1.3238 0.0000 O 0 0 -1.0866 -2.4787 0.0000 N 0 0 -0.3685 -2.8890 0.0000 C 0 0 -0.3686 -3.7128 0.0000 C 0 0 0.3547 -4.1348 0.0000 C 0 0 1.0681 -3.7129 0.0000 C 0 0 1.8517 -3.9642 0.0000 N 0 0 2.3227 -3.2921 0.0000 N 0 0 1.8518 -2.6381 0.0000 N 0 0 1.0681 -2.8891 0.0000 C 0 0 0.3549 -2.4671 0.0000 C 0 0 3.1495 -3.2846 0.0000 C 0 0 3.5578 -2.5577 0.0000 C 0 0 4.3828 -2.5528 0.0000 C 0 0 4.7997 -3.2747 0.0000 C 0 0 4.3914 -3.9916 0.0000 C 0 0 4.8083 -4.7035 0.0000 C 0 0 4.4000 -5.4203 0.0000 C 0 0 3.5750 -5.4253 0.0000 C 0 0 3.1581 -4.7134 0.0000 C 0 0 3.5664 -3.9965 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 8 12 1 0 12 13 1 0 5 13 2 0 10 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 14 23 1 0 18 23 1 0 M END > 1641609 > 1 $$$$ SciTegic03261213292D 30 34 0 0 0 0 999 V2000 -1.1037 0.6589 0.0000 C 0 0 -1.0984 -0.0011 0.0000 O 0 0 -1.8097 -0.4201 0.0000 C 0 0 -2.5269 -0.0124 0.0000 C 0 0 -3.2388 -0.4297 0.0000 C 0 0 -3.2332 -1.2547 0.0000 C 0 0 -2.5160 -1.6624 0.0000 C 0 0 -1.8042 -1.2452 0.0000 C 0 0 -1.0873 -1.6547 0.0000 C 0 0 -0.5173 -1.3218 0.0000 O 0 0 -1.0830 -2.4801 0.0000 N 0 0 -0.3662 -2.8897 0.0000 C 0 0 -0.3663 -3.7121 0.0000 C 0 0 0.3557 -4.1333 0.0000 C 0 0 1.0678 -3.7122 0.0000 C 0 0 1.8499 -3.9630 0.0000 N 0 0 2.3200 -3.2921 0.0000 N 0 0 1.8502 -2.6392 0.0000 N 0 0 1.0678 -2.8898 0.0000 C 0 0 0.3559 -2.4686 0.0000 C 0 0 3.1456 -3.2847 0.0000 C 0 0 3.5530 -2.5590 0.0000 C 0 0 4.3765 -2.5541 0.0000 C 0 0 4.7926 -3.2748 0.0000 C 0 0 4.3851 -3.9903 0.0000 C 0 0 4.8012 -4.7009 0.0000 C 0 0 4.3936 -5.4165 0.0000 C 0 0 3.5702 -5.4214 0.0000 C 0 0 3.1541 -4.7108 0.0000 C 0 0 3.5617 -3.9953 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 2 0 17 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 21 30 1 0 25 30 1 0 M END > 1641611 > 1 $$$$ SciTegic03261213292D 18 20 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9378 -4.0432 0.0000 N 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9414 -2.5637 0.0000 Cl 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 10 17 1 0 17 18 2 0 8 18 1 0 M END > 1648097 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 5.9947 -2.9615 0.0000 C 0 0 5.6212 -3.5057 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 Cl 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2726 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 6 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 20 24 2 0 16 25 2 0 25 26 1 0 12 26 1 0 26 27 2 0 10 27 1 0 M END > 1648101 > 1 $$$$ SciTegic03261213292D 31 34 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2605 1.2135 0.0000 C 0 0 -3.9712 0.7944 0.0000 C 0 0 -4.6906 1.1991 0.0000 O 0 0 -5.2587 0.8630 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 2 0 21 28 1 0 15 29 2 0 29 30 1 0 12 30 1 0 30 31 2 0 10 31 1 0 M END > 1648105 > 1 $$$$ SciTegic03261213292D 25 27 0 0 0 0 999 V2000 -3.1031 1.1425 0.0000 C 0 0 -2.5301 0.8151 0.0000 C 0 0 -1.9601 1.1478 0.0000 C 0 0 -2.5257 -0.0103 0.0000 C 0 0 -1.8090 -0.4198 0.0000 C 0 0 -1.2392 -0.0870 0.0000 O 0 0 -1.8048 -1.2453 0.0000 N 0 0 -1.0881 -1.6548 0.0000 C 0 0 -0.5181 -1.3220 0.0000 S 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 11 19 2 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 M END > 1648123 > 1 $$$$ SciTegic03261213292D 31 34 0 0 0 0 999 V2000 -5.9684 2.1122 0.0000 C 0 0 -5.3995 2.4468 0.0000 O 0 0 -4.6811 2.0402 0.0000 C 0 0 -3.9693 2.4574 0.0000 C 0 0 -3.2522 2.0496 0.0000 C 0 0 -3.2468 1.2246 0.0000 C 0 0 -2.5301 0.8151 0.0000 O 0 0 -2.5257 -0.0103 0.0000 C 0 0 -1.8090 -0.4198 0.0000 C 0 0 -1.2392 -0.0870 0.0000 O 0 0 -1.8048 -1.2453 0.0000 N 0 0 -1.0881 -1.6548 0.0000 C 0 0 -0.5181 -1.3220 0.0000 S 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 -3.9586 0.8075 0.0000 C 0 0 -4.6757 1.2152 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 18 22 1 0 22 23 1 0 15 23 2 0 20 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 6 30 1 0 30 31 2 0 3 31 1 0 M END > 1648141 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 7.0796 -4.9180 0.0000 C 0 0 6.7968 -4.3218 0.0000 C 0 0 5.9742 -4.2548 0.0000 C 0 0 5.6205 -3.5090 0.0000 C 0 0 4.7979 -3.4420 0.0000 C 0 0 4.4434 -2.6971 0.0000 C 0 0 3.6210 -2.6317 0.0000 C 0 0 3.1552 -3.3092 0.0000 C 0 0 3.5078 -4.0560 0.0000 C 0 0 4.3302 -4.1215 0.0000 C 0 0 2.3298 -3.3054 0.0000 N 0 0 1.8503 -3.9583 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1324 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3683 -2.8910 0.0000 C 0 0 -0.9413 -2.5637 0.0000 N 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 13 19 1 0 19 20 2 0 11 20 1 0 M END > 1655999 > 1 $$$$ SciTegic03261213292D 18 20 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 N 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4562 -3.4943 0.0000 Cl 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 6 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 12 18 1 0 M END > 1656001 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 7.0796 -4.9180 0.0000 C 0 0 6.7968 -4.3218 0.0000 C 0 0 5.9742 -4.2548 0.0000 C 0 0 5.6205 -3.5090 0.0000 C 0 0 4.7979 -3.4420 0.0000 C 0 0 4.4434 -2.6971 0.0000 C 0 0 3.6210 -2.6317 0.0000 C 0 0 3.1552 -3.3092 0.0000 C 0 0 3.5078 -4.0560 0.0000 C 0 0 4.3302 -4.1215 0.0000 C 0 0 2.3298 -3.3054 0.0000 N 0 0 1.8503 -3.9583 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1324 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.9376 -4.0432 0.0000 N 0 0 -0.3683 -2.8910 0.0000 C 0 0 -0.9413 -2.5637 0.0000 Cl 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 13 20 1 0 20 21 2 0 11 21 1 0 M END > 1656023 > 1 $$$$ SciTegic03261213292D 31 34 0 0 0 0 999 V2000 -3.9505 -7.2508 0.0000 C 0 0 -3.9486 -6.5909 0.0000 O 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -3.9415 -4.9376 0.0000 N 0 3 -3.9377 -4.2776 0.0000 O 0 0 -4.5151 -5.2641 0.0000 O 0 5 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 Cl 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 17 21 1 0 21 22 1 0 22 23 2 0 15 23 1 0 23 24 1 0 19 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 25 31 1 0 M CHG 2 9 1 11 -1 M END > 1656483 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 -1.8022 -6.0209 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 Cl 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4562 -3.4943 0.0000 C 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 8 12 1 0 12 13 1 0 13 14 2 0 6 14 1 0 14 15 1 0 10 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 16 22 1 0 M END > 1656493 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 -1.2410 -0.0865 0.0000 F 0 0 -1.8103 -0.4203 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 -3.9567 -0.0215 0.0000 C 0 0 -4.5305 0.3047 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 11 19 2 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 4 26 1 0 26 27 3 0 M END > 1656571 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2469 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -1.2496 -0.0901 0.0000 F 0 0 -3.9655 -0.0324 0.0000 C 0 0 -4.5401 0.2923 0.0000 N 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 22 23 1 0 20 24 1 0 24 25 3 0 13 26 2 0 26 27 1 0 10 27 1 0 27 28 2 0 8 28 1 0 M END > 1656573 > 1 $$$$ SciTegic03261213292D 30 33 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2469 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -1.2496 -0.0901 0.0000 F 0 0 -3.9655 -0.0324 0.0000 C 0 0 -4.5401 0.2923 0.0000 N 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 22 26 1 0 26 27 3 0 15 28 2 0 28 29 1 0 11 29 1 0 29 30 2 0 9 30 1 0 M END > 1656575 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 N 0 0 -1.8181 -0.4253 0.0000 C 0 0 -1.2496 -0.0900 0.0000 Cl 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 Cl 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 19 20 1 0 6 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 21 27 1 0 M END > 1656577 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -1.1079 -0.0046 0.0000 N 0 3 -1.1150 0.6554 0.0000 O 0 0 -0.5327 -0.3282 0.0000 O 0 5 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 6 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 M CHG 2 20 1 22 -1 M END > 1656595 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 -1.8083 -0.5853 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 4.6287 -4.6785 0.0000 Cl 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 9 13 1 0 13 14 1 0 6 14 2 0 11 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 2 0 15 22 1 0 M END > 1656597 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 -2.5204 -7.2575 0.0000 C 0 0 -2.5185 -6.5975 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -1.8003 -5.3609 0.0000 N 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 S 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 11 15 1 0 15 16 1 0 16 17 2 0 9 17 1 0 17 18 1 0 13 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 1669527 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 -3.9593 0.6399 0.0000 C 0 0 -3.9558 -0.0200 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.9451 -1.6733 0.0000 O 0 0 -3.9399 -2.3333 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 6 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 17 21 1 0 21 22 1 0 14 22 2 0 19 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 M END > 1669589 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 -2.3822 -0.0924 0.0000 C 0 0 -1.8090 -0.4198 0.0000 C 0 0 -1.2392 -0.0870 0.0000 C 0 0 -1.8048 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 11 15 1 0 15 16 1 0 8 16 2 0 13 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 M END > 1669803 > 1 $$$$ SciTegic03261213292D 25 27 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6208 -3.5091 0.0000 O 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9378 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 C 0 0 -2.3908 -0.0991 0.0000 C 0 0 -1.2478 -0.0906 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 15 23 2 0 23 24 1 0 11 24 1 0 24 25 2 0 9 25 1 0 M END > 1669805 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 -2.3750 -6.5150 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.2320 -6.5178 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4562 -3.4943 0.0000 Cl 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 10 14 1 0 14 15 1 0 15 16 2 0 8 16 1 0 16 17 1 0 12 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 18 24 1 0 M END > 1669809 > 1 $$$$ SciTegic03261213292D 25 27 0 0 0 0 999 V2000 5.9946 -2.9615 0.0000 C 0 0 5.6211 -3.5057 0.0000 O 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7173 0.0000 Cl 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 C 0 0 -2.3908 -0.0991 0.0000 C 0 0 -1.2478 -0.0906 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 6 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 15 23 2 0 23 24 1 0 12 24 1 0 24 25 2 0 10 25 1 0 M END > 1669811 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 -2.3750 -6.5150 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.2320 -6.5178 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 10 14 1 0 14 15 1 0 15 16 2 0 8 16 1 0 16 17 1 0 12 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 M END > 1669813 > 1 $$$$ SciTegic03261213292D 30 33 0 0 0 0 999 V2000 -5.2381 -7.4912 0.0000 C 0 0 -4.6684 -7.8245 0.0000 O 0 0 -3.9509 -7.4163 0.0000 C 0 0 -3.2382 -7.8318 0.0000 C 0 0 -2.5220 -7.4224 0.0000 C 0 0 -2.5185 -6.5975 0.0000 C 0 0 -1.8027 -6.1864 0.0000 O 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 Cl 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 -3.2312 -6.1819 0.0000 C 0 0 -3.9474 -6.5913 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 19 20 2 0 12 20 1 0 20 21 1 0 16 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 22 28 1 0 6 29 1 0 29 30 2 0 3 30 1 0 M END > 1669821 > 1 $$$$ SciTegic03261213292D 30 33 0 0 0 0 999 V2000 -3.8252 2.3751 0.0000 O 0 5 -3.2521 2.0479 0.0000 N 0 3 -2.6822 2.3809 0.0000 O 0 0 -3.2484 1.2225 0.0000 C 0 0 -2.5313 0.8147 0.0000 C 0 0 -2.5257 -0.0103 0.0000 C 0 0 -1.8090 -0.4198 0.0000 C 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.0881 -1.6548 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 -3.2376 -0.4274 0.0000 C 0 0 -3.9547 -0.0196 0.0000 C 0 0 -3.9602 0.8053 0.0000 C 0 0 -4.5339 1.1316 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 2 0 17 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 6 27 2 0 27 28 1 0 28 29 2 0 4 29 1 0 29 30 1 0 M CHG 2 1 -1 2 1 M END > 1669825 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.8216 -0.1139 0.0000 F 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 19 25 1 0 15 26 2 0 26 27 1 0 11 27 1 0 27 28 2 0 9 28 1 0 M END > 1669837 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 -5.9564 -0.3694 0.0000 C 0 0 -5.3875 -0.0348 0.0000 C 0 0 -4.6691 -0.4414 0.0000 C 0 0 -3.9575 -0.0230 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 8 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 17 21 1 0 21 22 1 0 14 22 2 0 19 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 M END > 1669853 > 1 $$$$ SciTegic03261213292D 25 28 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 Cl 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2726 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 2 0 14 23 2 0 23 24 1 0 10 24 1 0 24 25 2 0 8 25 1 0 M END > 1671159 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 -2.3822 -0.0924 0.0000 C 0 0 -1.8091 -0.4198 0.0000 C 0 0 -1.2392 -0.0870 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 11 15 1 0 15 16 1 0 8 16 2 0 13 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 17 23 1 0 M END > 1671161 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4248 0.0000 C 0 0 -2.5338 -0.0165 0.0000 C 0 0 -2.5385 0.8085 0.0000 C 0 0 -1.8265 1.2252 0.0000 C 0 0 -1.1097 0.8168 0.0000 C 0 0 -1.1048 -0.0081 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 6 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 M END > 1671165 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4248 0.0000 C 0 0 -2.5337 -0.0165 0.0000 C 0 0 -2.5384 0.8085 0.0000 C 0 0 -1.8265 1.2251 0.0000 C 0 0 -1.1097 0.8168 0.0000 C 0 0 -1.1048 -0.0081 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 16 27 2 0 27 28 1 0 12 28 1 0 28 29 2 0 10 29 1 0 M END > 1671167 > 1 $$$$ SciTegic03261213292D 31 34 0 0 0 0 999 V2000 5.9947 -2.9615 0.0000 C 0 0 5.6212 -3.5057 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 Cl 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -1.1079 -0.0046 0.0000 N 0 3 -1.1150 0.6554 0.0000 O 0 0 -0.5327 -0.3282 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 6 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 16 29 2 0 29 30 1 0 12 30 1 0 30 31 2 0 10 31 1 0 M CHG 2 26 1 28 -1 M END > 1671185 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -1.2496 -0.0900 0.0000 C 0 0 -2.5456 0.8059 0.0000 N 0 3 -3.1207 1.1299 0.0000 O 0 0 -1.9778 1.1422 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 22 23 1 0 21 24 1 0 24 25 2 0 24 26 1 0 13 27 2 0 27 28 1 0 10 28 1 0 28 29 2 0 8 29 1 0 M CHG 2 24 1 26 -1 M END > 1671189 > 1 $$$$ SciTegic03261213292D 31 34 0 0 0 0 999 V2000 -3.9505 -7.2508 0.0000 C 0 0 -3.9486 -6.5909 0.0000 O 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -3.9415 -4.9376 0.0000 N 0 3 -3.9377 -4.2776 0.0000 O 0 0 -4.5151 -5.2641 0.0000 O 0 5 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 17 21 1 0 21 22 1 0 22 23 2 0 15 23 1 0 23 24 1 0 19 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 25 31 1 0 M CHG 2 9 1 11 -1 M END > 1671193 > 1 $$$$ SciTegic03261213292D 31 34 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -1.2496 -0.0900 0.0000 Cl 0 0 -3.9648 -0.0309 0.0000 N 0 3 -3.9699 0.6291 0.0000 O 0 0 -4.5338 -0.3652 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 22 26 1 0 26 27 2 0 26 28 1 0 15 29 2 0 29 30 1 0 11 30 1 0 30 31 2 0 9 31 1 0 M CHG 2 26 1 28 -1 M END > 1671203 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 5.9947 -2.9615 0.0000 C 0 0 5.6212 -3.5057 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 Cl 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 N 0 0 -2.5211 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 6 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 16 26 2 0 26 27 1 0 12 27 1 0 27 28 2 0 10 28 1 0 M END > 1671205 > 1 $$$$ SciTegic03261213292D 33 36 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.9648 -0.0309 0.0000 O 0 0 -3.9699 0.6290 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.9495 -1.6842 0.0000 N 0 3 -3.9425 -2.3442 0.0000 O 0 0 -4.5247 -1.3605 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 23 26 1 0 26 27 2 0 20 27 1 0 26 28 1 0 28 29 2 0 28 30 1 0 16 31 2 0 31 32 1 0 12 32 1 0 32 33 2 0 10 33 1 0 M CHG 2 28 1 30 -1 M END > 1671419 > 1 $$$$ SciTegic03261213292D 31 34 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -1.1079 -0.0046 0.0000 N 0 3 -1.1150 0.6554 0.0000 O 0 0 -0.5327 -0.3282 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 16 29 2 0 29 30 1 0 12 30 1 0 30 31 2 0 10 31 1 0 M CHG 2 26 1 28 -1 M END > 1671421 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.8216 -0.1139 0.0000 F 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 16 27 2 0 27 28 1 0 12 28 1 0 28 29 2 0 10 29 1 0 M END > 1671427 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 -3.8129 -0.1034 0.0000 F 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 F 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 11 19 2 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 M END > 1671433 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9746 -4.2549 0.0000 C 0 0 5.6208 -3.5091 0.0000 O 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9378 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8155 -0.5904 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 16 22 2 0 22 23 1 0 12 23 1 0 23 24 2 0 10 24 1 0 M END > 1671439 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 -5.2474 0.8774 0.0000 C 0 0 -4.6785 1.2119 0.0000 O 0 0 -3.9602 0.8053 0.0000 C 0 0 -3.2484 1.2225 0.0000 C 0 0 -2.5313 0.8147 0.0000 C 0 0 -2.5257 -0.0103 0.0000 C 0 0 -1.8090 -0.4198 0.0000 O 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.0881 -1.6548 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 -3.2376 -0.4274 0.0000 C 0 0 -3.9547 -0.0196 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 2 0 17 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 21 27 1 0 6 28 1 0 28 29 2 0 3 29 1 0 M END > 1671449 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 5.9946 -2.9615 0.0000 C 0 0 5.6211 -3.5057 0.0000 O 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7173 0.0000 Cl 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9378 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 C 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.6180 0.7963 0.0000 O 0 0 -3.4265 0.9604 0.0000 C 0 0 -3.8323 0.2421 0.0000 C 0 0 -3.2747 -0.3658 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 6 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 22 26 2 0 16 27 2 0 27 28 1 0 12 28 1 0 28 29 2 0 10 29 1 0 M END > 1671455 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2726 0.0000 C 0 0 -2.9763 0.3279 0.0000 Br 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 20 25 2 0 16 26 2 0 26 27 1 0 12 27 1 0 27 28 2 0 10 28 1 0 M END > 1671469 > 1 $$$$ SciTegic03261213292D 14 15 0 0 0 0 999 V2000 2.0551 -4.5892 0.0000 O 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 -1.0838 -2.4821 0.0000 C 0 0 -1.0885 -1.8224 0.0000 F 0 0 -1.6528 -2.8158 0.0000 F 0 0 -1.6573 -2.1562 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 M END > 1678868 > 1 $$$$ SciTegic03261213292D 33 37 0 0 0 0 999 V2000 4.6141 -4.7174 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.2671 -1.8862 0.0000 O 0 0 3.7353 -1.2063 0.0000 C 0 0 3.3811 -0.4607 0.0000 C 0 0 2.7232 -0.4080 0.0000 O 0 0 3.8493 0.2192 0.0000 N 0 0 3.4951 0.9647 0.0000 C 0 0 3.9620 1.6449 0.0000 C 0 0 3.6066 2.3893 0.0000 C 0 0 2.7841 2.4537 0.0000 C 0 0 2.3171 1.7736 0.0000 C 0 0 2.6726 1.0292 0.0000 C 0 0 2.4285 3.1986 0.0000 N 0 0 2.8943 3.8794 0.0000 C 0 0 2.5377 4.6234 0.0000 C 0 0 1.7151 4.6864 0.0000 O 0 0 1.2492 4.0056 0.0000 C 0 0 1.6058 3.2617 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 17 22 1 0 5 23 1 0 23 24 2 0 2 24 1 0 23 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 27 32 1 0 32 33 2 0 25 33 1 0 M END > 1678908 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 4.6141 -4.7173 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.2670 -1.8862 0.0000 O 0 0 3.7353 -1.2063 0.0000 C 0 0 3.3811 -0.4608 0.0000 C 0 0 3.7555 0.0827 0.0000 O 0 0 2.7232 -0.4081 0.0000 O 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 2 0 2 12 1 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 15 20 1 0 20 21 2 0 13 21 1 0 M END > 1683596 > 1 $$$$ SciTegic03261213292D 18 20 0 0 0 0 999 V2000 3.6414 -1.3425 0.0000 C 0 0 3.2671 -1.8862 0.0000 O 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 3 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 12 17 1 0 17 18 2 0 10 18 1 0 M END > 1684043 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 4.6141 -4.7173 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.3373 -2.0359 0.0000 O 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 4.9131 -2.0182 0.0000 N 0 3 5.5709 -2.0714 0.0000 O 0 0 4.6304 -1.4217 0.0000 O 0 5 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 2 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 11 16 1 0 16 17 2 0 9 17 1 0 4 18 1 0 18 19 2 0 18 20 1 0 M CHG 2 18 1 20 -1 M END > 1684061 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 1.2937 1.9672 0.0000 C 0 0 1.8559 2.3131 0.0000 C 0 0 2.5810 1.9218 0.0000 C 0 0 3.3255 2.2773 0.0000 N 0 0 3.8936 1.6791 0.0000 N 0 0 3.4951 0.9647 0.0000 C 0 0 3.8493 0.2192 0.0000 N 0 0 3.3811 -0.4607 0.0000 C 0 0 2.7232 -0.4080 0.0000 O 0 0 3.7353 -1.2063 0.0000 C 0 0 3.2671 -1.8862 0.0000 O 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 2.6890 1.1039 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 12 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 2 0 19 27 1 0 6 28 1 0 3 28 1 0 M END > 1684425 > 1 $$$$ SciTegic03261213292D 18 20 0 0 0 0 999 V2000 4.6141 -4.7173 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.8178 -2.1534 0.0000 N 0 0 3.6213 -2.6317 0.0000 C 0 0 3.3373 -2.0359 0.0000 O 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 2 9 1 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 12 17 1 0 17 18 2 0 10 18 1 0 M END > 1684615 > 1 $$$$ SciTegic03261213292D 20 23 0 0 0 0 999 V2000 4.7113 -2.0191 0.0000 C 0 0 4.3816 -2.5888 0.0000 C 0 0 3.5616 -2.5862 0.0000 C 0 0 3.1393 -3.3049 0.0000 C 0 0 3.5570 -4.0163 0.0000 C 0 0 3.3044 -4.7956 0.0000 O 0 0 3.9730 -5.2777 0.0000 C 0 0 3.9756 -5.9360 0.0000 S 0 0 4.6246 -4.7998 0.0000 N 0 0 4.3770 -4.0189 0.0000 C 0 0 4.7993 -3.3102 0.0000 C 0 0 2.3160 -3.3048 0.0000 N 0 0 1.8490 -3.9568 0.0000 N 0 0 1.0684 -3.7086 0.0000 C 0 0 0.3593 -4.1303 0.0000 C 0 0 -0.3617 -3.7120 0.0000 C 0 0 -0.3637 -2.8919 0.0000 C 0 0 0.3553 -2.4702 0.0000 C 0 0 1.0664 -2.8886 0.0000 C 0 0 1.8459 -2.6367 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 5 10 1 0 10 11 2 0 2 11 1 0 4 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 14 19 1 0 19 20 2 0 12 20 1 0 M END > 1684635 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2605 1.2135 0.0000 C 0 0 -3.9712 0.7944 0.0000 C 0 0 -4.5458 1.1192 0.0000 Cl 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 14 27 2 0 27 28 1 0 11 28 1 0 28 29 2 0 9 29 1 0 M END > 1712201 > 1 $$$$ SciTegic03261213292D 32 35 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 S 0 0 -1.8104 -1.2504 0.0000 N 0 0 -1.8168 -0.4249 0.0000 C 0 0 -1.2478 -0.0906 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2605 1.2135 0.0000 C 0 0 -3.9712 0.7944 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 -4.6906 1.1991 0.0000 N 0 3 -5.2587 0.8630 0.0000 O 0 0 -4.6978 1.8590 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 24 27 1 0 27 28 2 0 27 29 1 0 14 30 2 0 30 31 1 0 11 31 1 0 31 32 2 0 9 32 1 0 M CHG 2 27 1 29 -1 M END > 1712703 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 -2.5203 -7.2575 0.0000 C 0 0 -2.5185 -6.5975 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 10 14 1 0 14 15 1 0 15 16 2 0 8 16 1 0 16 17 1 0 12 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 M END > 1715078 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 S 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2605 1.2135 0.0000 C 0 0 -3.9712 0.7944 0.0000 C 0 0 -4.5458 1.1192 0.0000 Cl 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 14 27 2 0 27 28 1 0 11 28 1 0 28 29 2 0 9 29 1 0 M END > 1716164 > 1 $$$$ SciTegic03261213292D 33 36 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4248 0.0000 O 0 0 -2.5347 -0.0173 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2606 1.2135 0.0000 C 0 0 -3.9712 0.7945 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4363 0.0000 C 0 0 -4.6907 1.1991 0.0000 N 0 3 -5.2587 0.8630 0.0000 O 0 0 -4.6979 1.8591 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 25 28 1 0 28 29 2 0 28 30 1 0 16 31 2 0 31 32 1 0 12 32 1 0 32 33 2 0 10 33 1 0 M CHG 2 28 1 30 -1 M END > 1716364 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 7.0797 -4.9180 0.0000 C 0 0 6.7970 -4.3218 0.0000 C 0 0 5.9742 -4.2548 0.0000 C 0 0 5.6205 -3.5090 0.0000 C 0 0 4.7979 -3.4420 0.0000 C 0 0 4.4434 -2.6971 0.0000 C 0 0 3.6210 -2.6317 0.0000 C 0 0 3.1552 -3.3092 0.0000 C 0 0 3.5078 -4.0561 0.0000 C 0 0 4.3302 -4.1215 0.0000 C 0 0 2.3298 -3.3054 0.0000 N 0 0 1.8503 -3.9583 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1324 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.9376 -4.0432 0.0000 C 0 0 -0.3683 -2.8910 0.0000 C 0 0 -1.0860 -2.4834 0.0000 N 0 0 -1.0924 -1.6580 0.0000 C 0 0 -1.6664 -1.3322 0.0000 O 0 0 -0.5234 -1.3238 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 17 22 2 0 22 23 1 0 13 23 1 0 23 24 2 0 11 24 1 0 M END > 1724207 > 1 $$$$ SciTegic03261213292D 17 19 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 Br 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 6 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 M END > 1725113 > 1 $$$$ SciTegic03261213292D 30 33 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2726 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 -3.0459 0.4765 0.0000 N 0 3 -3.7030 0.5383 0.0000 O 0 0 -2.6639 1.0146 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 20 24 2 0 22 25 1 0 25 26 2 0 25 27 1 0 16 28 2 0 28 29 1 0 12 29 1 0 29 30 2 0 10 30 1 0 M CHG 2 25 1 27 -1 M END > 1735029 > 1 $$$$ SciTegic03261213292D 24 27 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.5589 -5.3618 0.0000 C 0 0 1.8171 -6.1453 0.0000 C 0 0 1.2676 -6.7607 0.0000 C 0 0 0.4600 -6.5926 0.0000 C 0 0 0.2017 -5.8091 0.0000 C 0 0 0.7512 -5.1937 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 3 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 2 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 1746454 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 -1.2832 -9.2119 0.0000 C 0 0 -0.8852 -8.6853 0.0000 C 0 0 -1.2061 -7.9248 0.0000 O 0 0 -0.7084 -7.2664 0.0000 C 0 0 -1.0280 -6.5058 0.0000 C 0 0 -0.5292 -5.8487 0.0000 C 0 0 0.2893 -5.9522 0.0000 C 0 0 0.7898 -5.2957 0.0000 O 0 0 1.6086 -5.4004 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 2.7448 -6.2669 0.0000 C 0 0 3.0629 -7.0285 0.0000 C 0 0 3.3172 -7.6376 0.0000 N 0 0 3.2451 -5.6110 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.0639 -5.7162 0.0000 C 0 0 4.7184 -5.8005 0.0000 N 0 0 0.6089 -6.7127 0.0000 C 0 0 0.1101 -7.3698 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 3 0 11 14 2 0 14 15 1 0 15 16 2 0 9 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 14 26 1 0 26 27 3 0 7 28 1 0 28 29 2 0 4 29 1 0 M END > 1747014 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 4.6141 -4.7174 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.2671 -1.8862 0.0000 O 0 0 3.7353 -1.2063 0.0000 C 0 0 4.3932 -1.2590 0.0000 O 0 0 3.3811 -0.4607 0.0000 C 0 0 3.7795 0.2537 0.0000 O 0 0 3.2115 0.8518 0.0000 C 0 0 2.4669 0.4963 0.0000 C 0 0 2.5751 -0.3216 0.0000 C 0 0 3.3596 1.6625 0.0000 N 0 3 2.8569 2.0901 0.0000 O 0 0 3.9812 1.8841 0.0000 O 0 5 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 9 13 2 0 11 14 1 0 14 15 2 0 14 16 1 0 5 17 1 0 17 18 2 0 2 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 2 0 19 27 1 0 M CHG 2 14 1 16 -1 M END > 1747062 > 1 $$$$ SciTegic03261213292D 30 33 0 0 0 0 999 V2000 4.6141 -4.7173 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.2670 -1.8862 0.0000 O 0 0 3.7353 -1.2063 0.0000 C 0 0 4.5575 -1.2735 0.0000 C 0 0 5.0268 -0.5950 0.0000 C 0 0 5.8495 -0.6623 0.0000 C 0 0 6.5073 -0.7161 0.0000 N 0 0 4.6739 0.1507 0.0000 C 0 0 3.8516 0.2179 0.0000 C 0 0 3.3823 -0.4607 0.0000 C 0 0 2.5597 -0.3917 0.0000 N 0 3 2.2784 0.2053 0.0000 O 0 0 2.1834 -0.9337 0.0000 O 0 5 5.1434 0.8296 0.0000 C 0 0 5.5189 1.3723 0.0000 N 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 3 0 9 12 2 0 12 13 1 0 13 14 2 0 7 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 12 18 1 0 18 19 3 0 5 20 1 0 20 21 2 0 2 21 1 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 24 29 1 0 29 30 2 0 22 30 1 0 M CHG 2 15 1 17 -1 M END > 1747676 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 -1.8611 -7.8432 0.0000 C 0 0 -1.2061 -7.9248 0.0000 C 0 0 -0.9496 -8.5329 0.0000 O 0 0 -0.7084 -7.2664 0.0000 C 0 0 -1.0280 -6.5058 0.0000 C 0 0 -0.5292 -5.8487 0.0000 C 0 0 0.2893 -5.9522 0.0000 C 0 0 0.7898 -5.2957 0.0000 O 0 0 1.6086 -5.4004 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 2.7448 -6.2669 0.0000 C 0 0 3.0629 -7.0285 0.0000 C 0 0 3.3172 -7.6376 0.0000 N 0 0 3.2451 -5.6110 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.0639 -5.7162 0.0000 C 0 0 4.7184 -5.8005 0.0000 N 0 0 0.6089 -6.7127 0.0000 C 0 0 0.1101 -7.3698 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 3 0 11 14 2 0 14 15 1 0 15 16 2 0 9 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 14 26 1 0 26 27 3 0 7 28 1 0 28 29 2 0 4 29 1 0 M END > 1747868 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 3.8980 -7.8904 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 2.3328 -7.7094 0.0000 N 0 3 1.6869 -7.5738 0.0000 O 0 0 2.5381 -8.3367 0.0000 O 0 5 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M CHG 2 8 1 10 -1 M END > 1748986 > 1 $$$$ SciTegic03261213292D 17 19 0 0 0 0 999 V2000 -1.6560 -4.4503 0.0000 N 0 0 -1.0830 -4.1228 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 6 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 M END > 1749235 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 4.6141 -4.7174 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.2671 -1.8862 0.0000 O 0 0 3.7353 -1.2063 0.0000 C 0 0 4.5576 -1.2735 0.0000 C 0 0 5.0268 -0.5949 0.0000 C 0 0 4.6740 0.1507 0.0000 C 0 0 3.8517 0.2180 0.0000 C 0 0 3.3824 -0.4606 0.0000 C 0 0 2.5598 -0.3916 0.0000 N 0 3 2.2784 0.2054 0.0000 O 0 0 2.1834 -0.9337 0.0000 O 0 5 5.1435 0.8296 0.0000 C 0 0 5.5190 1.3724 0.0000 N 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 10 16 1 0 16 17 3 0 5 18 1 0 18 19 2 0 2 19 1 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 2 0 20 28 1 0 M CHG 2 13 1 15 -1 M END > 1749715 > 1 $$$$ SciTegic03261213292D 31 35 0 0 0 0 999 V2000 4.7201 -2.0325 0.0000 C 0 0 4.3868 -2.6022 0.0000 C 0 0 4.7952 -3.3191 0.0000 C 0 0 4.3786 -4.0311 0.0000 C 0 0 3.5535 -4.0264 0.0000 C 0 0 3.1382 -4.7397 0.0000 O 0 0 3.5478 -5.4563 0.0000 C 0 0 4.2077 -5.4589 0.0000 O 0 0 3.1324 -6.1696 0.0000 C 0 0 3.5412 -6.8851 0.0000 N 0 0 3.2073 -7.6233 0.0000 C 0 0 2.5601 -7.7529 0.0000 O 0 0 3.8079 -8.1836 0.0000 C 0 0 3.7878 -9.0105 0.0000 C 0 0 4.5077 -9.4351 0.0000 C 0 0 5.2254 -9.0338 0.0000 C 0 0 5.2405 -8.1981 0.0000 C 0 0 4.5255 -7.7823 0.0000 C 0 0 4.3625 -6.9772 0.0000 C 0 0 4.8082 -6.4905 0.0000 O 0 0 3.1452 -3.3095 0.0000 C 0 0 3.5618 -2.5974 0.0000 C 0 0 2.3199 -3.3047 0.0000 N 0 0 1.8515 -3.9586 0.0000 N 0 0 1.0688 -3.7097 0.0000 C 0 0 0.3578 -4.1325 0.0000 C 0 0 -0.3651 -3.7132 0.0000 C 0 0 -0.3670 -2.8909 0.0000 C 0 0 0.3540 -2.4680 0.0000 C 0 0 1.0668 -2.8875 0.0000 C 0 0 1.8484 -2.6350 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 18 19 1 0 10 19 1 0 19 20 2 0 5 21 1 0 21 22 2 0 2 22 1 0 21 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 25 30 1 0 30 31 2 0 23 31 1 0 M END > 1750109 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 0.5351 -4.6868 0.0000 O 0 5 0.7898 -5.2956 0.0000 N 0 3 0.3896 -5.8205 0.0000 O 0 0 1.6085 -5.4003 0.0000 C 0 0 1.9266 -6.1616 0.0000 C 0 0 2.7447 -6.2668 0.0000 C 0 0 3.0629 -7.0285 0.0000 C 0 0 3.3172 -7.6376 0.0000 N 0 0 3.2451 -5.6110 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.0638 -5.7162 0.0000 C 0 0 4.7183 -5.8005 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 3 0 6 9 2 0 9 10 1 0 10 11 2 0 4 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 9 21 1 0 21 22 3 0 M CHG 2 1 -1 2 1 M END > 1750457 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 0.0334 -8.6565 0.0000 C 0 0 0.4315 -8.1301 0.0000 C 0 0 1.0864 -8.2120 0.0000 O 0 0 0.1101 -7.3698 0.0000 C 0 0 -0.7084 -7.2664 0.0000 C 0 0 -1.0280 -6.5058 0.0000 C 0 0 -0.5292 -5.8487 0.0000 C 0 0 0.2893 -5.9522 0.0000 C 0 0 0.7898 -5.2957 0.0000 O 0 0 1.6086 -5.4004 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 2.7448 -6.2669 0.0000 C 0 0 3.0629 -7.0285 0.0000 C 0 0 3.3172 -7.6376 0.0000 N 0 0 3.2451 -5.6110 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.0639 -5.7162 0.0000 C 0 0 4.7184 -5.8005 0.0000 N 0 0 0.6089 -6.7127 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 3 0 12 15 2 0 15 16 1 0 16 17 2 0 10 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 15 27 1 0 27 28 3 0 8 29 2 0 4 29 1 0 M END > 1751231 > 1 $$$$ SciTegic03261213292D 32 35 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.9648 -0.0309 0.0000 O 0 0 -3.9699 0.6290 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.9495 -1.6842 0.0000 O 0 0 -3.9425 -2.3442 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 23 26 1 0 26 27 1 0 27 28 1 0 26 29 2 0 20 29 1 0 16 30 2 0 30 31 1 0 12 31 1 0 31 32 2 0 10 32 1 0 M END > 1752197 > 1 $$$$ SciTegic03261213292D 30 33 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.9495 -1.6842 0.0000 O 0 0 -3.9425 -2.3442 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 24 27 2 0 20 27 1 0 16 28 2 0 28 29 1 0 12 29 1 0 29 30 2 0 10 30 1 0 M END > 1752433 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 10.3161 -4.9635 0.0000 Cl 0 0 9.6695 -4.8309 0.0000 C 0 0 9.4089 -4.0482 0.0000 C 0 0 8.6007 -3.8827 0.0000 C 0 0 8.0532 -4.4997 0.0000 C 0 0 8.3139 -5.2824 0.0000 C 0 0 9.1221 -5.4481 0.0000 C 0 0 7.2442 -4.3357 0.0000 C 0 0 7.0347 -3.7099 0.0000 O 0 0 6.6973 -4.9538 0.0000 C 0 0 5.8884 -4.7898 0.0000 O 0 0 5.3414 -5.4080 0.0000 C 0 0 5.5510 -6.0338 0.0000 O 0 0 4.5325 -5.2439 0.0000 C 0 0 3.9850 -5.8610 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.4636 -4.2956 0.0000 C 0 0 4.2718 -4.4612 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 17 28 1 0 28 29 2 0 14 29 1 0 M END > 1752615 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 -1.1075 -7.7921 0.0000 F 0 0 -0.7084 -7.2664 0.0000 C 0 0 -1.0280 -6.5058 0.0000 C 0 0 -0.5292 -5.8487 0.0000 C 0 0 0.2893 -5.9522 0.0000 C 0 0 0.7898 -5.2957 0.0000 O 0 0 1.6086 -5.4004 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 2.7448 -6.2669 0.0000 C 0 0 3.0629 -7.0285 0.0000 C 0 0 3.3172 -7.6376 0.0000 N 0 0 3.2451 -5.6110 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.0639 -5.7162 0.0000 C 0 0 4.7184 -5.8005 0.0000 N 0 0 0.6089 -6.7127 0.0000 C 0 0 0.1101 -7.3698 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 3 0 9 12 2 0 12 13 1 0 13 14 2 0 7 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 12 24 1 0 24 25 3 0 5 26 1 0 26 27 2 0 2 27 1 0 M END > 1753917 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 2.5381 -8.3367 0.0000 O 0 5 2.3327 -7.7094 0.0000 N 0 3 1.6868 -7.5738 0.0000 O 0 0 2.8840 -7.0951 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M CHG 2 1 -1 2 1 M END > 1754159 > 1 $$$$ SciTegic03261213292D 23 26 0 0 0 0 999 V2000 -1.6595 -4.4534 0.0000 N 0 0 -1.0857 -4.1247 0.0000 C 0 0 -0.3681 -3.7137 0.0000 C 0 0 0.3567 -4.1333 0.0000 C 0 0 1.0686 -3.7090 0.0000 C 0 0 1.8530 -3.9576 0.0000 N 0 0 2.3331 -3.3030 0.0000 N 0 0 1.8453 -2.6430 0.0000 N 0 0 2.1013 -1.8567 0.0000 C 0 0 2.9174 -1.6863 0.0000 C 0 0 3.1705 -0.9011 0.0000 C 0 0 2.6076 -0.2861 0.0000 C 0 0 1.8011 -0.4596 0.0000 C 0 0 1.2477 0.1522 0.0000 C 0 0 0.4412 -0.0213 0.0000 C 0 0 0.1881 -0.8065 0.0000 C 0 0 0.7414 -1.4184 0.0000 C 0 0 1.5480 -1.2449 0.0000 C 0 0 1.0659 -2.8852 0.0000 C 0 0 0.3512 -2.4655 0.0000 C 0 0 -0.3708 -2.8899 0.0000 C 0 0 -1.0910 -2.4836 0.0000 C 0 0 -1.6670 -2.1587 0.0000 N 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 9 18 1 0 13 18 1 0 8 19 1 0 5 19 2 0 19 20 1 0 20 21 2 0 3 21 1 0 21 22 1 0 22 23 3 0 M END > 1754969 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 -1.0954 -7.2631 0.0000 C 0 0 -1.0916 -6.6031 0.0000 O 0 0 -1.8039 -6.1859 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -3.2328 -6.1797 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5637 0.0000 Cl 0 0 3.1553 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 19 20 2 0 12 20 1 0 20 21 1 0 16 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 M END > 1756259 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 -2.3750 -6.5150 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.2320 -6.5178 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 Cl 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 10 14 1 0 14 15 1 0 15 16 2 0 8 16 1 0 16 17 1 0 12 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 M END > 1756327 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 -0.5180 -6.2766 0.0000 O 0 5 -1.0916 -6.6031 0.0000 N 0 3 -1.0954 -7.2631 0.0000 O 0 0 -1.8039 -6.1859 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -3.2328 -6.1797 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5637 0.0000 Cl 0 0 3.1553 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 20 21 2 0 13 21 1 0 21 22 1 0 17 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 M CHG 2 1 -1 2 1 M END > 1756467 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 -2.3750 -6.5150 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 Cl 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 9 13 1 0 13 14 1 0 14 15 2 0 7 15 1 0 15 16 1 0 11 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 M END > 1756603 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 -4.5239 -7.7438 0.0000 C 0 0 -3.9509 -7.4163 0.0000 C 0 0 -3.2382 -7.8318 0.0000 C 0 0 -2.5220 -7.4224 0.0000 C 0 0 -2.5185 -6.5975 0.0000 C 0 0 -1.8027 -6.1864 0.0000 O 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 Cl 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 -3.2312 -6.1819 0.0000 C 0 0 -3.9474 -6.5913 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 13 17 1 0 17 18 1 0 18 19 2 0 11 19 1 0 19 20 1 0 15 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 5 27 1 0 27 28 2 0 2 28 1 0 M END > 1756623 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 -4.5062 -3.7785 0.0000 C 0 0 -3.9367 -4.1120 0.0000 C 0 0 -3.9415 -4.9376 0.0000 O 0 0 -3.2292 -5.3547 0.0000 C 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 Cl 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 20 21 2 0 13 21 1 0 21 22 1 0 17 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 M END > 1756773 > 1 $$$$ SciTegic03261213292D 31 34 0 0 0 0 999 V2000 -1.9513 -7.7524 0.0000 C 0 0 -2.5219 -7.4208 0.0000 O 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -3.9415 -4.9376 0.0000 O 0 0 -3.9377 -4.2776 0.0000 C 0 0 -3.2328 -6.1797 0.0000 C 0 0 -3.9486 -6.5909 0.0000 O 0 0 -3.9505 -7.2508 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5637 0.0000 Cl 0 0 3.1553 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 3 10 1 0 10 11 1 0 11 12 1 0 5 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 18 22 1 0 22 23 1 0 23 24 2 0 16 24 1 0 24 25 1 0 20 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 26 31 1 0 M END > 1757079 > 1 $$$$ SciTegic03261213292D 24 27 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 Cl 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2725 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 14 18 2 0 6 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 1757211 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 7.0796 -4.9180 0.0000 C 0 0 6.7968 -4.3218 0.0000 C 0 0 5.9742 -4.2548 0.0000 C 0 0 5.6205 -3.5090 0.0000 C 0 0 4.7979 -3.4420 0.0000 C 0 0 4.4434 -2.6971 0.0000 C 0 0 3.6210 -2.6317 0.0000 C 0 0 3.1552 -3.3092 0.0000 C 0 0 3.5078 -4.0560 0.0000 C 0 0 4.3302 -4.1215 0.0000 C 0 0 2.3298 -3.3054 0.0000 N 0 0 1.8503 -3.9583 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1324 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.9376 -4.0432 0.0000 Cl 0 0 -0.3683 -2.8910 0.0000 C 0 0 -1.0859 -2.4834 0.0000 N 0 0 -1.0924 -1.6581 0.0000 C 0 0 -1.6663 -1.3322 0.0000 O 0 0 -0.5233 -1.3238 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 17 22 2 0 22 23 1 0 13 23 1 0 23 24 2 0 11 24 1 0 M END > 1757273 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 -1.8022 -6.0210 0.0000 C 0 0 -1.8004 -5.3609 0.0000 C 0 0 -2.3711 -5.0295 0.0000 C 0 0 -2.3728 -5.6894 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2813 0.0000 O 0 0 -1.0821 -4.1244 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3566 -4.1326 0.0000 C 0 0 1.0676 -3.7096 0.0000 C 0 0 1.8504 -3.9584 0.0000 N 0 0 2.3301 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3525 -2.4680 0.0000 C 0 0 -0.3685 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 Cl 0 0 3.1555 -3.3093 0.0000 C 0 0 3.6214 -2.6317 0.0000 C 0 0 4.4439 -2.6971 0.0000 C 0 0 4.7984 -3.4420 0.0000 C 0 0 4.3306 -4.1215 0.0000 C 0 0 3.5082 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 10 14 1 0 14 15 1 0 15 16 2 0 8 16 1 0 16 17 1 0 12 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 M END > 1757475 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 -2.5204 -7.2575 0.0000 C 0 0 -2.5185 -6.5975 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -1.8003 -5.3609 0.0000 N 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 S 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 Cl 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 11 15 1 0 15 16 1 0 16 17 2 0 9 17 1 0 17 18 1 0 13 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 1759161 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 Cl 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4248 0.0000 C 0 0 -2.5338 -0.0165 0.0000 C 0 0 -2.5385 0.8085 0.0000 C 0 0 -1.8265 1.2252 0.0000 C 0 0 -1.1097 0.8168 0.0000 C 0 0 -1.1048 -0.0081 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 6 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 M END > 1759441 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 -3.9377 -4.2776 0.0000 C 0 0 -3.9415 -4.9376 0.0000 O 0 0 -3.2292 -5.3547 0.0000 C 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 Cl 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 19 20 2 0 12 20 1 0 20 21 1 0 16 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 M END > 1759443 > 1 $$$$ SciTegic03261213292D 30 33 0 0 0 0 999 V2000 -3.9505 -7.2508 0.0000 C 0 0 -3.9486 -6.5909 0.0000 O 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -3.9415 -4.9376 0.0000 N 0 3 -3.9377 -4.2776 0.0000 O 0 0 -4.5151 -5.2641 0.0000 O 0 5 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5637 0.0000 Cl 0 0 3.1553 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 17 21 1 0 21 22 1 0 22 23 2 0 15 23 1 0 23 24 1 0 19 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 25 30 1 0 M CHG 2 9 1 11 -1 M END > 1759641 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 -5.2381 -7.4912 0.0000 C 0 0 -4.6684 -7.8245 0.0000 O 0 0 -3.9509 -7.4163 0.0000 C 0 0 -3.2382 -7.8318 0.0000 C 0 0 -2.5220 -7.4224 0.0000 C 0 0 -2.5185 -6.5975 0.0000 C 0 0 -1.8027 -6.1864 0.0000 O 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 Cl 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 -3.2312 -6.1819 0.0000 C 0 0 -3.9474 -6.5913 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 19 20 2 0 12 20 1 0 20 21 1 0 16 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 6 28 1 0 28 29 2 0 3 29 1 0 M END > 1759961 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 -1.2338 -6.5184 0.0000 F 0 0 -1.8039 -6.1859 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -3.2328 -6.1797 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5637 0.0000 Cl 0 0 3.1553 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 13 17 1 0 17 18 1 0 18 19 2 0 11 19 1 0 19 20 1 0 15 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 M END > 1760171 > 1 $$$$ SciTegic03261213292D 30 33 0 0 0 0 999 V2000 -1.2363 -7.5132 0.0000 O 0 5 -1.8098 -7.8397 0.0000 N 0 3 -1.8137 -8.4997 0.0000 O 0 0 -2.5220 -7.4225 0.0000 C 0 0 -3.2383 -7.8318 0.0000 C 0 0 -3.9509 -7.4163 0.0000 C 0 0 -3.9474 -6.5913 0.0000 C 0 0 -3.2312 -6.1819 0.0000 C 0 0 -2.5185 -6.5975 0.0000 C 0 0 -1.8027 -6.1864 0.0000 O 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 Cl 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 17 21 1 0 21 22 1 0 22 23 2 0 15 23 1 0 23 24 1 0 19 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 25 30 1 0 M CHG 2 1 -1 2 1 M END > 1760679 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 -3.8058 -6.5072 0.0000 F 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5637 0.0000 Cl 0 0 3.1553 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 13 17 1 0 17 18 1 0 18 19 2 0 11 19 1 0 19 20 1 0 15 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 M END > 1761301 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 -1.2320 -6.5178 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -2.3750 -6.5150 0.0000 O 0 0 -1.8003 -5.3609 0.0000 N 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 S 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 Cl 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 10 14 1 0 14 15 1 0 15 16 2 0 8 16 1 0 16 17 1 0 12 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 M END > 1761303 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 -5.2363 -6.4975 0.0000 C 0 0 -4.6627 -6.1711 0.0000 C 0 0 -3.9503 -6.5879 0.0000 O 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5637 0.0000 Cl 0 0 3.1553 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 20 21 2 0 13 21 1 0 21 22 1 0 17 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 M END > 1761713 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 -1.8083 -0.5853 0.0000 C 0 0 -1.8048 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.6229 -3.4596 0.0000 C 0 0 5.9119 -4.0530 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 9 13 1 0 13 14 1 0 6 14 2 0 11 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 18 21 1 0 21 22 2 0 15 22 1 0 M END > 1762169 > 1 $$$$ SciTegic03261213292D 24 27 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 Cl 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 C 0 0 -2.7023 -0.2725 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 S 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 14 18 1 0 6 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 1762243 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 -2.5203 -7.2575 0.0000 C 0 0 -2.5185 -6.5975 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 Cl 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 10 14 1 0 14 15 1 0 15 16 2 0 8 16 1 0 16 17 1 0 12 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 M END > 1762641 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 N 0 0 6.0917 -2.8309 0.0000 C 0 0 6.7493 -2.8853 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 N 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 14 21 1 0 21 22 2 0 12 22 1 0 M END > 1766503 > 1 $$$$ SciTegic03261213292D 21 24 0 0 0 0 999 V2000 -0.9402 -4.0446 0.0000 C 0 0 -0.3676 -3.7139 0.0000 C 0 0 0.3568 -4.1342 0.0000 C 0 0 1.0691 -3.7106 0.0000 C 0 0 1.8533 -3.9599 0.0000 N 0 0 2.3227 -3.3047 0.0000 N 0 0 1.8502 -2.6338 0.0000 N 0 0 1.0671 -2.8867 0.0000 C 0 0 0.3529 -2.4664 0.0000 C 0 0 -0.3695 -2.8900 0.0000 C 0 0 -0.9437 -2.5620 0.0000 N 0 0 3.1496 -3.3112 0.0000 C 0 0 3.5701 -2.5914 0.0000 C 0 0 4.3950 -2.6005 0.0000 C 0 0 4.7997 -3.3293 0.0000 C 0 0 4.3793 -4.0392 0.0000 C 0 0 4.7840 -4.7581 0.0000 C 0 0 4.3636 -5.4679 0.0000 C 0 0 3.5386 -5.4588 0.0000 C 0 0 3.1339 -4.7400 0.0000 C 0 0 3.5543 -4.0301 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 6 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 12 21 1 0 16 21 1 0 M END > 1769069 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.8216 -0.1139 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -1.2496 -0.0900 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 18 24 1 0 24 25 1 0 14 26 2 0 26 27 1 0 11 27 1 0 27 28 2 0 9 28 1 0 M END > 1775139 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 N 0 0 6.0917 -2.8309 0.0000 C 0 0 6.7493 -2.8853 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2726 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 22 26 2 0 18 27 2 0 27 28 1 0 14 28 1 0 28 29 2 0 12 29 1 0 M END > 1778453 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 -4.5199 -6.2547 0.0000 C 0 0 -3.9503 -6.5879 0.0000 O 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 19 20 2 0 12 20 1 0 20 21 1 0 16 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 M END > 1781347 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 N 0 0 5.9961 -2.9660 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4248 0.0000 C 0 0 -2.5337 -0.0165 0.0000 C 0 0 -2.5384 0.8085 0.0000 C 0 0 -1.8265 1.2251 0.0000 C 0 0 -1.1097 0.8168 0.0000 C 0 0 -1.1048 -0.0081 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 15 26 2 0 26 27 1 0 12 27 1 0 27 28 2 0 10 28 1 0 M END > 1781625 > 1 $$$$ SciTegic03261213292D 31 35 0 0 0 0 999 V2000 -0.9401 -4.0446 0.0000 C 0 0 -0.3676 -3.7139 0.0000 C 0 0 0.3568 -4.1341 0.0000 C 0 0 1.0691 -3.7105 0.0000 C 0 0 1.8533 -3.9599 0.0000 N 0 0 2.3226 -3.3047 0.0000 N 0 0 1.8501 -2.6338 0.0000 N 0 0 1.0671 -2.8867 0.0000 C 0 0 0.3529 -2.4665 0.0000 C 0 0 -0.3694 -2.8901 0.0000 C 0 0 -1.0885 -2.4816 0.0000 N 0 0 -1.0949 -1.6546 0.0000 C 0 0 -0.5247 -1.3198 0.0000 O 0 0 -1.8139 -1.2461 0.0000 C 0 0 -1.8974 -0.4309 0.0000 O 0 0 -2.7073 -0.2663 0.0000 C 0 0 -3.1141 -0.9859 0.0000 C 0 0 -2.5554 -1.5951 0.0000 C 0 0 -3.0515 0.4840 0.0000 N 0 3 -3.7099 0.5462 0.0000 O 0 0 -2.6688 1.0232 0.0000 O 0 5 3.1495 -3.3113 0.0000 C 0 0 3.5700 -2.5914 0.0000 C 0 0 4.3950 -2.6005 0.0000 C 0 0 4.7996 -3.3294 0.0000 C 0 0 4.3792 -4.0392 0.0000 C 0 0 4.7839 -4.7581 0.0000 C 0 0 4.3635 -5.4679 0.0000 C 0 0 3.5385 -5.4589 0.0000 C 0 0 3.1338 -4.7400 0.0000 C 0 0 3.5542 -4.0302 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 14 18 2 0 16 19 1 0 19 20 2 0 19 21 1 0 6 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 22 31 1 0 26 31 1 0 M CHG 2 19 1 21 -1 M END > 1781841 > 1 $$$$ SciTegic03261213292D 25 28 0 0 0 0 999 V2000 -1.8064 -6.0259 0.0000 C 0 0 -1.8044 -5.3645 0.0000 C 0 0 -1.0873 -4.9528 0.0000 C 0 0 -0.5155 -5.2850 0.0000 O 0 0 -1.0847 -4.1258 0.0000 N 0 0 -0.3676 -3.7139 0.0000 C 0 0 0.3568 -4.1342 0.0000 C 0 0 1.0691 -3.7106 0.0000 C 0 0 1.8533 -3.9599 0.0000 N 0 0 2.3227 -3.3047 0.0000 N 0 0 1.8502 -2.6338 0.0000 N 0 0 1.0671 -2.8867 0.0000 C 0 0 0.3529 -2.4664 0.0000 C 0 0 -0.3695 -2.8900 0.0000 C 0 0 -0.9437 -2.5620 0.0000 C 0 0 3.1496 -3.3112 0.0000 C 0 0 3.5701 -2.5914 0.0000 C 0 0 4.3950 -2.6005 0.0000 C 0 0 4.7997 -3.3293 0.0000 C 0 0 4.3793 -4.0392 0.0000 C 0 0 4.7840 -4.7581 0.0000 C 0 0 4.3636 -5.4679 0.0000 C 0 0 3.5386 -5.4588 0.0000 C 0 0 3.1339 -4.7400 0.0000 C 0 0 3.5543 -4.0301 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 8 12 1 0 12 13 1 0 13 14 2 0 6 14 1 0 14 15 1 0 10 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 16 25 1 0 20 25 1 0 M END > 1782267 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 -3.8058 -6.5072 0.0000 C 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 13 17 1 0 17 18 1 0 18 19 2 0 11 19 1 0 19 20 1 0 15 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 M END > 1783073 > 1 $$$$ SciTegic03261213292D 25 28 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 6 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 M END > 1784387 > 1 $$$$ SciTegic03261213292D 29 33 0 0 0 0 999 V2000 5.9013 -4.1050 0.0000 C 0 0 5.6187 -3.5090 0.0000 C 0 0 4.7964 -3.4419 0.0000 C 0 0 4.4419 -2.6974 0.0000 C 0 0 3.6200 -2.6320 0.0000 C 0 0 3.1543 -3.3092 0.0000 C 0 0 3.5068 -4.0558 0.0000 C 0 0 4.3289 -4.1211 0.0000 C 0 0 2.3293 -3.3054 0.0000 N 0 0 1.8498 -3.9581 0.0000 N 0 0 1.0675 -3.7094 0.0000 C 0 0 0.3569 -4.1321 0.0000 C 0 0 -0.3658 -3.7129 0.0000 C 0 0 -0.3678 -2.8911 0.0000 C 0 0 -1.0852 -2.4837 0.0000 N 0 0 -1.0916 -1.6586 0.0000 C 0 0 -0.5229 -1.3246 0.0000 O 0 0 -1.8090 -1.2513 0.0000 C 0 0 -1.8120 -0.4288 0.0000 C 0 0 -2.5352 -0.0108 0.0000 C 0 0 -3.2452 -0.4345 0.0000 C 0 0 -4.0279 -0.1871 0.0000 O 0 0 -4.5063 -0.8604 0.0000 C 0 0 -4.0226 -1.5100 0.0000 O 0 0 -3.2418 -1.2563 0.0000 C 0 0 -2.5286 -1.6745 0.0000 C 0 0 0.3528 -2.4685 0.0000 C 0 0 1.0655 -2.8876 0.0000 C 0 0 1.8466 -2.6351 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 21 25 1 0 25 26 2 0 18 26 1 0 14 27 2 0 27 28 1 0 11 28 1 0 28 29 2 0 9 29 1 0 M END > 1784519 > 1 $$$$ SciTegic03261213292D 28 32 0 0 0 0 999 V2000 5.4540 -3.4942 0.0000 F 0 0 4.7964 -3.4419 0.0000 C 0 0 4.4419 -2.6974 0.0000 C 0 0 3.6200 -2.6320 0.0000 C 0 0 3.1544 -3.3092 0.0000 C 0 0 3.5068 -4.0558 0.0000 C 0 0 4.3289 -4.1211 0.0000 C 0 0 2.3293 -3.3054 0.0000 N 0 0 1.8498 -3.9581 0.0000 N 0 0 1.0675 -3.7094 0.0000 C 0 0 0.3569 -4.1322 0.0000 C 0 0 -0.3658 -3.7129 0.0000 C 0 0 -0.3678 -2.8911 0.0000 C 0 0 -1.0852 -2.4837 0.0000 N 0 0 -1.0916 -1.6586 0.0000 C 0 0 -0.5229 -1.3245 0.0000 O 0 0 -1.8091 -1.2513 0.0000 C 0 0 -1.8120 -0.4288 0.0000 C 0 0 -2.5353 -0.0107 0.0000 C 0 0 -3.2452 -0.4345 0.0000 C 0 0 -4.0279 -0.1870 0.0000 O 0 0 -4.5064 -0.8604 0.0000 C 0 0 -4.0227 -1.5100 0.0000 O 0 0 -3.2419 -1.2563 0.0000 C 0 0 -2.5287 -1.6745 0.0000 C 0 0 0.3528 -2.4684 0.0000 C 0 0 1.0655 -2.8876 0.0000 C 0 0 1.8466 -2.6351 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 20 24 1 0 24 25 2 0 17 25 1 0 13 26 2 0 26 27 1 0 10 27 1 0 27 28 2 0 8 28 1 0 M END > 1785303 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 -3.0819 -3.7882 0.0000 C 0 0 -2.5112 -4.1199 0.0000 O 0 0 -2.5130 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.0916 -6.6031 0.0000 O 0 0 -1.0954 -7.2631 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 Cl 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 3 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 21 22 2 0 14 22 1 0 22 23 1 0 18 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 M END > 1785441 > 1 $$$$ SciTegic03261213292D 31 35 0 0 0 0 999 V2000 5.9942 -2.9616 0.0000 C 0 0 5.6208 -3.5056 0.0000 O 0 0 4.7979 -3.4420 0.0000 C 0 0 4.4434 -2.6971 0.0000 C 0 0 3.6210 -2.6317 0.0000 C 0 0 3.1552 -3.3092 0.0000 C 0 0 3.5078 -4.0560 0.0000 C 0 0 4.3302 -4.1215 0.0000 C 0 0 4.6138 -4.7172 0.0000 Cl 0 0 2.3298 -3.3054 0.0000 N 0 0 1.8503 -3.9583 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1324 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.9376 -4.0432 0.0000 C 0 0 -0.3683 -2.8910 0.0000 C 0 0 -1.0859 -2.4834 0.0000 N 0 0 -1.0924 -1.6581 0.0000 C 0 0 -0.5233 -1.3238 0.0000 O 0 0 -1.8101 -1.2506 0.0000 C 0 0 -1.8130 -0.4277 0.0000 C 0 0 -2.5366 -0.0094 0.0000 C 0 0 -3.2467 -0.4334 0.0000 C 0 0 -4.0298 -0.1858 0.0000 O 0 0 -4.5085 -0.8594 0.0000 C 0 0 -4.0245 -1.5093 0.0000 O 0 0 -3.2435 -1.2556 0.0000 C 0 0 -2.5299 -1.6738 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 6 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 23 27 1 0 27 28 2 0 20 28 1 0 16 29 2 0 29 30 1 0 12 30 1 0 30 31 2 0 10 31 1 0 M END > 1786211 > 1 $$$$ SciTegic03261213292D 30 34 0 0 0 0 999 V2000 3.0881 -7.7143 0.0000 N 0 0 2.8810 -7.0877 0.0000 C 0 0 2.6219 -6.3040 0.0000 C 0 0 1.8140 -6.1366 0.0000 C 0 0 1.5550 -5.3532 0.0000 C 0 0 0.7464 -5.1874 0.0000 O 0 0 0.1980 -5.8044 0.0000 C 0 0 0.4620 -6.5936 0.0000 C 0 0 -0.0874 -7.2070 0.0000 C 0 0 -0.9008 -7.0313 0.0000 C 0 0 -1.1572 -6.2489 0.0000 C 0 0 -1.9630 -6.0800 0.0000 C 0 0 -2.2195 -5.2975 0.0000 C 0 0 -1.6702 -4.6841 0.0000 C 0 0 -0.8642 -4.8531 0.0000 N 0 0 -0.6078 -5.6355 0.0000 C 0 0 2.1039 -4.7374 0.0000 C 0 0 2.9118 -4.9048 0.0000 C 0 0 3.1707 -5.6881 0.0000 C 0 0 3.9790 -5.8556 0.0000 C 0 0 4.6253 -5.9894 0.0000 N 0 0 1.8449 -3.9537 0.0000 N 0 0 2.3304 -3.2939 0.0000 N 0 0 1.8498 -2.6416 0.0000 N 0 0 1.0674 -2.8914 0.0000 C 0 0 0.3558 -2.4696 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3674 -3.7123 0.0000 C 0 0 0.3541 -4.1341 0.0000 C 0 0 1.0665 -3.7136 0.0000 C 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 7 16 1 0 11 16 1 0 5 17 2 0 17 18 1 0 18 19 2 0 3 19 1 0 19 20 1 0 20 21 3 0 17 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 22 30 1 0 25 30 1 0 M END > 1795181 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 -1.5055 -5.0066 0.0000 C 0 0 -0.8506 -5.0884 0.0000 O 0 0 -0.5292 -5.8487 0.0000 C 0 0 -1.0280 -6.5058 0.0000 C 0 0 -0.7084 -7.2664 0.0000 C 0 0 0.1101 -7.3698 0.0000 C 0 0 0.6089 -6.7127 0.0000 C 0 0 0.2893 -5.9522 0.0000 C 0 0 0.7898 -5.2957 0.0000 O 0 0 1.6086 -5.4004 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 2.7448 -6.2669 0.0000 C 0 0 3.0629 -7.0285 0.0000 C 0 0 3.3172 -7.6376 0.0000 N 0 0 3.2451 -5.6110 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.0639 -5.7162 0.0000 C 0 0 4.7184 -5.8005 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 3 0 12 15 2 0 15 16 1 0 16 17 2 0 10 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 15 27 1 0 27 28 3 0 M END > 1796107 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 3.3172 -7.6376 0.0000 N 0 0 3.0629 -7.0285 0.0000 C 0 0 2.7448 -6.2669 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 0.7898 -5.2957 0.0000 O 0 0 0.2893 -5.9522 0.0000 C 0 0 -0.5292 -5.8487 0.0000 C 0 0 -1.0280 -6.5058 0.0000 C 0 0 -0.7084 -7.2664 0.0000 C 0 0 0.1101 -7.3698 0.0000 C 0 0 0.6089 -6.7127 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 4.0639 -5.7162 0.0000 C 0 0 4.7184 -5.8005 0.0000 N 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 5 13 2 0 13 14 1 0 14 15 2 0 3 15 1 0 15 16 1 0 16 17 3 0 13 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 1796641 > 1 $$$$ SciTegic03261213292D 30 34 0 0 0 0 999 V2000 5.4563 -3.4939 0.0000 C 0 0 4.7983 -3.4416 0.0000 C 0 0 4.4436 -2.6967 0.0000 C 0 0 3.6212 -2.6315 0.0000 C 0 0 3.1554 -3.3091 0.0000 C 0 0 3.5082 -4.0560 0.0000 C 0 0 4.3306 -4.1213 0.0000 C 0 0 2.3300 -3.3053 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7134 0.0000 C 0 0 -0.9380 -4.0434 0.0000 C 0 0 -0.3681 -2.8904 0.0000 C 0 0 -1.0855 -2.4818 0.0000 N 0 0 -1.0907 -1.6564 0.0000 C 0 0 -0.5212 -1.3230 0.0000 O 0 0 -1.8079 -1.2478 0.0000 C 0 0 -1.8145 -0.4244 0.0000 C 0 0 -2.5409 -0.0184 0.0000 C 0 0 -3.2506 -0.4359 0.0000 C 0 0 -3.9668 -0.0298 0.0000 O 0 0 -4.6766 -0.4473 0.0000 C 0 0 -4.6701 -1.2706 0.0000 C 0 0 -3.9537 -1.6767 0.0000 O 0 0 -3.2440 -1.2592 0.0000 C 0 0 -2.5277 -1.6653 0.0000 C 0 0 0.3524 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6347 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 21 26 1 0 26 27 2 0 18 27 1 0 14 28 2 0 28 29 1 0 10 29 1 0 29 30 2 0 8 30 1 0 M END > 1800465 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2726 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 2 0 15 24 2 0 24 25 1 0 11 25 1 0 25 26 2 0 9 26 1 0 M END > 1800623 > 1 $$$$ SciTegic03261213292D 32 36 0 0 0 0 999 V2000 6.6328 -4.3080 0.0000 C 0 0 5.9749 -4.2544 0.0000 C 0 0 5.6211 -3.5086 0.0000 O 0 0 4.7983 -3.4416 0.0000 C 0 0 4.4436 -2.6967 0.0000 C 0 0 3.6212 -2.6315 0.0000 C 0 0 3.1554 -3.3091 0.0000 C 0 0 3.5082 -4.0560 0.0000 C 0 0 4.3306 -4.1213 0.0000 C 0 0 2.3300 -3.3053 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7134 0.0000 C 0 0 -0.9380 -4.0434 0.0000 C 0 0 -0.3681 -2.8904 0.0000 C 0 0 -1.0855 -2.4818 0.0000 N 0 0 -1.0907 -1.6564 0.0000 C 0 0 -0.5212 -1.3230 0.0000 O 0 0 -1.8079 -1.2478 0.0000 C 0 0 -1.8145 -0.4244 0.0000 C 0 0 -2.5409 -0.0184 0.0000 C 0 0 -3.2506 -0.4359 0.0000 C 0 0 -3.9668 -0.0298 0.0000 O 0 0 -4.6766 -0.4473 0.0000 C 0 0 -4.6701 -1.2706 0.0000 C 0 0 -3.9537 -1.6767 0.0000 O 0 0 -3.2440 -1.2592 0.0000 C 0 0 -2.5277 -1.6653 0.0000 C 0 0 0.3524 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6347 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 23 28 1 0 28 29 2 0 20 29 1 0 16 30 2 0 30 31 1 0 12 31 1 0 31 32 2 0 10 32 1 0 M END > 1800625 > 1 $$$$ SciTegic03261213292D 30 33 0 0 0 0 999 V2000 5.9947 -2.9615 0.0000 C 0 0 5.6211 -3.5057 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 Cl 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2469 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -1.2496 -0.0901 0.0000 F 0 0 -3.9655 -0.0324 0.0000 C 0 0 -4.5401 0.2923 0.0000 N 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 6 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 22 26 1 0 26 27 3 0 15 28 2 0 28 29 1 0 12 29 1 0 29 30 2 0 10 30 1 0 M END > 1809878 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 -4.5258 -0.3528 0.0000 O 0 5 -3.9558 -0.0200 0.0000 N 0 3 -3.9593 0.6400 0.0000 O 0 0 -3.2391 -0.4296 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 F 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.2410 -0.0865 0.0000 Cl 0 0 -2.5274 -0.0124 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 11 19 2 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 7 27 1 0 27 28 1 0 27 29 2 0 4 29 1 0 M CHG 2 1 -1 2 1 M END > 1809880 > 1 $$$$ SciTegic03261213292D 31 34 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6578 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2469 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8181 -0.4254 0.0000 C 0 0 -1.2496 -0.0901 0.0000 F 0 0 -3.9656 -0.0324 0.0000 C 0 0 -4.5402 0.2923 0.0000 N 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 25 26 1 0 23 27 1 0 27 28 3 0 16 29 2 0 29 30 1 0 12 30 1 0 30 31 2 0 10 31 1 0 M END > 1809882 > 1 $$$$ SciTegic03261213292D 26 28 0 0 0 0 999 V2000 5.9946 -2.9615 0.0000 C 0 0 5.6211 -3.5057 0.0000 O 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7173 0.0000 Cl 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9378 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 C 0 0 -2.3908 -0.0991 0.0000 C 0 0 -1.2478 -0.0906 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 6 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 16 24 2 0 24 25 1 0 12 25 1 0 25 26 2 0 10 26 1 0 M END > 1810512 > 1 $$$$ SciTegic03261213292D 33 37 0 0 0 0 999 V2000 -4.5194 -1.3481 0.0000 O 0 5 -3.9451 -1.6733 0.0000 N 0 3 -3.9399 -2.3333 0.0000 O 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4202 0.0000 C 0 0 -1.0982 -0.0029 0.0000 N 0 0 -0.3803 -0.4094 0.0000 C 0 0 0.3307 0.0088 0.0000 C 0 0 0.3240 0.8337 0.0000 O 0 0 -0.3939 1.2405 0.0000 C 0 0 -1.1049 0.8221 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5167 -1.6623 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 7 14 1 0 14 15 2 0 4 15 1 0 14 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 22 26 1 0 26 27 1 0 19 27 2 0 24 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 28 33 1 0 M CHG 2 1 -1 2 1 M END > 1831278 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.8079 -1.5987 0.0000 F 0 0 -2.5211 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 20 26 1 0 16 27 2 0 27 28 1 0 12 28 1 0 28 29 2 0 10 29 1 0 M END > 1831366 > 1 $$$$ SciTegic03261213292D 32 36 0 0 0 0 999 V2000 -3.1043 1.1403 0.0000 O 0 5 -2.5312 0.8131 0.0000 N 0 3 -1.9613 1.1459 0.0000 O 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4202 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5167 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.9567 -0.0215 0.0000 N 0 0 -4.6983 -0.3668 0.0000 C 0 0 -5.2533 0.2436 0.0000 C 0 0 -4.8444 0.9601 0.0000 C 0 0 -4.0366 0.7925 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 10 14 1 0 6 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 2 0 21 25 1 0 25 26 1 0 18 26 2 0 23 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 27 32 1 0 M CHG 2 1 -1 2 1 M END > 1831888 > 1 $$$$ SciTegic03261213292D 30 33 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9746 -4.2549 0.0000 C 0 0 5.6208 -3.5091 0.0000 O 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 -3.9635 -0.0305 0.0000 C 0 0 -3.9711 0.7944 0.0000 C 0 0 -3.2605 1.2134 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -1.9738 1.1428 0.0000 Cl 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 26 27 1 0 15 28 2 0 28 29 1 0 12 29 1 0 29 30 2 0 10 30 1 0 M END > 1831890 > 1 $$$$ SciTegic03261213292D 30 33 0 0 0 0 999 V2000 -1.2457 0.9084 0.0000 O 0 5 -1.8200 1.2336 0.0000 N 0 3 -1.8253 1.8936 0.0000 O 0 0 -2.5313 0.8147 0.0000 C 0 0 -3.2485 1.2225 0.0000 C 0 0 -3.9602 0.8053 0.0000 C 0 0 -3.9547 -0.0196 0.0000 C 0 0 -3.2376 -0.4274 0.0000 C 0 0 -2.5258 -0.0103 0.0000 C 0 0 -1.8091 -0.4198 0.0000 O 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 F 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 18 22 1 0 22 23 1 0 15 23 2 0 20 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 24 30 1 0 M CHG 2 1 -1 2 1 M END > 1831892 > 1 $$$$ SciTegic03261213292D 31 35 0 0 0 0 999 V2000 -1.2401 -0.0865 0.0000 F 0 0 -1.8095 -0.4203 0.0000 C 0 0 -2.5267 -0.0125 0.0000 C 0 0 -3.2384 -0.4298 0.0000 C 0 0 -3.2329 -1.2548 0.0000 C 0 0 -2.5158 -1.6625 0.0000 C 0 0 -1.8040 -1.2453 0.0000 C 0 0 -1.0872 -1.6547 0.0000 C 0 0 -0.5173 -1.3219 0.0000 O 0 0 -1.0828 -2.4802 0.0000 N 0 0 -0.3661 -2.8897 0.0000 C 0 0 -0.3662 -3.7121 0.0000 C 0 0 0.3557 -4.1332 0.0000 C 0 0 1.0678 -3.7122 0.0000 C 0 0 1.8499 -3.9630 0.0000 N 0 0 2.3200 -3.2921 0.0000 N 0 0 1.8501 -2.6393 0.0000 N 0 0 1.0678 -2.8899 0.0000 C 0 0 0.3559 -2.4687 0.0000 C 0 0 3.1453 -3.2847 0.0000 C 0 0 3.5528 -2.5592 0.0000 C 0 0 4.3762 -2.5542 0.0000 C 0 0 4.7923 -3.2749 0.0000 C 0 0 4.3848 -3.9903 0.0000 C 0 0 4.8009 -4.7008 0.0000 C 0 0 4.3933 -5.4164 0.0000 C 0 0 3.5700 -5.4213 0.0000 C 0 0 3.1539 -4.7107 0.0000 C 0 0 3.5614 -3.9952 0.0000 C 0 0 -3.9560 -0.0218 0.0000 C 0 0 -4.5298 0.3044 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 11 19 2 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 20 29 1 0 24 29 1 0 4 30 1 0 30 31 3 0 M END > 1831894 > 1 $$$$ SciTegic03261213292D 31 34 0 0 0 0 999 V2000 6.7463 -2.8760 0.0000 C 0 0 6.0883 -2.8251 0.0000 C 0 0 5.6212 -3.5057 0.0000 N 0 0 5.9789 -4.2497 0.0000 C 0 0 6.6369 -4.2999 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.3374 -2.0359 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 N 0 0 -2.5211 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 6 12 1 0 9 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 19 29 2 0 29 30 1 0 15 30 1 0 30 31 2 0 13 31 1 0 M END > 1831912 > 1 $$$$ SciTegic03261213292D 30 33 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 N 0 0 6.0916 -2.8309 0.0000 C 0 0 6.7493 -2.8853 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 N 0 0 -2.5211 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 18 28 2 0 28 29 1 0 14 29 1 0 29 30 2 0 12 30 1 0 M END > 1833452 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 M END > 1879805 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 6.8466 -5.8648 0.0000 C 0 0 6.4093 -6.3590 0.0000 O 0 0 5.6004 -6.1949 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 4.2447 -6.6463 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 6 20 1 0 20 21 2 0 3 21 1 0 M END > 1879807 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 6.6189 -6.9848 0.0000 C 0 0 6.4093 -6.3590 0.0000 C 0 0 6.8466 -5.8648 0.0000 O 0 0 5.6004 -6.1949 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 4.2447 -6.6463 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 7 21 1 0 21 22 2 0 4 22 1 0 M END > 1967370 > 1 $$$$ SciTegic03261213292D 14 15 0 0 0 0 999 V2000 2.0551 -4.5892 0.0000 O 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 -1.0842 -4.1193 0.0000 C 0 0 -1.6533 -3.7858 0.0000 F 0 0 -1.0885 -4.7790 0.0000 F 0 0 -1.6575 -4.4453 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 8 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 M END > 1971769 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 8.2025 -5.4106 0.0000 C 0 0 7.7653 -5.9049 0.0000 C 0 0 6.9563 -5.7408 0.0000 O 0 0 6.4093 -6.3590 0.0000 C 0 0 6.6189 -6.9848 0.0000 O 0 0 5.6004 -6.1949 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 4.2447 -6.6463 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 9 23 1 0 23 24 2 0 6 24 1 0 M END > 1974447 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 4.8746 -8.0909 0.0000 O 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 1976277 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 7.3150 -7.2784 0.0000 O 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 5 21 1 0 21 22 2 0 2 22 1 0 M END > 1976291 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 5.7767 -4.9278 0.0000 C 0 0 5.3374 -5.4202 0.0000 O 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 1989679 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2469 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -1.1079 -0.0046 0.0000 O 0 0 -1.1150 0.6554 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 23 24 1 0 24 25 1 0 14 26 2 0 26 27 1 0 11 27 1 0 27 28 2 0 9 28 1 0 M END > 1990543 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 -1.1043 0.6586 0.0000 C 0 0 -1.0990 -0.0014 0.0000 O 0 0 -1.8103 -0.4203 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 F 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 2 0 17 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 21 27 1 0 M END > 1991577 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8232 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2273 -2.9121 0.0000 C 0 0 -3.9444 -2.5043 0.0000 C 0 0 -3.9498 -1.6794 0.0000 C 0 0 -3.2381 -1.2622 0.0000 C 0 0 -2.5210 -1.6699 0.0000 C 0 0 -3.2435 -0.4368 0.0000 C 0 0 -3.8171 -0.1102 0.0000 F 0 0 -2.6741 -0.1032 0.0000 F 0 0 -3.2476 0.2232 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 18 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 M END > 1995520 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 5.5418 -6.0510 0.0000 C 0 0 5.3367 -5.4236 0.0000 O 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 3.2583 -3.6731 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.7118 -3.9772 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 3 9 1 0 9 10 1 0 6 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 1995530 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 -5.2363 -6.4975 0.0000 C 0 0 -4.6626 -6.1710 0.0000 O 0 0 -3.9502 -6.5879 0.0000 C 0 0 -3.9542 -7.2479 0.0000 O 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8038 -6.1858 0.0000 C 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -2.5129 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 15 20 1 0 20 21 1 0 8 22 1 0 22 23 2 0 5 23 1 0 M END > 1995656 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2605 1.2135 0.0000 C 0 0 -3.9712 0.7944 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 15 27 2 0 27 28 1 0 12 28 1 0 28 29 2 0 10 29 1 0 M END > 1996620 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 F 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2605 1.2135 0.0000 C 0 0 -3.9712 0.7944 0.0000 C 0 0 -4.5458 1.1192 0.0000 Br 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 19 25 1 0 13 26 2 0 26 27 1 0 10 27 1 0 27 28 2 0 8 28 1 0 M END > 1996815 > 1 $$$$ SciTegic03261213292D 27 30 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 Cl 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2605 1.2135 0.0000 C 0 0 -3.9712 0.7944 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 13 25 2 0 25 26 1 0 10 26 1 0 26 27 2 0 8 27 1 0 M END > 1996831 > 1 $$$$ SciTegic03261213292D 29 32 0 0 0 0 999 V2000 -5.2474 0.8774 0.0000 C 0 0 -4.6785 1.2119 0.0000 O 0 0 -3.9602 0.8053 0.0000 C 0 0 -3.2484 1.2225 0.0000 C 0 0 -2.5313 0.8147 0.0000 C 0 0 -2.5257 -0.0103 0.0000 C 0 0 -1.8090 -0.4198 0.0000 O 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.0881 -1.6548 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 Cl 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 -3.2376 -0.4274 0.0000 C 0 0 -3.9547 -0.0196 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 2 0 17 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 21 27 1 0 6 28 1 0 28 29 2 0 3 29 1 0 M END > 1996837 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 F 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2605 1.2135 0.0000 C 0 0 -3.9712 0.7944 0.0000 C 0 0 -4.5458 1.1192 0.0000 Cl 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 19 25 1 0 13 26 2 0 26 27 1 0 10 27 1 0 27 28 2 0 8 28 1 0 M END > 1996919 > 1 $$$$ SciTegic03261213292D 31 34 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4248 0.0000 O 0 0 -2.5347 -0.0173 0.0000 C 0 0 -2.5423 0.8077 0.0000 C 0 0 -3.2606 1.2135 0.0000 C 0 0 -3.9712 0.7945 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4363 0.0000 C 0 0 -4.6907 1.1991 0.0000 N 0 3 -5.2588 0.8631 0.0000 O 0 0 -4.6979 1.8591 0.0000 O 0 5 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4562 -3.4943 0.0000 Cl 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 19 22 1 0 22 23 2 0 22 24 1 0 6 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 25 31 1 0 M CHG 2 22 1 24 -1 M END > 1997087 > 1 $$$$ SciTegic03261213292D 27 31 0 0 1 0 999 V2000 3.3513 -4.4120 0.0000 O 0 0 2.9123 -4.9047 0.0000 C 0 0 3.1717 -5.6882 0.0000 C 0 0 3.9799 -5.8558 0.0000 N 0 0 4.2450 -6.6368 0.0000 C 0 0 3.7010 -7.2569 0.0000 C 0 0 3.9661 -8.0381 0.0000 C 0 0 4.7752 -8.1991 0.0000 C 0 0 5.3192 -7.5790 0.0000 C 0 0 5.0541 -6.7979 0.0000 C 0 0 5.5981 -6.1778 0.0000 S 0 0 5.3310 -5.4067 0.0000 C 0 0 5.8770 -4.7767 0.0000 C 0 0 5.6119 -3.9955 0.0000 C 0 0 4.8027 -3.8345 0.0000 C 0 0 4.2587 -4.4546 0.0000 C 0 0 4.5219 -5.2456 0.0000 C 0 0 2.1041 -4.7371 0.0000 C 0 0 1.8448 -3.9536 0.0000 N 0 0 2.3302 -3.2939 0.0000 N 0 0 1.8497 -2.6416 0.0000 N 0 0 1.0673 -2.8915 0.0000 C 0 0 0.3559 -2.4696 0.0000 C 0 0 -0.3664 -2.8900 0.0000 C 0 0 -0.3672 -3.7122 0.0000 C 0 0 0.3542 -4.1340 0.0000 C 0 0 1.0664 -3.7137 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 4 17 1 0 12 17 1 0 2 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 M END > 1997309 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 3.5549 -2.2735 0.0000 C 0 0 3.7595 -2.9010 0.0000 C 0 0 3.2083 -3.5153 0.0000 O 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 4.1850 -6.4948 0.0000 Br 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 4 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 1997341 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4248 0.0000 O 0 0 -2.5347 -0.0173 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2606 1.2135 0.0000 C 0 0 -3.9712 0.7945 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -4.5321 -0.3657 0.0000 C 0 0 -3.2454 -0.4363 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 19 25 1 0 13 26 2 0 26 27 1 0 10 27 1 0 27 28 2 0 8 28 1 0 M END > 1997347 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 1.9433 -11.1300 0.0000 O 0 5 1.7403 -10.5019 0.0000 N 0 3 1.0948 -10.3641 0.0000 O 0 0 2.2936 -9.8894 0.0000 C 0 0 3.1006 -10.0607 0.0000 C 0 0 3.6524 -9.4474 0.0000 C 0 0 3.3972 -8.6629 0.0000 C 0 0 3.9480 -8.0481 0.0000 O 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 2.5901 -8.4917 0.0000 C 0 0 2.0384 -9.1050 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 12 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 7 27 1 0 27 28 2 0 4 28 1 0 M CHG 2 1 -1 2 1 M END > 1997668 > 1 $$$$ SciTegic03261213292D 31 34 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6208 -3.5091 0.0000 C 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 -3.9635 -0.0305 0.0000 C 0 0 -3.9711 0.7944 0.0000 C 0 0 -3.2605 1.2134 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -1.8322 1.2284 0.0000 N 0 3 -1.8392 1.8883 0.0000 O 0 0 -1.2570 0.9047 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 14 29 2 0 29 30 1 0 11 30 1 0 30 31 2 0 9 31 1 0 M CHG 2 26 1 28 -1 M END > 1997698 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 8.6717 -6.8195 0.0000 O 0 5 8.0254 -6.6858 0.0000 N 0 3 7.5866 -7.1789 0.0000 O 0 0 7.7661 -5.9022 0.0000 C 0 0 8.3137 -5.2851 0.0000 C 0 0 8.0530 -4.5024 0.0000 C 0 0 7.2448 -4.3368 0.0000 C 0 0 6.6972 -4.9538 0.0000 C 0 0 5.8884 -4.7898 0.0000 N 0 0 5.3413 -5.4080 0.0000 C 0 0 5.5510 -6.0338 0.0000 O 0 0 4.5325 -5.2439 0.0000 C 0 0 3.9849 -5.8610 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.4636 -4.2956 0.0000 C 0 0 4.2718 -4.4613 0.0000 C 0 0 6.9581 -5.7366 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 15 26 1 0 26 27 2 0 12 27 1 0 8 28 2 0 4 28 1 0 M CHG 2 1 -1 2 1 M END > 1998501 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 2.0556 -4.5897 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4689 0.0000 C 0 0 -0.3672 -2.8898 0.0000 C 0 0 -1.0854 -2.4831 0.0000 N 0 0 -1.7969 -2.9015 0.0000 C 0 0 -1.7914 -3.5615 0.0000 O 0 0 -2.5152 -2.4950 0.0000 N 0 0 -3.2267 -2.9134 0.0000 C 0 0 -3.9450 -2.5069 0.0000 C 0 0 -4.6859 -2.8533 0.0000 O 0 0 -5.2419 -2.2439 0.0000 C 0 0 -4.8341 -1.5268 0.0000 C 0 0 -4.0261 -1.6930 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1331 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 13 17 2 0 7 18 2 0 18 19 1 0 19 20 2 0 2 20 1 0 5 20 1 0 M END > 1999350 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 3.6491 -3.0241 0.0000 C 0 0 3.2083 -3.5153 0.0000 O 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2350 -6.6525 0.0000 C 0 0 3.7942 -7.1437 0.0000 C 0 0 4.8807 -6.7888 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 6 21 1 0 21 22 1 0 21 23 1 0 M END > 2001385 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 3.5549 -2.2735 0.0000 C 0 0 3.7595 -2.9010 0.0000 C 0 0 3.2083 -3.5153 0.0000 O 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 4.1850 -6.4948 0.0000 Cl 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 4 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 2001484 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 3.7942 -7.1437 0.0000 C 0 0 4.2350 -6.6525 0.0000 O 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 3.2083 -3.5153 0.0000 O 0 0 3.6491 -3.0241 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 5.1751 -5.3881 0.0000 Cl 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 2 0 3 10 1 0 10 11 1 0 5 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 2001594 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 3.3538 -4.4193 0.0000 O 0 0 2.9152 -4.9120 0.0000 C 0 0 2.1073 -4.7447 0.0000 C 0 0 1.8481 -3.9629 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8902 0.0000 C 0 0 0.3551 -2.4691 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7118 0.0000 C 0 0 0.3547 -4.1329 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1747 -5.6952 0.0000 N 0 0 3.9826 -5.8625 0.0000 C 0 0 4.2422 -6.6456 0.0000 C 0 0 5.0501 -6.8130 0.0000 N 0 0 5.3792 -7.5614 0.0000 C 0 0 6.1986 -7.4692 0.0000 C 0 0 6.3642 -6.6614 0.0000 C 0 0 5.6472 -6.2543 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 16 20 1 0 M END > 2004578 > 1 $$$$ SciTegic03261213292D 28 32 0 0 0 0 999 V2000 2.9160 -4.9126 0.0000 C 0 0 2.1077 -4.7453 0.0000 O 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1757 -5.6961 0.0000 C 0 0 2.6259 -6.3113 0.0000 C 0 0 2.8839 -7.0949 0.0000 C 0 0 3.6915 -7.2634 0.0000 C 0 0 4.2412 -6.6482 0.0000 C 0 0 3.9832 -5.8646 0.0000 C 0 0 4.5344 -5.2502 0.0000 C 0 0 5.3422 -5.4199 0.0000 O 0 0 5.8934 -4.8056 0.0000 N 0 0 5.7125 -4.0067 0.0000 N 0 0 6.4139 -3.6012 0.0000 N 0 0 7.0308 -4.1432 0.0000 C 0 0 7.8518 -4.0412 0.0000 C 0 0 8.3456 -4.7154 0.0000 C 0 0 8.0174 -5.4693 0.0000 C 0 0 7.1874 -5.5672 0.0000 C 0 0 6.7027 -4.8970 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 1 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 M END > 2006144 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 3.5549 -2.2735 0.0000 C 0 0 3.7595 -2.9010 0.0000 C 0 0 3.2083 -3.5153 0.0000 O 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 4.1850 -6.4948 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 4 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 2008106 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 5.4910 -6.3235 0.0000 Cl 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 2008152 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 3.8884 -7.8943 0.0000 C 0 0 3.6837 -7.2669 0.0000 C 0 0 4.2350 -6.6525 0.0000 O 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 5.1751 -5.3881 0.0000 Br 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 6 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 2008788 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 4.6141 -4.7174 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.2671 -1.8862 0.0000 O 0 0 3.7353 -1.2063 0.0000 C 0 0 3.3811 -0.4607 0.0000 C 0 0 2.7232 -0.4080 0.0000 O 0 0 3.8493 0.2192 0.0000 N 0 0 3.4951 0.9647 0.0000 C 0 0 3.9620 1.6449 0.0000 C 0 0 3.6066 2.3893 0.0000 C 0 0 2.7841 2.4537 0.0000 C 0 0 2.4997 3.0493 0.0000 Cl 0 0 2.3171 1.7736 0.0000 C 0 0 2.6726 1.0292 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 11 17 1 0 5 18 1 0 18 19 2 0 2 19 1 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 2 0 20 28 1 0 M END > 2009884 > 1 $$$$ SciTegic03261213292D 15 16 0 0 0 0 999 V2000 3.1226 -5.5380 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 O 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 -1.0833 -4.1208 0.0000 N 0 3 -1.0869 -4.7804 0.0000 O 0 0 -1.6528 -3.7879 0.0000 O 0 5 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 10 13 1 0 13 14 2 0 13 15 1 0 M CHG 2 13 1 15 -1 M END > 2014933 > 1 $$$$ SciTegic03261213292D 19 23 0 0 0 0 999 V2000 2.6524 -5.6732 0.0000 C 0 0 1.9865 -6.1277 0.0000 C 0 0 1.0607 -6.0550 0.0000 C 0 0 0.8167 -5.3235 0.0000 C 0 0 1.5582 -4.7789 0.0000 C 0 0 2.4024 -4.8453 0.0000 C 0 0 2.7647 -4.2436 0.0000 C 0 0 2.0967 -4.7254 0.0000 C 0 0 1.1709 -4.6526 0.0000 C 0 0 2.3331 -5.5522 0.0000 C 0 0 1.8425 -3.9520 0.0000 N 0 0 2.3267 -3.2939 0.0000 N 0 0 1.8473 -2.6433 0.0000 N 0 0 1.0669 -2.8925 0.0000 C 0 0 0.3573 -2.4718 0.0000 C 0 0 -0.3632 -2.8910 0.0000 C 0 0 -0.3642 -3.7111 0.0000 C 0 0 0.3556 -4.1319 0.0000 C 0 0 1.0661 -3.7126 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 1 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 4 9 1 0 8 10 1 0 2 10 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 M END > 2017446 > 1 $$$$ SciTegic03261213292D 26 29 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2726 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 2 0 15 24 2 0 24 25 1 0 12 25 1 0 25 26 2 0 10 26 1 0 M END > 2018244 > 1 $$$$ SciTegic03261213292D 25 28 0 0 0 0 999 V2000 -1.2410 -0.0865 0.0000 F 0 0 -1.8103 -0.4203 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 11 19 2 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 M END > 2018364 > 1 $$$$ SciTegic03261213292D 28 31 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -1.1079 -0.0046 0.0000 N 0 3 -1.1150 0.6554 0.0000 O 0 0 -0.5327 -0.3282 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 13 26 2 0 26 27 1 0 10 27 1 0 27 28 2 0 8 28 1 0 M CHG 2 23 1 25 -1 M END > 2018798 > 1 $$$$ SciTegic03261213292D 27 31 0 0 0 0 999 V2000 -0.5174 -1.3230 0.0000 O 0 0 -1.0872 -1.6556 0.0000 C 0 0 -1.0830 -2.4806 0.0000 N 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 3.1542 -3.2857 0.0000 C 0 0 3.6128 -2.6036 0.0000 C 0 0 4.4354 -2.6603 0.0000 C 0 0 4.7976 -3.4011 0.0000 C 0 0 4.3371 -4.0851 0.0000 C 0 0 3.5146 -4.0284 0.0000 C 0 0 -1.8035 -1.2463 0.0000 C 0 0 -1.8041 -0.4238 0.0000 C 0 0 -2.5263 -0.0037 0.0000 C 0 0 -3.2373 -0.4256 0.0000 C 0 0 -4.0194 -0.1760 0.0000 O 0 0 -4.4997 -0.8481 0.0000 C 0 0 -4.0178 -1.4990 0.0000 O 0 0 -3.2363 -1.2474 0.0000 C 0 0 -2.5242 -1.6674 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 7 11 1 0 11 12 1 0 4 12 2 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 2 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 22 26 1 0 26 27 2 0 19 27 1 0 M END > 2027332 > 1 $$$$ SciTegic03261213292D 18 20 0 0 0 0 999 V2000 1.6663 -5.2379 0.0000 O 0 0 2.1062 -4.7458 0.0000 S 0 0 2.3121 -5.3728 0.0000 O 0 0 2.9140 -4.9149 0.0000 N 0 0 3.1716 -5.6987 0.0000 C 0 0 3.9789 -5.8677 0.0000 C 0 0 4.5291 -5.2528 0.0000 O 0 0 4.2716 -4.4691 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 4 9 1 0 2 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 M END > 2032061 > 1 $$$$ SciTegic03261213292D 24 26 0 0 0 0 999 V2000 6.6059 -7.0063 0.0000 C 0 0 6.4008 -6.3790 0.0000 C 0 0 5.5932 -6.2082 0.0000 C 0 0 5.3367 -5.4236 0.0000 O 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.7315 -6.1906 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.7118 -3.9772 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 2 0 5 11 1 0 11 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 2037481 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 6.2389 -6.3447 0.0000 C 0 0 5.5932 -6.2082 0.0000 C 0 0 5.3367 -5.4236 0.0000 O 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.7315 -6.1906 0.0000 Cl 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.7118 -3.9772 0.0000 Cl 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 4 10 1 0 10 11 1 0 8 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 2039894 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 2.6059 -1.8371 0.0000 C 0 0 3.2640 -1.8876 0.0000 O 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 4.9132 -2.0181 0.0000 N 0 3 5.5709 -2.0714 0.0000 O 0 0 4.6305 -1.4217 0.0000 O 0 5 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 3 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 12 17 1 0 17 18 2 0 10 18 1 0 4 19 1 0 19 20 2 0 19 21 1 0 M CHG 2 19 1 21 -1 M END > 2045160 > 1 $$$$ SciTegic03261213292D 19 21 0 0 0 0 999 V2000 5.1751 -5.3881 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 M END > 2050225 > 1 $$$$ SciTegic03261213292D 21 23 0 0 0 0 999 V2000 2.6702 -3.4017 0.0000 O 0 5 3.2083 -3.5153 0.0000 N 0 3 3.6491 -3.0241 0.0000 O 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M CHG 2 1 -1 2 1 M END > 2055059 > 1 $$$$ SciTegic03261213292D 19 21 0 0 0 0 999 V2000 5.1751 -5.3881 0.0000 F 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 M END > 2078162 > 1 $$$$ SciTegic03261213292D 23 26 0 0 0 0 999 V2000 5.2553 -7.4517 0.0000 C 0 0 5.0510 -6.8228 0.0000 C 0 0 5.6013 -6.2081 0.0000 C 0 0 5.3368 -5.4175 0.0000 C 0 0 4.5293 -5.2484 0.0000 C 0 0 4.2722 -4.4645 0.0000 C 0 0 3.4647 -4.2954 0.0000 C 0 0 2.9145 -4.9101 0.0000 C 0 0 3.1715 -5.6940 0.0000 C 0 0 3.9790 -5.8631 0.0000 C 0 0 4.2361 -6.6470 0.0000 C 0 0 2.1050 -4.7406 0.0000 S 0 0 1.6641 -5.2333 0.0000 O 0 0 2.3112 -5.3688 0.0000 O 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3332 -3.2939 0.0000 N 0 0 1.8515 -2.6403 0.0000 N 0 0 1.0677 -2.8907 0.0000 C 0 0 0.3548 -2.4679 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3699 -3.7130 0.0000 C 0 0 0.3531 -4.1358 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 2 0 2 11 1 0 8 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 2078164 > 1 $$$$ SciTegic03261213292D 22 25 0 0 0 0 999 V2000 1.6640 -5.2333 0.0000 O 0 0 2.1049 -4.7405 0.0000 S 0 0 2.3111 -5.3687 0.0000 O 0 0 2.9143 -4.9102 0.0000 C 0 0 3.4704 -4.2891 0.0000 C 0 0 4.2769 -4.4631 0.0000 C 0 0 4.5274 -5.2582 0.0000 C 0 0 3.9734 -5.8695 0.0000 C 0 0 4.2260 -6.6549 0.0000 C 0 0 3.6720 -7.2662 0.0000 C 0 0 2.8656 -7.0922 0.0000 C 0 0 2.6130 -6.3068 0.0000 C 0 0 3.1670 -5.6955 0.0000 C 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8516 -2.6403 0.0000 N 0 0 1.0676 -2.8907 0.0000 C 0 0 0.3548 -2.4679 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0669 -3.7145 0.0000 C 0 0 1 2 2 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 4 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 2078166 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 5.1751 -5.3881 0.0000 Br 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 3.2583 -3.6731 0.0000 Br 0 0 4.2717 -4.4691 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 2 8 1 0 5 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 2078168 > 1 $$$$ SciTegic03261213292D 22 24 0 0 0 0 999 V2000 3.2583 -3.6731 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2350 -6.6525 0.0000 N 0 3 3.7942 -7.1437 0.0000 O 0 0 4.8807 -6.7888 0.0000 O 0 5 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 5 20 1 0 20 21 2 0 20 22 1 0 M CHG 2 20 1 22 -1 M END > 2078170 > 1 $$$$ SciTegic03261213292D 20 22 0 0 0 0 999 V2000 5.1751 -5.3881 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 3.2583 -3.6731 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 2 8 1 0 5 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 2095284 > 1 $$$$ SciTegic03261213292D 23 25 0 0 0 0 999 V2000 7.2248 0.8071 0.0000 Cl 0 0 6.8917 0.2374 0.0000 C 0 0 6.0668 0.2419 0.0000 C 0 0 5.6505 -0.4704 0.0000 C 0 0 6.0590 -1.1871 0.0000 C 0 0 5.6410 -1.8988 0.0000 C 0 0 4.8156 -1.8931 0.0000 N 0 0 4.3975 -2.6049 0.0000 N 0 0 3.5721 -2.5992 0.0000 C 0 0 3.2462 -2.0253 0.0000 O 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 6.8840 -1.1915 0.0000 C 0 0 7.2109 -1.7648 0.0000 Cl 0 0 7.3004 -0.4793 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 14 19 1 0 19 20 2 0 12 20 1 0 5 21 1 0 21 22 1 0 21 23 2 0 2 23 1 0 M END > 2097500 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 4.8746 -8.0909 0.0000 O 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 6.8458 -5.8695 0.0000 Cl 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.3832 -8.5456 0.0000 N 0 3 7.0300 -8.6772 0.0000 O 0 0 5.9461 -9.0400 0.0000 O 0 5 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 3 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 2 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 M CHG 2 24 1 26 -1 M END > 2098269 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -2.5318 0.6476 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4202 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5167 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.9576 -0.0230 0.0000 N 0 3 -4.5265 -0.3576 0.0000 O 0 0 -3.9631 0.6370 0.0000 O 0 5 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 4 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 17 21 1 0 21 22 1 0 14 22 2 0 19 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 M CHG 2 8 1 10 -1 M END > 2100734 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2469 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -1.1079 -0.0046 0.0000 O 0 0 -1.1150 0.6554 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 25 26 1 0 15 27 2 0 27 28 1 0 12 28 1 0 28 29 2 0 10 29 1 0 M END > 2100932 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 15 25 2 0 25 26 1 0 12 26 1 0 26 27 2 0 10 27 1 0 M END > 2100968 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.8079 -1.5987 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 19 25 1 0 15 26 2 0 26 27 1 0 12 27 1 0 27 28 2 0 10 28 1 0 M END > 2101022 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.8215 -0.1139 0.0000 F 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 19 25 1 0 15 26 2 0 26 27 1 0 12 27 1 0 27 28 2 0 10 28 1 0 M END > 2101078 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.8216 -0.1139 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.9495 -1.6842 0.0000 N 0 3 -3.9425 -2.3442 0.0000 O 0 0 -4.5247 -1.3605 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 19 25 1 0 24 26 1 0 26 27 2 0 26 28 1 0 15 29 2 0 29 30 1 0 12 30 1 0 30 31 2 0 10 31 1 0 M CHG 2 26 1 28 -1 M END > 2101642 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -3.9399 -2.3333 0.0000 C 0 0 -3.9451 -1.6733 0.0000 O 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2391 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 2 0 17 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 21 27 1 0 M END > 2102235 > 1 $$$$ SciTegic03261213302D 30 34 0 0 0 0 999 V2000 -1.1014 0.6626 0.0000 C 0 0 -1.0968 0.0019 0.0000 O 0 0 -1.8092 -0.4165 0.0000 C 0 0 -2.5352 -0.0082 0.0000 C 0 0 -3.2467 -0.4241 0.0000 C 0 0 -3.9626 -0.0157 0.0000 C 0 0 -4.6742 -0.4317 0.0000 C 0 0 -4.6698 -1.2559 0.0000 C 0 0 -3.9539 -1.6643 0.0000 C 0 0 -3.2424 -1.2483 0.0000 C 0 0 -2.5265 -1.6568 0.0000 C 0 0 -1.8049 -1.2407 0.0000 C 0 0 -1.0881 -1.6517 0.0000 C 0 0 -0.5171 -1.3194 0.0000 O 0 0 -1.0850 -2.4779 0.0000 N 0 0 -0.3681 -2.8889 0.0000 C 0 0 -0.3687 -3.7126 0.0000 C 0 0 0.3538 -4.1342 0.0000 C 0 0 1.0665 -3.7128 0.0000 C 0 0 1.8495 -3.9638 0.0000 N 0 0 2.3313 -3.2913 0.0000 N 0 0 1.8497 -2.6389 0.0000 N 0 0 1.0668 -2.8897 0.0000 C 0 0 0.3541 -2.4680 0.0000 C 0 0 3.1575 -3.2856 0.0000 C 0 0 3.6166 -2.6024 0.0000 C 0 0 4.4405 -2.6592 0.0000 C 0 0 4.8033 -3.4011 0.0000 C 0 0 4.3422 -4.0861 0.0000 C 0 0 3.5184 -4.0294 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 10 11 1 0 11 12 2 0 3 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 19 23 1 0 23 24 1 0 16 24 2 0 21 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 25 30 1 0 M END > 2102613 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 2.2536 -9.7382 0.0000 C 0 0 2.0472 -9.1113 0.0000 C 0 0 1.4011 -8.9768 0.0000 C 0 0 1.6076 -9.6035 0.0000 C 0 0 2.5968 -8.4954 0.0000 C 0 0 3.4045 -8.6633 0.0000 C 0 0 3.9538 -8.0478 0.0000 C 0 0 3.6955 -7.2643 0.0000 C 0 0 4.2437 -6.6472 0.0000 C 0 0 3.9841 -5.8637 0.0000 N 0 0 3.1758 -5.6964 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4199 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3301 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8900 0.0000 C 0 0 0.3547 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 2.8877 -7.0964 0.0000 C 0 0 2.3384 -7.7119 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 8 24 1 0 24 25 2 0 5 25 1 0 M END > 2104244 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.8216 -0.1139 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.8079 -1.5987 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 2 0 18 25 1 0 14 26 2 0 26 27 1 0 11 27 1 0 27 28 2 0 9 28 1 0 M END > 2109575 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 5.4562 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4248 0.0000 C 0 0 -2.5337 -0.0165 0.0000 C 0 0 -2.5384 0.8085 0.0000 C 0 0 -1.8265 1.2251 0.0000 C 0 0 -1.1097 0.8168 0.0000 C 0 0 -1.1048 -0.0081 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 5 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 14 25 2 0 25 26 1 0 11 26 1 0 26 27 2 0 9 27 1 0 M END > 2109933 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 -0.5182 -1.3220 0.0000 O 0 0 -1.0882 -1.6547 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.8091 -0.4197 0.0000 C 0 0 -2.5248 -0.0094 0.0000 C 0 0 -2.5274 0.8156 0.0000 C 0 0 -1.8143 1.2302 0.0000 C 0 0 -1.0986 0.8200 0.0000 C 0 0 -1.0959 -0.0050 0.0000 C 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1554 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 11 19 2 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 M END > 2110012 > 1 $$$$ SciTegic03261213302D 23 26 0 0 0 0 999 V2000 0.0264 -7.0919 0.0000 Br 0 0 0.4624 -6.5948 0.0000 C 0 0 0.1922 -5.8061 0.0000 C 0 0 0.7380 -5.1875 0.0000 C 0 0 1.5542 -5.3574 0.0000 C 0 0 1.8169 -6.1394 0.0000 C 0 0 2.6256 -6.3027 0.0000 C 0 0 2.8883 -7.0847 0.0000 C 0 0 2.3425 -7.7034 0.0000 C 0 0 1.5338 -7.5401 0.0000 C 0 0 1.2711 -6.7581 0.0000 C 0 0 2.1050 -4.7405 0.0000 S 0 0 2.7523 -4.8755 0.0000 O 0 0 2.3118 -5.3685 0.0000 O 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3331 -3.2938 0.0000 N 0 0 1.8516 -2.6404 0.0000 N 0 0 1.0677 -2.8907 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3699 -3.7130 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 2 11 1 0 6 11 1 0 5 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 2110914 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -3.1043 1.1403 0.0000 O 0 5 -2.5312 0.8131 0.0000 N 0 3 -1.9613 1.1459 0.0000 O 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.8129 -0.1034 0.0000 Cl 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 F 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 6 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 17 21 1 0 21 22 1 0 14 22 2 0 19 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 23 29 1 0 M CHG 2 1 -1 2 1 M END > 2119478 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -3.9399 -2.3333 0.0000 C 0 0 -3.9451 -1.6733 0.0000 O 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2391 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -2.5312 0.8131 0.0000 O 0 0 -1.9613 1.1459 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 F 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 2 0 8 9 1 0 9 10 2 0 3 10 1 0 9 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 17 21 1 0 21 22 1 0 14 22 2 0 19 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 23 29 1 0 M END > 2119536 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -1.2410 -0.0864 0.0000 C 0 0 -1.8103 -0.4202 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5167 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -2.5346 0.8130 0.0000 N 0 3 -3.1088 1.1385 0.0000 O 0 0 -1.9658 1.1477 0.0000 O 0 5 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 3 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 17 21 1 0 21 22 1 0 14 22 2 0 19 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 M CHG 2 8 1 10 -1 M END > 2119556 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -1.1043 0.6586 0.0000 C 0 0 -1.0990 -0.0014 0.0000 O 0 0 -1.8103 -0.4203 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.8032 -1.5883 0.0000 Br 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 F 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 3 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 22 28 1 0 M END > 2119578 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -4.6839 1.8718 0.0000 O 0 5 -4.6785 1.2119 0.0000 N 0 3 -5.2474 0.8774 0.0000 O 0 0 -3.9602 0.8053 0.0000 C 0 0 -3.2484 1.2225 0.0000 C 0 0 -2.5313 0.8147 0.0000 C 0 0 -2.5257 -0.0103 0.0000 C 0 0 -1.8090 -0.4198 0.0000 O 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.0881 -1.6548 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 Cl 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 -3.2376 -0.4274 0.0000 C 0 0 -3.9547 -0.0196 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 22 28 1 0 7 29 1 0 29 30 2 0 4 30 1 0 M CHG 2 1 -1 2 1 M END > 2119604 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 -3.9593 0.6399 0.0000 C 0 0 -3.9559 -0.0200 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4202 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5167 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.9451 -1.6733 0.0000 N 0 3 -3.9399 -2.3333 0.0000 O 0 0 -4.5194 -1.3481 0.0000 O 0 5 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 4.6288 -4.6785 0.0000 Cl 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 18 22 1 0 22 23 1 0 15 23 2 0 20 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 2 0 24 31 1 0 M CHG 2 9 1 11 -1 M END > 2119620 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 F 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2726 0.0000 C 0 0 -2.9763 0.3279 0.0000 Br 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 2 0 21 22 1 0 17 22 2 0 13 23 2 0 23 24 1 0 10 24 1 0 24 25 2 0 8 25 1 0 M END > 2119710 > 1 $$$$ SciTegic03261213302D 29 33 0 0 0 0 999 V2000 5.4563 -3.4939 0.0000 F 0 0 4.7983 -3.4417 0.0000 C 0 0 4.4437 -2.6968 0.0000 C 0 0 3.6212 -2.6315 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5082 -4.0560 0.0000 C 0 0 4.3306 -4.1213 0.0000 C 0 0 2.3301 -3.3054 0.0000 N 0 0 1.8504 -3.9583 0.0000 N 0 0 1.0676 -3.7097 0.0000 C 0 0 0.3566 -4.1327 0.0000 C 0 0 -0.3665 -3.7134 0.0000 C 0 0 -0.3681 -2.8904 0.0000 C 0 0 -1.0854 -2.4818 0.0000 N 0 0 -1.0907 -1.6565 0.0000 C 0 0 -0.5212 -1.3230 0.0000 O 0 0 -1.8079 -1.2478 0.0000 C 0 0 -1.8145 -0.4244 0.0000 C 0 0 -2.5409 -0.0184 0.0000 C 0 0 -3.2505 -0.4359 0.0000 C 0 0 -3.9668 -0.0298 0.0000 O 0 0 -4.6766 -0.4473 0.0000 C 0 0 -4.6700 -1.2706 0.0000 C 0 0 -3.9536 -1.6767 0.0000 O 0 0 -3.2440 -1.2592 0.0000 C 0 0 -2.5277 -1.6653 0.0000 C 0 0 0.3524 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6347 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 20 25 1 0 25 26 2 0 17 26 1 0 13 27 2 0 27 28 1 0 10 28 1 0 28 29 2 0 8 29 1 0 M END > 2119724 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -3.9399 -2.3333 0.0000 C 0 0 -3.9451 -1.6733 0.0000 O 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2391 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 Cl 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 2 0 17 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 21 27 1 0 M END > 2119756 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -3.8033 -1.5883 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4202 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5167 -1.6623 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 F 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 11 19 2 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 M END > 2119794 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 F 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2469 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -1.2496 -0.0901 0.0000 F 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 22 23 1 0 13 24 2 0 24 25 1 0 10 25 1 0 25 26 2 0 8 26 1 0 M END > 2120232 > 1 $$$$ SciTegic03261213302D 33 37 0 0 0 0 999 V2000 -3.9590 0.6399 0.0000 C 0 0 -3.9556 -0.0201 0.0000 O 0 0 -3.2388 -0.4297 0.0000 C 0 0 -2.5269 -0.0124 0.0000 C 0 0 -1.8097 -0.4201 0.0000 C 0 0 -1.8042 -1.2452 0.0000 C 0 0 -2.5160 -1.6624 0.0000 C 0 0 -3.2332 -1.2547 0.0000 C 0 0 -3.9446 -1.6736 0.0000 N 0 3 -3.9392 -2.3337 0.0000 O 0 0 -4.5190 -1.3484 0.0000 O 0 5 -1.0873 -1.6547 0.0000 C 0 0 -0.5173 -1.3218 0.0000 O 0 0 -1.0830 -2.4801 0.0000 N 0 0 -0.3662 -2.8897 0.0000 C 0 0 -0.3663 -3.7121 0.0000 C 0 0 0.3557 -4.1333 0.0000 C 0 0 1.0678 -3.7122 0.0000 C 0 0 1.8499 -3.9630 0.0000 N 0 0 2.3200 -3.2921 0.0000 N 0 0 1.8502 -2.6392 0.0000 N 0 0 1.0678 -2.8898 0.0000 C 0 0 0.3559 -2.4686 0.0000 C 0 0 3.1456 -3.2847 0.0000 C 0 0 3.5530 -2.5590 0.0000 C 0 0 4.3765 -2.5541 0.0000 C 0 0 4.7926 -3.2748 0.0000 C 0 0 4.3851 -3.9903 0.0000 C 0 0 4.8012 -4.7009 0.0000 C 0 0 4.3936 -5.4165 0.0000 C 0 0 3.5702 -5.4214 0.0000 C 0 0 3.1541 -4.7108 0.0000 C 0 0 3.5617 -3.9953 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 18 22 1 0 22 23 1 0 15 23 2 0 20 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 24 33 1 0 28 33 1 0 M CHG 2 9 1 11 -1 M END > 2120246 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 -1.8083 -0.5853 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.3749 -1.5780 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 10 14 1 0 14 15 1 0 7 15 2 0 12 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 M END > 2120252 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -3.8130 -0.1034 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4202 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5167 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 F 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 11 19 2 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 M END > 2120260 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 Cl 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4248 0.0000 C 0 0 -2.5337 -0.0165 0.0000 C 0 0 -2.5384 0.8085 0.0000 C 0 0 -1.8265 1.2251 0.0000 C 0 0 -1.1097 0.8168 0.0000 C 0 0 -1.1048 -0.0081 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 13 24 2 0 24 25 1 0 10 25 1 0 25 26 2 0 8 26 1 0 M END > 2120286 > 1 $$$$ SciTegic03261213302D 28 32 0 0 0 0 999 V2000 5.4557 -3.4943 0.0000 F 0 0 4.7979 -3.4420 0.0000 C 0 0 4.4434 -2.6971 0.0000 C 0 0 3.6210 -2.6317 0.0000 C 0 0 3.1552 -3.3092 0.0000 C 0 0 3.5078 -4.0560 0.0000 C 0 0 4.3302 -4.1215 0.0000 C 0 0 2.3298 -3.3054 0.0000 N 0 0 1.8503 -3.9583 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1324 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3683 -2.8910 0.0000 C 0 0 -1.0859 -2.4834 0.0000 N 0 0 -1.0924 -1.6581 0.0000 C 0 0 -0.5233 -1.3238 0.0000 O 0 0 -1.8101 -1.2506 0.0000 C 0 0 -1.8903 -0.4503 0.0000 O 0 0 -2.6929 -0.2760 0.0000 C 0 0 -3.0985 0.4448 0.0000 C 0 0 -3.9342 0.4415 0.0000 C 0 0 -4.3457 -0.2704 0.0000 C 0 0 -3.9313 -0.9962 0.0000 C 0 0 -3.1043 -0.9878 0.0000 C 0 0 -2.5526 -1.5962 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 17 25 2 0 13 26 2 0 26 27 1 0 10 27 1 0 27 28 2 0 8 28 1 0 M END > 2120332 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 F 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.8215 -0.1139 0.0000 Br 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 17 23 1 0 13 24 2 0 24 25 1 0 10 25 1 0 25 26 2 0 8 26 1 0 M END > 2120386 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -4.5332 1.1328 0.0000 C 0 0 -3.9601 0.8054 0.0000 C 0 0 -3.9558 -0.0200 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.8032 -1.5883 0.0000 Cl 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.6229 -3.4596 0.0000 O 0 0 5.9119 -4.0530 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 17 21 1 0 21 22 1 0 14 22 2 0 19 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 26 29 1 0 29 30 2 0 23 30 1 0 M END > 2120612 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6578 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2469 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8181 -0.4254 0.0000 C 0 0 -1.2496 -0.0901 0.0000 Cl 0 0 -3.9647 -0.0309 0.0000 N 0 3 -3.9699 0.6291 0.0000 O 0 0 -4.5337 -0.3652 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 22 26 1 0 26 27 2 0 26 28 1 0 15 29 2 0 29 30 1 0 12 30 1 0 30 31 2 0 10 31 1 0 M CHG 2 26 1 28 -1 M END > 2124762 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 5.3415 -4.9210 0.0000 O 0 5 4.6837 -4.8676 0.0000 N 0 3 4.3086 -5.4106 0.0000 O 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 15 25 2 0 25 26 1 0 12 26 1 0 26 27 2 0 10 27 1 0 M CHG 2 1 -1 2 1 M END > 2126016 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.9495 -1.6842 0.0000 N 0 3 -3.9425 -2.3442 0.0000 O 0 0 -4.5247 -1.3605 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 22 24 1 0 24 25 2 0 24 26 1 0 14 27 2 0 27 28 1 0 10 28 1 0 28 29 2 0 8 29 1 0 M CHG 2 24 1 26 -1 M END > 2126188 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -1.1079 -0.0046 0.0000 N 0 3 -1.1150 0.6554 0.0000 O 0 0 -0.5327 -0.3282 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 14 27 2 0 27 28 1 0 10 28 1 0 28 29 2 0 8 29 1 0 M CHG 2 24 1 26 -1 M END > 2126320 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 5.3415 -4.9210 0.0000 O 0 5 4.6837 -4.8676 0.0000 N 0 3 4.3086 -5.4106 0.0000 O 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2469 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -1.2496 -0.0901 0.0000 Br 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 15 26 2 0 26 27 1 0 12 27 1 0 27 28 2 0 10 28 1 0 M CHG 2 1 -1 2 1 M END > 2126478 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 -2.3750 -6.5150 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4562 -3.4943 0.0000 C 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 9 13 1 0 13 14 1 0 14 15 2 0 7 15 1 0 15 16 1 0 11 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 17 23 1 0 M END > 2126778 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -3.9377 -4.2776 0.0000 C 0 0 -3.9415 -4.9376 0.0000 O 0 0 -3.2292 -5.3547 0.0000 C 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 19 20 2 0 12 20 1 0 20 21 1 0 16 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 22 28 1 0 M END > 2127336 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 14 24 2 0 24 25 1 0 10 25 1 0 25 26 2 0 8 26 1 0 M END > 2127771 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -3.8130 -0.1034 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4202 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5167 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 4.6999 -4.8278 0.0000 N 0 3 4.3306 -5.3748 0.0000 O 0 0 5.3583 -4.8744 0.0000 O 0 5 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 11 19 2 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 24 26 1 0 26 27 2 0 26 28 1 0 M CHG 2 26 1 28 -1 M END > 2127863 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.9665 -0.0339 0.0000 N 0 3 -4.5344 -0.3700 0.0000 O 0 0 -3.9737 0.6261 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 21 24 1 0 24 25 2 0 24 26 1 0 14 27 2 0 27 28 1 0 10 28 1 0 28 29 2 0 8 29 1 0 M CHG 2 24 1 26 -1 M END > 2128175 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -4.5199 -6.2547 0.0000 C 0 0 -3.9503 -6.5879 0.0000 O 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 19 20 2 0 12 20 1 0 20 21 1 0 16 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 22 28 1 0 M END > 2128242 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4248 0.0000 O 0 0 -2.5347 -0.0173 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2606 1.2135 0.0000 C 0 0 -3.9712 0.7945 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4363 0.0000 C 0 0 -4.6907 1.1991 0.0000 N 0 3 -5.2587 0.8630 0.0000 O 0 0 -4.6979 1.8591 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 23 26 1 0 26 27 2 0 26 28 1 0 14 29 2 0 29 30 1 0 10 30 1 0 30 31 2 0 8 31 1 0 M CHG 2 26 1 28 -1 M END > 2128662 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 S 0 0 -1.8105 -1.2503 0.0000 N 0 0 -1.8169 -0.4248 0.0000 C 0 0 -1.2478 -0.0906 0.0000 O 0 0 -2.5347 -0.0173 0.0000 C 0 0 -2.6180 0.7964 0.0000 O 0 0 -3.4266 0.9604 0.0000 C 0 0 -3.8324 0.2422 0.0000 C 0 0 -3.2747 -0.3657 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 20 24 2 0 13 25 2 0 25 26 1 0 10 26 1 0 26 27 2 0 8 27 1 0 M END > 2129463 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 S 0 0 -1.8105 -1.2503 0.0000 N 0 0 -1.8169 -0.4248 0.0000 C 0 0 -1.2478 -0.0906 0.0000 O 0 0 -2.5347 -0.0173 0.0000 C 0 0 -2.6180 0.7964 0.0000 O 0 0 -3.4266 0.9604 0.0000 C 0 0 -3.8324 0.2422 0.0000 C 0 0 -3.2747 -0.3657 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 22 26 2 0 15 27 2 0 27 28 1 0 12 28 1 0 28 29 2 0 10 29 1 0 M END > 2129465 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.9712 0.7944 0.0000 C 0 0 -3.2605 1.2135 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -1.9739 1.1428 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 26 27 1 0 15 28 2 0 28 29 1 0 11 29 1 0 29 30 2 0 9 30 1 0 M END > 2132413 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.8216 -0.1139 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 19 25 1 0 15 26 2 0 26 27 1 0 11 27 1 0 27 28 2 0 9 28 1 0 M END > 2132523 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.8216 -0.1139 0.0000 Cl 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.9495 -1.6842 0.0000 N 0 3 -3.9425 -2.3442 0.0000 O 0 0 -4.5247 -1.3605 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 19 25 1 0 24 26 1 0 26 27 2 0 26 28 1 0 15 29 2 0 29 30 1 0 11 30 1 0 30 31 2 0 9 31 1 0 M CHG 2 26 1 28 -1 M END > 2132619 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6578 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.9647 -0.0309 0.0000 O 0 0 -3.9699 0.6290 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.9495 -1.6842 0.0000 O 0 0 -3.9425 -2.3442 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 1 0 26 27 1 0 25 28 2 0 19 28 1 0 15 29 2 0 29 30 1 0 11 30 1 0 30 31 2 0 9 31 1 0 M END > 2132731 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2725 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4562 -3.4943 0.0000 Cl 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 14 18 2 0 6 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 19 25 1 0 M END > 2132775 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -5.2364 -6.4975 0.0000 C 0 0 -4.6627 -6.1711 0.0000 C 0 0 -3.9503 -6.5879 0.0000 O 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 5.9038 -4.1054 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 20 21 2 0 13 21 1 0 21 22 1 0 17 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 26 29 1 0 29 30 2 0 23 30 1 0 M END > 2133201 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2726 0.0000 C 0 0 -2.9763 0.3279 0.0000 Br 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 19 24 2 0 15 25 2 0 25 26 1 0 11 26 1 0 26 27 2 0 9 27 1 0 M END > 2133307 > 1 $$$$ SciTegic03261213302D 32 35 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2605 1.2135 0.0000 C 0 0 -3.9712 0.7944 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 -4.6906 1.1991 0.0000 N 0 3 -5.2587 0.8630 0.0000 O 0 0 -4.6978 1.8590 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 24 27 1 0 27 28 2 0 27 29 1 0 15 30 2 0 30 31 1 0 11 31 1 0 31 32 2 0 9 32 1 0 M CHG 2 27 1 29 -1 M END > 2134769 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.8216 -0.1139 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.9495 -1.6842 0.0000 N 0 3 -3.9425 -2.3442 0.0000 O 0 0 -4.5247 -1.3605 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 19 25 1 0 24 26 1 0 26 27 2 0 26 28 1 0 15 29 2 0 29 30 1 0 11 30 1 0 30 31 2 0 9 31 1 0 M CHG 2 26 1 28 -1 M END > 2135055 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.8079 -1.5987 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 19 25 1 0 15 26 2 0 26 27 1 0 11 27 1 0 27 28 2 0 9 28 1 0 M END > 2135187 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 -3.9505 -7.2508 0.0000 C 0 0 -3.9486 -6.5909 0.0000 O 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -3.9415 -4.9376 0.0000 N 0 3 -3.9377 -4.2776 0.0000 O 0 0 -4.5151 -5.2641 0.0000 O 0 5 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 Cl 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 17 21 1 0 21 22 1 0 22 23 2 0 15 23 1 0 23 24 1 0 19 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 25 31 1 0 M CHG 2 9 1 11 -1 M END > 2135381 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4248 0.0000 C 0 0 -2.5337 -0.0165 0.0000 C 0 0 -2.5384 0.8085 0.0000 C 0 0 -1.8265 1.2251 0.0000 C 0 0 -1.1097 0.8168 0.0000 C 0 0 -1.1048 -0.0081 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 15 26 2 0 26 27 1 0 11 27 1 0 27 28 2 0 9 28 1 0 M END > 2135485 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 F 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4248 0.0000 C 0 0 -2.5337 -0.0165 0.0000 C 0 0 -2.5384 0.8085 0.0000 C 0 0 -1.8265 1.2251 0.0000 C 0 0 -1.8303 1.8851 0.0000 Cl 0 0 -1.1097 0.8168 0.0000 C 0 0 -1.1048 -0.0081 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 18 24 1 0 13 25 2 0 25 26 1 0 10 26 1 0 26 27 2 0 8 27 1 0 M END > 2136232 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -3.8058 -6.5072 0.0000 C 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -3.9415 -4.9376 0.0000 N 0 3 -3.9377 -4.2776 0.0000 O 0 0 -4.5151 -5.2641 0.0000 O 0 5 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 21 22 2 0 14 22 1 0 22 23 1 0 18 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 M CHG 2 8 1 10 -1 M END > 2136618 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.8079 -1.5987 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.9648 -0.0309 0.0000 N 0 3 -3.9699 0.6290 0.0000 O 0 0 -4.5338 -0.3652 0.0000 O 0 5 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 14 20 1 0 17 21 1 0 21 22 2 0 21 23 1 0 6 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 M CHG 2 21 1 23 -1 M END > 2137516 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -3.9505 -7.2508 0.0000 C 0 0 -3.9486 -6.5909 0.0000 O 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -3.9415 -4.9376 0.0000 N 0 3 -3.9377 -4.2776 0.0000 O 0 0 -4.5151 -5.2641 0.0000 O 0 5 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 17 21 1 0 21 22 1 0 22 23 2 0 15 23 1 0 23 24 1 0 19 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 25 30 1 0 M CHG 2 9 1 11 -1 M END > 2137570 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.9495 -1.6842 0.0000 N 0 3 -3.9425 -2.3442 0.0000 O 0 0 -4.5247 -1.3605 0.0000 O 0 5 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 6 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 M CHG 2 20 1 22 -1 M END > 2137908 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -3.7995 -5.0223 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 13 17 1 0 17 18 1 0 18 19 2 0 11 19 1 0 19 20 1 0 15 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 M END > 2138046 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 -0.7311 -7.0890 0.0000 C 0 0 -0.0823 -7.2170 0.0000 O 0 0 0.4624 -6.5948 0.0000 C 0 0 0.1922 -5.8061 0.0000 C 0 0 0.7380 -5.1875 0.0000 C 0 0 1.5542 -5.3574 0.0000 C 0 0 1.8169 -6.1394 0.0000 C 0 0 2.6256 -6.3027 0.0000 C 0 0 2.8883 -7.0847 0.0000 C 0 0 2.3425 -7.7033 0.0000 C 0 0 1.5338 -7.5401 0.0000 C 0 0 1.2711 -6.7580 0.0000 C 0 0 2.1050 -4.7405 0.0000 S 0 0 2.7523 -4.8755 0.0000 O 0 0 2.3118 -5.3685 0.0000 O 0 0 1.8466 -3.9549 0.0000 N 0 0 2.3331 -3.2938 0.0000 N 0 0 1.8516 -2.6404 0.0000 N 0 0 1.0677 -2.8907 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3689 -2.8892 0.0000 C 0 0 -0.3699 -3.7130 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 3 12 1 0 7 12 1 0 6 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 2146408 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 Cl 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 C 0 0 -2.7023 -0.2726 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 S 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 17 21 1 0 13 22 2 0 22 23 1 0 10 23 1 0 23 24 2 0 8 24 1 0 M END > 2146515 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -1.2496 -0.0900 0.0000 C 0 0 -2.5456 0.8059 0.0000 N 0 3 -3.1207 1.1299 0.0000 O 0 0 -1.9778 1.1422 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 23 26 1 0 26 27 2 0 26 28 1 0 15 29 2 0 29 30 1 0 12 30 1 0 30 31 2 0 10 31 1 0 M CHG 2 26 1 28 -1 M END > 2147480 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9746 -4.2549 0.0000 C 0 0 5.6208 -3.5091 0.0000 O 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8155 -0.5904 0.0000 C 0 0 -2.3794 -1.5846 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 19 21 1 0 15 22 2 0 22 23 1 0 12 23 1 0 23 24 2 0 10 24 1 0 M END > 2147638 > 1 $$$$ SciTegic03261213302D 30 34 0 0 0 0 999 V2000 -0.5159 -1.3212 0.0000 O 0 0 -1.0863 -1.6532 0.0000 C 0 0 -1.8025 -1.2427 0.0000 C 0 0 -1.8056 -0.4172 0.0000 O 0 0 -2.5217 -0.0067 0.0000 C 0 0 -2.5260 0.8169 0.0000 C 0 0 -3.2513 1.2248 0.0000 C 0 0 -3.9622 0.8093 0.0000 C 0 0 -4.6775 1.2173 0.0000 C 0 0 -5.3884 0.8017 0.0000 C 0 0 -5.3840 -0.0219 0.0000 C 0 0 -4.6688 -0.4299 0.0000 C 0 0 -3.9579 -0.0143 0.0000 C 0 0 -3.2426 -0.4223 0.0000 C 0 0 -1.0833 -2.4787 0.0000 N 0 0 -0.3671 -2.8892 0.0000 C 0 0 -0.3675 -3.7122 0.0000 C 0 0 0.3544 -4.1334 0.0000 C 0 0 1.0664 -3.7124 0.0000 C 0 0 1.8486 -3.9632 0.0000 N 0 0 2.3301 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0665 -2.8900 0.0000 C 0 0 0.3546 -2.4688 0.0000 C 0 0 3.1555 -3.2855 0.0000 C 0 0 3.6142 -2.6030 0.0000 C 0 0 4.4373 -2.6597 0.0000 C 0 0 4.7997 -3.4008 0.0000 C 0 0 4.3391 -4.0853 0.0000 C 0 0 3.5160 -4.0287 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 2 0 5 14 1 0 2 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 19 23 1 0 23 24 1 0 16 24 2 0 21 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 25 30 1 0 M END > 2147874 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 5.1751 -5.3881 0.0000 Cl 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.7315 -6.1906 0.0000 Cl 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.7118 -3.9772 0.0000 Cl 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 2 8 1 0 8 9 1 0 6 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 2148299 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -5.2474 0.8774 0.0000 C 0 0 -4.6785 1.2119 0.0000 O 0 0 -3.9602 0.8053 0.0000 C 0 0 -3.2484 1.2225 0.0000 C 0 0 -2.5313 0.8147 0.0000 C 0 0 -2.5257 -0.0103 0.0000 C 0 0 -1.8090 -0.4198 0.0000 O 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.0881 -1.6548 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 4.6287 -4.6785 0.0000 Cl 0 0 3.5158 -4.0288 0.0000 C 0 0 -3.2376 -0.4274 0.0000 C 0 0 -3.9547 -0.0196 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 2 0 17 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 2 0 21 28 1 0 6 29 1 0 29 30 2 0 3 30 1 0 M END > 2148604 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 5.7767 -4.9278 0.0000 C 0 0 5.3374 -5.4202 0.0000 C 0 0 5.5445 -6.0470 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 2153629 > 1 $$$$ SciTegic03261213302D 32 35 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6208 -3.5091 0.0000 O 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 S 0 0 -1.8104 -1.2504 0.0000 N 0 0 -1.8168 -0.4249 0.0000 C 0 0 -1.2478 -0.0906 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 -3.9635 -0.0305 0.0000 C 0 0 -3.9711 0.7944 0.0000 C 0 0 -3.2605 1.2134 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -1.8322 1.2284 0.0000 N 0 3 -1.8392 1.8883 0.0000 O 0 0 -1.2570 0.9047 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 30 2 0 30 31 1 0 11 31 1 0 31 32 2 0 9 32 1 0 M CHG 2 27 1 29 -1 M END > 2156101 > 1 $$$$ SciTegic03261213302D 18 20 0 0 0 0 999 V2000 5.1790 -5.3765 0.0000 Cl 0 0 4.5325 -5.2439 0.0000 C 0 0 4.2718 -4.4613 0.0000 C 0 0 3.4636 -4.2956 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 2.7387 -6.1890 0.0000 Cl 0 0 3.9849 -5.8610 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 5 16 1 0 16 17 1 0 16 18 2 0 2 18 1 0 M END > 2156227 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9746 -4.2549 0.0000 C 0 0 5.6208 -3.5091 0.0000 O 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 S 0 0 -1.8104 -1.2504 0.0000 N 0 0 -1.8168 -0.4249 0.0000 C 0 0 -1.2478 -0.0906 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.5398 0.6426 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 15 24 2 0 24 25 1 0 12 25 1 0 25 26 2 0 10 26 1 0 M END > 2160538 > 1 $$$$ SciTegic03261213302D 32 35 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -2.5456 0.8059 0.0000 O 0 0 -3.1207 1.1299 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.9495 -1.6842 0.0000 O 0 0 -3.9425 -2.3442 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 22 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 26 29 2 0 20 29 1 0 16 30 2 0 30 31 1 0 12 31 1 0 31 32 2 0 10 32 1 0 M END > 2163520 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 5.9034 -4.1053 0.0000 C 0 0 5.6205 -3.5090 0.0000 O 0 0 4.7979 -3.4420 0.0000 C 0 0 4.4434 -2.6971 0.0000 C 0 0 3.6210 -2.6317 0.0000 C 0 0 3.1552 -3.3092 0.0000 C 0 0 3.5078 -4.0561 0.0000 C 0 0 4.3302 -4.1215 0.0000 C 0 0 2.3298 -3.3054 0.0000 N 0 0 1.8503 -3.9583 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1324 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3683 -2.8910 0.0000 C 0 0 -1.0860 -2.4834 0.0000 N 0 0 -1.0924 -1.6580 0.0000 C 0 0 -0.5234 -1.3238 0.0000 O 0 0 -1.8102 -1.2505 0.0000 C 0 0 -1.8166 -0.4251 0.0000 C 0 0 -2.3906 -0.0993 0.0000 C 0 0 -1.2477 -0.0909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 14 22 2 0 22 23 1 0 11 23 1 0 23 24 2 0 9 24 1 0 M END > 2169619 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6578 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2503 0.0000 C 0 0 -1.8168 -0.4249 0.0000 C 0 0 -2.5337 -0.0165 0.0000 C 0 0 -2.5384 0.8084 0.0000 C 0 0 -1.8264 1.2251 0.0000 C 0 0 -1.1096 0.8167 0.0000 C 0 0 -1.1048 -0.0082 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 14 25 2 0 25 26 1 0 11 26 1 0 26 27 2 0 9 27 1 0 M END > 2169880 > 1 $$$$ SciTegic03261213302D 20 23 0 0 0 0 999 V2000 5.4564 -3.3998 0.0000 C 0 0 4.7962 -3.3647 0.0000 C 0 0 4.4216 -2.6282 0.0000 C 0 0 3.5965 -2.5844 0.0000 C 0 0 3.1477 -3.2752 0.0000 C 0 0 3.5205 -4.0135 0.0000 C 0 0 4.3457 -4.0575 0.0000 C 0 0 2.3212 -3.2906 0.0000 N 0 0 1.8540 -3.9659 0.0000 N 0 0 1.0918 -3.6890 0.0000 C 0 0 1.0625 -2.9066 0.0000 C 0 0 0.3887 -2.4666 0.0000 C 0 0 -0.3867 -2.8984 0.0000 C 0 0 -0.3769 -3.7202 0.0000 C 0 0 -0.9922 -4.2844 0.0000 N 0 0 -0.6493 -5.0269 0.0000 O 0 0 0.2205 -4.9053 0.0000 N 0 0 0.3435 -4.1193 0.0000 C 0 0 1.8368 -2.6435 0.0000 N 0 3 2.0325 -2.0120 0.0000 O 0 5 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 10 18 1 0 14 18 1 0 11 19 2 0 8 19 1 0 19 20 1 0 M CHG 2 19 1 20 -1 M END > 2170073 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2469 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -1.1079 -0.0046 0.0000 N 0 3 -1.1150 0.6554 0.0000 O 0 0 -0.5327 -0.3282 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 14 27 2 0 27 28 1 0 11 28 1 0 28 29 2 0 9 29 1 0 M CHG 2 24 1 26 -1 M END > 2170124 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 -2.3822 -0.0924 0.0000 C 0 0 -1.8090 -0.4198 0.0000 C 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.0881 -1.6548 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.6228 -3.4596 0.0000 C 0 0 5.9119 -4.0530 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 10 14 1 0 14 15 1 0 7 15 2 0 12 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 19 22 1 0 22 23 2 0 16 23 1 0 M END > 2170136 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.9712 0.7944 0.0000 C 0 0 -4.5457 1.1192 0.0000 C 0 0 -3.2605 1.2135 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -1.9739 1.1428 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 26 27 1 0 14 28 2 0 28 29 1 0 11 29 1 0 29 30 2 0 9 30 1 0 M END > 2170218 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -1.2496 -0.0900 0.0000 F 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 25 26 1 0 16 27 2 0 27 28 1 0 12 28 1 0 28 29 2 0 10 29 1 0 M END > 2170391 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.9664 -0.0339 0.0000 O 0 0 -4.5344 -0.3700 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 2 0 18 25 1 0 14 26 2 0 26 27 1 0 11 27 1 0 27 28 2 0 9 28 1 0 M END > 2170477 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.9494 -1.6843 0.0000 O 0 0 -3.9425 -2.3442 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 22 25 2 0 18 25 1 0 14 26 2 0 26 27 1 0 11 27 1 0 27 28 2 0 9 28 1 0 M END > 2170770 > 1 $$$$ SciTegic03261213302D 22 25 0 0 0 0 999 V2000 2.5596 -1.8140 0.0000 O 0 5 3.2186 -1.8494 0.0000 N 0 3 3.5786 -1.2961 0.0000 O 0 0 3.5921 -2.5856 0.0000 C 0 0 4.4160 -2.6293 0.0000 C 0 0 4.7900 -3.3646 0.0000 C 0 0 4.3402 -4.0563 0.0000 C 0 0 3.5164 -4.0125 0.0000 C 0 0 3.1442 -3.2752 0.0000 C 0 0 2.3189 -3.2906 0.0000 N 0 0 1.8525 -3.9648 0.0000 N 0 0 1.0915 -3.6884 0.0000 C 0 0 0.3444 -4.1181 0.0000 C 0 0 0.2215 -4.9028 0.0000 N 0 0 -0.6467 -5.0242 0.0000 O 0 0 -0.9891 -4.2829 0.0000 N 0 0 -0.3748 -3.7195 0.0000 C 0 0 -0.3847 -2.8990 0.0000 C 0 0 0.3895 -2.4679 0.0000 C 0 0 1.0623 -2.9072 0.0000 C 0 0 1.8353 -2.6446 0.0000 N 0 3 2.0307 -2.0141 0.0000 O 0 5 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 13 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 12 20 1 0 20 21 2 0 10 21 1 0 21 22 1 0 M CHG 4 1 -1 2 1 21 1 22 -1 M END > 2170802 > 1 $$$$ SciTegic03261213302D 21 24 0 0 0 0 999 V2000 2.0814 -4.6025 0.0000 O 0 5 1.8724 -3.9765 0.0000 N 0 3 1.0782 -3.7235 0.0000 C 0 0 0.3711 -4.1400 0.0000 C 0 0 -0.3879 -3.6826 0.0000 C 0 0 -0.3412 -2.8805 0.0000 C 0 0 -0.9534 -2.3402 0.0000 N 0 0 -0.6332 -1.5995 0.0000 O 0 0 0.1836 -1.6689 0.0000 N 0 0 0.3222 -2.4668 0.0000 C 0 0 1.0664 -2.9014 0.0000 C 0 0 1.8084 -2.6178 0.0000 N 0 0 2.3454 -3.3109 0.0000 N 0 0 3.1706 -3.2939 0.0000 C 0 0 3.6551 -3.9579 0.0000 C 0 0 4.4753 -3.8695 0.0000 C 0 0 4.8646 -4.4024 0.0000 Cl 0 0 4.8089 -3.1149 0.0000 C 0 0 4.3223 -2.4487 0.0000 C 0 0 4.5891 -1.8451 0.0000 Cl 0 0 3.5020 -2.5371 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 6 10 1 0 10 11 1 0 3 11 1 0 11 12 2 0 12 13 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 14 21 1 0 M CHG 2 1 -1 2 1 M END > 2171012 > 1 $$$$ SciTegic03261213302D 21 24 0 0 0 0 999 V2000 2.0814 -4.6025 0.0000 O 0 5 1.8724 -3.9765 0.0000 N 0 3 1.0782 -3.7235 0.0000 C 0 0 0.3711 -4.1400 0.0000 C 0 0 -0.3879 -3.6826 0.0000 C 0 0 -0.3412 -2.8805 0.0000 C 0 0 -0.9534 -2.3402 0.0000 N 0 0 -0.6332 -1.5995 0.0000 O 0 0 0.1836 -1.6689 0.0000 N 0 0 0.3222 -2.4668 0.0000 C 0 0 1.0664 -2.9014 0.0000 C 0 0 1.8084 -2.6178 0.0000 N 0 0 2.3454 -3.3109 0.0000 N 0 0 3.1706 -3.2939 0.0000 C 0 0 3.5020 -2.5371 0.0000 C 0 0 4.3223 -2.4487 0.0000 C 0 0 4.8089 -3.1149 0.0000 C 0 0 5.4652 -3.0442 0.0000 F 0 0 4.4753 -3.8695 0.0000 C 0 0 3.6551 -3.9579 0.0000 C 0 0 3.3879 -4.5614 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 6 10 1 0 10 11 1 0 3 11 1 0 11 12 2 0 12 13 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 14 20 1 0 20 21 1 0 M CHG 2 1 -1 2 1 M END > 2171080 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -5.2382 -7.4913 0.0000 C 0 0 -4.6684 -7.8245 0.0000 O 0 0 -3.9509 -7.4163 0.0000 C 0 0 -3.2383 -7.8318 0.0000 C 0 0 -2.5221 -7.4225 0.0000 C 0 0 -2.5185 -6.5975 0.0000 C 0 0 -1.8027 -6.1864 0.0000 O 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4562 -3.4943 0.0000 C 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 -3.2312 -6.1819 0.0000 C 0 0 -3.9474 -6.5914 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 19 20 2 0 12 20 1 0 20 21 1 0 16 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 22 28 1 0 6 29 1 0 29 30 2 0 3 30 1 0 M END > 2171120 > 1 $$$$ SciTegic03261213302D 32 35 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -2.5422 0.8060 0.0000 O 0 0 -1.9733 1.1404 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.9664 -0.0339 0.0000 O 0 0 -4.5344 -0.3700 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.9494 -1.6843 0.0000 O 0 0 -3.9425 -2.3442 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 20 23 2 0 23 24 1 0 24 25 1 0 23 26 1 0 26 27 1 0 27 28 1 0 26 29 2 0 18 29 1 0 14 30 2 0 30 31 1 0 11 31 1 0 31 32 2 0 9 32 1 0 M END > 2171744 > 1 $$$$ SciTegic03261213302D 20 23 0 0 0 0 999 V2000 4.5920 -4.7401 0.0000 Cl 0 0 4.3132 -4.1418 0.0000 C 0 0 4.7865 -3.4660 0.0000 C 0 0 4.4380 -2.7181 0.0000 C 0 0 4.8166 -2.1775 0.0000 Cl 0 0 3.6160 -2.6461 0.0000 C 0 0 3.1444 -3.3201 0.0000 C 0 0 3.4912 -4.0698 0.0000 C 0 0 2.3191 -3.3064 0.0000 N 0 0 1.8369 -3.9535 0.0000 N 0 0 1.0631 -3.6926 0.0000 C 0 0 0.3912 -4.1333 0.0000 C 0 0 -0.3840 -3.7038 0.0000 C 0 0 -0.3759 -2.8831 0.0000 C 0 0 -0.9914 -2.3211 0.0000 N 0 0 -0.6506 -1.5790 0.0000 O 0 0 0.2181 -1.6985 0.0000 N 0 0 0.3426 -2.4831 0.0000 C 0 0 1.0906 -2.9112 0.0000 C 0 0 1.8513 -2.6331 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 2 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 11 19 1 0 19 20 2 0 9 20 1 0 M END > 2172453 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -0.5181 -1.3220 0.0000 O 0 0 -1.0881 -1.6547 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.8091 -0.4198 0.0000 O 0 0 -2.5258 -0.0103 0.0000 C 0 0 -2.5313 0.8147 0.0000 C 0 0 -3.2485 1.2225 0.0000 C 0 0 -3.9602 0.8053 0.0000 C 0 0 -3.9547 -0.0196 0.0000 C 0 0 -3.2376 -0.4274 0.0000 C 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 2 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 2 0 17 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 M END > 2173040 > 1 $$$$ SciTegic03261213302D 18 20 0 0 0 0 999 V2000 2.1078 -4.7453 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 3.7243 -5.0801 0.0000 C 0 0 4.5326 -5.2474 0.0000 C 0 0 4.7916 -6.0307 0.0000 C 0 0 5.5994 -6.1980 0.0000 C 0 0 6.1482 -5.5820 0.0000 C 0 0 5.8892 -4.7988 0.0000 C 0 0 5.0813 -4.6315 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 3 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 1 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 M END > 2175350 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 5.9946 -2.9615 0.0000 C 0 0 5.6211 -3.5057 0.0000 O 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7173 0.0000 Cl 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 S 0 0 -1.8104 -1.2504 0.0000 N 0 0 -1.8168 -0.4249 0.0000 C 0 0 -1.2478 -0.0906 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2605 1.2134 0.0000 C 0 0 -3.9711 0.7944 0.0000 C 0 0 -3.9635 -0.0305 0.0000 N 0 0 -3.2454 -0.4364 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 6 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 15 28 2 0 28 29 1 0 12 29 1 0 29 30 2 0 10 30 1 0 M END > 2179305 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 S 0 0 -1.8104 -1.2504 0.0000 N 0 0 -1.8168 -0.4249 0.0000 C 0 0 -1.2478 -0.0906 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2605 1.2135 0.0000 C 0 0 -3.9712 0.7944 0.0000 C 0 0 -3.9636 -0.0305 0.0000 N 0 0 -3.2454 -0.4364 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 16 29 2 0 29 30 1 0 12 30 1 0 30 31 2 0 10 31 1 0 M END > 2179419 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 2.6666 -3.4045 0.0000 C 0 0 3.2051 -3.5164 0.0000 O 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.7119 -3.9772 0.0000 Cl 0 0 4.5292 -5.2528 0.0000 C 0 0 5.1751 -5.3881 0.0000 Cl 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 3 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 2182100 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 5.1752 -5.3881 0.0000 C 0 0 4.5292 -5.2529 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.7315 -6.1906 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.7118 -3.9772 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 2 8 1 0 8 9 1 0 6 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 2182178 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 5.5418 -6.0510 0.0000 C 0 0 5.3367 -5.4236 0.0000 O 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.7315 -6.1906 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.7118 -3.9772 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 3 9 1 0 9 10 1 0 7 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 2183573 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 3.6491 -3.0241 0.0000 C 0 0 3.2083 -3.5153 0.0000 O 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 5.1751 -5.3881 0.0000 Cl 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 3 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 2183683 > 1 $$$$ SciTegic03261213302D 19 21 0 0 0 0 999 V2000 5.9814 0.1010 0.0000 Cl 0 0 5.6483 -0.4687 0.0000 C 0 0 6.0569 -1.1854 0.0000 C 0 0 5.6405 -1.8976 0.0000 C 0 0 4.8156 -1.8931 0.0000 C 0 0 4.3975 -2.6049 0.0000 O 0 0 3.5721 -2.5992 0.0000 C 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 4.4070 -1.1764 0.0000 C 0 0 4.8233 -0.4642 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 11 16 1 0 16 17 2 0 9 17 1 0 5 18 1 0 18 19 2 0 2 19 1 0 M END > 2184509 > 1 $$$$ SciTegic03261213302D 19 21 0 0 0 0 999 V2000 6.2469 -6.3274 0.0000 Cl 0 0 5.6004 -6.1949 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 4.2447 -6.6463 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 5 18 1 0 18 19 2 0 2 19 1 0 M END > 2185553 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 3.5230 -8.5422 0.0000 C 0 0 3.9600 -8.0476 0.0000 C 0 0 3.6981 -7.2649 0.0000 O 0 0 4.2447 -6.6463 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 2185737 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 3.9076 -7.8908 0.0000 C 0 0 3.6982 -7.2650 0.0000 C 0 0 3.0513 -7.1335 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 5.7778 -4.9185 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 4 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 2186721 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 6.2470 -6.3275 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.8067 -7.1401 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 5 18 1 0 18 19 1 0 18 20 2 0 2 20 1 0 M END > 2187411 > 1 $$$$ SciTegic03261213302D 20 23 0 0 0 0 999 V2000 3.8190 -5.8375 0.0000 C 0 0 3.1720 -5.7008 0.0000 C 0 0 2.9156 -4.9076 0.0000 C 0 0 2.1079 -4.7395 0.0000 C 0 0 1.5564 -5.3647 0.0000 N 0 0 1.8149 -6.1482 0.0000 C 0 0 1.2654 -6.7635 0.0000 C 0 0 1.5238 -7.5470 0.0000 C 0 0 2.3315 -7.7151 0.0000 C 0 0 2.8810 -7.0997 0.0000 C 0 0 2.6226 -6.3162 0.0000 C 0 0 1.8466 -3.9548 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8516 -2.6403 0.0000 N 0 0 1.0677 -2.8907 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3530 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 2 11 1 0 6 11 1 0 4 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 2208696 > 1 $$$$ SciTegic03261213302D 20 23 0 0 0 0 999 V2000 -0.1275 -6.3831 0.0000 C 0 0 0.4992 -6.1691 0.0000 C 0 0 1.1642 -6.6368 0.0000 S 0 0 1.8291 -6.1500 0.0000 C 0 0 2.6404 -6.3249 0.0000 N 0 0 3.1940 -5.6950 0.0000 C 0 0 2.9331 -4.9123 0.0000 N 0 0 2.1123 -4.7406 0.0000 C 0 0 1.5681 -5.3674 0.0000 C 0 0 0.7442 -5.3769 0.0000 C 0 0 0.3480 -4.8463 0.0000 C 0 0 1.8479 -3.9557 0.0000 N 0 0 2.3352 -3.2938 0.0000 N 0 0 1.8529 -2.6394 0.0000 N 0 0 1.0679 -2.8901 0.0000 C 0 0 0.3541 -2.4668 0.0000 C 0 0 -0.3707 -2.8886 0.0000 C 0 0 -0.3717 -3.7136 0.0000 C 0 0 0.3523 -4.1369 0.0000 C 0 0 1.0671 -3.7151 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 2 10 2 0 10 11 1 0 8 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 2211512 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -1.0856 -2.4832 0.0000 N 0 0 -1.7971 -2.9015 0.0000 C 0 0 -1.7915 -3.5615 0.0000 O 0 0 -2.5154 -2.4949 0.0000 N 0 0 -3.2269 -2.9134 0.0000 C 0 0 -3.9455 -2.5081 0.0000 C 0 0 -4.6558 -2.9278 0.0000 C 0 0 -4.6476 -3.7527 0.0000 C 0 0 -3.9290 -4.1580 0.0000 C 0 0 -3.2188 -3.7384 0.0000 C 0 0 -3.9190 -4.9833 0.0000 N 0 3 -3.3437 -5.3068 0.0000 O 0 0 -4.4866 -5.3200 0.0000 O 0 5 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 16 18 1 0 18 19 2 0 18 20 1 0 7 21 2 0 21 22 1 0 22 23 2 0 2 23 1 0 5 23 1 0 M CHG 2 18 1 20 -1 M END > 2220072 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8232 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2273 -2.9121 0.0000 C 0 0 -3.9444 -2.5043 0.0000 C 0 0 -3.9498 -1.6794 0.0000 C 0 0 -3.2381 -1.2622 0.0000 C 0 0 -2.5210 -1.6699 0.0000 C 0 0 -3.2418 -0.4368 0.0000 N 0 3 -2.6720 -0.1038 0.0000 O 0 0 -3.8151 -0.1096 0.0000 O 0 5 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 M CHG 2 20 1 22 -1 M END > 2233644 > 1 $$$$ SciTegic03261213302D 19 21 0 0 0 0 999 V2000 1.9800 -6.1768 0.0000 Cl 0 0 2.6260 -6.3115 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 4.4230 -5.3725 0.0000 Cl 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 M END > 2251018 > 1 $$$$ SciTegic03261213302D 19 21 0 0 0 0 999 V2000 1.9800 -6.1768 0.0000 F 0 0 2.6260 -6.3115 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 4.4230 -5.3725 0.0000 Cl 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 M END > 2251020 > 1 $$$$ SciTegic03261213302D 21 24 0 0 0 0 999 V2000 2.9163 -4.9080 0.0000 C 0 0 2.1066 -4.7400 0.0000 O 0 0 1.8466 -3.9549 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8515 -2.6404 0.0000 N 0 0 1.0676 -2.8907 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 3.1762 -5.6930 0.0000 C 0 0 2.6206 -6.3145 0.0000 C 0 0 2.8830 -7.0967 0.0000 C 0 0 3.7010 -7.2575 0.0000 C 0 0 4.2471 -6.6392 0.0000 C 0 0 5.0556 -6.8032 0.0000 C 0 0 5.6017 -6.1849 0.0000 C 0 0 5.3394 -5.4027 0.0000 C 0 0 4.5309 -5.2387 0.0000 C 0 0 3.9848 -5.8570 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 1 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 12 21 1 0 16 21 1 0 M END > 2251102 > 1 $$$$ SciTegic03261213302D 20 23 0 0 0 0 999 V2000 2.0814 -4.6025 0.0000 O 0 5 1.8724 -3.9765 0.0000 N 0 3 1.0782 -3.7235 0.0000 C 0 0 0.3711 -4.1400 0.0000 C 0 0 -0.3879 -3.6826 0.0000 C 0 0 -0.3412 -2.8805 0.0000 C 0 0 -0.9534 -2.3402 0.0000 N 0 0 -0.6332 -1.5995 0.0000 O 0 0 0.1836 -1.6689 0.0000 N 0 0 0.3222 -2.4668 0.0000 C 0 0 1.0664 -2.9014 0.0000 C 0 0 1.8084 -2.6178 0.0000 N 0 0 2.3454 -3.3109 0.0000 N 0 0 3.1706 -3.2939 0.0000 C 0 0 3.6551 -3.9579 0.0000 C 0 0 4.4753 -3.8695 0.0000 C 0 0 4.8089 -3.1149 0.0000 C 0 0 5.4652 -3.0442 0.0000 F 0 0 4.3223 -2.4487 0.0000 C 0 0 3.5020 -2.5371 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 6 10 1 0 10 11 1 0 3 11 1 0 11 12 2 0 12 13 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 14 20 1 0 M CHG 2 1 -1 2 1 M END > 2256849 > 1 $$$$ SciTegic03261213302D 17 19 0 0 0 0 999 V2000 2.7387 -6.1890 0.0000 Cl 0 0 3.1767 -5.6953 0.0000 C 0 0 3.9850 -5.8610 0.0000 C 0 0 4.5324 -5.2439 0.0000 C 0 0 4.2718 -4.4612 0.0000 C 0 0 3.4636 -4.2956 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 M END > 2259230 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 7.4244 -3.0601 0.0000 C 0 0 6.9857 -3.5531 0.0000 O 0 0 7.2448 -4.3368 0.0000 C 0 0 8.0530 -4.5024 0.0000 C 0 0 8.3137 -5.2851 0.0000 C 0 0 7.7661 -5.9022 0.0000 C 0 0 6.9581 -5.7366 0.0000 C 0 0 6.6972 -4.9538 0.0000 C 0 0 5.8884 -4.7898 0.0000 N 0 0 5.3413 -5.4080 0.0000 C 0 0 5.5510 -6.0338 0.0000 O 0 0 4.5325 -5.2439 0.0000 C 0 0 3.9849 -5.8610 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.4636 -4.2956 0.0000 C 0 0 4.2718 -4.4613 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 15 26 1 0 26 27 2 0 12 27 1 0 M END > 2259427 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 -1.8047 -8.4964 0.0000 C 0 0 -1.8041 -7.8364 0.0000 C 0 0 -2.5182 -7.4233 0.0000 C 0 0 -2.5176 -6.5983 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.8003 -5.3609 0.0000 N 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -1.0886 -6.5995 0.0000 C 0 0 -1.0893 -7.4245 0.0000 C 0 0 -0.5180 -7.7550 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 13 18 1 0 18 19 1 0 5 20 1 0 20 21 2 0 2 21 1 0 21 22 1 0 M END > 2260007 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -1.0856 -2.4832 0.0000 N 0 0 -1.7971 -2.9015 0.0000 C 0 0 -1.7915 -3.5615 0.0000 O 0 0 -2.5154 -2.4949 0.0000 N 0 0 -3.2269 -2.9134 0.0000 C 0 0 -3.9455 -2.5081 0.0000 C 0 0 -4.6558 -2.9278 0.0000 C 0 0 -4.6476 -3.7527 0.0000 C 0 0 -5.2157 -4.0883 0.0000 Br 0 0 -3.9290 -4.1580 0.0000 C 0 0 -3.2188 -3.7384 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 12 18 1 0 7 19 2 0 19 20 1 0 20 21 2 0 2 21 1 0 5 21 1 0 M END > 2260112 > 1 $$$$ SciTegic03261213302D 18 19 0 0 0 0 999 V2000 2.0595 -4.5941 0.0000 C 0 0 1.8517 -3.9653 0.0000 N 0 0 2.3348 -3.2914 0.0000 N 0 0 1.8520 -2.6373 0.0000 N 0 0 1.0672 -2.8887 0.0000 C 0 0 0.3529 -2.4660 0.0000 C 0 0 -0.3716 -2.8883 0.0000 C 0 0 -1.0923 -2.4804 0.0000 N 0 0 -1.8063 -2.9001 0.0000 C 0 0 -1.8007 -3.5623 0.0000 O 0 0 -2.5270 -2.4923 0.0000 N 0 0 -3.2409 -2.9121 0.0000 C 0 0 -3.8172 -2.5860 0.0000 C 0 0 -3.8116 -3.2481 0.0000 C 0 0 -3.2354 -3.5743 0.0000 C 0 0 -0.3718 -3.7133 0.0000 C 0 0 0.3525 -4.1360 0.0000 C 0 0 1.0670 -3.7137 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 7 16 2 0 16 17 1 0 17 18 2 0 2 18 1 0 5 18 1 0 M END > 2260151 > 1 $$$$ SciTegic03261213302D 17 19 0 0 0 0 999 V2000 5.1790 -5.3764 0.0000 Cl 0 0 4.5324 -5.2439 0.0000 C 0 0 3.9850 -5.8610 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.4636 -4.2956 0.0000 C 0 0 4.2718 -4.4612 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 5 16 1 0 16 17 2 0 2 17 1 0 M END > 2260423 > 1 $$$$ SciTegic03261213302D 17 19 0 0 0 0 999 V2000 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 1 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 M END > 2260878 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 -5.2363 -6.4975 0.0000 C 0 0 -4.6627 -6.1711 0.0000 C 0 0 -3.9502 -6.5879 0.0000 O 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1858 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0844 -4.9498 0.0000 N 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -2.5129 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 14 19 1 0 19 20 1 0 7 21 1 0 21 22 2 0 4 22 1 0 M END > 2262066 > 1 $$$$ SciTegic03261213302D 18 20 0 0 0 0 999 V2000 3.8980 -7.8904 0.0000 Br 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 16 1 0 11 16 1 0 5 17 1 0 17 18 2 0 2 18 1 0 M END > 2264425 > 1 $$$$ SciTegic03261213302D 18 20 0 0 0 0 999 V2000 3.8980 -7.8904 0.0000 Cl 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 16 1 0 11 16 1 0 5 17 1 0 17 18 2 0 2 18 1 0 M END > 2264482 > 1 $$$$ SciTegic03261213302D 18 20 0 0 0 0 999 V2000 4.4230 -5.3725 0.0000 F 0 0 3.9833 -5.8647 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 M END > 2264633 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 6.2389 -6.3447 0.0000 C 0 0 5.5932 -6.2082 0.0000 C 0 0 5.3367 -5.4236 0.0000 O 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.7118 -3.9772 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 7 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 2264773 > 1 $$$$ SciTegic03261213302D 21 24 0 0 0 0 999 V2000 4.4043 -5.3498 0.0000 Br 0 0 3.9700 -5.8445 0.0000 C 0 0 4.2393 -6.6334 0.0000 C 0 0 3.6870 -7.2464 0.0000 C 0 0 3.7779 -8.0606 0.0000 O 0 0 3.0456 -8.4026 0.0000 C 0 0 2.4838 -7.7994 0.0000 O 0 0 2.8832 -7.0842 0.0000 C 0 0 2.6119 -6.3050 0.0000 C 0 0 3.1662 -5.6822 0.0000 C 0 0 2.9073 -4.9007 0.0000 C 0 0 2.1012 -4.7335 0.0000 O 0 0 1.8425 -3.9519 0.0000 N 0 0 2.3266 -3.2938 0.0000 N 0 0 1.8473 -2.6433 0.0000 N 0 0 1.0669 -2.8926 0.0000 C 0 0 0.3573 -2.4718 0.0000 C 0 0 -0.3632 -2.8910 0.0000 C 0 0 -0.3641 -3.7111 0.0000 C 0 0 0.3556 -4.1319 0.0000 C 0 0 1.0661 -3.7126 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 4 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 2265278 > 1 $$$$ SciTegic03261213302D 23 27 0 0 0 0 999 V2000 2.1078 -4.7453 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 3.5198 -4.3524 0.0000 N 0 0 4.2326 -4.7511 0.0000 N 0 0 4.0626 -5.5650 0.0000 C 0 0 4.4033 -6.3090 0.0000 S 0 0 3.8082 -6.8706 0.0000 C 0 0 3.0736 -6.4676 0.0000 N 0 0 3.2523 -5.6668 0.0000 N 0 0 3.9130 -7.6892 0.0000 C 0 0 3.3578 -8.2863 0.0000 C 0 0 3.7677 -9.0023 0.0000 C 0 0 4.5753 -8.8338 0.0000 C 0 0 4.6646 -8.0136 0.0000 S 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 2 9 1 0 5 9 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 10 14 1 0 1 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 2266604 > 1 $$$$ SciTegic03261213302D 25 29 0 0 0 0 999 V2000 3.8928 -7.6962 0.0000 C 0 0 4.6496 -8.0257 0.0000 C 0 0 4.7444 -8.8452 0.0000 C 0 0 5.5014 -9.1730 0.0000 C 0 0 6.1638 -8.6812 0.0000 C 0 0 6.0691 -7.8617 0.0000 C 0 0 5.3121 -7.5339 0.0000 C 0 0 3.7994 -6.8775 0.0000 C 0 0 3.0757 -6.4683 0.0000 N 0 0 3.2513 -5.6533 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5308 -4.3571 0.0000 N 0 0 4.2342 -4.7752 0.0000 N 0 0 4.0643 -5.5755 0.0000 C 0 0 4.4079 -6.3326 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 1 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 11 22 2 0 22 23 1 0 23 24 2 0 10 24 1 0 24 25 1 0 8 25 1 0 M END > 2266634 > 1 $$$$ SciTegic03261213302D 28 33 0 0 1 0 999 V2000 2.1065 -4.7400 0.0000 C 0 0 2.9147 -4.9077 0.0000 C 0 0 3.5328 -4.3493 0.0000 N 0 0 4.2469 -4.7487 0.0000 N 0 0 4.0767 -5.5641 0.0000 C 0 0 4.4179 -6.3096 0.0000 S 0 0 3.8189 -6.8599 0.0000 C 0 0 3.0856 -6.4684 0.0000 N 0 0 3.2647 -5.6661 0.0000 N 0 0 3.9233 -7.6803 0.0000 C 0 0 3.2681 -8.1816 0.0000 C 0 0 3.3806 -9.0077 0.0000 O 0 0 4.1424 -9.3243 0.0000 C 0 0 4.2488 -10.1424 0.0000 C 0 0 5.0106 -10.4591 0.0000 C 0 0 5.6658 -9.9577 0.0000 C 0 0 5.5594 -9.1397 0.0000 C 0 0 4.7976 -8.8230 0.0000 C 0 0 4.6912 -8.0049 0.0000 O 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8515 -2.6403 0.0000 N 0 0 1.0677 -2.8906 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7129 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 2 9 1 0 5 9 1 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 18 19 1 0 10 19 1 0 1 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 M END > 2266664 > 1 $$$$ SciTegic03261213302D 25 29 0 0 0 0 999 V2000 2.1043 -4.7372 0.0000 C 0 0 2.9111 -4.9045 0.0000 C 0 0 3.5229 -4.3489 0.0000 N 0 0 4.2259 -4.7516 0.0000 N 0 0 4.0672 -5.5576 0.0000 C 0 0 4.5677 -6.2161 0.0000 S 0 0 4.2329 -6.9819 0.0000 C 0 0 3.4162 -7.0768 0.0000 C 0 0 2.9145 -6.4083 0.0000 N 0 0 3.2505 -5.6525 0.0000 N 0 0 3.0905 -7.8352 0.0000 C 0 0 2.2711 -7.9324 0.0000 C 0 0 1.9456 -8.6905 0.0000 C 0 0 2.4394 -9.3514 0.0000 C 0 0 3.2586 -9.2543 0.0000 C 0 0 3.5841 -8.4962 0.0000 C 0 0 1.8449 -3.9536 0.0000 N 0 0 2.3304 -3.2938 0.0000 N 0 0 1.8497 -2.6416 0.0000 N 0 0 1.0674 -2.8914 0.0000 C 0 0 0.3559 -2.4696 0.0000 C 0 0 -0.3666 -2.8900 0.0000 C 0 0 -0.3674 -3.7122 0.0000 C 0 0 0.3541 -4.1341 0.0000 C 0 0 1.0665 -3.7137 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 2 10 1 0 5 10 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 1 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 2266728 > 1 $$$$ SciTegic03261213302D 24 28 0 0 0 0 999 V2000 2.1078 -4.7453 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.5198 -4.3525 0.0000 N 0 0 4.2326 -4.7512 0.0000 N 0 0 4.0627 -5.5650 0.0000 C 0 0 4.4033 -6.3090 0.0000 S 0 0 3.8083 -6.8707 0.0000 C 0 0 3.0737 -6.4677 0.0000 N 0 0 3.2524 -5.6669 0.0000 N 0 0 3.9131 -7.6893 0.0000 C 0 0 3.2981 -8.2351 0.0000 C 0 0 3.4642 -9.0432 0.0000 C 0 0 4.2471 -9.3033 0.0000 C 0 0 4.8639 -8.7554 0.0000 C 0 0 4.6978 -7.9474 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 2 9 1 0 5 9 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 1 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 2266930 > 1 $$$$ SciTegic03261213302D 26 30 0 0 0 0 999 V2000 4.6497 -8.0257 0.0000 C 0 0 3.8928 -7.6962 0.0000 C 0 0 3.7994 -6.8775 0.0000 C 0 0 3.0757 -6.4682 0.0000 N 0 0 3.2513 -5.6533 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5308 -4.3571 0.0000 N 0 0 4.2342 -4.7752 0.0000 N 0 0 4.0643 -5.5755 0.0000 C 0 0 4.4079 -6.3326 0.0000 S 0 0 4.7433 -8.8458 0.0000 C 0 0 5.4992 -9.1762 0.0000 C 0 0 5.5911 -9.9960 0.0000 C 0 0 4.9271 -10.4854 0.0000 C 0 0 4.1711 -10.1552 0.0000 C 0 0 4.0792 -9.3353 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 16 1 0 11 16 1 0 6 17 2 0 17 18 1 0 18 19 2 0 5 19 1 0 19 20 1 0 3 20 1 0 1 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 M END > 2267098 > 1 $$$$ SciTegic03261213302D 26 30 0 0 0 0 999 V2000 3.8929 -7.6963 0.0000 C 0 0 4.6497 -8.0258 0.0000 O 0 0 4.7434 -8.8459 0.0000 C 0 0 5.4993 -9.1764 0.0000 C 0 0 5.5913 -9.9962 0.0000 C 0 0 4.9272 -10.4857 0.0000 C 0 0 4.1712 -10.1554 0.0000 C 0 0 4.0792 -9.3355 0.0000 C 0 0 3.7995 -6.8776 0.0000 C 0 0 3.0758 -6.4683 0.0000 N 0 0 3.2513 -5.6534 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5309 -4.3571 0.0000 N 0 0 4.2343 -4.7752 0.0000 N 0 0 4.0644 -5.5756 0.0000 C 0 0 4.4080 -6.3327 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 1 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 12 23 2 0 23 24 1 0 24 25 2 0 11 25 1 0 25 26 1 0 9 26 1 0 M END > 2267269 > 1 $$$$ SciTegic03261213302D 24 28 0 0 0 0 999 V2000 2.1075 -4.7450 0.0000 C 0 0 2.9156 -4.9124 0.0000 C 0 0 3.5192 -4.3522 0.0000 N 0 0 4.2319 -4.7509 0.0000 N 0 0 4.0620 -5.5645 0.0000 C 0 0 4.4025 -6.3083 0.0000 S 0 0 3.8076 -6.8699 0.0000 C 0 0 3.0732 -6.4670 0.0000 N 0 0 3.2518 -5.6663 0.0000 N 0 0 3.9124 -7.6884 0.0000 C 0 0 3.2976 -8.2340 0.0000 C 0 0 3.4636 -9.0419 0.0000 C 0 0 4.2463 -9.3020 0.0000 N 0 0 4.8630 -8.7542 0.0000 C 0 0 4.6969 -7.9463 0.0000 C 0 0 1.8484 -3.9630 0.0000 N 0 0 2.3296 -3.2914 0.0000 N 0 0 1.8487 -2.6396 0.0000 N 0 0 1.0666 -2.8902 0.0000 C 0 0 0.3549 -2.4689 0.0000 C 0 0 -0.3670 -2.8898 0.0000 C 0 0 -0.3672 -3.7118 0.0000 C 0 0 0.3545 -4.1331 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 2 9 1 0 5 9 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 1 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 2267306 > 1 $$$$ SciTegic03261213302D 26 30 0 0 0 0 999 V2000 5.8980 -7.9545 0.0000 C 0 0 5.3149 -7.6451 0.0000 O 0 0 4.6150 -8.0828 0.0000 C 0 0 4.6448 -8.9073 0.0000 C 0 0 3.9458 -9.3453 0.0000 C 0 0 3.2169 -8.9589 0.0000 C 0 0 3.1870 -8.1345 0.0000 C 0 0 3.8882 -7.6981 0.0000 C 0 0 3.7994 -6.8775 0.0000 C 0 0 3.0757 -6.4683 0.0000 N 0 0 3.2513 -5.6533 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5308 -4.3571 0.0000 N 0 0 4.2342 -4.7752 0.0000 N 0 0 4.0643 -5.5756 0.0000 C 0 0 4.4079 -6.3327 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 12 23 2 0 23 24 1 0 24 25 2 0 11 25 1 0 25 26 1 0 9 26 1 0 M END > 2267489 > 1 $$$$ SciTegic03261213302D 24 28 0 0 0 0 999 V2000 2.1075 -4.7450 0.0000 C 0 0 2.9156 -4.9124 0.0000 C 0 0 3.5192 -4.3522 0.0000 N 0 0 4.2319 -4.7509 0.0000 N 0 0 4.0620 -5.5645 0.0000 C 0 0 4.4025 -6.3083 0.0000 S 0 0 3.8076 -6.8699 0.0000 C 0 0 3.0732 -6.4670 0.0000 N 0 0 3.2518 -5.6663 0.0000 N 0 0 3.9124 -7.6884 0.0000 C 0 0 3.2976 -8.2340 0.0000 C 0 0 3.4636 -9.0419 0.0000 N 0 0 4.2463 -9.3020 0.0000 C 0 0 4.8630 -8.7542 0.0000 C 0 0 4.6969 -7.9463 0.0000 N 0 0 1.8484 -3.9630 0.0000 N 0 0 2.3296 -3.2914 0.0000 N 0 0 1.8487 -2.6396 0.0000 N 0 0 1.0666 -2.8902 0.0000 C 0 0 0.3549 -2.4689 0.0000 C 0 0 -0.3670 -2.8898 0.0000 C 0 0 -0.3672 -3.7118 0.0000 C 0 0 0.3545 -4.1331 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 2 9 1 0 5 9 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 1 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 2267631 > 1 $$$$ SciTegic03261213302D 23 27 0 0 0 0 999 V2000 2.1078 -4.7454 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 3.5199 -4.3525 0.0000 N 0 0 4.2327 -4.7512 0.0000 N 0 0 4.0627 -5.5650 0.0000 C 0 0 4.4033 -6.3091 0.0000 S 0 0 3.8083 -6.8707 0.0000 C 0 0 3.0737 -6.4678 0.0000 N 0 0 3.2524 -5.6669 0.0000 N 0 0 3.9131 -7.6894 0.0000 C 0 0 3.3579 -8.2865 0.0000 O 0 0 3.7678 -9.0025 0.0000 C 0 0 4.5754 -8.8340 0.0000 C 0 0 4.6646 -8.0138 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 2 9 1 0 5 9 1 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 10 14 2 0 1 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 2268119 > 1 $$$$ SciTegic03261213302D 28 33 0 0 0 0 999 V2000 2.1065 -4.7400 0.0000 C 0 0 2.9147 -4.9077 0.0000 C 0 0 3.5328 -4.3493 0.0000 N 0 0 4.2469 -4.7487 0.0000 N 0 0 4.0767 -5.5641 0.0000 C 0 0 4.4179 -6.3096 0.0000 S 0 0 3.8189 -6.8599 0.0000 C 0 0 3.0856 -6.4684 0.0000 N 0 0 3.2647 -5.6661 0.0000 N 0 0 3.9233 -7.6803 0.0000 C 0 0 3.2681 -8.1816 0.0000 C 0 0 3.3806 -9.0077 0.0000 C 0 0 4.1424 -9.3243 0.0000 C 0 0 4.2488 -10.1424 0.0000 O 0 0 5.0106 -10.4591 0.0000 C 0 0 5.6658 -9.9577 0.0000 C 0 0 5.5594 -9.1397 0.0000 O 0 0 4.7976 -8.8230 0.0000 C 0 0 4.6912 -8.0049 0.0000 C 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8515 -2.6403 0.0000 N 0 0 1.0677 -2.8906 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7129 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 2 9 1 0 5 9 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 18 19 2 0 10 19 1 0 1 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 M END > 2268314 > 1 $$$$ SciTegic03261213302D 26 30 0 0 0 0 999 V2000 5.3411 -5.4079 0.0000 C 0 0 4.5323 -5.2438 0.0000 C 0 0 3.9847 -5.8609 0.0000 C 0 0 3.1766 -5.6952 0.0000 C 0 0 2.9160 -4.9126 0.0000 C 0 0 2.1077 -4.7452 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.4635 -4.2955 0.0000 C 0 0 4.2717 -4.4612 0.0000 C 0 0 5.8882 -4.7898 0.0000 N 0 0 5.7016 -3.9921 0.0000 N 0 0 6.4001 -3.5818 0.0000 N 0 0 7.0209 -4.1194 0.0000 C 0 0 7.8410 -4.0117 0.0000 C 0 0 8.3395 -4.6825 0.0000 C 0 0 8.0166 -5.4386 0.0000 C 0 0 7.1873 -5.5424 0.0000 C 0 0 6.6981 -4.8755 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 5 16 1 0 16 17 2 0 2 17 1 0 1 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 2270276 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 5.5418 -6.0510 0.0000 C 0 0 5.3367 -5.4236 0.0000 O 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.7315 -6.1906 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.8209 -3.8528 0.0000 C 0 0 4.6140 -3.2260 0.0000 C 0 0 5.4671 -3.9869 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 3 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 7 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 2273142 > 1 $$$$ SciTegic03261213302D 19 21 0 0 0 0 999 V2000 1.6663 -5.2379 0.0000 O 0 0 2.1062 -4.7459 0.0000 S 0 0 2.3122 -5.3729 0.0000 O 0 0 2.9141 -4.9150 0.0000 N 0 0 3.1212 -5.7176 0.0000 C 0 0 3.8708 -6.0621 0.0000 C 0 0 4.6075 -5.6907 0.0000 C 0 0 4.7765 -4.8832 0.0000 C 0 0 4.2505 -4.2477 0.0000 C 0 0 3.4257 -4.2626 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 4 10 1 0 2 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 M END > 2274099 > 1 $$$$ SciTegic03261213302D 27 32 0 0 0 0 999 V2000 2.1028 -4.7356 0.0000 C 0 0 2.9086 -4.9027 0.0000 C 0 0 3.5248 -4.3461 0.0000 N 0 0 4.2369 -4.7443 0.0000 N 0 0 4.0671 -5.5572 0.0000 C 0 0 4.4072 -6.3005 0.0000 S 0 0 3.8101 -6.8493 0.0000 C 0 0 3.0790 -6.4588 0.0000 N 0 0 3.2576 -5.6589 0.0000 N 0 0 3.9172 -7.6668 0.0000 C 0 0 3.2643 -8.1649 0.0000 C 0 0 3.3672 -8.9934 0.0000 C 0 0 4.1330 -9.3036 0.0000 C 0 0 4.4078 -10.0766 0.0000 O 0 0 5.2329 -10.0518 0.0000 C 0 0 5.4589 -9.2747 0.0000 O 0 0 4.7859 -8.8055 0.0000 C 0 0 4.6891 -7.9849 0.0000 C 0 0 1.8437 -3.9529 0.0000 N 0 0 2.3287 -3.2938 0.0000 N 0 0 1.8487 -2.6424 0.0000 N 0 0 1.0672 -2.8919 0.0000 C 0 0 0.3565 -2.4705 0.0000 C 0 0 -0.3651 -2.8905 0.0000 C 0 0 -0.3659 -3.7117 0.0000 C 0 0 0.3547 -4.1332 0.0000 C 0 0 1.0663 -3.7132 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 2 9 1 0 5 9 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 13 17 1 0 17 18 2 0 10 18 1 0 1 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 M END > 2276224 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 5.5418 -6.0510 0.0000 C 0 0 5.3367 -5.4236 0.0000 O 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.8221 -3.8539 0.0000 C 0 0 4.6165 -3.2268 0.0000 C 0 0 5.4681 -3.9894 0.0000 C 0 0 5.2624 -3.3623 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 6 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 2279716 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 3.7942 -7.1437 0.0000 C 0 0 4.2350 -6.6525 0.0000 O 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 3.2083 -3.5153 0.0000 O 0 0 3.6491 -3.0241 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 5.1751 -5.3881 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 2 0 3 10 1 0 10 11 1 0 5 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 2280327 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 4.6140 -3.2260 0.0000 C 0 0 4.8209 -3.8528 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.6224 -6.3150 0.0000 O 0 0 2.8292 -6.9419 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 2 0 3 10 1 0 9 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 2281402 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 6.3338 -8.3841 0.0000 C 0 0 6.1249 -7.7579 0.0000 C 0 0 5.3165 -7.5928 0.0000 C 0 0 5.0554 -6.8103 0.0000 C 0 0 5.6026 -6.1928 0.0000 C 0 0 6.4108 -6.3580 0.0000 C 0 0 6.6719 -7.1404 0.0000 C 0 0 5.3412 -5.4097 0.0000 S 0 0 5.7791 -4.9159 0.0000 O 0 0 5.9879 -5.5420 0.0000 O 0 0 4.5327 -5.2440 0.0000 N 0 0 3.9850 -5.8611 0.0000 C 0 0 3.1768 -5.6954 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 3.4638 -4.2956 0.0000 C 0 0 4.2719 -4.4613 0.0000 C 0 0 2.1078 -4.7454 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 2284487 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 5.5495 -6.0360 0.0000 O 0 0 5.3411 -5.4097 0.0000 S 0 0 5.9876 -5.5426 0.0000 O 0 0 5.8894 -4.7927 0.0000 C 0 0 6.6980 -4.9583 0.0000 C 0 0 7.2469 -4.3424 0.0000 C 0 0 8.0547 -4.5097 0.0000 C 0 0 8.3138 -5.2930 0.0000 C 0 0 7.7650 -5.9090 0.0000 C 0 0 6.9572 -5.7417 0.0000 C 0 0 4.5326 -5.2439 0.0000 N 0 0 3.9850 -5.8611 0.0000 C 0 0 3.1768 -5.6954 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 3.4637 -4.2956 0.0000 C 0 0 4.2718 -4.4613 0.0000 C 0 0 2.1078 -4.7454 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 2 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 2285456 > 1 $$$$ SciTegic03261213302D 22 25 0 0 0 0 999 V2000 1.6641 -5.2332 0.0000 O 0 0 2.1050 -4.7404 0.0000 S 0 0 2.3112 -5.3687 0.0000 O 0 0 2.9144 -4.9100 0.0000 C 0 0 3.4647 -4.2954 0.0000 C 0 0 4.2796 -4.4712 0.0000 C 0 0 4.5366 -5.2552 0.0000 C 0 0 5.3440 -5.4243 0.0000 O 0 0 5.6010 -6.2083 0.0000 C 0 0 5.0507 -6.8229 0.0000 C 0 0 4.2432 -6.6537 0.0000 O 0 0 3.9862 -5.8698 0.0000 C 0 0 3.1788 -5.7006 0.0000 C 0 0 1.8466 -3.9548 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8516 -2.6403 0.0000 N 0 0 1.0676 -2.8907 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3689 -2.8892 0.0000 C 0 0 -0.3697 -3.7129 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 1 2 2 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 12 1 0 12 13 2 0 4 13 1 0 2 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 2297959 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 6.2389 -6.3447 0.0000 C 0 0 5.5932 -6.2082 0.0000 C 0 0 5.3367 -5.4236 0.0000 O 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.8209 -3.8528 0.0000 C 0 0 4.6140 -3.2260 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 1 0 7 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 2297971 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 C 0 0 -2.7023 -0.2726 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 S 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 15 24 2 0 24 25 1 0 12 25 1 0 25 26 2 0 10 26 1 0 M END > 2303393 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 -2.5204 -7.2575 0.0000 C 0 0 -2.5185 -6.5975 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -1.8003 -5.3609 0.0000 N 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 S 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 5.9038 -4.1054 0.0000 C 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 11 15 1 0 15 16 1 0 16 17 2 0 9 17 1 0 17 18 1 0 13 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 2 0 19 26 1 0 M END > 2303929 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 5.9947 -2.9615 0.0000 C 0 0 5.6212 -3.5057 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 Cl 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6578 0.0000 C 0 0 -0.5235 -1.3236 0.0000 S 0 0 -1.8104 -1.2503 0.0000 N 0 0 -1.8168 -0.4249 0.0000 C 0 0 -2.3908 -0.0990 0.0000 O 0 0 -1.2478 -0.0906 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 6 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 16 24 2 0 24 25 1 0 12 25 1 0 25 26 2 0 10 26 1 0 M END > 2304616 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 5.1752 -5.3881 0.0000 C 0 0 4.5292 -5.2529 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 3.2583 -3.6731 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.7118 -3.9772 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 2 8 1 0 8 9 1 0 5 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 2305353 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 5.9553 -7.7340 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.4910 -6.3235 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 6 20 2 0 2 20 1 0 20 21 1 0 M END > 2321343 > 1 $$$$ SciTegic03261213302D 19 21 0 0 0 0 999 V2000 5.7788 -4.9137 0.0000 C 0 0 5.3413 -5.4080 0.0000 C 0 0 5.5510 -6.0338 0.0000 C 0 0 4.5325 -5.2439 0.0000 C 0 0 3.9849 -5.8610 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.4636 -4.2956 0.0000 C 0 0 4.2718 -4.4613 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 7 18 1 0 18 19 2 0 4 19 1 0 M END > 2321553 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6578 0.0000 C 0 0 -1.6666 -1.3320 0.0000 O 0 0 -0.5235 -1.3236 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 15 20 2 0 20 21 1 0 11 21 1 0 21 22 2 0 9 22 1 0 M END > 2322042 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9746 -4.2549 0.0000 C 0 0 5.6208 -3.5091 0.0000 O 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -1.6666 -1.3320 0.0000 O 0 0 -0.5235 -1.3236 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 15 20 2 0 20 21 1 0 12 21 1 0 21 22 2 0 10 22 1 0 M END > 2322175 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 -1.8083 -0.5852 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.3749 -1.5780 0.0000 C 0 0 -2.3780 -0.9181 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1554 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 11 15 1 0 15 16 1 0 8 16 2 0 13 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 M END > 2322447 > 1 $$$$ SciTegic03261213302D 19 20 0 0 0 0 999 V2000 -0.9340 -1.5490 0.0000 C 0 0 -0.3590 -1.2204 0.0000 C 0 0 -0.3564 -0.5582 0.0000 O 0 0 0.3563 -1.6379 0.0000 N 0 0 0.3529 -2.4660 0.0000 C 0 0 -0.3716 -2.8883 0.0000 C 0 0 -0.9457 -2.5584 0.0000 Cl 0 0 -0.3718 -3.7133 0.0000 C 0 0 -0.9460 -4.0430 0.0000 Cl 0 0 0.3525 -4.1360 0.0000 C 0 0 0.3556 -4.9641 0.0000 N 0 0 -0.3599 -5.3812 0.0000 C 0 0 -0.3576 -6.0434 0.0000 O 0 0 -0.9348 -5.0524 0.0000 C 0 0 1.0670 -3.7137 0.0000 C 0 0 1.8517 -3.9653 0.0000 N 0 0 2.3348 -3.2914 0.0000 N 0 0 1.8520 -2.6373 0.0000 N 0 0 1.0672 -2.8887 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 10 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 5 19 1 0 15 19 2 0 M END > 2332825 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 5.9950 -8.8402 0.0000 C 0 0 5.3404 -8.7570 0.0000 C 0 0 5.0208 -7.9962 0.0000 C 0 0 4.2022 -7.8920 0.0000 C 0 0 3.8826 -7.1311 0.0000 O 0 0 3.0639 -7.0270 0.0000 C 0 0 2.6647 -7.5523 0.0000 O 0 0 2.7444 -6.2661 0.0000 C 0 0 1.9263 -6.1609 0.0000 C 0 0 1.6085 -5.3998 0.0000 C 0 0 2.1073 -4.7465 0.0000 C 0 0 2.9267 -4.8493 0.0000 C 0 0 3.2445 -5.6104 0.0000 C 0 0 1.8483 -3.9629 0.0000 N 0 0 2.3296 -3.2914 0.0000 N 0 0 1.8486 -2.6397 0.0000 N 0 0 1.0666 -2.8902 0.0000 C 0 0 0.3549 -2.4690 0.0000 C 0 0 -0.3670 -2.8898 0.0000 C 0 0 -0.3672 -3.7118 0.0000 C 0 0 0.3545 -4.1330 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 2342994 > 1 $$$$ SciTegic03261213302D 17 18 0 0 0 0 999 V2000 4.1900 -6.4885 0.0000 C 0 0 3.9824 -5.8623 0.0000 C 0 0 3.1746 -5.6950 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 O 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 -1.0833 -4.1208 0.0000 N 0 3 -1.0869 -4.7804 0.0000 O 0 0 -1.6528 -3.7879 0.0000 O 0 5 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 12 15 1 0 15 16 2 0 15 17 1 0 M CHG 2 15 1 17 -1 M END > 2350036 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 3.2583 -3.6731 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 5.1751 -5.3881 0.0000 Br 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 2 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 2357679 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 4.7118 -3.9772 0.0000 Cl 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.7315 -6.1906 0.0000 Cl 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 2 8 1 0 7 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 2357681 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 7.8904 -4.4895 0.0000 C 0 0 7.2442 -4.3557 0.0000 C 0 0 6.6948 -4.9716 0.0000 C 0 0 5.8865 -4.8042 0.0000 C 0 0 5.3371 -5.4201 0.0000 O 0 0 4.5288 -5.2527 0.0000 C 0 0 3.9787 -5.8675 0.0000 C 0 0 3.1714 -5.6986 0.0000 C 0 0 2.9139 -4.9148 0.0000 C 0 0 3.4640 -4.3000 0.0000 C 0 0 4.2714 -4.4690 0.0000 C 0 0 2.1061 -4.7457 0.0000 S 0 0 1.6662 -5.2378 0.0000 O 0 0 2.3120 -5.3727 0.0000 O 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4689 0.0000 C 0 0 -0.3672 -2.8898 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1331 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 2357683 > 1 $$$$ SciTegic03261213302D 21 24 0 0 0 0 999 V2000 2.6103 -1.8395 0.0000 O 0 5 3.2679 -1.8975 0.0000 N 0 3 3.6466 -1.3569 0.0000 O 0 0 3.6160 -2.6461 0.0000 C 0 0 4.4380 -2.7181 0.0000 C 0 0 4.7865 -3.4660 0.0000 C 0 0 4.3132 -4.1418 0.0000 C 0 0 3.4912 -4.0698 0.0000 C 0 0 3.1444 -3.3201 0.0000 C 0 0 2.3191 -3.3064 0.0000 N 0 0 1.8369 -3.9535 0.0000 N 0 0 1.0631 -3.6926 0.0000 C 0 0 0.3912 -4.1333 0.0000 C 0 0 -0.3840 -3.7038 0.0000 C 0 0 -0.3759 -2.8831 0.0000 C 0 0 -0.9914 -2.3211 0.0000 N 0 0 -0.6506 -1.5790 0.0000 O 0 0 0.2181 -1.6985 0.0000 N 0 0 0.3426 -2.4831 0.0000 C 0 0 1.0906 -2.9112 0.0000 C 0 0 1.8513 -2.6331 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 1 0 20 21 2 0 10 21 1 0 M CHG 2 1 -1 2 1 M END > 2363573 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 3.2463 -2.0253 0.0000 O 0 0 3.5721 -2.5992 0.0000 C 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 4.3975 -2.6049 0.0000 N 0 0 4.8156 -1.8931 0.0000 N 0 0 5.6410 -1.8988 0.0000 C 0 0 6.0590 -1.1871 0.0000 C 0 0 6.8840 -1.1915 0.0000 C 0 0 7.3004 -0.4793 0.0000 C 0 0 6.8918 0.2374 0.0000 C 0 0 6.0669 0.2419 0.0000 C 0 0 5.6565 0.9581 0.0000 O 0 0 4.8311 0.9615 0.0000 C 0 0 4.4200 1.6767 0.0000 C 0 0 3.5950 1.6784 0.0000 C 0 0 3.1811 0.9647 0.0000 C 0 0 3.5922 0.2494 0.0000 C 0 0 4.4172 0.2478 0.0000 C 0 0 5.6504 -0.4704 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 1 0 11 12 2 0 4 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 20 28 2 0 16 28 1 0 M END > 2369635 > 1 $$$$ SciTegic03261213302D 22 25 0 0 0 0 999 V2000 4.5104 -6.0565 0.0000 S 0 0 4.0652 -5.5692 0.0000 C 0 0 4.2309 -4.7611 0.0000 N 0 0 3.5134 -4.3538 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2454 -5.6616 0.0000 N 0 0 2.8336 -6.3769 0.0000 C 0 0 2.0142 -6.4428 0.0000 C 0 0 1.6607 -7.1883 0.0000 C 0 0 2.1296 -7.8671 0.0000 C 0 0 2.9519 -7.8004 0.0000 C 0 0 3.3054 -7.0550 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 5 16 1 0 2 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 M END > 2369758 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 7.2109 -1.7648 0.0000 F 0 0 6.8840 -1.1915 0.0000 C 0 0 7.3004 -0.4793 0.0000 C 0 0 6.8917 0.2374 0.0000 C 0 0 6.0668 0.2419 0.0000 C 0 0 5.6505 -0.4704 0.0000 C 0 0 6.0590 -1.1871 0.0000 C 0 0 5.6410 -1.8988 0.0000 C 0 0 4.8156 -1.8931 0.0000 N 0 0 4.3975 -2.6049 0.0000 N 0 0 3.5721 -2.5992 0.0000 C 0 0 3.2462 -2.0253 0.0000 O 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 16 21 1 0 21 22 2 0 14 22 1 0 M END > 2369954 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 7.2109 -1.7648 0.0000 Cl 0 0 6.8840 -1.1915 0.0000 C 0 0 7.3004 -0.4793 0.0000 C 0 0 6.8917 0.2374 0.0000 C 0 0 6.0668 0.2419 0.0000 C 0 0 5.6505 -0.4704 0.0000 C 0 0 6.0590 -1.1871 0.0000 C 0 0 5.6410 -1.8988 0.0000 C 0 0 4.8156 -1.8931 0.0000 N 0 0 4.3975 -2.6049 0.0000 N 0 0 3.5721 -2.5992 0.0000 C 0 0 3.2462 -2.0253 0.0000 O 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 16 21 1 0 21 22 2 0 14 22 1 0 M END > 2370004 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2437 -6.6471 0.0000 C 0 0 3.8048 -7.1400 0.0000 S 0 0 5.0520 -6.8146 0.0000 N 0 0 5.3116 -7.5980 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 M END > 2370036 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -5.2435 -0.1163 0.0000 C 0 0 -4.6691 -0.4414 0.0000 C 0 0 -3.9576 -0.0230 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.6229 -3.4596 0.0000 O 0 0 5.9844 -4.2017 0.0000 C 0 0 6.6427 -4.2484 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 25 29 1 0 29 30 2 0 22 30 1 0 M END > 2371292 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.9647 -0.0309 0.0000 O 0 0 -3.9698 0.6290 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.9494 -1.6843 0.0000 N 0 3 -3.9425 -2.3442 0.0000 O 0 0 -4.5246 -1.3606 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 2 0 18 25 1 0 24 26 1 0 26 27 2 0 26 28 1 0 14 29 2 0 29 30 1 0 11 30 1 0 30 31 2 0 9 31 1 0 M CHG 2 26 1 28 -1 M END > 2371540 > 1 $$$$ SciTegic03261213302D 32 35 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -2.5422 0.8060 0.0000 O 0 0 -1.9733 1.1404 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.9664 -0.0339 0.0000 O 0 0 -4.5344 -0.3700 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.9494 -1.6843 0.0000 O 0 0 -3.9425 -2.3442 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 20 23 2 0 23 24 1 0 24 25 1 0 23 26 1 0 26 27 1 0 27 28 1 0 26 29 2 0 18 29 1 0 14 30 2 0 30 31 1 0 11 31 1 0 31 32 2 0 9 32 1 0 M END > 2371812 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 -1.9613 1.1459 0.0000 C 0 0 -2.5312 0.8131 0.0000 O 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.9451 -1.6733 0.0000 O 0 0 -3.9399 -2.3333 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.9558 -0.0200 0.0000 O 0 0 -3.9593 0.6399 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 3 10 1 0 10 11 1 0 11 12 1 0 5 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 19 23 1 0 23 24 1 0 16 24 2 0 21 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 25 31 1 0 M END > 2372022 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 2.6809 -6.4695 0.0000 F 0 0 2.8876 -7.0963 0.0000 C 0 0 2.3383 -7.7118 0.0000 C 0 0 2.5967 -8.4952 0.0000 C 0 0 3.4044 -8.6632 0.0000 C 0 0 3.9537 -8.0476 0.0000 C 0 0 4.5999 -8.1820 0.0000 Cl 0 0 3.6954 -7.2642 0.0000 C 0 0 4.2437 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1757 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0667 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 2 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 2372730 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 3.6112 -9.2900 0.0000 Cl 0 0 3.4044 -8.6632 0.0000 C 0 0 2.5967 -8.4952 0.0000 C 0 0 2.3383 -7.7118 0.0000 C 0 0 2.8876 -7.0963 0.0000 C 0 0 3.6954 -7.2642 0.0000 C 0 0 4.2437 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1757 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0667 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.9537 -8.0476 0.0000 C 0 0 4.5999 -8.1820 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 6 22 2 0 2 22 1 0 22 23 1 0 M END > 2372902 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.8078 -1.5987 0.0000 Cl 0 0 -3.2469 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -1.1079 -0.0046 0.0000 O 0 0 -1.1150 0.6554 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 2 0 19 25 1 0 25 26 1 0 26 27 1 0 15 28 2 0 28 29 1 0 12 29 1 0 29 30 2 0 10 30 1 0 M END > 2373126 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 -1.8083 -0.5853 0.0000 C 0 0 -1.8048 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.6229 -3.4596 0.0000 O 0 0 5.9119 -4.0530 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 9 13 1 0 13 14 1 0 6 14 2 0 11 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 18 21 1 0 21 22 2 0 15 22 1 0 M END > 2375234 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2469 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -1.1079 -0.0046 0.0000 N 0 3 -1.1150 0.6554 0.0000 O 0 0 -0.5327 -0.3282 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 14 27 2 0 27 28 1 0 11 28 1 0 28 29 2 0 9 29 1 0 M CHG 2 24 1 26 -1 M END > 2375294 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -4.5339 1.1316 0.0000 Br 0 0 -3.9602 0.8053 0.0000 C 0 0 -3.2484 1.2225 0.0000 C 0 0 -2.5313 0.8147 0.0000 C 0 0 -2.5257 -0.0103 0.0000 C 0 0 -1.8090 -0.4198 0.0000 O 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.0881 -1.6548 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 -3.2376 -0.4274 0.0000 C 0 0 -3.9547 -0.0196 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 11 19 2 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 5 26 1 0 26 27 2 0 2 27 1 0 M END > 2375569 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2469 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -1.1079 -0.0046 0.0000 N 0 3 -1.1150 0.6554 0.0000 O 0 0 -0.5327 -0.3282 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 15 28 2 0 28 29 1 0 12 29 1 0 29 30 2 0 10 30 1 0 M CHG 2 25 1 27 -1 M END > 2375587 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 -1.8083 -0.5853 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 9 13 1 0 13 14 1 0 6 14 2 0 11 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 15 21 1 0 M END > 2375806 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 Cl 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 -3.9635 -0.0305 0.0000 C 0 0 -3.9712 0.7944 0.0000 C 0 0 -3.2605 1.2134 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -1.8322 1.2284 0.0000 N 0 3 -1.8392 1.8883 0.0000 O 0 0 -1.2571 0.9047 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 5 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 14 29 2 0 29 30 1 0 11 30 1 0 30 31 2 0 9 31 1 0 M CHG 2 26 1 28 -1 M END > 2382872 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 F 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.8078 -1.5987 0.0000 Br 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 17 23 1 0 13 24 2 0 24 25 1 0 10 25 1 0 25 26 2 0 8 26 1 0 M END > 2382932 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -3.9631 0.6370 0.0000 O 0 5 -3.9575 -0.0230 0.0000 N 0 3 -4.5265 -0.3576 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 Cl 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 22 28 1 0 M CHG 2 1 -1 2 1 M END > 2382952 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -4.6839 1.8718 0.0000 O 0 5 -4.6785 1.2119 0.0000 N 0 3 -5.2474 0.8774 0.0000 O 0 0 -3.9602 0.8053 0.0000 C 0 0 -3.2484 1.2225 0.0000 C 0 0 -2.5313 0.8147 0.0000 C 0 0 -2.5257 -0.0103 0.0000 C 0 0 -1.8090 -0.4198 0.0000 O 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.0881 -1.6548 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 -3.2376 -0.4274 0.0000 C 0 0 -3.9547 -0.0196 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 7 28 1 0 28 29 2 0 4 29 1 0 M CHG 2 1 -1 2 1 M END > 2382980 > 1 $$$$ SciTegic03261213302D 30 34 0 0 0 0 999 V2000 -2.6583 1.0298 0.0000 O 0 5 -3.0424 0.4916 0.0000 N 0 3 -3.7005 0.5554 0.0000 O 0 0 -2.7000 -0.2596 0.0000 C 0 0 -1.8904 -0.4261 0.0000 O 0 0 -1.8089 -1.2415 0.0000 C 0 0 -2.5513 -1.5888 0.0000 C 0 0 -3.1085 -0.9782 0.0000 C 0 0 -1.0908 -1.6517 0.0000 C 0 0 -0.5199 -1.3183 0.0000 O 0 0 -1.0866 -2.4787 0.0000 N 0 0 -0.3685 -2.8890 0.0000 C 0 0 -0.3685 -3.7128 0.0000 C 0 0 0.3547 -4.1348 0.0000 C 0 0 1.0681 -3.7130 0.0000 C 0 0 1.8516 -3.9642 0.0000 N 0 0 2.3226 -3.2920 0.0000 N 0 0 1.8519 -2.6381 0.0000 N 0 0 1.0681 -2.8892 0.0000 C 0 0 0.3549 -2.4671 0.0000 C 0 0 3.1495 -3.2846 0.0000 C 0 0 3.5577 -2.5577 0.0000 C 0 0 4.3827 -2.5528 0.0000 C 0 0 4.7996 -3.2747 0.0000 C 0 0 4.3913 -3.9915 0.0000 C 0 0 4.8082 -4.7034 0.0000 C 0 0 4.3999 -5.4203 0.0000 C 0 0 3.5749 -5.4253 0.0000 C 0 0 3.1580 -4.7133 0.0000 C 0 0 3.5663 -3.9965 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 4 8 2 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 2 0 17 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 21 30 1 0 25 30 1 0 M CHG 2 1 -1 2 1 M END > 2383002 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -3.8130 -0.1034 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4202 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5167 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.9451 -1.6733 0.0000 N 0 3 -3.9399 -2.3333 0.0000 O 0 0 -4.5194 -1.3481 0.0000 O 0 5 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 F 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 17 21 1 0 21 22 1 0 14 22 2 0 19 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 23 29 1 0 M CHG 2 8 1 10 -1 M END > 2383028 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 -2.3822 -0.0924 0.0000 C 0 0 -1.8091 -0.4198 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 4.6287 -4.6785 0.0000 Cl 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 10 14 1 0 14 15 1 0 7 15 2 0 12 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 2 0 16 23 1 0 M END > 2383146 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -3.9399 -2.3333 0.0000 C 0 0 -3.9451 -1.6733 0.0000 O 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2391 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -2.5312 0.8131 0.0000 O 0 0 -1.9613 1.1459 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 2 0 8 9 1 0 9 10 2 0 3 10 1 0 9 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 17 21 1 0 21 22 1 0 14 22 2 0 19 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 M END > 2383230 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -4.5072 -2.8337 0.0000 C 0 0 -3.9385 -2.4988 0.0000 C 0 0 -3.9451 -1.6733 0.0000 O 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2391 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 F 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 22 28 1 0 M END > 2383358 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -1.1043 0.6586 0.0000 C 0 0 -1.0990 -0.0014 0.0000 O 0 0 -1.8103 -0.4203 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.8032 -1.5883 0.0000 Cl 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 F 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 3 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 22 28 1 0 M END > 2383482 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 Cl 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 13 23 2 0 23 24 1 0 10 24 1 0 24 25 2 0 8 25 1 0 M END > 2383548 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 Br 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 N 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 13 23 2 0 23 24 1 0 10 24 1 0 24 25 2 0 8 25 1 0 M END > 2383622 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -3.9631 0.6370 0.0000 O 0 5 -3.9575 -0.0230 0.0000 N 0 3 -4.5265 -0.3576 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 F 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 22 28 1 0 M CHG 2 1 -1 2 1 M END > 2383674 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 F 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4248 0.0000 C 0 0 -2.5337 -0.0165 0.0000 C 0 0 -2.5384 0.8085 0.0000 C 0 0 -1.8265 1.2251 0.0000 C 0 0 -1.1097 0.8168 0.0000 C 0 0 -1.1048 -0.0081 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 13 24 2 0 24 25 1 0 10 25 1 0 25 26 2 0 8 26 1 0 M END > 2383696 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 F 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2469 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -1.2496 -0.0901 0.0000 Br 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 22 23 1 0 13 24 2 0 24 25 1 0 10 25 1 0 25 26 2 0 8 26 1 0 M END > 2388204 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 5.3415 -4.9210 0.0000 O 0 5 4.6837 -4.8676 0.0000 N 0 3 4.3087 -5.4107 0.0000 O 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 C 0 0 -2.7023 -0.2726 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 S 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 15 24 2 0 24 25 1 0 12 25 1 0 25 26 2 0 10 26 1 0 M CHG 2 1 -1 2 1 M END > 2388496 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 -3.9593 0.6399 0.0000 C 0 0 -3.9558 -0.0200 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.9451 -1.6733 0.0000 O 0 0 -3.9399 -2.3333 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 4.6999 -4.8278 0.0000 N 0 3 4.3306 -5.3748 0.0000 O 0 0 5.3583 -4.8744 0.0000 O 0 5 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 6 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 17 21 1 0 21 22 1 0 14 22 2 0 19 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 27 29 1 0 29 30 2 0 29 31 1 0 M CHG 2 29 1 31 -1 M END > 2388601 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 -1.8085 -0.5850 0.0000 C 0 0 -1.8051 -1.2451 0.0000 C 0 0 -2.3751 -1.5779 0.0000 C 0 0 -1.0884 -1.6546 0.0000 C 0 0 -0.5183 -1.3219 0.0000 O 0 0 -1.0841 -2.4801 0.0000 N 0 0 -0.3674 -2.8897 0.0000 C 0 0 -0.3676 -3.7120 0.0000 C 0 0 0.3544 -4.1334 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9632 0.0000 N 0 0 2.3301 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8900 0.0000 C 0 0 0.3548 -2.4686 0.0000 C 0 0 3.1556 -3.2857 0.0000 C 0 0 3.6144 -2.6032 0.0000 C 0 0 4.4374 -2.6600 0.0000 C 0 0 4.7999 -3.4012 0.0000 C 0 0 5.4583 -3.4466 0.0000 C 0 0 4.3392 -4.0856 0.0000 C 0 0 4.6291 -4.6786 0.0000 Cl 0 0 3.5160 -4.0289 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 10 14 1 0 14 15 1 0 7 15 2 0 12 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 2 0 16 23 1 0 M END > 2389433 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 5.4562 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4248 0.0000 C 0 0 -2.5337 -0.0165 0.0000 C 0 0 -2.5384 0.8085 0.0000 C 0 0 -1.8265 1.2251 0.0000 C 0 0 -1.1097 0.8168 0.0000 C 0 0 -1.1048 -0.0081 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 14 25 2 0 25 26 1 0 10 26 1 0 26 27 2 0 8 27 1 0 M END > 2389543 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -3.9377 -4.2776 0.0000 C 0 0 -3.9415 -4.9376 0.0000 O 0 0 -3.2292 -5.3547 0.0000 C 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -2.5219 -7.4208 0.0000 O 0 0 -1.9513 -7.7524 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 2 0 8 9 1 0 9 10 2 0 3 10 1 0 9 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 21 22 2 0 14 22 1 0 22 23 1 0 18 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 24 30 1 0 M END > 2389545 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.8079 -1.5987 0.0000 F 0 0 -2.5211 -1.6693 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 14 20 1 0 6 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 M END > 2393237 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4248 0.0000 C 0 0 -2.5337 -0.0165 0.0000 C 0 0 -2.5384 0.8085 0.0000 C 0 0 -1.8265 1.2251 0.0000 C 0 0 -1.8303 1.8851 0.0000 Cl 0 0 -1.1097 0.8168 0.0000 C 0 0 -1.1048 -0.0081 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 19 25 1 0 14 26 2 0 26 27 1 0 11 27 1 0 27 28 2 0 9 28 1 0 M END > 2393251 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2605 1.2135 0.0000 C 0 0 -3.9712 0.7944 0.0000 C 0 0 -4.5458 1.1192 0.0000 Cl 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 21 27 1 0 15 28 2 0 28 29 1 0 12 29 1 0 29 30 2 0 10 30 1 0 M END > 2394117 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 3.6491 -3.0241 0.0000 C 0 0 3.2083 -3.5153 0.0000 O 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 4.1850 -6.4948 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 3 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 2395419 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 5.1751 -5.3881 0.0000 Cl 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.7118 -3.9772 0.0000 Cl 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 5 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 2395513 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 -2.5292 0.6497 0.0000 C 0 0 -2.5257 -0.0103 0.0000 C 0 0 -1.8090 -0.4198 0.0000 C 0 0 -1.2392 -0.0870 0.0000 O 0 0 -1.8048 -1.2452 0.0000 N 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 S 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 F 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 12 16 1 0 16 17 1 0 9 17 2 0 14 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 18 24 1 0 M END > 2402490 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 S 0 0 -1.8104 -1.2504 0.0000 N 0 0 -1.8168 -0.4249 0.0000 C 0 0 -1.2478 -0.0906 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.5411 0.8080 0.0000 O 0 0 -3.2589 1.2156 0.0000 C 0 0 -3.2666 2.0406 0.0000 C 0 0 -3.9848 2.4465 0.0000 C 0 0 -4.6955 2.0274 0.0000 C 0 0 -4.6878 1.2024 0.0000 C 0 0 -3.9696 0.7966 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 14 29 2 0 29 30 1 0 11 30 1 0 30 31 2 0 9 31 1 0 M END > 2403232 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 5.9033 -4.1053 0.0000 C 0 0 5.6205 -3.5090 0.0000 O 0 0 4.7979 -3.4420 0.0000 C 0 0 4.4434 -2.6971 0.0000 C 0 0 3.6210 -2.6317 0.0000 C 0 0 3.1552 -3.3092 0.0000 C 0 0 3.5078 -4.0560 0.0000 C 0 0 4.3302 -4.1215 0.0000 C 0 0 2.3298 -3.3054 0.0000 N 0 0 1.8503 -3.9583 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1324 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3683 -2.8910 0.0000 C 0 0 -1.0859 -2.4834 0.0000 N 0 0 -1.0924 -1.6581 0.0000 C 0 0 -0.5233 -1.3238 0.0000 S 0 0 -1.8101 -1.2506 0.0000 N 0 0 -1.8166 -0.4251 0.0000 C 0 0 -1.2476 -0.0910 0.0000 O 0 0 -2.5343 -0.0176 0.0000 C 0 0 -2.5409 0.8077 0.0000 C 0 0 -3.1146 1.1335 0.0000 C 0 0 -1.9718 1.1419 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 14 25 2 0 25 26 1 0 11 26 1 0 26 27 2 0 9 27 1 0 M END > 2403903 > 1 $$$$ SciTegic03261213302D 21 24 0 0 0 0 999 V2000 4.7883 -2.0722 0.0000 C 0 0 4.4272 -2.6272 0.0000 C 0 0 4.8023 -3.3648 0.0000 C 0 0 4.3512 -4.0587 0.0000 C 0 0 3.5247 -4.0147 0.0000 C 0 0 3.1513 -3.2751 0.0000 C 0 0 3.6007 -2.5832 0.0000 C 0 0 3.3004 -1.9932 0.0000 C 0 0 2.3234 -3.2905 0.0000 N 0 0 1.8555 -3.9669 0.0000 N 0 0 1.0920 -3.6896 0.0000 C 0 0 0.3426 -4.1206 0.0000 C 0 0 0.2194 -4.9078 0.0000 N 0 0 -0.6517 -5.0296 0.0000 O 0 0 -0.9952 -4.2859 0.0000 N 0 0 -0.3789 -3.7209 0.0000 C 0 0 -0.3887 -2.8978 0.0000 C 0 0 0.3879 -2.4653 0.0000 C 0 0 1.0627 -2.9059 0.0000 C 0 0 1.8383 -2.6425 0.0000 N 0 3 2.0343 -2.0100 0.0000 O 0 5 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 12 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 11 19 1 0 19 20 2 0 9 20 1 0 20 21 1 0 M CHG 2 20 1 21 -1 M END > 2412879 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.9664 -0.0339 0.0000 N 0 3 -4.5344 -0.3700 0.0000 O 0 0 -3.9736 0.6261 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 21 24 1 0 24 25 2 0 24 26 1 0 14 27 2 0 27 28 1 0 11 28 1 0 28 29 2 0 9 29 1 0 M CHG 2 24 1 26 -1 M END > 2412882 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -5.2474 0.8774 0.0000 C 0 0 -4.6785 1.2119 0.0000 C 0 0 -4.6839 1.8718 0.0000 C 0 0 -3.9602 0.8053 0.0000 C 0 0 -3.2484 1.2225 0.0000 C 0 0 -2.5313 0.8147 0.0000 C 0 0 -2.5257 -0.0103 0.0000 C 0 0 -1.8090 -0.4198 0.0000 O 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.0881 -1.6548 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 -3.2376 -0.4274 0.0000 C 0 0 -3.9547 -0.0196 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 7 28 1 0 28 29 2 0 4 29 1 0 M END > 2412893 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2726 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 2 0 14 23 2 0 23 24 1 0 11 24 1 0 24 25 2 0 9 25 1 0 M END > 2413180 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2469 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -1.1079 -0.0046 0.0000 O 0 0 -1.1150 0.6554 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 23 24 1 0 24 25 1 0 14 26 2 0 26 27 1 0 11 27 1 0 27 28 2 0 9 28 1 0 M END > 2413308 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -4.5339 1.1316 0.0000 C 0 0 -3.9602 0.8053 0.0000 C 0 0 -3.2484 1.2225 0.0000 C 0 0 -2.5313 0.8147 0.0000 C 0 0 -2.5258 -0.0103 0.0000 C 0 0 -1.8091 -0.4198 0.0000 O 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 -3.2376 -0.4274 0.0000 C 0 0 -3.9547 -0.0196 0.0000 C 0 0 -4.5241 -0.3533 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 11 19 2 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 5 26 1 0 26 27 2 0 2 27 1 0 27 28 1 0 M END > 2414178 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2726 0.0000 C 0 0 -2.9763 0.3279 0.0000 Br 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 18 23 2 0 14 24 2 0 24 25 1 0 11 25 1 0 25 26 2 0 9 26 1 0 M END > 2415453 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -1.1043 0.6586 0.0000 C 0 0 -1.0990 -0.0014 0.0000 O 0 0 -1.8103 -0.4203 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.8032 -1.5883 0.0000 Cl 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 3 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 M END > 2415815 > 1 $$$$ SciTegic03261213302D 20 23 0 0 0 0 999 V2000 4.8283 -2.1740 0.0000 C 0 0 4.4485 -2.7163 0.0000 C 0 0 4.7981 -3.4664 0.0000 C 0 0 4.3234 -4.1443 0.0000 C 0 0 3.4989 -4.0720 0.0000 C 0 0 3.1512 -3.3201 0.0000 C 0 0 3.6241 -2.6441 0.0000 C 0 0 3.3442 -2.0442 0.0000 C 0 0 2.3233 -3.3064 0.0000 N 0 0 1.8397 -3.9555 0.0000 N 0 0 1.0636 -3.6938 0.0000 C 0 0 0.3897 -4.1359 0.0000 C 0 0 -0.3878 -3.7050 0.0000 C 0 0 -0.3797 -2.8819 0.0000 C 0 0 -0.9972 -2.3182 0.0000 N 0 0 -0.6553 -1.5738 0.0000 O 0 0 0.2160 -1.6937 0.0000 N 0 0 0.3409 -2.4806 0.0000 C 0 0 1.0912 -2.9100 0.0000 C 0 0 1.8541 -2.6311 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 11 19 1 0 19 20 2 0 9 20 1 0 M END > 2415862 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 N 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.8079 -1.5987 0.0000 Br 0 0 -2.5211 -1.6693 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 Cl 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 14 20 1 0 6 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 21 27 1 0 M END > 2421076 > 1 $$$$ SciTegic03261213302D 25 28 0 0 1 0 999 V2000 3.3561 -4.4142 0.0000 O 0 0 2.9163 -4.9079 0.0000 C 0 0 3.1762 -5.6930 0.0000 C 0 0 3.9860 -5.8610 0.0000 O 0 0 4.2458 -6.6461 0.0000 C 0 0 3.6960 -7.2611 0.0000 C 0 0 3.9611 -8.0515 0.0000 C 0 0 4.7687 -8.2200 0.0000 C 0 0 5.0264 -9.0037 0.0000 C 0 0 5.8340 -9.1722 0.0000 C 0 0 6.3838 -8.5571 0.0000 C 0 0 6.1261 -7.7734 0.0000 C 0 0 5.3185 -7.6049 0.0000 C 0 0 5.0609 -6.8212 0.0000 C 0 0 5.5030 -6.3296 0.0000 Br 0 0 2.1066 -4.7400 0.0000 C 0 0 1.8466 -3.9549 0.0000 N 0 0 2.3331 -3.2938 0.0000 N 0 0 1.8516 -2.6403 0.0000 N 0 0 1.0677 -2.8907 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7144 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 2 0 5 14 1 0 14 15 1 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 2421229 > 1 $$$$ SciTegic03261213302D 23 25 0 0 1 0 999 V2000 4.5756 -9.4906 0.0000 C 0 0 5.0160 -8.9991 0.0000 C 0 0 5.6619 -9.1349 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 7 22 1 0 22 23 2 0 4 23 1 0 M END > 2421684 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 7.2044 -3.1897 0.0000 C 0 0 6.8763 -2.6171 0.0000 C 0 0 6.0508 -2.6138 0.0000 O 0 0 5.6405 -1.8976 0.0000 C 0 0 6.0569 -1.1854 0.0000 C 0 0 5.6483 -0.4687 0.0000 C 0 0 4.8233 -0.4642 0.0000 C 0 0 4.4070 -1.1764 0.0000 C 0 0 4.8156 -1.8931 0.0000 C 0 0 4.3975 -2.6049 0.0000 O 0 0 3.5721 -2.5992 0.0000 C 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 15 20 1 0 20 21 2 0 13 21 1 0 M END > 2428418 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 3.9840 -5.8636 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0520 -6.8146 0.0000 O 0 0 5.3116 -7.5980 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 1 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 2429898 > 1 $$$$ SciTegic03261213302D 18 20 0 0 1 0 999 V2000 1.6689 -5.2383 0.0000 S 0 0 2.1078 -4.7454 0.0000 C 0 0 2.9161 -4.9128 0.0000 N 0 0 3.1758 -5.6963 0.0000 C 0 0 3.9841 -5.8637 0.0000 C 0 0 4.3134 -6.6125 0.0000 C 0 0 5.1332 -6.5203 0.0000 C 0 0 5.2989 -5.7121 0.0000 C 0 0 4.5814 -5.3048 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 5 9 1 0 2 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 M END > 2457212 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 6.3394 -3.4195 0.0000 N 0 0 6.9857 -3.5531 0.0000 C 0 0 7.4244 -3.0601 0.0000 O 0 0 7.2448 -4.3368 0.0000 C 0 0 8.0531 -4.5024 0.0000 C 0 0 8.3137 -5.2851 0.0000 C 0 0 7.7662 -5.9022 0.0000 C 0 0 6.9580 -5.7366 0.0000 C 0 0 6.6973 -4.9538 0.0000 C 0 0 5.8884 -4.7898 0.0000 N 0 0 5.3414 -5.4080 0.0000 C 0 0 5.5510 -6.0338 0.0000 O 0 0 4.5325 -5.2439 0.0000 C 0 0 3.9850 -5.8610 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.4636 -4.2956 0.0000 C 0 0 4.2718 -4.4613 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 16 27 1 0 27 28 2 0 13 28 1 0 M END > 2458557 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 2.0556 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -1.0856 -2.4831 0.0000 N 0 0 -1.7971 -2.9015 0.0000 C 0 0 -1.7916 -3.5615 0.0000 O 0 0 -2.5155 -2.4949 0.0000 O 0 0 -3.2270 -2.9134 0.0000 C 0 0 -3.9456 -2.5081 0.0000 C 0 0 -4.6559 -2.9278 0.0000 C 0 0 -4.6476 -3.7527 0.0000 C 0 0 -3.9291 -4.1580 0.0000 C 0 0 -3.2188 -3.7384 0.0000 C 0 0 -5.3583 -4.1725 0.0000 C 0 0 -5.9333 -3.8486 0.0000 C 0 0 -5.3514 -4.8324 0.0000 C 0 0 -5.9264 -4.5085 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 15 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 7 22 2 0 22 23 1 0 23 24 2 0 2 24 1 0 5 24 1 0 M END > 2460527 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -1.0855 -2.4832 0.0000 N 0 0 -1.7971 -2.9015 0.0000 C 0 0 -1.7915 -3.5615 0.0000 O 0 0 -2.5154 -2.4949 0.0000 N 0 0 -2.5205 -1.6695 0.0000 C 0 0 -1.8086 -1.2520 0.0000 C 0 0 -1.8126 -0.5920 0.0000 O 0 0 -3.2269 -2.9134 0.0000 C 0 0 -3.9455 -2.5081 0.0000 C 0 0 -4.6558 -2.9278 0.0000 C 0 0 -4.6475 -3.7527 0.0000 C 0 0 -3.9290 -4.1580 0.0000 C 0 0 -3.2187 -3.7384 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 11 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 7 21 2 0 21 22 1 0 22 23 2 0 2 23 1 0 5 23 1 0 M END > 2461156 > 1 $$$$ SciTegic03261213302D 33 37 0 0 1 0 999 V2000 5.9615 -6.7182 0.0000 C 0 0 6.2197 -6.1108 0.0000 C 0 0 5.7237 -5.4510 0.0000 C 0 0 6.0460 -4.6927 0.0000 C 0 0 6.8513 -4.5067 0.0000 N 0 0 6.9209 -3.6995 0.0000 N 0 0 6.1683 -3.3706 0.0000 C 0 0 5.9124 -2.5840 0.0000 O 0 0 5.0923 -2.4228 0.0000 C 0 0 4.5488 -3.0397 0.0000 C 0 0 3.7407 -2.8715 0.0000 C 0 0 3.0946 -2.7369 0.0000 N 0 0 4.8123 -3.8329 0.0000 C 0 0 4.2685 -4.4540 0.0000 C 0 0 4.5288 -5.2367 0.0000 C 0 0 3.9811 -5.8537 0.0000 C 0 0 3.1730 -5.6877 0.0000 C 0 0 2.6262 -6.3061 0.0000 O 0 0 2.8354 -6.9320 0.0000 C 0 0 2.9126 -4.9049 0.0000 C 0 0 2.1044 -4.7373 0.0000 C 0 0 1.8449 -3.9536 0.0000 N 0 0 2.3304 -3.2939 0.0000 N 0 0 1.8498 -2.6416 0.0000 N 0 0 1.0674 -2.8915 0.0000 C 0 0 0.3559 -2.4696 0.0000 C 0 0 -0.3665 -2.8900 0.0000 C 0 0 -0.3674 -3.7123 0.0000 C 0 0 0.3541 -4.1341 0.0000 C 0 0 1.0665 -3.7137 0.0000 C 0 0 3.4603 -4.2880 0.0000 C 0 0 5.6248 -3.9875 0.0000 C 0 0 4.8801 -1.7978 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 3 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 17 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 22 30 1 0 25 30 1 0 20 31 2 0 14 31 1 0 13 32 1 0 4 32 1 0 7 32 2 0 9 33 1 0 M END > 2464556 > 1 $$$$ SciTegic03261213302D 28 32 0 0 0 0 999 V2000 5.4557 -3.4943 0.0000 C 0 0 4.7979 -3.4420 0.0000 C 0 0 4.4434 -2.6971 0.0000 C 0 0 3.6210 -2.6317 0.0000 C 0 0 3.1552 -3.3092 0.0000 C 0 0 3.5078 -4.0560 0.0000 C 0 0 4.3302 -4.1215 0.0000 C 0 0 2.3298 -3.3054 0.0000 N 0 0 1.8503 -3.9583 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1324 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3683 -2.8910 0.0000 C 0 0 -1.0859 -2.4834 0.0000 N 0 0 -1.0924 -1.6581 0.0000 C 0 0 -0.5233 -1.3238 0.0000 O 0 0 -1.8101 -1.2506 0.0000 C 0 0 -1.8130 -0.4277 0.0000 C 0 0 -2.5366 -0.0094 0.0000 C 0 0 -3.2467 -0.4334 0.0000 C 0 0 -4.0298 -0.1858 0.0000 O 0 0 -4.5085 -0.8594 0.0000 C 0 0 -4.0245 -1.5093 0.0000 O 0 0 -3.2435 -1.2556 0.0000 C 0 0 -2.5299 -1.6738 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 20 24 1 0 24 25 2 0 17 25 1 0 13 26 2 0 26 27 1 0 10 27 1 0 27 28 2 0 8 28 1 0 M END > 2469878 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 5.6619 -9.1349 0.0000 C 0 0 5.0160 -8.9991 0.0000 C 0 0 4.5756 -9.4906 0.0000 O 0 0 4.7596 -8.2144 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0843 -4.1212 0.0000 N 0 3 -1.0880 -4.7812 0.0000 O 0 0 -1.6541 -3.7882 0.0000 O 0 5 3.6940 -7.2624 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 19 22 1 0 22 23 2 0 22 24 1 0 7 25 1 0 25 26 2 0 4 26 1 0 M CHG 2 22 1 24 -1 M END > 2471251 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 6.5920 -9.1764 0.0000 C 0 0 6.3826 -8.5506 0.0000 C 0 0 5.7359 -8.4192 0.0000 C 0 0 6.9292 -7.9320 0.0000 C 0 0 7.7373 -8.0976 0.0000 C 0 0 8.2849 -7.4806 0.0000 C 0 0 8.0243 -6.6978 0.0000 C 0 0 8.4623 -6.2042 0.0000 C 0 0 7.2161 -6.5322 0.0000 C 0 0 6.6685 -7.1492 0.0000 C 0 0 5.8602 -6.9818 0.0000 O 0 0 5.6006 -6.1984 0.0000 C 0 0 4.7923 -6.0309 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 4 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 3 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 2477727 > 1 $$$$ SciTegic03261213302D 29 33 0 0 0 0 999 V2000 4.7208 -2.0159 0.0000 C 0 0 4.3903 -2.5870 0.0000 C 0 0 3.5682 -2.5844 0.0000 C 0 0 3.1448 -3.3049 0.0000 C 0 0 3.5636 -4.0181 0.0000 C 0 0 3.3104 -4.7993 0.0000 O 0 0 3.9806 -5.2827 0.0000 C 0 0 3.9889 -6.1067 0.0000 S 0 0 4.7076 -6.5124 0.0000 C 0 0 4.7161 -7.3377 0.0000 C 0 0 4.1480 -7.6734 0.0000 O 0 0 5.4348 -7.7435 0.0000 N 0 0 5.4444 -8.5683 0.0000 C 0 0 6.1636 -8.9724 0.0000 C 0 0 6.8730 -8.5517 0.0000 C 0 0 6.8635 -7.7269 0.0000 C 0 0 6.1443 -7.3227 0.0000 C 0 0 4.6338 -4.8035 0.0000 N 0 0 4.3857 -4.0207 0.0000 C 0 0 4.8090 -3.3103 0.0000 C 0 0 2.3195 -3.3048 0.0000 N 0 0 1.8514 -3.9585 0.0000 N 0 0 1.0688 -3.7096 0.0000 C 0 0 0.3579 -4.1325 0.0000 C 0 0 -0.3650 -3.7131 0.0000 C 0 0 -0.3668 -2.8909 0.0000 C 0 0 0.3540 -2.4681 0.0000 C 0 0 1.0668 -2.8876 0.0000 C 0 0 1.8482 -2.6350 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 7 18 2 0 18 19 1 0 5 19 1 0 19 20 2 0 2 20 1 0 4 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 23 28 1 0 28 29 2 0 21 29 1 0 M END > 2477795 > 1 $$$$ SciTegic03261213302D 31 35 0 0 0 0 999 V2000 -2.6912 -7.9888 0.0000 O 0 0 -2.2552 -7.4932 0.0000 C 0 0 -2.5163 -6.7123 0.0000 C 0 0 -1.9612 -6.0924 0.0000 C 0 0 -1.1544 -6.2568 0.0000 C 0 0 -0.6088 -5.6401 0.0000 C 0 0 0.1981 -5.8045 0.0000 C 0 0 0.7464 -5.1875 0.0000 O 0 0 1.5550 -5.3533 0.0000 C 0 0 1.8141 -6.1367 0.0000 C 0 0 2.6219 -6.3040 0.0000 C 0 0 2.8810 -7.0878 0.0000 C 0 0 3.0882 -7.7144 0.0000 N 0 0 3.1708 -5.6881 0.0000 C 0 0 2.9118 -4.9048 0.0000 C 0 0 2.1040 -4.7373 0.0000 C 0 0 1.8449 -3.9537 0.0000 N 0 0 2.3304 -3.2938 0.0000 N 0 0 1.8498 -2.6416 0.0000 N 0 0 1.0674 -2.8914 0.0000 C 0 0 0.3558 -2.4695 0.0000 C 0 0 -0.3665 -2.8899 0.0000 C 0 0 -0.3675 -3.7123 0.0000 C 0 0 0.3541 -4.1341 0.0000 C 0 0 1.0665 -3.7138 0.0000 C 0 0 3.9791 -5.8556 0.0000 C 0 0 4.6253 -5.9895 0.0000 N 0 0 0.4592 -6.5854 0.0000 C 0 0 -0.0864 -7.2021 0.0000 C 0 0 -0.8932 -7.0377 0.0000 C 0 0 -1.4388 -7.6544 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 3 0 11 14 2 0 14 15 1 0 15 16 2 0 9 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 14 26 1 0 26 27 3 0 7 28 2 0 28 29 1 0 29 30 2 0 5 30 1 0 30 31 1 0 2 31 1 0 M END > 2484818 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 1.2071 2.4337 0.0000 C 0 0 1.4915 1.8381 0.0000 N 0 0 1.1178 1.2941 0.0000 C 0 0 2.3144 1.7732 0.0000 S 0 0 2.0303 2.3689 0.0000 O 0 0 2.6882 2.3171 0.0000 O 0 0 2.6701 1.0283 0.0000 C 0 0 3.4926 0.9639 0.0000 C 0 0 3.8480 0.2195 0.0000 C 0 0 3.3811 -0.4607 0.0000 C 0 0 2.5586 -0.3963 0.0000 C 0 0 2.2031 0.3482 0.0000 C 0 0 3.7353 -1.2063 0.0000 C 0 0 4.3932 -1.2590 0.0000 O 0 0 3.2671 -1.8862 0.0000 O 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 10 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 16 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 25 30 1 0 30 31 2 0 23 31 1 0 M END > 2487737 > 1 $$$$ SciTegic03261213302D 17 19 0 0 0 0 999 V2000 2.9151 -6.2320 0.0000 N 0 0 3.2441 -5.6603 0.0000 N 0 0 4.0635 -5.5680 0.0000 C 0 0 4.5085 -6.0550 0.0000 S 0 0 4.2291 -4.7603 0.0000 N 0 0 3.5120 -4.3532 0.0000 N 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 M END > 2499284 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 4.7227 -2.0152 0.0000 C 0 0 4.3920 -2.5867 0.0000 C 0 0 3.5695 -2.5841 0.0000 C 0 0 3.1459 -3.3049 0.0000 C 0 0 3.5650 -4.0185 0.0000 C 0 0 3.3116 -4.8000 0.0000 O 0 0 3.9821 -5.2837 0.0000 C 0 0 3.9905 -6.1080 0.0000 S 0 0 4.7096 -6.5139 0.0000 C 0 0 4.7180 -7.3396 0.0000 C 0 0 4.1496 -7.6754 0.0000 O 0 0 5.4371 -7.7456 0.0000 N 0 0 5.4455 -8.5713 0.0000 C 0 0 6.0205 -8.8958 0.0000 C 0 0 5.4520 -9.2314 0.0000 C 0 0 4.8771 -8.9071 0.0000 C 0 0 4.6357 -4.8043 0.0000 N 0 0 4.3874 -4.0211 0.0000 C 0 0 4.8110 -3.3102 0.0000 C 0 0 2.3202 -3.3048 0.0000 N 0 0 1.8518 -3.9588 0.0000 N 0 0 1.0688 -3.7099 0.0000 C 0 0 0.3576 -4.1328 0.0000 C 0 0 -0.3656 -3.7133 0.0000 C 0 0 -0.3674 -2.8908 0.0000 C 0 0 0.3538 -2.4677 0.0000 C 0 0 1.0669 -2.8874 0.0000 C 0 0 1.8487 -2.6347 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 7 17 2 0 17 18 1 0 5 18 1 0 18 19 2 0 2 19 1 0 4 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 2 0 20 28 1 0 M END > 2501724 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 9.3604 -4.3703 0.0000 C 0 0 9.7344 -3.8266 0.0000 C 0 0 10.3924 -3.8789 0.0000 O 0 0 9.3792 -3.0815 0.0000 N 0 0 8.5563 -3.0161 0.0000 C 0 0 8.2002 -2.2719 0.0000 C 0 0 7.3776 -2.2083 0.0000 C 0 0 6.9113 -2.8888 0.0000 C 0 0 7.2675 -3.6329 0.0000 C 0 0 8.0899 -3.6967 0.0000 C 0 0 6.0883 -2.8251 0.0000 S 0 0 5.8036 -2.2297 0.0000 O 0 0 5.4303 -2.7738 0.0000 O 0 0 5.6212 -3.5057 0.0000 N 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.3374 -2.0359 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 O 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 8 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 2 0 15 21 1 0 21 22 1 0 19 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 25 30 1 0 30 31 2 0 23 31 1 0 M END > 2503780 > 1 $$$$ SciTegic03261213302D 33 37 0 0 0 0 999 V2000 -3.1043 1.1403 0.0000 O 0 5 -2.5312 0.8131 0.0000 N 0 3 -1.9613 1.1459 0.0000 O 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4202 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5167 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.9567 -0.0215 0.0000 N 0 0 -4.6691 -0.4376 0.0000 C 0 0 -5.3856 -0.0286 0.0000 C 0 0 -5.3898 0.7964 0.0000 O 0 0 -4.6774 1.2123 0.0000 C 0 0 -3.9609 0.8035 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 6 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 22 26 1 0 26 27 1 0 19 27 2 0 24 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 28 33 1 0 M CHG 2 1 -1 2 1 M END > 2511802 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -4.5265 -0.3576 0.0000 C 0 0 -3.9576 -0.0230 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -2.5318 0.6476 0.0000 F 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.2410 -0.0865 0.0000 F 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -2.5124 -2.3223 0.0000 F 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.8032 -1.5883 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 2 0 17 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 8 27 1 0 27 28 1 0 27 29 2 0 3 29 1 0 29 30 1 0 M END > 2515708 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4248 0.0000 O 0 0 -2.5347 -0.0173 0.0000 C 0 0 -2.5423 0.8077 0.0000 C 0 0 -3.2606 1.2135 0.0000 C 0 0 -3.9712 0.7945 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4363 0.0000 C 0 0 -4.6907 1.1991 0.0000 N 0 3 -5.2588 0.8631 0.0000 O 0 0 -4.6979 1.8591 0.0000 O 0 5 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4562 -3.4943 0.0000 F 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 19 22 1 0 22 23 2 0 22 24 1 0 6 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 25 31 1 0 M CHG 2 22 1 24 -1 M END > 2518844 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 6.3294 -8.3892 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 O 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 4.8746 -8.0909 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 6 21 2 0 2 21 1 0 21 22 1 0 M END > 2526315 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 3.5230 -8.5422 0.0000 C 0 0 3.9600 -8.0476 0.0000 C 0 0 3.6981 -7.2649 0.0000 C 0 0 4.2447 -6.6463 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 2527171 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 6.2481 -6.3368 0.0000 C 0 0 5.6024 -6.2011 0.0000 O 0 0 5.0511 -6.8155 0.0000 C 0 0 5.3090 -7.5990 0.0000 C 0 0 4.7594 -8.2142 0.0000 C 0 0 5.0158 -8.9988 0.0000 C 0 0 4.4650 -9.6134 0.0000 C 0 0 4.6700 -10.2408 0.0000 C 0 0 3.9518 -8.0457 0.0000 C 0 0 3.6939 -7.2622 0.0000 C 0 0 4.2436 -6.6470 0.0000 C 0 0 3.9838 -5.8635 0.0000 O 0 0 3.1757 -5.6961 0.0000 C 0 0 2.9160 -4.9126 0.0000 C 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 5 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 2528267 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 6.8508 -5.8796 0.0000 C 0 0 6.4100 -6.3708 0.0000 C 0 0 5.6024 -6.2011 0.0000 C 0 0 5.0511 -6.8155 0.0000 C 0 0 5.3090 -7.5990 0.0000 C 0 0 4.7594 -8.2142 0.0000 C 0 0 3.9518 -8.0457 0.0000 C 0 0 3.6939 -7.2622 0.0000 C 0 0 4.2436 -6.6470 0.0000 C 0 0 3.9838 -5.8635 0.0000 O 0 0 3.1757 -5.6961 0.0000 C 0 0 2.9160 -4.9126 0.0000 C 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 2528587 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8156 -0.5903 0.0000 C 0 0 -2.3795 -1.5846 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 20 22 1 0 16 23 2 0 23 24 1 0 12 24 1 0 24 25 2 0 10 25 1 0 M END > 2533691 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 N 0 0 -2.5211 -1.6693 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 F 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 6 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 M END > 2533713 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 -2.3750 -6.5150 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4562 -3.4943 0.0000 F 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 9 13 1 0 13 14 1 0 14 15 2 0 7 15 1 0 15 16 1 0 11 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 17 23 1 0 M END > 2535134 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2725 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4562 -3.4943 0.0000 F 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 14 18 2 0 6 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 19 25 1 0 M END > 2536255 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 4.6141 -4.7174 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.2671 -1.8862 0.0000 O 0 0 3.7353 -1.2063 0.0000 C 0 0 3.3811 -0.4607 0.0000 C 0 0 2.7232 -0.4080 0.0000 O 0 0 3.8493 0.2192 0.0000 N 0 0 3.4951 0.9647 0.0000 C 0 0 3.9620 1.6449 0.0000 C 0 0 3.6066 2.3893 0.0000 C 0 0 2.7841 2.4537 0.0000 C 0 0 2.3171 1.7736 0.0000 C 0 0 2.6726 1.0292 0.0000 N 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 5 17 1 0 17 18 2 0 2 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 2 0 19 27 1 0 M END > 2550763 > 1 $$$$ SciTegic03261213302D 19 21 0 0 0 0 999 V2000 5.1751 -5.3881 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 N 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 M END > 2556821 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 4.4639 -5.1913 0.0000 O 0 0 4.0639 -5.7162 0.0000 S 0 0 3.8094 -5.1073 0.0000 O 0 0 3.2451 -5.6110 0.0000 N 0 0 2.7448 -6.2669 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.3824 -6.4778 0.0000 C 0 0 3.8825 -7.1341 0.0000 C 0 0 4.2010 -7.8952 0.0000 C 0 0 5.0192 -7.9999 0.0000 C 0 0 5.5191 -7.3437 0.0000 C 0 0 5.2007 -6.5825 0.0000 C 0 0 5.3379 -8.7613 0.0000 C 0 0 5.5926 -9.3703 0.0000 N 0 0 1 2 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 4 9 1 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 2 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 22 25 1 0 25 26 3 0 M END > 2556927 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 3.5549 -2.2735 0.0000 C 0 0 3.7595 -2.9010 0.0000 C 0 0 3.2083 -3.5153 0.0000 O 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 5.1751 -5.3881 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 4 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 2558271 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 3.6491 -3.0241 0.0000 C 0 0 3.2083 -3.5153 0.0000 O 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2366 -6.6520 0.0000 C 0 0 4.8825 -6.7876 0.0000 C 0 0 3.7963 -7.1437 0.0000 C 0 0 4.4422 -7.2791 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 6 21 1 0 21 22 1 0 21 23 1 0 21 24 1 0 M END > 2558837 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 7.1346 -4.4792 0.0000 C 0 0 6.6952 -4.9717 0.0000 C 0 0 5.8870 -4.8044 0.0000 C 0 0 5.3374 -5.4202 0.0000 O 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 8 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 2559335 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 3.5549 -2.2735 0.0000 C 0 0 3.7595 -2.9010 0.0000 C 0 0 3.2083 -3.5153 0.0000 O 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 5.1751 -5.3881 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 4.1850 -6.4948 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 4 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 2559491 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 -1.3293 -7.5544 0.0000 C 0 0 -0.8937 -7.0568 0.0000 C 0 0 -0.0824 -7.2170 0.0000 O 0 0 0.4624 -6.5948 0.0000 C 0 0 0.1922 -5.8061 0.0000 C 0 0 0.7380 -5.1875 0.0000 C 0 0 1.5542 -5.3574 0.0000 C 0 0 1.8169 -6.1394 0.0000 C 0 0 2.6256 -6.3027 0.0000 C 0 0 2.8883 -7.0847 0.0000 C 0 0 2.3425 -7.7034 0.0000 C 0 0 1.5338 -7.5401 0.0000 C 0 0 1.2711 -6.7581 0.0000 C 0 0 2.1050 -4.7405 0.0000 S 0 0 2.7523 -4.8755 0.0000 O 0 0 2.3118 -5.3685 0.0000 O 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3331 -3.2938 0.0000 N 0 0 1.8516 -2.6404 0.0000 N 0 0 1.0677 -2.8907 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3699 -3.7130 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 4 13 1 0 8 13 1 0 7 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 2567795 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -5.2474 0.8774 0.0000 C 0 0 -4.6785 1.2119 0.0000 O 0 0 -3.9602 0.8053 0.0000 C 0 0 -3.2484 1.2225 0.0000 C 0 0 -2.5313 0.8147 0.0000 C 0 0 -2.5257 -0.0103 0.0000 C 0 0 -1.8090 -0.4198 0.0000 O 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.0881 -1.6548 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.6228 -3.4596 0.0000 O 0 0 5.9119 -4.0530 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 -3.2376 -0.4274 0.0000 C 0 0 -3.9547 -0.0196 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 2 0 17 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 2 0 21 28 1 0 6 29 1 0 29 30 2 0 3 30 1 0 M END > 2568236 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 -2.9665 0.3361 0.0000 Br 0 0 -2.6941 -0.2651 0.0000 C 0 0 -1.8860 -0.4313 0.0000 O 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5459 -1.5916 0.0000 C 0 0 -3.1020 -0.9822 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1554 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 2 6 2 0 4 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 13 17 1 0 17 18 1 0 10 18 2 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 2568550 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 4.6140 -3.2260 0.0000 C 0 0 4.8209 -3.8528 0.0000 O 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.6224 -6.3150 0.0000 O 0 0 2.8292 -6.9419 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 Cl 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 2 0 3 10 1 0 9 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 21 22 1 0 22 23 2 0 14 23 1 0 17 23 1 0 M END > 2569763 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 6.5332 -4.9382 0.0000 C 0 0 5.8870 -4.8044 0.0000 C 0 0 5.3374 -5.4202 0.0000 O 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 2571088 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 5.1751 -5.3881 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.7315 -6.1906 0.0000 Br 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.7118 -3.9772 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 2 8 1 0 8 9 1 0 6 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 2571092 > 1 $$$$ SciTegic03261213302D 12 14 0 0 0 0 999 V2000 0.3664 -2.4568 0.0000 C 0 0 -0.3957 -2.9182 0.0000 C 0 0 -0.3469 -3.7245 0.0000 C 0 0 -0.9612 -4.2691 0.0000 N 0 0 -0.6377 -5.0131 0.0000 S 0 0 0.1834 -4.9415 0.0000 N 0 0 0.3209 -4.1390 0.0000 C 0 0 1.0682 -3.7004 0.0000 C 0 0 1.8147 -3.9839 0.0000 N 0 0 2.3531 -3.2858 0.0000 N 0 0 1.8760 -2.6177 0.0000 N 0 0 1.0782 -2.8738 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 1 12 1 0 8 12 2 0 M END > 2573886 > 1 $$$$ SciTegic03261213302D 21 23 0 0 1 0 999 V2000 0.3603 -4.7925 0.0000 N 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 2.9237 -1.7458 0.0000 O 0 0 3.2399 -0.9838 0.0000 C 0 0 4.0586 -0.8784 0.0000 C 0 0 4.4592 -1.4028 0.0000 O 0 0 2.7382 -0.3290 0.0000 C 0 0 2.9911 0.2806 0.0000 O 0 0 1.9201 -0.4361 0.0000 C 0 0 1.5187 0.0877 0.0000 O 0 0 1.6039 -1.1981 0.0000 C 0 0 0.9494 -1.2840 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 6 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 11 20 1 0 20 21 1 0 M END > 2581087 > 1 $$$$ SciTegic03261213302D 17 19 0 0 0 0 999 V2000 -0.9395 -2.5609 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 0.3569 -1.8088 0.0000 Br 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 5 9 1 0 9 10 1 0 2 10 2 0 10 11 1 0 7 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 M END > 2584540 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 F 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2469 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -1.2496 -0.0901 0.0000 F 0 0 -3.9655 -0.0324 0.0000 C 0 0 -4.5401 0.2923 0.0000 N 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 22 23 1 0 20 24 1 0 24 25 3 0 13 26 2 0 26 27 1 0 10 27 1 0 27 28 2 0 8 28 1 0 M END > 2584961 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -1.2338 -6.5184 0.0000 F 0 0 -1.8039 -6.1859 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -3.2328 -6.1797 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5637 0.0000 Cl 0 0 3.1553 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 -3.9494 -6.5894 0.0000 C 0 0 -4.5224 -6.9169 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 13 17 1 0 17 18 1 0 18 19 2 0 11 19 1 0 19 20 1 0 15 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 4 27 1 0 27 28 3 0 M END > 2584963 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 4.3185 -6.3251 0.0000 F 0 0 4.0639 -5.7162 0.0000 C 0 0 4.4639 -5.1913 0.0000 F 0 0 4.7184 -5.8002 0.0000 F 0 0 3.2451 -5.6110 0.0000 C 0 0 2.7448 -6.2669 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 N 0 0 2.1077 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 N 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.4259 -6.8179 0.0000 C 0 0 1.6686 -7.5991 0.0000 O 0 0 0.9893 -8.0672 0.0000 C 0 0 0.3341 -7.5659 0.0000 C 0 0 0.6085 -6.7879 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 7 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 20 24 2 0 M END > 2594575 > 1 $$$$ SciTegic03261213302D 28 32 0 0 0 0 999 V2000 4.5587 -10.4799 0.0000 C 0 0 3.9758 -10.1704 0.0000 C 0 0 3.4164 -10.5207 0.0000 C 0 0 3.9993 -10.8299 0.0000 C 0 0 3.9458 -9.3454 0.0000 C 0 0 4.6449 -8.9074 0.0000 C 0 0 4.6151 -8.0829 0.0000 C 0 0 3.8882 -7.6982 0.0000 C 0 0 3.1871 -8.1346 0.0000 C 0 0 3.2169 -8.9590 0.0000 C 0 0 3.7995 -6.8776 0.0000 C 0 0 3.0758 -6.4683 0.0000 N 0 0 3.2514 -5.6534 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5309 -4.3571 0.0000 N 0 0 4.2343 -4.7752 0.0000 N 0 0 4.0644 -5.5756 0.0000 C 0 0 4.4080 -6.3327 0.0000 S 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 14 25 2 0 25 26 1 0 26 27 2 0 13 27 1 0 27 28 1 0 11 28 1 0 M END > 2637463 > 1 $$$$ SciTegic03261213302D 25 29 0 0 0 0 999 V2000 2.6575 -9.3092 0.0000 F 0 0 3.2168 -8.9587 0.0000 C 0 0 3.9457 -9.3450 0.0000 C 0 0 4.6447 -8.9069 0.0000 C 0 0 4.6149 -8.0826 0.0000 C 0 0 3.8880 -7.6978 0.0000 C 0 0 3.1869 -8.1342 0.0000 C 0 0 3.7992 -6.8773 0.0000 C 0 0 3.0756 -6.4681 0.0000 N 0 0 3.2511 -5.6532 0.0000 N 0 0 2.9159 -4.9127 0.0000 C 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3672 -2.8898 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 3.5307 -4.3571 0.0000 N 0 0 4.2341 -4.7751 0.0000 N 0 0 4.0641 -5.5755 0.0000 C 0 0 4.4077 -6.3325 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 11 22 2 0 22 23 1 0 23 24 2 0 10 24 1 0 24 25 1 0 8 25 1 0 M END > 2637465 > 1 $$$$ SciTegic03261213302D 25 29 0 0 0 0 999 V2000 3.9697 -10.0049 0.0000 F 0 0 3.9458 -9.3453 0.0000 C 0 0 4.6448 -8.9073 0.0000 C 0 0 4.6150 -8.0828 0.0000 C 0 0 3.8882 -7.6981 0.0000 C 0 0 3.1870 -8.1345 0.0000 C 0 0 3.2169 -8.9589 0.0000 C 0 0 3.7994 -6.8775 0.0000 C 0 0 3.0757 -6.4683 0.0000 N 0 0 3.2513 -5.6533 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5308 -4.3571 0.0000 N 0 0 4.2342 -4.7752 0.0000 N 0 0 4.0643 -5.5756 0.0000 C 0 0 4.4079 -6.3327 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 11 22 2 0 22 23 1 0 23 24 2 0 10 24 1 0 24 25 1 0 8 25 1 0 M END > 2637467 > 1 $$$$ SciTegic03261213302D 24 28 0 0 0 0 999 V2000 2.1075 -4.7450 0.0000 C 0 0 2.9156 -4.9124 0.0000 C 0 0 3.5192 -4.3522 0.0000 N 0 0 4.2319 -4.7509 0.0000 N 0 0 4.0620 -5.5645 0.0000 C 0 0 4.4025 -6.3083 0.0000 S 0 0 3.8076 -6.8699 0.0000 C 0 0 3.0732 -6.4670 0.0000 N 0 0 3.2518 -5.6663 0.0000 N 0 0 3.9124 -7.6884 0.0000 C 0 0 3.2976 -8.2340 0.0000 C 0 0 3.4636 -9.0419 0.0000 C 0 0 4.2463 -9.3020 0.0000 C 0 0 4.8630 -8.7542 0.0000 N 0 0 4.6969 -7.9463 0.0000 C 0 0 1.8484 -3.9630 0.0000 N 0 0 2.3296 -3.2914 0.0000 N 0 0 1.8487 -2.6396 0.0000 N 0 0 1.0666 -2.8902 0.0000 C 0 0 0.3549 -2.4689 0.0000 C 0 0 -0.3670 -2.8898 0.0000 C 0 0 -0.3672 -3.7118 0.0000 C 0 0 0.3545 -4.1331 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 2 9 1 0 5 9 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 1 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 2637469 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 -1.7649 1.9184 0.0000 C 0 0 -1.7699 1.2584 0.0000 O 0 0 -1.0584 0.8398 0.0000 C 0 0 -0.3415 1.2481 0.0000 C 0 0 0.3704 0.8312 0.0000 C 0 0 0.3655 0.0062 0.0000 C 0 0 -0.3515 -0.4019 0.0000 C 0 0 -0.3548 -1.2273 0.0000 C 0 0 0.3581 -1.6434 0.0000 N 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 -1.0634 0.0149 0.0000 C 0 0 -1.6370 -0.3115 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 10 18 1 0 14 18 2 0 7 19 2 0 3 19 1 0 19 20 1 0 M END > 2720822 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 -3.1087 1.1384 0.0000 C 0 0 -2.5345 0.8130 0.0000 O 0 0 -2.5274 -0.0124 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.0881 -1.6548 0.0000 C 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -1.8102 -0.4203 0.0000 C 0 0 -1.2410 -0.0865 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 13 17 1 0 17 18 2 0 10 18 1 0 7 19 2 0 3 19 1 0 19 20 1 0 M END > 2721012 > 1 $$$$ SciTegic03261213302D 18 20 0 0 0 0 999 V2000 -1.6370 -0.3115 0.0000 O 0 0 -1.0634 0.0149 0.0000 C 0 0 -1.0584 0.8398 0.0000 C 0 0 -0.3415 1.2481 0.0000 C 0 0 0.3704 0.8312 0.0000 C 0 0 0.3655 0.0062 0.0000 C 0 0 -0.3515 -0.4019 0.0000 C 0 0 -0.3548 -1.2273 0.0000 C 0 0 0.3581 -1.6434 0.0000 N 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 10 18 1 0 14 18 2 0 M END > 2722742 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 -0.9082 2.4061 0.0000 C 0 0 -0.3382 2.0735 0.0000 O 0 0 -0.3415 1.2481 0.0000 C 0 0 -1.0584 0.8398 0.0000 C 0 0 -1.0634 0.0149 0.0000 C 0 0 -0.3515 -0.4019 0.0000 C 0 0 -0.3548 -1.2273 0.0000 C 0 0 0.3581 -1.6434 0.0000 N 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3655 0.0062 0.0000 C 0 0 0.3704 0.8312 0.0000 C 0 0 1.0887 1.2380 0.0000 O 0 0 1.6578 0.9038 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 9 17 1 0 13 17 2 0 6 18 1 0 18 19 2 0 3 19 1 0 19 20 1 0 20 21 1 0 M END > 2722754 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 -3.0586 1.1784 0.0000 C 0 0 -2.4883 0.8460 0.0000 C 0 0 -1.7716 1.2555 0.0000 O 0 0 -1.0584 0.8398 0.0000 C 0 0 -1.0634 0.0149 0.0000 C 0 0 -0.3515 -0.4019 0.0000 C 0 0 -0.3548 -1.2273 0.0000 C 0 0 0.3581 -1.6434 0.0000 N 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3655 0.0062 0.0000 C 0 0 0.3704 0.8312 0.0000 C 0 0 -0.3415 1.2481 0.0000 C 0 0 -0.3348 2.0735 0.0000 O 0 0 0.2393 2.3991 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 9 17 1 0 13 17 2 0 6 18 2 0 18 19 1 0 19 20 2 0 4 20 1 0 20 21 1 0 21 22 1 0 M END > 2722756 > 1 $$$$ SciTegic03261213302D 14 15 0 0 0 0 999 V2000 2.7547 -4.8796 0.0000 C 0 0 2.1082 -4.7458 0.0000 C 0 0 1.6692 -5.2389 0.0000 C 0 0 1.8489 -3.9633 0.0000 N 0 0 2.3304 -3.2914 0.0000 N 0 0 1.8492 -2.6393 0.0000 N 0 0 1.0667 -2.8899 0.0000 C 0 0 0.3546 -2.4685 0.0000 C 0 0 -0.3677 -2.8895 0.0000 C 0 0 -0.3679 -3.7121 0.0000 C 0 0 0.3542 -4.1335 0.0000 C 0 0 1.0665 -3.7125 0.0000 C 0 0 -1.0854 -2.4814 0.0000 C 0 0 -1.6593 -2.1550 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 3 0 M END > 2737663 > 1 $$$$ SciTegic03261213302D 18 20 0 0 0 0 999 V2000 -1.6529 -3.7929 0.0000 O 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.0840 -4.7843 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 7 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 M END > 2737747 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 4.6089 -3.2169 0.0000 C 0 0 4.8183 -3.8427 0.0000 O 0 0 4.2718 -4.4612 0.0000 C 0 0 4.5324 -5.2438 0.0000 C 0 0 3.9849 -5.8610 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0855 -2.4832 0.0000 C 0 0 -1.6543 -2.8176 0.0000 O 0 0 -1.0909 -1.8232 0.0000 O 0 0 3.4636 -4.2955 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 14 18 1 0 18 19 2 0 18 20 1 0 7 21 2 0 3 21 1 0 M END > 2737761 > 1 $$$$ SciTegic03261213302D 24 28 0 0 0 0 999 V2000 4.7861 -3.4660 0.0000 C 0 0 4.4375 -2.7182 0.0000 C 0 0 3.6156 -2.6461 0.0000 C 0 0 3.1442 -3.3201 0.0000 C 0 0 3.4909 -4.0697 0.0000 C 0 0 4.3128 -4.1417 0.0000 C 0 0 2.3189 -3.3064 0.0000 N 0 0 1.8368 -3.9535 0.0000 N 0 0 1.0631 -3.6925 0.0000 C 0 0 0.3913 -4.1333 0.0000 C 0 0 -0.3839 -3.7037 0.0000 C 0 0 -0.3757 -2.8832 0.0000 C 0 0 -0.9912 -2.3212 0.0000 N 0 0 -0.6505 -1.5791 0.0000 N 0 0 0.2182 -1.6986 0.0000 N 0 0 0.3426 -2.4832 0.0000 C 0 0 1.0906 -2.9112 0.0000 C 0 0 1.8512 -2.6331 0.0000 N 0 0 -1.0476 -0.8555 0.0000 C 0 0 -0.6795 -0.1205 0.0000 C 0 0 -1.1341 0.5681 0.0000 C 0 0 -1.9576 0.5185 0.0000 C 0 0 -2.3265 -0.2194 0.0000 C 0 0 -1.8719 -0.9079 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 12 16 1 0 16 17 1 0 9 17 1 0 17 18 2 0 7 18 1 0 14 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 2741138 > 1 $$$$ SciTegic03261213302D 13 14 0 0 0 0 999 V2000 3.3820 -6.3211 0.0000 N 0 0 3.1746 -5.6949 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 M END > 2744231 > 1 $$$$ SciTegic03261213302D 13 14 0 0 0 0 999 V2000 2.0532 -4.5870 0.0000 C 0 0 1.8464 -3.9617 0.0000 N 0 0 2.3269 -3.2914 0.0000 N 0 0 1.8468 -2.6409 0.0000 N 0 0 1.0663 -2.8910 0.0000 C 0 0 0.3560 -2.4706 0.0000 C 0 0 -0.3645 -2.8906 0.0000 C 0 0 -0.3647 -3.7110 0.0000 C 0 0 0.3556 -4.1314 0.0000 C 0 0 1.0661 -3.7114 0.0000 C 0 0 0.3585 -4.9549 0.0000 N 0 3 -0.2105 -5.2866 0.0000 O 0 0 0.9301 -5.2820 0.0000 O 0 5 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 9 11 1 0 11 12 2 0 11 13 1 0 M CHG 2 11 1 13 -1 M END > 2748365 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 3.3548 -4.4198 0.0000 O 0 0 2.9160 -4.9126 0.0000 C 0 0 2.1077 -4.7452 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1756 -5.6960 0.0000 N 0 0 3.9838 -5.8634 0.0000 N 0 0 4.2435 -6.6469 0.0000 C 0 0 3.6952 -7.2639 0.0000 C 0 0 3.9548 -8.0473 0.0000 C 0 0 3.4066 -8.6643 0.0000 C 0 0 3.6649 -9.4477 0.0000 C 0 0 3.1157 -10.0632 0.0000 C 0 0 2.3080 -9.8953 0.0000 C 0 0 2.0496 -9.1120 0.0000 C 0 0 2.5988 -8.4964 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 M END > 2749166 > 1 $$$$ SciTegic03261213302D 15 16 0 0 0 0 999 V2000 -1.6526 -2.8131 0.0000 O 0 0 -1.0829 -2.4806 0.0000 C 0 0 -1.0863 -1.8210 0.0000 O 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 0.3576 -4.9577 0.0000 N 0 3 -0.2122 -5.2899 0.0000 O 0 0 0.9302 -5.2852 0.0000 O 0 5 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 7 11 1 0 11 12 2 0 4 12 1 0 6 13 1 0 13 14 2 0 13 15 1 0 M CHG 2 13 1 15 -1 M END > 2752679 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2605 1.2135 0.0000 C 0 0 -3.9712 0.7944 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 14 26 2 0 26 27 1 0 11 27 1 0 27 28 2 0 9 28 1 0 M END > 2760696 > 1 $$$$ SciTegic03261213302D 30 34 0 0 0 0 999 V2000 5.4647 -3.4942 0.0000 F 0 0 4.8056 -3.4419 0.0000 C 0 0 4.4502 -2.6957 0.0000 C 0 0 3.6263 -2.6303 0.0000 C 0 0 3.1596 -3.3091 0.0000 C 0 0 3.5131 -4.0574 0.0000 C 0 0 4.3370 -4.1227 0.0000 C 0 0 2.3327 -3.3053 0.0000 N 0 0 1.8521 -3.9596 0.0000 N 0 0 1.0678 -3.7105 0.0000 C 0 0 0.3557 -4.1342 0.0000 C 0 0 -0.3688 -3.7141 0.0000 C 0 0 -0.3705 -2.8897 0.0000 C 0 0 -1.0891 -2.4804 0.0000 N 0 0 -1.0944 -1.6534 0.0000 C 0 0 -0.5238 -1.3193 0.0000 O 0 0 -1.8129 -1.2440 0.0000 C 0 0 -2.5340 -1.6624 0.0000 C 0 0 -3.2517 -1.2555 0.0000 C 0 0 -3.9627 -1.6738 0.0000 C 0 0 -4.6804 -1.2669 0.0000 C 0 0 -4.6870 -0.4420 0.0000 C 0 0 -3.9759 -0.0237 0.0000 C 0 0 -3.2582 -0.4305 0.0000 C 0 0 -2.5472 -0.0122 0.0000 O 0 0 -1.8195 -0.4190 0.0000 C 0 0 -1.2505 -0.0822 0.0000 O 0 0 0.3514 -2.4665 0.0000 C 0 0 1.0657 -2.8866 0.0000 C 0 0 1.8487 -2.6335 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 25 26 1 0 17 26 1 0 26 27 2 0 13 28 2 0 28 29 1 0 10 29 1 0 29 30 2 0 8 30 1 0 M END > 2765306 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 7.2248 0.8071 0.0000 F 0 0 6.8917 0.2374 0.0000 C 0 0 7.3003 -0.4793 0.0000 C 0 0 6.8840 -1.1915 0.0000 C 0 0 6.0590 -1.1871 0.0000 C 0 0 5.6505 -0.4704 0.0000 C 0 0 6.0668 0.2419 0.0000 C 0 0 5.6410 -1.8988 0.0000 C 0 0 5.9668 -2.4727 0.0000 O 0 0 4.8156 -1.8931 0.0000 C 0 0 4.3975 -2.6049 0.0000 O 0 0 3.5721 -2.5992 0.0000 C 0 0 3.2462 -2.0253 0.0000 O 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 17 22 1 0 22 23 2 0 15 23 1 0 M END > 2765596 > 1 $$$$ SciTegic03261213302D 13 14 0 0 0 0 999 V2000 -1.6546 -4.4498 0.0000 N 0 0 -1.0819 -4.1224 0.0000 C 0 0 -0.3658 -3.7129 0.0000 C 0 0 0.3569 -4.1321 0.0000 C 0 0 1.0675 -3.7094 0.0000 C 0 0 1.8499 -3.9581 0.0000 N 0 0 2.3293 -3.3054 0.0000 N 0 0 1.8466 -2.6351 0.0000 N 0 0 1.0655 -2.8876 0.0000 C 0 0 0.3528 -2.4685 0.0000 C 0 0 -0.3678 -2.8911 0.0000 C 0 0 -1.0860 -2.4852 0.0000 C 0 0 -1.6603 -2.1606 0.0000 N 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 5 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 11 12 1 0 12 13 3 0 M END > 2772984 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 1.7689 3.2484 0.0000 C 0 0 2.4269 3.1979 0.0000 O 0 0 2.7841 2.4537 0.0000 C 0 0 3.6066 2.3893 0.0000 C 0 0 3.9620 1.6449 0.0000 C 0 0 3.4951 0.9647 0.0000 C 0 0 3.8493 0.2192 0.0000 N 0 0 3.3811 -0.4607 0.0000 C 0 0 2.7232 -0.4080 0.0000 O 0 0 3.7353 -1.2063 0.0000 C 0 0 3.2671 -1.8862 0.0000 O 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 2.6726 1.0292 0.0000 C 0 0 2.3171 1.7736 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 12 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 2 0 19 27 1 0 6 28 1 0 28 29 2 0 3 29 1 0 M END > 2773008 > 1 $$$$ SciTegic03261213302D 31 34 0 0 1 0 999 V2000 7.3140 -7.2831 0.0000 C 0 0 6.6677 -7.1492 0.0000 C 0 0 6.1189 -7.7652 0.0000 C 0 0 5.3110 -7.5978 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.6009 -6.1986 0.0000 C 0 0 6.4087 -6.3659 0.0000 C 0 0 4.2438 -6.6472 0.0000 S 0 0 3.8048 -7.1401 0.0000 O 0 0 3.5974 -6.5136 0.0000 O 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5330 -5.2472 0.0000 C 0 0 4.2747 -4.4636 0.0000 C 0 0 4.8243 -3.8482 0.0000 C 0 0 5.6318 -4.0164 0.0000 C 0 0 5.8902 -4.7999 0.0000 C 0 0 6.5362 -4.9344 0.0000 C 0 0 5.3406 -5.4153 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 11 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 29 31 2 0 25 31 1 0 M END > 2775257 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 1.8828 4.6736 0.0000 C 0 0 2.5409 4.6231 0.0000 O 0 0 2.8981 3.8789 0.0000 C 0 0 3.7206 3.8146 0.0000 C 0 0 4.0761 3.0701 0.0000 C 0 0 3.6091 2.3901 0.0000 C 0 0 3.9632 1.6445 0.0000 C 0 0 3.4951 0.9646 0.0000 C 0 0 3.8492 0.2191 0.0000 N 0 0 3.3811 -0.4608 0.0000 C 0 0 2.7232 -0.4081 0.0000 O 0 0 3.7353 -1.2063 0.0000 C 0 0 3.2670 -1.8862 0.0000 O 0 0 3.6212 -2.6317 0.0000 C 0 0 4.4436 -2.6972 0.0000 C 0 0 4.7982 -3.4420 0.0000 C 0 0 4.3305 -4.1215 0.0000 C 0 0 4.6141 -4.7173 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 2.7866 2.4545 0.0000 C 0 0 2.4312 3.1989 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 14 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 23 28 1 0 28 29 2 0 21 29 1 0 6 30 1 0 30 31 2 0 3 31 1 0 M END > 2775663 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 4.6141 -4.7173 0.0000 C 0 0 4.3305 -4.1215 0.0000 C 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6212 -2.6317 0.0000 C 0 0 3.2670 -1.8862 0.0000 O 0 0 3.7353 -1.2063 0.0000 C 0 0 3.3811 -0.4608 0.0000 C 0 0 2.7232 -0.4081 0.0000 O 0 0 3.8492 0.2191 0.0000 N 0 0 3.4951 0.9646 0.0000 C 0 0 3.9632 1.6445 0.0000 C 0 0 3.6091 2.3901 0.0000 O 0 0 4.0773 3.0699 0.0000 C 0 0 3.7244 3.8156 0.0000 C 0 0 4.1937 4.4940 0.0000 C 0 0 5.0160 4.4268 0.0000 C 0 0 5.3688 3.6811 0.0000 C 0 0 4.8996 3.0027 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 5 20 1 0 20 21 2 0 2 21 1 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 24 29 1 0 29 30 2 0 22 30 1 0 M END > 2775665 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 4.6141 -4.7174 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.2671 -1.8862 0.0000 O 0 0 3.7353 -1.2063 0.0000 C 0 0 3.3811 -0.4607 0.0000 C 0 0 2.7232 -0.4080 0.0000 O 0 0 3.8493 0.2192 0.0000 N 0 0 3.4951 0.9647 0.0000 C 0 0 3.9620 1.6449 0.0000 C 0 0 3.6066 2.3893 0.0000 C 0 0 2.7841 2.4537 0.0000 C 0 0 2.4997 3.0493 0.0000 F 0 0 2.3171 1.7736 0.0000 C 0 0 2.6726 1.0292 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 11 17 1 0 5 18 1 0 18 19 2 0 2 19 1 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 2 0 20 28 1 0 M END > 2775667 > 1 $$$$ SciTegic03261213302D 32 35 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 N 0 0 6.0917 -2.8309 0.0000 C 0 0 6.7493 -2.8853 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2726 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 -3.0459 0.4765 0.0000 N 0 3 -3.7030 0.5383 0.0000 O 0 0 -2.6639 1.0146 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 22 26 2 0 24 27 1 0 27 28 2 0 27 29 1 0 18 30 2 0 30 31 1 0 14 31 1 0 31 32 2 0 12 32 1 0 M CHG 2 27 1 29 -1 M END > 2786668 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -3.0829 -2.8207 0.0000 C 0 0 -2.5130 -2.4877 0.0000 O 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2391 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.0990 -0.0014 0.0000 O 0 0 -1.1043 0.6586 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 3 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 17 21 1 0 21 22 1 0 14 22 2 0 19 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 23 29 1 0 M END > 2786964 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -1.1079 -0.0046 0.0000 O 0 0 -1.1150 0.6553 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -2.5152 -2.4947 0.0000 O 0 0 -3.0842 -2.8292 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 18 25 1 0 25 26 1 0 26 27 1 0 14 28 2 0 28 29 1 0 11 29 1 0 29 30 2 0 9 30 1 0 M END > 2786966 > 1 $$$$ SciTegic03261213302D 19 21 0 0 0 0 999 V2000 5.5509 -6.0338 0.0000 O 0 0 5.3414 -5.4079 0.0000 C 0 0 5.7787 -4.9137 0.0000 O 0 0 4.5324 -5.2438 0.0000 C 0 0 3.9849 -5.8610 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.4636 -4.2955 0.0000 C 0 0 4.2718 -4.4612 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 7 18 1 0 18 19 2 0 4 19 1 0 M END > 2868906 > 1 $$$$ SciTegic03261213302D 28 32 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8133 -0.4274 0.0000 C 0 0 -2.5369 -0.0091 0.0000 C 0 0 -3.2472 -0.4331 0.0000 C 0 0 -4.0303 -0.1855 0.0000 O 0 0 -4.5090 -0.8593 0.0000 C 0 0 -4.0250 -1.5092 0.0000 O 0 0 -3.2439 -1.2553 0.0000 C 0 0 -2.5303 -1.6737 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 17 21 1 0 21 22 2 0 14 22 1 0 6 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 M END > 2883009 > 1 $$$$ SciTegic03261213302D 23 27 0 0 0 0 999 V2000 3.8572 -5.8434 0.0000 C 0 0 3.1876 -5.7151 0.0000 C 0 0 2.9251 -4.9468 0.0000 N 0 0 2.1439 -4.7848 0.0000 C 0 0 1.5955 -5.4010 0.0000 C 0 0 0.2755 -5.8519 0.0000 C 0 0 -0.5255 -5.6966 0.0000 C 0 0 -1.0738 -6.3129 0.0000 C 0 0 -0.8113 -7.0812 0.0000 C 0 0 -0.0006 -7.2332 0.0000 C 0 0 0.5380 -6.6202 0.0000 C 0 0 1.3292 -6.7789 0.0000 S 0 0 1.8579 -6.1693 0.0000 C 0 0 2.6688 -6.3213 0.0000 N 0 0 1.8760 -3.9753 0.0000 N 0 0 2.3775 -3.2937 0.0000 N 0 0 1.8810 -2.6198 0.0000 N 0 0 1.0728 -2.8780 0.0000 C 0 0 0.3377 -2.4422 0.0000 C 0 0 -0.4085 -2.8764 0.0000 C 0 0 -0.4094 -3.7258 0.0000 C 0 0 0.3360 -4.1616 0.0000 C 0 0 1.0719 -3.7273 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 6 11 2 0 11 12 1 0 12 13 1 0 5 13 1 0 13 14 2 0 2 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 2900650 > 1 $$$$ SciTegic03261213302D 13 14 0 0 0 0 999 V2000 3.3537 -4.4192 0.0000 N 0 0 2.9150 -4.9119 0.0000 C 0 0 3.1226 -5.5380 0.0000 O 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 M END > 2912204 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 4.5939 -8.1840 0.0000 O 0 5 3.9480 -8.0481 0.0000 N 0 3 3.5076 -8.5396 0.0000 O 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 7 19 1 0 19 20 2 0 4 20 1 0 M CHG 2 1 -1 2 1 M END > 3153165 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 7.1346 -4.4792 0.0000 C 0 0 6.6952 -4.9717 0.0000 O 0 0 5.8870 -4.8044 0.0000 C 0 0 5.6799 -4.1777 0.0000 O 0 0 5.3374 -5.4202 0.0000 N 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 3248304 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 3.6491 -3.0241 0.0000 C 0 0 3.2083 -3.5153 0.0000 O 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 5.1751 -5.3881 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2350 -6.6525 0.0000 C 0 0 3.7942 -7.1437 0.0000 C 0 0 4.8807 -6.7888 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 3 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 7 22 1 0 22 23 1 0 22 24 1 0 M END > 3615167 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 4.1850 -6.4948 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 3.2583 -3.6731 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 5.1751 -5.3881 0.0000 Br 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 2 8 1 0 8 9 1 0 4 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 3615579 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 7.6089 -5.8948 0.0000 C 0 0 6.9620 -5.7578 0.0000 C 0 0 6.7054 -4.9716 0.0000 O 0 0 5.8963 -4.8001 0.0000 C 0 0 5.6391 -4.0162 0.0000 C 0 0 4.8222 -3.8500 0.0000 C 0 0 4.2720 -4.4648 0.0000 C 0 0 3.4646 -4.2954 0.0000 C 0 0 2.9144 -4.9102 0.0000 C 0 0 3.1716 -5.6941 0.0000 C 0 0 3.9790 -5.8634 0.0000 C 0 0 4.5292 -5.2487 0.0000 C 0 0 5.3366 -5.4180 0.0000 C 0 0 2.1050 -4.7405 0.0000 S 0 0 1.6641 -5.2334 0.0000 O 0 0 2.3112 -5.3688 0.0000 O 0 0 1.8466 -3.9549 0.0000 N 0 0 2.3332 -3.2938 0.0000 N 0 0 1.8516 -2.6403 0.0000 N 0 0 1.0676 -2.8907 0.0000 C 0 0 0.3549 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1358 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 7 12 1 0 12 13 2 0 4 13 1 0 9 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 3616000 > 1 $$$$ SciTegic03261213302D 22 25 0 0 0 0 999 V2000 3.3537 -4.4192 0.0000 O 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1746 -5.6949 0.0000 N 0 0 3.9824 -5.8623 0.0000 C 0 0 4.2378 -6.6441 0.0000 C 0 0 5.0544 -6.8199 0.0000 C 0 0 5.5999 -6.1985 0.0000 C 0 0 6.4208 -6.1936 0.0000 C 0 0 6.6692 -5.4058 0.0000 C 0 0 6.0094 -4.9363 0.0000 C 0 0 5.3443 -5.4174 0.0000 C 0 0 4.5372 -5.2386 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 17 21 1 0 21 22 2 0 14 22 1 0 M END > 3648137 > 1 $$$$ SciTegic03261213302D 10 11 0 0 0 0 999 V2000 0.3581 -1.8120 0.0000 C 0 0 0.3560 -2.4706 0.0000 C 0 0 -0.3645 -2.8906 0.0000 C 0 0 -0.3647 -3.7110 0.0000 C 0 0 0.3556 -4.1314 0.0000 C 0 0 1.0661 -3.7114 0.0000 C 0 0 1.8464 -3.9617 0.0000 N 0 0 2.3269 -3.2914 0.0000 N 0 0 1.8468 -2.6409 0.0000 N 0 0 1.0663 -2.8910 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 2 10 1 0 6 10 2 0 M END > 3716887 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 0.5351 -4.6868 0.0000 O 0 5 0.7898 -5.2957 0.0000 N 0 3 0.3896 -5.8205 0.0000 O 0 0 1.6086 -5.4004 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 2.7448 -6.2669 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.0629 -7.0285 0.0000 C 0 0 2.6629 -7.5536 0.0000 F 0 0 3.7175 -7.1126 0.0000 F 0 0 3.3175 -7.6375 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 6 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 M CHG 2 1 -1 2 1 M END > 3742074 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 3.7157 -7.1147 0.0000 O 0 5 3.0613 -7.0292 0.0000 N 0 3 2.6603 -7.5534 0.0000 O 0 0 2.7448 -6.2669 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 0.7900 -5.2940 0.0000 C 0 0 0.5360 -4.6848 0.0000 F 0 0 0.3892 -5.8184 0.0000 F 0 0 0.1355 -5.2092 0.0000 F 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 7 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M CHG 2 1 -1 2 1 M END > 3742076 > 1 $$$$ SciTegic03261213302D 15 17 0 0 0 0 999 V2000 2.7448 -6.2669 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 N 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 M END > 3742563 > 1 $$$$ SciTegic03261213302D 19 21 0 0 0 0 999 V2000 5.1751 -5.3881 0.0000 Cl 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 M END > 3987038 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 N 0 0 6.0917 -2.8309 0.0000 C 0 0 6.7493 -2.8853 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8156 -0.5903 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 18 24 2 0 24 25 1 0 14 25 1 0 25 26 2 0 12 26 1 0 M END > 4029864 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 -2.3750 -6.5150 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 5.6209 -3.5091 0.0000 N 0 0 5.9747 -4.2549 0.0000 C 0 0 6.6325 -4.3086 0.0000 C 0 0 6.0917 -2.8309 0.0000 C 0 0 6.7494 -2.8853 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 9 13 1 0 13 14 1 0 14 15 2 0 7 15 1 0 15 16 1 0 11 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 20 23 1 0 23 24 1 0 24 25 1 0 23 26 1 0 26 27 1 0 M END > 4043178 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 -3.1031 1.1425 0.0000 C 0 0 -2.5301 0.8151 0.0000 C 0 0 -2.5257 -0.0103 0.0000 C 0 0 -1.8090 -0.4198 0.0000 C 0 0 -1.2392 -0.0870 0.0000 O 0 0 -1.8048 -1.2453 0.0000 N 0 0 -1.0881 -1.6548 0.0000 C 0 0 -0.5181 -1.3220 0.0000 S 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.6228 -3.4596 0.0000 O 0 0 5.9119 -4.0530 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 13 17 1 0 17 18 1 0 10 18 2 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 2 0 19 26 1 0 M END > 4046949 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 -3.2480 1.8819 0.0000 Cl 0 0 -3.2446 1.2223 0.0000 C 0 0 -2.5283 0.8130 0.0000 C 0 0 -2.5240 -0.0120 0.0000 C 0 0 -1.8076 -0.4213 0.0000 C 0 0 -1.2381 -0.0887 0.0000 O 0 0 -1.8034 -1.2463 0.0000 N 0 0 -1.0871 -1.6556 0.0000 C 0 0 -0.5174 -1.3230 0.0000 S 0 0 -1.0829 -2.4806 0.0000 N 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 3.1542 -3.2857 0.0000 C 0 0 3.6127 -2.6036 0.0000 C 0 0 4.4353 -2.6603 0.0000 C 0 0 4.7975 -3.4011 0.0000 C 0 0 4.3370 -4.0851 0.0000 C 0 0 3.5144 -4.0284 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 11 19 2 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 M END > 4051385 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 6.2959 -5.6757 0.0000 F 0 0 6.7428 -6.1614 0.0000 C 0 0 7.5478 -5.9812 0.0000 C 0 0 8.1064 -6.5884 0.0000 C 0 0 7.8599 -7.3757 0.0000 C 0 0 7.0548 -7.5559 0.0000 C 0 0 6.8576 -8.1858 0.0000 Cl 0 0 6.4962 -6.9488 0.0000 C 0 0 5.6903 -7.1274 0.0000 C 0 0 5.1332 -6.5203 0.0000 N 0 0 4.3134 -6.6125 0.0000 C 0 0 3.9841 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5814 -5.3048 0.0000 C 0 0 5.2989 -5.7120 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 12 26 1 0 26 27 2 0 10 27 1 0 M END > 4062511 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 4.9941 -2.8669 0.0000 F 0 0 5.5322 -3.2491 0.0000 C 0 0 6.2822 -2.9054 0.0000 C 0 0 6.9547 -3.3831 0.0000 C 0 0 6.8773 -4.2045 0.0000 C 0 0 6.1274 -4.5482 0.0000 C 0 0 6.0483 -5.3698 0.0000 C 0 0 5.2987 -5.7119 0.0000 N 0 0 5.1330 -6.5201 0.0000 C 0 0 4.3133 -6.6123 0.0000 C 0 0 3.9841 -7.1843 0.0000 Cl 0 0 3.9840 -5.8635 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3549 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 4.5812 -5.3047 0.0000 N 0 0 5.4548 -4.0705 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 12 26 2 0 8 26 1 0 6 27 2 0 2 27 1 0 M END > 4062513 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2469 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -1.2496 -0.0901 0.0000 F 0 0 -3.9655 -0.0324 0.0000 C 0 0 -4.5401 0.2923 0.0000 N 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 23 24 1 0 21 25 1 0 25 26 3 0 14 27 2 0 27 28 1 0 11 28 1 0 28 29 2 0 9 29 1 0 M END > 4065036 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -3.9593 0.6399 0.0000 C 0 0 -3.9558 -0.0200 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.9451 -1.6733 0.0000 O 0 0 -3.9399 -2.3333 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 F 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 6 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 17 21 1 0 21 22 1 0 14 22 2 0 19 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 23 29 1 0 M END > 4070319 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.9665 -0.0339 0.0000 O 0 0 -4.5344 -0.3700 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 23 26 1 0 26 27 2 0 20 27 1 0 16 28 2 0 28 29 1 0 12 29 1 0 29 30 2 0 10 30 1 0 M END > 4080984 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -3.9377 -4.2776 0.0000 C 0 0 -3.9415 -4.9376 0.0000 O 0 0 -3.2292 -5.3547 0.0000 C 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -2.5219 -7.4208 0.0000 O 0 0 -1.9513 -7.7524 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 F 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 2 0 8 9 1 0 9 10 2 0 3 10 1 0 9 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 21 22 2 0 14 22 1 0 22 23 1 0 18 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 24 30 1 0 M END > 4085103 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -5.2381 -7.4912 0.0000 C 0 0 -4.6684 -7.8245 0.0000 O 0 0 -3.9509 -7.4163 0.0000 C 0 0 -3.2382 -7.8318 0.0000 C 0 0 -2.5220 -7.4224 0.0000 C 0 0 -2.5185 -6.5975 0.0000 C 0 0 -1.8027 -6.1864 0.0000 O 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 F 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 -3.2312 -6.1819 0.0000 C 0 0 -3.9474 -6.5913 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 19 20 2 0 12 20 1 0 20 21 1 0 16 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 22 28 1 0 6 29 1 0 29 30 2 0 3 30 1 0 M END > 4085105 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -3.9505 -7.2508 0.0000 C 0 0 -3.9486 -6.5909 0.0000 O 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -3.9415 -4.9376 0.0000 O 0 0 -3.9377 -4.2776 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 F 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 6 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 21 22 2 0 14 22 1 0 22 23 1 0 18 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 24 30 1 0 M END > 4085109 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7024 -0.2725 0.0000 C 0 0 -2.9764 0.3279 0.0000 Br 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5506 -1.5987 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4562 -3.4943 0.0000 F 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 14 19 2 0 6 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 M END > 4096024 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4248 0.0000 O 0 0 -2.5347 -0.0173 0.0000 C 0 0 -3.2454 -0.4363 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.9712 0.7945 0.0000 C 0 0 -3.2605 1.2135 0.0000 C 0 0 -2.5423 0.8077 0.0000 C 0 0 -1.8322 1.2285 0.0000 N 0 3 -1.8393 1.8884 0.0000 O 0 0 -1.2571 0.9048 0.0000 O 0 5 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4562 -3.4943 0.0000 F 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 6 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 25 31 1 0 M CHG 2 22 1 24 -1 M END > 4103873 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6208 -3.5091 0.0000 O 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9378 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 -3.9635 -0.0305 0.0000 C 0 0 -3.9711 0.7944 0.0000 C 0 0 -3.2605 1.2134 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -1.9738 1.1428 0.0000 Cl 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 26 27 1 0 15 28 2 0 28 29 1 0 11 29 1 0 29 30 2 0 9 30 1 0 M END > 4105766 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 3.9025 -7.8890 0.0000 C 0 0 3.6949 -7.2626 0.0000 C 0 0 2.8869 -7.0957 0.0000 C 0 0 2.6273 -6.3126 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 3.9837 -5.8630 0.0000 C 0 0 4.2433 -6.6462 0.0000 C 0 0 2.9161 -4.9128 0.0000 S 0 0 3.3550 -4.4198 0.0000 O 0 0 2.7088 -4.2861 0.0000 O 0 0 2.1078 -4.7454 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 4316410 > 1 $$$$ SciTegic03261213302D 16 18 0 0 0 0 999 V2000 3.1540 -3.3109 0.0000 C 0 0 3.5721 -2.5992 0.0000 C 0 0 4.3970 -2.6037 0.0000 C 0 0 4.8134 -1.8913 0.0000 C 0 0 4.4047 -1.1749 0.0000 C 0 0 3.5797 -1.1704 0.0000 C 0 0 3.1634 -1.8825 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3683 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 1 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 10 15 1 0 15 16 2 0 8 16 1 0 M END > 4316634 > 1 $$$$ SciTegic03261213302D 18 20 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9833 -5.8647 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 M END > 4334437 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 7.3150 -7.2784 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.8048 -7.1401 0.0000 O 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 4340576 > 1 $$$$ SciTegic03261213302D 12 13 0 0 0 0 999 V2000 3.9030 -2.0316 0.0000 N 0 0 3.5691 -2.6000 0.0000 C 0 0 3.1516 -3.3109 0.0000 C 0 0 2.3284 -3.3054 0.0000 N 0 0 1.8493 -3.9577 0.0000 N 0 0 1.0674 -3.7091 0.0000 C 0 0 0.3573 -4.1316 0.0000 C 0 0 -0.3649 -3.7126 0.0000 C 0 0 -0.3670 -2.8914 0.0000 C 0 0 0.3532 -2.4690 0.0000 C 0 0 1.0653 -2.8879 0.0000 C 0 0 1.8460 -2.6355 0.0000 N 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 1 0 11 12 2 0 4 12 1 0 M END > 4341001 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2438 -6.6472 0.0000 C 0 0 3.8048 -7.1401 0.0000 O 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 M END > 4341866 > 1 $$$$ SciTegic03261213302D 17 19 0 0 0 0 999 V2000 1.6663 -5.2380 0.0000 O 0 0 2.1062 -4.7459 0.0000 S 0 0 2.3123 -5.3729 0.0000 O 0 0 2.9142 -4.9150 0.0000 N 0 0 3.2404 -5.6652 0.0000 C 0 0 4.0605 -5.5763 0.0000 C 0 0 4.2295 -4.7688 0.0000 C 0 0 3.5138 -4.3585 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3301 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3547 -2.4687 0.0000 C 0 0 -0.3674 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 4 8 1 0 2 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 M END > 4346482 > 1 $$$$ SciTegic03261213302D 21 23 0 0 1 0 999 V2000 2.9991 -6.8759 0.0000 O 0 0 2.7448 -6.2669 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 2.9272 -4.8497 0.0000 O 0 0 2.1077 -4.7468 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 0.9540 -5.3159 0.0000 O 0 0 1.9266 -6.1617 0.0000 C 0 0 1.5262 -6.6864 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 0.3581 -1.6434 0.0000 N 0 3 -0.2119 -1.3108 0.0000 O 0 0 0.9311 -1.3159 0.0000 O 0 5 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 2 8 1 0 8 9 1 0 5 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 14 19 1 0 19 20 2 0 19 21 1 0 M CHG 2 19 1 21 -1 M END > 4370564 > 1 $$$$ SciTegic03261213302D 18 21 0 0 0 0 999 V2000 4.7861 -3.4658 0.0000 C 0 0 4.4375 -2.7181 0.0000 C 0 0 3.6156 -2.6461 0.0000 C 0 0 3.1443 -3.3201 0.0000 C 0 0 3.4909 -4.0696 0.0000 C 0 0 4.3128 -4.1416 0.0000 C 0 0 2.3189 -3.3064 0.0000 N 0 0 1.8367 -3.9534 0.0000 N 0 0 1.0631 -3.6925 0.0000 C 0 0 0.3913 -4.1333 0.0000 C 0 0 -0.3838 -3.7037 0.0000 C 0 0 -0.3757 -2.8832 0.0000 C 0 0 -0.9912 -2.3212 0.0000 C 0 0 -0.6504 -1.5792 0.0000 N 0 0 0.2182 -1.6988 0.0000 N 0 0 0.3426 -2.4832 0.0000 C 0 0 1.0906 -2.9112 0.0000 C 0 0 1.8511 -2.6332 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 12 16 2 0 16 17 1 0 9 17 1 0 17 18 2 0 7 18 1 0 M END > 4373785 > 1 $$$$ SciTegic03261213302D 15 17 0 0 0 0 999 V2000 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 N 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 1 9 2 0 6 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 M END > 4375273 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.8215 -0.1139 0.0000 F 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 18 24 1 0 14 25 2 0 25 26 1 0 11 26 1 0 26 27 2 0 9 27 1 0 M END > 4387509 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.9495 -1.6842 0.0000 N 0 3 -3.9425 -2.3442 0.0000 O 0 0 -4.5247 -1.3605 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 5 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 22 24 1 0 24 25 2 0 24 26 1 0 14 27 2 0 27 28 1 0 11 28 1 0 28 29 2 0 9 29 1 0 M CHG 2 24 1 26 -1 M END > 4389106 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.9494 -1.6843 0.0000 N 0 3 -3.9425 -2.3442 0.0000 O 0 0 -4.5246 -1.3606 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 23 25 1 0 25 26 2 0 25 27 1 0 15 28 2 0 28 29 1 0 12 29 1 0 29 30 2 0 10 30 1 0 M CHG 2 25 1 27 -1 M END > 4396253 > 1 $$$$ SciTegic03261213302D 13 14 0 0 0 0 999 V2000 3.3537 -4.4192 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 3.1226 -5.5380 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 M END > 4396948 > 1 $$$$ SciTegic03261213302D 17 19 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6208 -3.5091 0.0000 O 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 11 16 1 0 16 17 2 0 9 17 1 0 M END > 4397753 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2469 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -1.2496 -0.0901 0.0000 Br 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 23 24 1 0 14 25 2 0 25 26 1 0 11 26 1 0 26 27 2 0 9 27 1 0 M END > 4398707 > 1 $$$$ SciTegic03261213302D 24 26 0 0 1 0 999 V2000 4.6700 -10.2408 0.0000 C 0 0 4.4650 -9.6134 0.0000 O 0 0 5.0158 -8.9988 0.0000 C 0 0 5.6617 -9.1346 0.0000 O 0 0 4.7594 -8.2142 0.0000 C 0 0 5.3090 -7.5990 0.0000 C 0 0 5.0511 -6.8155 0.0000 C 0 0 4.2436 -6.6470 0.0000 C 0 0 3.9838 -5.8635 0.0000 O 0 0 3.1757 -5.6961 0.0000 C 0 0 2.9160 -4.9126 0.0000 C 0 0 3.3549 -4.4198 0.0000 O 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.6939 -7.2622 0.0000 C 0 0 3.9518 -8.0457 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 8 23 1 0 23 24 2 0 5 24 1 0 M END > 4416051 > 1 $$$$ SciTegic03261213302D 22 24 0 0 1 0 999 V2000 3.0479 -7.1276 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.4910 -6.3235 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 4416328 > 1 $$$$ SciTegic03261213302D 23 25 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 5.0160 -8.9991 0.0000 N 0 3 4.5756 -9.4906 0.0000 O 0 0 5.6619 -9.1349 0.0000 O 0 5 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 8 11 1 0 11 12 2 0 11 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M CHG 2 11 1 13 -1 M END > 4416784 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 7.0798 -4.9181 0.0000 C 0 0 6.7969 -4.3218 0.0000 C 0 0 5.9742 -4.2548 0.0000 C 0 0 5.6205 -3.5090 0.0000 C 0 0 4.7979 -3.4420 0.0000 C 0 0 4.4434 -2.6971 0.0000 C 0 0 3.6211 -2.6317 0.0000 C 0 0 3.1552 -3.3092 0.0000 C 0 0 3.5078 -4.0561 0.0000 C 0 0 4.3302 -4.1215 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9583 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1324 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3683 -2.8910 0.0000 C 0 0 -1.0860 -2.4834 0.0000 N 0 0 -1.0924 -1.6580 0.0000 C 0 0 -0.5234 -1.3238 0.0000 O 0 0 -1.8102 -1.2505 0.0000 C 0 0 -1.8178 -0.4256 0.0000 C 0 0 -2.5361 -0.0197 0.0000 C 0 0 -3.2466 -0.4387 0.0000 C 0 0 -3.2389 -1.2637 0.0000 N 0 0 -2.5208 -1.6695 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 16 26 2 0 26 27 1 0 13 27 1 0 27 28 2 0 11 28 1 0 M END > 4454449 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -2.5456 0.8059 0.0000 O 0 0 -3.1206 1.1298 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.9494 -1.6843 0.0000 O 0 0 -3.9425 -2.3442 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 20 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 24 27 2 0 18 27 1 0 14 28 2 0 28 29 1 0 11 29 1 0 29 30 2 0 9 30 1 0 M END > 4455412 > 1 $$$$ SciTegic03261213302D 23 27 0 0 1 0 999 V2000 -1.7411 -6.1085 0.0000 C 0 0 -1.0738 -6.2485 0.0000 C 0 0 -0.8247 -7.0212 0.0000 C 0 0 -0.0464 -7.1968 0.0000 C 0 0 0.5127 -6.5902 0.0000 C 0 0 1.3010 -6.7625 0.0000 S 0 0 1.8402 -6.1623 0.0000 C 0 0 2.6384 -6.3315 0.0000 N 0 0 3.1974 -5.7248 0.0000 C 0 0 2.9483 -4.9521 0.0000 N 0 0 2.1403 -4.7861 0.0000 C 0 0 1.5911 -5.3895 0.0000 C 0 0 0.2636 -5.8174 0.0000 C 0 0 -0.5445 -5.6514 0.0000 C 0 0 1.8760 -3.9753 0.0000 N 0 0 2.3775 -3.2936 0.0000 N 0 0 1.8810 -2.6198 0.0000 N 0 0 1.0728 -2.8779 0.0000 C 0 0 0.3377 -2.4421 0.0000 C 0 0 -0.4085 -2.8764 0.0000 C 0 0 -0.4094 -3.7258 0.0000 C 0 0 0.3359 -4.1617 0.0000 C 0 0 1.0719 -3.7274 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 12 13 1 0 5 13 2 0 13 14 1 0 2 14 1 0 11 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 4457773 > 1 $$$$ SciTegic03261213302D 15 16 0 0 0 0 999 V2000 2.7359 -6.1876 0.0000 N 0 0 3.1746 -5.6949 0.0000 C 0 0 3.9824 -5.8622 0.0000 N 0 0 4.1900 -6.4885 0.0000 O 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 M END > 4458361 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.9647 -0.0309 0.0000 O 0 0 -3.9698 0.6290 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.9494 -1.6843 0.0000 O 0 0 -3.9425 -2.3442 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 1 0 25 26 1 0 24 27 2 0 18 27 1 0 14 28 2 0 28 29 1 0 11 29 1 0 29 30 2 0 9 30 1 0 M END > 4459809 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 5.2591 -7.4411 0.0000 C 0 0 5.0521 -6.8145 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9841 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3549 -2.4687 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 5.6015 -6.1985 0.0000 C 0 0 6.4096 -6.3646 0.0000 C 0 0 6.9575 -5.7479 0.0000 C 0 0 6.6974 -4.9650 0.0000 C 0 0 5.8893 -4.7989 0.0000 C 0 0 5.3414 -5.4156 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 M END > 4499050 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 6.0338 -9.7922 0.0000 Cl 0 0 5.8275 -9.1653 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 6.5590 -7.2744 0.0000 Cl 0 0 6.3771 -8.5502 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 5 22 1 0 22 23 1 0 22 24 2 0 2 24 1 0 M END > 4499889 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 4.6141 -4.7173 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.2670 -1.8862 0.0000 O 0 0 3.7353 -1.2063 0.0000 C 0 0 4.5575 -1.2735 0.0000 C 0 0 5.0268 -0.5950 0.0000 C 0 0 4.6739 0.1507 0.0000 C 0 0 3.8516 0.2179 0.0000 C 0 0 3.4986 0.9639 0.0000 C 0 0 3.2162 1.5605 0.0000 N 0 0 3.3823 -0.4607 0.0000 C 0 0 2.5596 -0.3934 0.0000 C 0 0 1.9019 -0.3395 0.0000 N 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 3 0 11 14 2 0 7 14 1 0 14 15 1 0 15 16 3 0 5 17 1 0 17 18 2 0 2 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 2 0 19 27 1 0 M END > 4503553 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 5.2591 -7.4411 0.0000 C 0 0 5.0521 -6.8145 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9841 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3549 -2.4687 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 5.6015 -6.1985 0.0000 C 0 0 6.4096 -6.3646 0.0000 C 0 0 6.9575 -5.7479 0.0000 C 0 0 6.6974 -4.9650 0.0000 C 0 0 7.1357 -4.4717 0.0000 Br 0 0 5.8893 -4.7989 0.0000 C 0 0 5.3414 -5.4156 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 18 24 1 0 M END > 4503859 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 4.1656 -8.2547 0.0000 C 0 0 4.8256 -8.2560 0.0000 C 0 0 5.3131 -8.9216 0.0000 N 0 0 6.0967 -8.6637 0.0000 N 0 0 6.0936 -7.8387 0.0000 C 0 0 6.6238 -7.4456 0.0000 C 0 0 5.3117 -7.5982 0.0000 C 0 0 5.0521 -6.8147 0.0000 C 0 0 4.2438 -6.6472 0.0000 N 0 0 3.9841 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1892 0.0000 O 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 6.7664 -9.1464 0.0000 C 0 0 6.7448 -9.9682 0.0000 C 0 0 7.4485 -10.3989 0.0000 C 0 0 8.1733 -10.0049 0.0000 C 0 0 8.1945 -9.1802 0.0000 C 0 0 7.4908 -8.7495 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 4 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 M END > 4506325 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 7.3140 -7.2831 0.0000 C 0 0 6.6677 -7.1492 0.0000 C 0 0 6.1189 -7.7652 0.0000 C 0 0 5.3110 -7.5978 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.6009 -6.1986 0.0000 C 0 0 6.4087 -6.3659 0.0000 C 0 0 4.2438 -6.6472 0.0000 S 0 0 3.8048 -7.1401 0.0000 O 0 0 3.5974 -6.5136 0.0000 O 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5330 -5.2472 0.0000 C 0 0 4.2747 -4.4636 0.0000 C 0 0 4.8243 -3.8482 0.0000 C 0 0 5.6318 -4.0164 0.0000 C 0 0 5.8902 -4.7999 0.0000 C 0 0 5.3406 -5.4153 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 11 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 25 30 1 0 M END > 4506733 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 4.2438 -6.6471 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.6026 -6.2012 0.0000 C 0 0 5.3973 -5.5739 0.0000 O 0 0 6.4103 -6.3710 0.0000 N 0 0 6.9617 -5.7566 0.0000 C 0 0 7.7692 -5.9250 0.0000 C 0 0 8.3190 -5.3098 0.0000 C 0 0 8.0610 -4.5261 0.0000 C 0 0 7.2535 -4.3577 0.0000 C 0 0 6.7037 -4.9728 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 2 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 M END > 4507216 > 1 $$$$ SciTegic03261213302D 31 34 0 0 1 0 999 V2000 5.9660 -2.7691 0.0000 C 0 0 6.1752 -3.3950 0.0000 O 0 0 5.6285 -4.0134 0.0000 C 0 0 5.8888 -4.7962 0.0000 C 0 0 5.3409 -5.4130 0.0000 C 0 0 4.5329 -5.2471 0.0000 C 0 0 4.2726 -4.4643 0.0000 C 0 0 4.8203 -3.8474 0.0000 C 0 0 3.9839 -5.8635 0.0000 N 0 0 3.1757 -5.6961 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3549 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2437 -6.6471 0.0000 S 0 0 3.8048 -7.1400 0.0000 O 0 0 3.5973 -6.5135 0.0000 O 0 0 5.0519 -6.8145 0.0000 C 0 0 5.3109 -7.5977 0.0000 C 0 0 6.1188 -7.7650 0.0000 C 0 0 6.6676 -7.1491 0.0000 C 0 0 6.4085 -6.3658 0.0000 C 0 0 5.6008 -6.1985 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 9 23 1 0 23 24 2 0 23 25 2 0 23 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 26 31 1 0 M END > 4508115 > 1 $$$$ SciTegic03261213302D 21 23 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 4.9659 -8.8413 0.0000 Cl 0 0 3.9519 -8.0460 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 5 11 1 0 2 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 4508179 > 1 $$$$ SciTegic03261213302D 28 32 0 0 1 0 999 V2000 3.6070 -8.5940 0.0000 C 0 0 4.0571 -8.0819 0.0000 N 0 0 4.8524 -8.2451 0.0000 C 0 0 5.3881 -7.6539 0.0000 C 0 0 5.1349 -6.8687 0.0000 C 0 0 4.3396 -6.7055 0.0000 C 0 0 3.7976 -7.3274 0.0000 C 0 0 3.1284 -7.1967 0.0000 O 0 0 4.0822 -5.9407 0.0000 N 0 0 3.2469 -5.7674 0.0000 C 0 0 2.9789 -4.9580 0.0000 C 0 0 3.4324 -4.4489 0.0000 O 0 0 2.1440 -4.7847 0.0000 C 0 0 1.8760 -3.9752 0.0000 N 0 0 2.3775 -3.2936 0.0000 N 0 0 1.8810 -2.6199 0.0000 N 0 0 1.0727 -2.8780 0.0000 C 0 0 0.3378 -2.4421 0.0000 C 0 0 -0.4085 -2.8764 0.0000 C 0 0 -0.4094 -3.7259 0.0000 C 0 0 0.3359 -4.1617 0.0000 C 0 0 1.0719 -3.7274 0.0000 C 0 0 4.6201 -5.3392 0.0000 C 0 0 4.3648 -4.5642 0.0000 C 0 0 4.9068 -3.9424 0.0000 C 0 0 5.7021 -4.1057 0.0000 C 0 0 5.9553 -4.8907 0.0000 C 0 0 5.4154 -5.5024 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 2 7 1 0 7 8 2 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 9 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 5 28 1 0 23 28 1 0 M END > 4508601 > 1 $$$$ SciTegic03261213302D 22 24 0 0 1 0 999 V2000 5.3530 -5.0542 0.0000 C 0 0 5.2988 -5.7120 0.0000 C 0 0 5.8297 -6.1039 0.0000 C 0 0 5.1331 -6.5202 0.0000 N 0 0 4.3133 -6.6124 0.0000 C 0 0 3.9840 -7.1844 0.0000 O 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5813 -5.3048 0.0000 C 0 0 4.5036 -4.6492 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 7 21 1 0 2 21 1 0 21 22 2 0 M END > 4509780 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 6.0666 -3.5199 0.0000 C 0 0 5.6285 -4.0134 0.0000 C 0 0 5.8888 -4.7962 0.0000 C 0 0 5.3409 -5.4130 0.0000 C 0 0 4.5329 -5.2471 0.0000 C 0 0 4.2726 -4.4643 0.0000 C 0 0 4.8203 -3.8474 0.0000 C 0 0 3.9839 -5.8635 0.0000 N 0 0 3.1757 -5.6961 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3549 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2437 -6.6471 0.0000 S 0 0 3.8048 -7.1400 0.0000 O 0 0 3.5973 -6.5135 0.0000 O 0 0 5.0519 -6.8145 0.0000 C 0 0 5.3109 -7.5977 0.0000 C 0 0 6.1188 -7.7650 0.0000 C 0 0 6.6676 -7.1491 0.0000 C 0 0 6.4085 -6.3658 0.0000 C 0 0 5.6008 -6.1985 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 8 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 25 30 1 0 M END > 4511092 > 1 $$$$ SciTegic03261213302D 28 31 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0512 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7595 -8.2144 0.0000 C 0 0 3.9519 -8.0459 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 5.0176 -8.9984 0.0000 C 0 0 5.8250 -9.1681 0.0000 C 0 0 6.0816 -9.9522 0.0000 C 0 0 5.5310 -10.5665 0.0000 C 0 0 4.7237 -10.3968 0.0000 C 0 0 4.4670 -9.6127 0.0000 C 0 0 5.7879 -11.3509 0.0000 C 0 0 5.9932 -11.9782 0.0000 N 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 14 17 1 0 17 18 3 0 2 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 M END > 4511944 > 1 $$$$ SciTegic03261213302D 19 21 0 0 0 0 999 V2000 4.3086 -5.4106 0.0000 C 0 0 4.6837 -4.8676 0.0000 O 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9378 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9414 -2.5637 0.0000 N 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 11 18 1 0 18 19 2 0 9 19 1 0 M END > 4631523 > 1 $$$$ SciTegic03261213302D 20 23 0 0 0 0 999 V2000 3.1495 -7.6884 0.0000 O 0 0 3.4121 -7.0822 0.0000 C 0 0 4.2299 -6.9897 0.0000 C 0 0 4.5675 -6.2241 0.0000 S 0 0 4.0684 -5.5634 0.0000 C 0 0 4.2298 -4.7572 0.0000 N 0 0 3.5074 -4.3541 0.0000 N 0 0 2.9132 -4.9062 0.0000 C 0 0 2.1054 -4.7387 0.0000 C 0 0 1.8458 -3.9543 0.0000 N 0 0 2.3318 -3.2938 0.0000 N 0 0 1.8507 -2.6410 0.0000 N 0 0 1.0676 -2.8910 0.0000 C 0 0 0.3553 -2.4687 0.0000 C 0 0 -0.3678 -2.8895 0.0000 C 0 0 -0.3687 -3.7127 0.0000 C 0 0 0.3536 -4.1349 0.0000 C 0 0 1.0666 -3.7141 0.0000 C 0 0 3.2507 -5.6559 0.0000 N 0 0 2.9119 -6.4115 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 8 19 1 0 5 19 1 0 19 20 1 0 2 20 1 0 M END > 4669021 > 1 $$$$ SciTegic03261213302D 31 34 0 0 1 0 999 V2000 7.6039 -5.8835 0.0000 C 0 0 6.9577 -5.7497 0.0000 C 0 0 6.6985 -4.9664 0.0000 C 0 0 5.8908 -4.7992 0.0000 C 0 0 5.3419 -5.4151 0.0000 C 0 0 5.6010 -6.1984 0.0000 C 0 0 6.4088 -6.3657 0.0000 C 0 0 4.5336 -5.2477 0.0000 S 0 0 4.3266 -4.6210 0.0000 O 0 0 3.8873 -5.1135 0.0000 O 0 0 3.9841 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2 0 0 0 2.6281 -6.3139 0.0000 C 0 0 2.8887 -7.0972 0.0000 C 0 0 2.3422 -7.7152 0.0000 C 0 0 2.6042 -8.4975 0.0000 C 0 0 3.4127 -8.6618 0.0000 C 0 0 3.9591 -8.0437 0.0000 C 0 0 3.6972 -7.2615 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 12 11 1 6 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 12 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 23 31 1 0 26 31 1 0 M END > 4671704 > 1 $$$$ SciTegic03261213302D 26 30 0 0 0 0 999 V2000 3.9696 -10.0045 0.0000 Cl 0 0 3.9457 -9.3450 0.0000 C 0 0 3.2168 -8.9587 0.0000 C 0 0 3.1869 -8.1342 0.0000 C 0 0 3.8880 -7.6978 0.0000 C 0 0 4.6149 -8.0826 0.0000 C 0 0 5.1739 -7.7320 0.0000 Cl 0 0 4.6447 -8.9069 0.0000 C 0 0 3.7992 -6.8773 0.0000 C 0 0 3.0756 -6.4681 0.0000 N 0 0 3.2511 -5.6532 0.0000 N 0 0 2.9159 -4.9127 0.0000 C 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3672 -2.8898 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 3.5307 -4.3571 0.0000 N 0 0 4.2341 -4.7751 0.0000 N 0 0 4.0641 -5.5755 0.0000 C 0 0 4.4077 -6.3325 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 2 8 1 0 5 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 12 23 2 0 23 24 1 0 24 25 2 0 11 25 1 0 25 26 1 0 9 26 1 0 M END > 4681293 > 1 $$$$ SciTegic03261213302D 28 32 0 0 0 0 999 V2000 4.5610 -10.4785 0.0000 C 0 0 3.9775 -10.1702 0.0000 O 0 0 3.9458 -9.3453 0.0000 C 0 0 4.6448 -8.9073 0.0000 C 0 0 4.6150 -8.0828 0.0000 C 0 0 3.8882 -7.6981 0.0000 C 0 0 3.1870 -8.1345 0.0000 C 0 0 3.2169 -8.9589 0.0000 C 0 0 2.5166 -9.3959 0.0000 O 0 0 1.9339 -9.0860 0.0000 C 0 0 3.7994 -6.8775 0.0000 C 0 0 3.0757 -6.4683 0.0000 N 0 0 3.2513 -5.6533 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5308 -4.3571 0.0000 N 0 0 4.2342 -4.7752 0.0000 N 0 0 4.0643 -5.5756 0.0000 C 0 0 4.4079 -6.3327 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 6 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 14 25 2 0 25 26 1 0 26 27 2 0 13 27 1 0 27 28 1 0 11 28 1 0 M END > 4697161 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 2.7578 -4.8821 0.0000 C 0 0 2.1102 -4.7481 0.0000 C 0 0 1.8504 -3.9643 0.0000 N 0 0 2.3327 -3.2914 0.0000 N 0 0 1.8505 -2.6383 0.0000 N 0 0 1.0669 -2.8893 0.0000 C 0 0 0.3536 -2.4673 0.0000 C 0 0 -0.3695 -2.8884 0.0000 C 0 0 -0.3699 -3.7129 0.0000 C 0 0 0.3534 -4.1350 0.0000 C 0 0 1.0667 -3.7131 0.0000 C 0 0 -1.0885 -2.4801 0.0000 C 0 0 -1.0930 -1.8188 0.0000 O 0 0 -1.8020 -2.8983 0.0000 N 0 0 -1.7951 -3.7233 0.0000 C 0 0 -2.5160 -4.1419 0.0000 C 0 0 -3.2338 -3.7354 0.0000 C 0 0 -3.9447 -4.1540 0.0000 C 0 0 -4.6626 -3.7474 0.0000 C 0 0 -5.3744 -4.1684 0.0000 O 0 0 -5.3679 -4.8297 0.0000 C 0 0 -4.6695 -2.9225 0.0000 C 0 0 -5.3884 -2.5135 0.0000 O 0 0 -5.3930 -1.8522 0.0000 C 0 0 -3.9586 -2.5038 0.0000 C 0 0 -3.2408 -2.9104 0.0000 C 0 0 -2.5299 -2.4918 0.0000 C 0 0 -2.5374 -1.8306 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 19 22 2 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 2 0 17 26 1 0 26 27 1 0 14 27 1 0 27 28 2 0 M END > 4700265 > 1 $$$$ SciTegic03261213302D 28 32 0 0 0 0 999 V2000 5.0006 -11.1416 0.0000 Cl 0 0 4.9272 -10.4857 0.0000 C 0 0 4.1712 -10.1554 0.0000 C 0 0 4.0792 -9.3355 0.0000 C 0 0 4.7434 -8.8459 0.0000 C 0 0 4.6497 -8.0258 0.0000 O 0 0 3.8929 -7.6963 0.0000 C 0 0 3.7995 -6.8776 0.0000 C 0 0 3.0758 -6.4683 0.0000 N 0 0 3.2513 -5.6534 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5309 -4.3571 0.0000 N 0 0 4.2343 -4.7752 0.0000 N 0 0 4.0644 -5.5756 0.0000 C 0 0 4.4080 -6.3327 0.0000 S 0 0 5.4993 -9.1764 0.0000 C 0 0 6.0306 -8.7847 0.0000 Cl 0 0 5.5913 -9.9962 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 11 22 2 0 22 23 1 0 23 24 2 0 10 24 1 0 24 25 1 0 8 25 1 0 5 26 1 0 26 27 1 0 26 28 2 0 2 28 1 0 M END > 4703592 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -1.2832 -9.2118 0.0000 C 0 0 -0.8852 -8.6853 0.0000 C 0 0 -1.2060 -7.9248 0.0000 C 0 0 -1.8610 -7.8432 0.0000 O 0 0 -0.7084 -7.2664 0.0000 C 0 0 -1.0280 -6.5058 0.0000 C 0 0 -0.5292 -5.8487 0.0000 C 0 0 0.2893 -5.9521 0.0000 C 0 0 0.7898 -5.2956 0.0000 O 0 0 1.6085 -5.4003 0.0000 C 0 0 1.9266 -6.1616 0.0000 C 0 0 2.7447 -6.2668 0.0000 C 0 0 3.0629 -7.0285 0.0000 C 0 0 3.3172 -7.6376 0.0000 N 0 0 3.2451 -5.6110 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.0638 -5.7162 0.0000 C 0 0 4.7183 -5.8005 0.0000 N 0 0 0.6089 -6.7127 0.0000 C 0 0 0.1101 -7.3697 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 3 0 12 15 2 0 15 16 1 0 16 17 2 0 10 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 15 27 1 0 27 28 3 0 8 29 1 0 29 30 2 0 5 30 1 0 M END > 4725823 > 1 $$$$ SciTegic03261213302D 31 36 0 0 1 0 999 V2000 2.8418 -6.9440 0.0000 C 0 0 2.6319 -6.3159 0.0000 O 0 0 3.1804 -5.6956 0.0000 C 0 0 3.9911 -5.8619 0.0000 C 0 0 4.5407 -5.2430 0.0000 C 0 0 4.2796 -4.4576 0.0000 C 0 0 3.4687 -4.2912 0.0000 C 0 0 2.9191 -4.9101 0.0000 C 0 0 2.1082 -4.7419 0.0000 C 0 0 1.8479 -3.9558 0.0000 N 0 0 2.3351 -3.2939 0.0000 N 0 0 1.8528 -2.6394 0.0000 N 0 0 1.0679 -2.8901 0.0000 C 0 0 0.3541 -2.4668 0.0000 C 0 0 -0.3707 -2.8886 0.0000 C 0 0 -0.3716 -3.7136 0.0000 C 0 0 0.3523 -4.1369 0.0000 C 0 0 1.0670 -3.7151 0.0000 C 0 0 4.8281 -3.8373 0.0000 C 0 0 4.5825 -3.1023 0.0000 N 0 0 5.0992 -2.5067 0.0000 C 0 0 5.8615 -2.6461 0.0000 C 0 0 6.1300 -3.4010 0.0000 C 0 0 5.6134 -3.9966 0.0000 C 0 0 5.8666 -4.7382 0.0000 N 0 0 6.6366 -4.8841 0.0000 C 0 0 6.8975 -5.6324 0.0000 C 0 0 7.6827 -5.7916 0.0000 C 0 0 8.1994 -5.1960 0.0000 C 0 0 7.9309 -4.4412 0.0000 C 0 0 7.1532 -4.2885 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 6 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 23 31 1 0 26 31 1 0 M END > 4790464 > 1 $$$$ SciTegic03261213302D 33 38 0 0 1 0 999 V2000 3.2458 0.5870 0.0000 C 0 0 2.8060 0.0920 0.0000 O 0 0 3.0666 -0.6945 0.0000 C 0 0 2.5435 -1.2844 0.0000 C 0 0 2.7811 -2.0221 0.0000 C 0 0 3.5645 -2.1899 0.0000 C 0 0 3.8098 -2.9342 0.0000 N 0 0 4.5781 -3.0886 0.0000 C 0 0 4.8308 -3.8396 0.0000 C 0 0 5.6143 -4.0074 0.0000 N 0 0 6.1374 -3.4175 0.0000 C 0 0 5.8771 -2.6597 0.0000 C 0 0 5.1012 -2.4986 0.0000 C 0 0 4.0877 -1.5999 0.0000 C 0 0 3.8274 -0.8421 0.0000 C 0 0 4.2794 -4.4574 0.0000 C 0 0 4.5406 -5.2430 0.0000 C 0 0 3.9911 -5.8620 0.0000 C 0 0 3.1804 -5.6956 0.0000 C 0 0 2.6318 -6.3159 0.0000 O 0 0 2.8417 -6.9439 0.0000 C 0 0 2.9191 -4.9102 0.0000 C 0 0 2.1082 -4.7420 0.0000 C 0 0 1.8479 -3.9558 0.0000 N 0 0 2.3350 -3.2938 0.0000 N 0 0 1.8529 -2.6394 0.0000 N 0 0 1.0679 -2.8902 0.0000 C 0 0 0.3541 -2.4669 0.0000 C 0 0 -0.3707 -2.8886 0.0000 C 0 0 -0.3716 -3.7136 0.0000 C 0 0 0.3523 -4.1368 0.0000 C 0 0 1.0671 -3.7150 0.0000 C 0 0 3.4686 -4.2912 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 2 0 13 14 1 0 6 14 1 0 14 15 2 0 3 15 1 0 9 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 19 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 24 32 1 0 27 32 1 0 22 33 2 0 16 33 1 0 M END > 4792488 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 4.8746 -8.0909 0.0000 O 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 6.8458 -5.8695 0.0000 Br 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.3832 -8.5456 0.0000 N 0 3 7.0300 -8.6772 0.0000 O 0 0 5.9461 -9.0400 0.0000 O 0 5 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 3 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 2 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 M CHG 2 24 1 26 -1 M END > 5122470 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 5.9886 1.5284 0.0000 O 0 5 5.6565 0.9580 0.0000 N 0 3 4.9965 0.9607 0.0000 O 0 0 6.0668 0.2419 0.0000 C 0 0 6.8917 0.2374 0.0000 C 0 0 7.3004 -0.4793 0.0000 C 0 0 6.8840 -1.1915 0.0000 C 0 0 6.0590 -1.1871 0.0000 C 0 0 5.6410 -1.8988 0.0000 C 0 0 4.8156 -1.8931 0.0000 N 0 0 4.3975 -2.6049 0.0000 N 0 0 3.5721 -2.5992 0.0000 C 0 0 3.2462 -2.0253 0.0000 O 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 5.6505 -0.4704 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 17 22 1 0 22 23 2 0 15 23 1 0 8 24 2 0 4 24 1 0 M CHG 2 1 -1 2 1 M END > 5122500 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 3.2450 -2.0260 0.0000 O 0 0 3.5707 -2.5996 0.0000 C 0 0 3.1529 -3.3109 0.0000 C 0 0 2.3293 -3.3054 0.0000 N 0 0 1.8498 -3.9580 0.0000 N 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3570 -4.1321 0.0000 C 0 0 -0.3657 -3.7129 0.0000 C 0 0 -0.3677 -2.8911 0.0000 C 0 0 0.3529 -2.4685 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.8465 -2.6352 0.0000 N 0 0 4.3956 -2.6053 0.0000 N 0 0 4.8135 -1.8939 0.0000 N 0 0 5.6384 -1.8995 0.0000 C 0 0 6.0562 -1.1882 0.0000 C 0 0 6.8786 -1.1973 0.0000 C 0 0 7.3072 -0.4804 0.0000 C 0 0 6.8939 0.2356 0.0000 C 0 0 7.1529 1.0146 0.0000 O 0 0 6.4866 1.5028 0.0000 C 0 0 5.8301 1.0288 0.0000 O 0 0 6.0722 0.2445 0.0000 C 0 0 5.6437 -0.4626 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 1 0 11 12 2 0 4 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 19 23 1 0 23 24 2 0 16 24 1 0 M END > 5122512 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 7.2109 -1.7648 0.0000 O 0 0 6.8840 -1.1915 0.0000 C 0 0 6.0590 -1.1871 0.0000 C 0 0 5.6410 -1.8988 0.0000 C 0 0 4.8156 -1.8931 0.0000 N 0 0 4.3975 -2.6049 0.0000 N 0 0 3.5721 -2.5992 0.0000 C 0 0 3.2462 -2.0253 0.0000 O 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 5.6505 -0.4704 0.0000 C 0 0 6.0668 0.2419 0.0000 C 0 0 5.7399 0.8151 0.0000 Cl 0 0 6.8917 0.2374 0.0000 C 0 0 7.3004 -0.4793 0.0000 C 0 0 8.1258 -0.4821 0.0000 N 0 3 8.4581 0.0882 0.0000 O 0 0 8.4536 -1.0549 0.0000 O 0 5 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 12 17 1 0 17 18 2 0 10 18 1 0 3 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 2 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 M CHG 2 24 1 26 -1 M END > 5122520 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 3.2398 -2.0209 0.0000 O 0 0 3.5673 -2.5955 0.0000 C 0 0 3.1495 -3.3092 0.0000 C 0 0 2.3225 -3.3047 0.0000 N 0 0 1.8533 -3.9598 0.0000 N 0 0 1.0691 -3.7106 0.0000 C 0 0 0.3568 -4.1341 0.0000 C 0 0 -0.3675 -3.7139 0.0000 C 0 0 -0.3695 -2.8901 0.0000 C 0 0 0.3529 -2.4664 0.0000 C 0 0 1.0671 -2.8867 0.0000 C 0 0 1.8502 -2.6337 0.0000 N 0 0 4.3942 -2.5999 0.0000 N 0 0 4.8120 -1.8861 0.0000 N 0 0 5.6390 -1.8905 0.0000 C 0 0 6.0567 -1.1768 0.0000 C 0 0 5.6428 -0.4532 0.0000 C 0 0 6.0623 0.2572 0.0000 C 0 0 6.8958 0.2441 0.0000 C 0 0 7.3012 -0.4744 0.0000 C 0 0 8.1261 -0.4824 0.0000 C 0 0 8.5315 -1.2010 0.0000 C 0 0 8.1120 -1.9113 0.0000 C 0 0 7.2870 -1.9033 0.0000 C 0 0 6.8817 -1.1848 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 1 0 11 12 2 0 4 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 16 25 1 0 20 25 1 0 M END > 5122522 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 7.2109 -1.7648 0.0000 O 0 0 6.8840 -1.1915 0.0000 C 0 0 7.3004 -0.4793 0.0000 C 0 0 6.8917 0.2374 0.0000 C 0 0 6.0668 0.2419 0.0000 C 0 0 5.6505 -0.4704 0.0000 C 0 0 6.0590 -1.1871 0.0000 C 0 0 5.6410 -1.8988 0.0000 C 0 0 4.8156 -1.8931 0.0000 N 0 0 4.3975 -2.6049 0.0000 N 0 0 3.5721 -2.5992 0.0000 C 0 0 3.2462 -2.0253 0.0000 O 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 5.6565 0.9580 0.0000 N 0 3 4.9965 0.9607 0.0000 O 0 0 5.9886 1.5284 0.0000 O 0 5 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 16 21 1 0 21 22 2 0 14 22 1 0 5 23 1 0 23 24 2 0 23 25 1 0 M CHG 2 23 1 25 -1 M END > 5122526 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 4.5802 -9.4891 0.0000 Cl 0 0 5.0199 -8.9969 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 6 23 2 0 2 23 1 0 M END > 5424763 > 1 $$$$ SciTegic03261213302D 24 26 0 0 1 0 999 V2000 4.9659 -8.8413 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.6026 -6.2012 0.0000 C 0 0 6.4103 -6.3710 0.0000 C 0 0 6.8511 -5.8797 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 5 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 20 24 2 0 2 24 1 0 M END > 5475797 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 -1.6526 -2.8131 0.0000 O 0 5 -1.0829 -2.4806 0.0000 N 0 3 -1.0863 -1.8209 0.0000 O 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 2.1054 -1.8573 0.0000 O 0 0 2.9129 -1.6879 0.0000 C 0 0 3.1705 -0.9041 0.0000 C 0 0 2.7306 -0.4125 0.0000 O 0 0 3.9779 -0.7348 0.0000 N 0 0 4.2355 0.0490 0.0000 C 0 0 5.0162 0.2913 0.0000 N 0 0 5.0173 1.1159 0.0000 C 0 0 4.2335 1.3717 0.0000 C 0 0 3.7479 0.7053 0.0000 S 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 16 20 1 0 10 21 1 0 7 21 1 0 21 22 2 0 4 22 1 0 M CHG 2 1 -1 2 1 M END > 5478863 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 7.6843 -7.9398 0.0000 C 0 0 7.4767 -7.3132 0.0000 O 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 6.9544 -5.7446 0.0000 O 0 0 6.7450 -5.1186 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 6 22 1 0 22 23 2 0 3 23 1 0 23 24 1 0 24 25 1 0 M END > 5482770 > 1 $$$$ SciTegic03261213302D 23 25 0 0 1 0 999 V2000 3.3549 -4.4198 0.0000 O 0 0 2.9160 -4.9126 0.0000 C 0 0 3.1757 -5.6961 0.0000 C 0 0 3.9838 -5.8635 0.0000 O 0 0 4.2436 -6.6470 0.0000 C 0 0 3.6939 -7.2622 0.0000 C 0 0 3.9518 -8.0457 0.0000 C 0 0 4.7594 -8.2142 0.0000 C 0 0 5.3090 -7.5990 0.0000 C 0 0 5.0511 -6.8155 0.0000 C 0 0 5.6024 -6.2011 0.0000 C 0 0 6.4100 -6.3708 0.0000 C 0 0 6.8508 -5.8796 0.0000 C 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 5515953 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 4.2350 -9.3281 0.0000 C 0 0 3.9045 -8.7568 0.0000 C 0 0 4.3160 -8.0412 0.0000 O 0 0 3.9026 -7.3268 0.0000 C 0 0 3.2426 -7.3277 0.0000 O 0 0 4.3134 -6.6125 0.0000 C 0 0 3.9841 -5.8637 0.0000 C 0 0 3.1758 -5.6963 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 3.3551 -4.4199 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5814 -5.3048 0.0000 S 0 0 5.2989 -5.7121 0.0000 C 0 0 5.1332 -6.5203 0.0000 C 0 0 5.6900 -7.1296 0.0000 C 0 0 6.5040 -7.0133 0.0000 C 0 0 7.0131 -7.6625 0.0000 C 0 0 6.7053 -8.4279 0.0000 C 0 0 7.1126 -8.9473 0.0000 C 0 0 5.8886 -8.5443 0.0000 C 0 0 5.3795 -7.8950 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 7 21 1 0 21 22 1 0 22 23 2 0 6 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 24 30 1 0 M END > 5668857 > 1 $$$$ SciTegic03261213302D 22 23 0 0 0 0 999 V2000 -3.1010 1.1402 0.0000 C 0 0 -2.5283 0.8130 0.0000 C 0 0 -2.5239 -0.0120 0.0000 O 0 0 -1.8076 -0.4213 0.0000 C 0 0 -1.2381 -0.0887 0.0000 O 0 0 -1.8034 -1.2463 0.0000 C 0 0 -1.0871 -1.6556 0.0000 C 0 0 -1.0829 -2.4806 0.0000 N 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -2.5150 -1.6637 0.0000 C 0 0 -3.0884 -1.3376 0.0000 O 0 0 -2.5099 -2.4887 0.0000 O 0 0 -3.2215 -2.9061 0.0000 C 0 0 -3.2174 -3.5658 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 12 16 1 0 16 17 2 0 9 17 1 0 6 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 M END > 5769901 > 1 $$$$ SciTegic03261213302D 18 20 0 0 0 0 999 V2000 3.7192 -7.1113 0.0000 C 0 0 3.0645 -7.0280 0.0000 C 0 0 2.6651 -7.5534 0.0000 C 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 M END > 5770917 > 1 $$$$ SciTegic03261213302D 22 25 0 0 0 0 999 V2000 -1.4060 0.0186 0.0000 Cl 0 0 -1.8907 -0.4276 0.0000 C 0 0 -1.7963 -1.2472 0.0000 C 0 0 -2.5323 -1.5827 0.0000 S 0 0 -3.0932 -0.9848 0.0000 C 0 0 -3.9187 -1.0072 0.0000 C 0 0 -4.3445 -0.2897 0.0000 C 0 0 -3.9460 0.4277 0.0000 C 0 0 -3.1119 0.4453 0.0000 C 0 0 -2.6947 -0.2673 0.0000 C 0 0 -1.0826 -1.6562 0.0000 C 0 0 -0.5132 -1.3249 0.0000 O 0 0 -1.0796 -2.4801 0.0000 N 0 0 -0.3647 -2.8899 0.0000 C 0 0 -0.3652 -3.7114 0.0000 C 0 0 0.3554 -4.1319 0.0000 C 0 0 1.0661 -3.7116 0.0000 C 0 0 1.8469 -3.9619 0.0000 N 0 0 2.3274 -3.2914 0.0000 N 0 0 1.8470 -2.6407 0.0000 N 0 0 1.0662 -2.8908 0.0000 C 0 0 0.3557 -2.4704 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 3 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 17 21 1 0 21 22 2 0 14 22 1 0 M END > 5775872 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 -2.6750 -2.2389 0.0000 C 0 0 -2.5459 -1.5916 0.0000 C 0 0 -3.1020 -0.9822 0.0000 O 0 0 -2.6941 -0.2650 0.0000 N 0 0 -1.8860 -0.4313 0.0000 C 0 0 -1.2730 0.1214 0.0000 C 0 0 -0.4735 -0.0697 0.0000 C 0 0 0.0936 0.5296 0.0000 C 0 0 -0.1420 1.3202 0.0000 C 0 0 -0.9445 1.5116 0.0000 C 0 0 -1.5115 0.9122 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 5 12 1 0 2 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 23 24 2 0 16 24 1 0 M END > 5775874 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 -1.9613 1.1459 0.0000 C 0 0 -2.5312 0.8131 0.0000 O 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8102 -0.4203 0.0000 C 0 0 -1.8048 -1.2453 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.9450 -1.6734 0.0000 O 0 0 -3.9399 -2.3333 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.9558 -0.0200 0.0000 O 0 0 -3.9592 0.6399 0.0000 C 0 0 -1.0881 -1.6548 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 3 10 1 0 10 11 1 0 11 12 1 0 5 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 23 24 2 0 16 24 1 0 M END > 5776187 > 1 $$$$ SciTegic03261213302D 19 21 0 0 0 0 999 V2000 -3.8032 -1.5883 0.0000 Cl 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2391 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8102 -0.4203 0.0000 C 0 0 -1.8048 -1.2453 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.0881 -1.6548 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 14 18 1 0 18 19 2 0 11 19 1 0 M END > 5776811 > 1 $$$$ SciTegic03261213302D 13 14 0 0 0 0 999 V2000 -1.6531 -2.8152 0.0000 F 0 0 -1.0838 -2.4821 0.0000 C 0 0 -1.0878 -1.8224 0.0000 F 0 0 -1.6570 -2.1557 0.0000 F 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 8 12 1 0 12 13 2 0 5 13 1 0 M END > 5778778 > 1 $$$$ SciTegic03261213302D 29 33 0 0 0 0 999 V2000 4.3132 -5.4101 0.0000 C 0 0 4.6864 -4.8659 0.0000 C 0 0 5.3444 -4.9172 0.0000 O 0 0 4.3302 -4.1215 0.0000 C 0 0 4.7979 -3.4420 0.0000 C 0 0 4.4434 -2.6971 0.0000 C 0 0 3.6210 -2.6317 0.0000 C 0 0 3.3371 -2.0360 0.0000 O 0 0 3.1552 -3.3092 0.0000 C 0 0 3.5078 -4.0560 0.0000 C 0 0 3.1328 -4.5991 0.0000 O 0 0 2.3298 -3.3054 0.0000 N 0 0 1.8503 -3.9583 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1324 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3683 -2.8910 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 4.9112 -2.0173 0.0000 N 0 0 5.7155 -2.0069 0.0000 N 0 0 5.9588 -1.2226 0.0000 C 0 0 6.7121 -0.8811 0.0000 C 0 0 6.7814 -0.0482 0.0000 C 0 0 6.1080 0.4235 0.0000 C 0 0 5.3489 0.0737 0.0000 C 0 0 5.2854 -0.7509 0.0000 C 0 0 4.6315 -1.2477 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 4 10 1 0 10 11 1 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 14 19 1 0 19 20 2 0 12 20 1 0 6 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 23 28 1 0 28 29 2 0 21 29 1 0 M END > 5780163 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 -3.8129 -0.1034 0.0000 Cl 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8102 -0.4203 0.0000 C 0 0 -1.8048 -1.2453 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.8032 -1.5883 0.0000 Cl 0 0 -1.0881 -1.6548 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 5 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 15 19 1 0 19 20 2 0 12 20 1 0 M END > 5820908 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 3.3538 -4.4193 0.0000 O 0 0 2.9152 -4.9120 0.0000 C 0 0 2.1073 -4.7447 0.0000 C 0 0 1.8481 -3.9629 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8902 0.0000 C 0 0 0.3551 -2.4691 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7118 0.0000 C 0 0 0.3547 -4.1329 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1747 -5.6952 0.0000 N 0 0 3.9826 -5.8625 0.0000 C 0 0 4.2422 -6.6456 0.0000 C 0 0 5.0501 -6.8130 0.0000 S 0 0 5.3096 -7.5961 0.0000 C 0 0 6.1175 -7.7634 0.0000 C 0 0 6.4467 -8.5118 0.0000 O 0 0 7.2662 -8.4197 0.0000 C 0 0 7.4317 -7.6119 0.0000 C 0 0 6.7146 -7.2048 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 2 0 M END > 5822734 > 1 $$$$ SciTegic03261213302D 16 17 0 0 0 0 999 V2000 -1.6576 -5.2791 0.0000 C 0 0 -1.0851 -4.9503 0.0000 O 0 0 -1.0828 -4.1246 0.0000 C 0 0 -1.6537 -3.7930 0.0000 O 0 0 -0.3668 -3.7132 0.0000 C 0 0 -0.3688 -2.8908 0.0000 C 0 0 0.3524 -2.4678 0.0000 C 0 0 1.0656 -2.8873 0.0000 C 0 0 1.0676 -3.7097 0.0000 C 0 0 0.3565 -4.1328 0.0000 C 0 0 1.8506 -3.9586 0.0000 N 0 0 2.3304 -3.3054 0.0000 N 0 0 1.8474 -2.6346 0.0000 N 0 0 2.1049 -1.8515 0.0000 C 0 0 2.7511 -1.7162 0.0000 C 0 0 1.6648 -1.3594 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 M END > 5825943 > 1 $$$$ SciTegic03261213302D 22 25 0 0 0 0 999 V2000 3.3537 -4.4192 0.0000 O 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1746 -5.6950 0.0000 N 0 0 3.9824 -5.8623 0.0000 C 0 0 4.3044 -6.5989 0.0000 C 0 0 5.1213 -6.5184 0.0000 C 0 0 5.7285 -7.0794 0.0000 C 0 0 6.5224 -6.8197 0.0000 C 0 0 6.6952 -6.0162 0.0000 C 0 0 6.0783 -5.4530 0.0000 C 0 0 5.2942 -5.7149 0.0000 C 0 0 4.5826 -5.3056 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 21 22 1 0 14 22 1 0 M END > 5826509 > 1 $$$$ SciTegic03261213302D 13 14 0 0 0 0 999 V2000 -0.9354 -2.5625 0.0000 F 0 0 -0.3645 -2.8906 0.0000 C 0 0 -0.3647 -3.7110 0.0000 C 0 0 -0.9358 -4.0389 0.0000 F 0 0 0.3556 -4.1314 0.0000 C 0 0 0.3575 -4.7900 0.0000 F 0 0 1.0661 -3.7114 0.0000 C 0 0 1.8464 -3.9617 0.0000 N 0 0 2.3269 -3.2914 0.0000 N 0 0 1.8468 -2.6409 0.0000 N 0 0 1.0663 -2.8910 0.0000 C 0 0 0.3560 -2.4706 0.0000 C 0 0 0.3581 -1.8120 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 7 11 1 0 11 12 2 0 2 12 1 0 12 13 1 0 M END > 5829956 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 7.9944 -6.8926 0.0000 C 0 0 7.3501 -7.0355 0.0000 C 0 0 6.7920 -6.4273 0.0000 O 0 0 5.9862 -6.6060 0.0000 C 0 0 5.7879 -7.2354 0.0000 O 0 0 5.4281 -5.9977 0.0000 C 0 0 4.6223 -6.1765 0.0000 S 0 0 4.0652 -5.5692 0.0000 C 0 0 4.2308 -4.7611 0.0000 N 0 0 3.5133 -4.3538 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2454 -5.6615 0.0000 N 0 0 2.8336 -6.3769 0.0000 C 0 0 2.0142 -6.4428 0.0000 C 0 0 1.6607 -7.1882 0.0000 C 0 0 2.1296 -7.8670 0.0000 C 0 0 1.8468 -8.4633 0.0000 F 0 0 2.9519 -7.8003 0.0000 C 0 0 3.3053 -7.0549 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 11 22 1 0 8 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 23 29 1 0 M END > 5839188 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 1.8468 -8.4634 0.0000 Cl 0 0 2.1296 -7.8671 0.0000 C 0 0 1.6607 -7.1883 0.0000 C 0 0 2.0142 -6.4428 0.0000 C 0 0 2.8336 -6.3769 0.0000 C 0 0 3.3054 -7.0550 0.0000 C 0 0 2.9519 -7.8004 0.0000 C 0 0 3.2454 -5.6616 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5134 -4.3538 0.0000 N 0 0 4.2309 -4.7611 0.0000 N 0 0 4.0652 -5.5692 0.0000 C 0 0 4.6224 -6.1765 0.0000 S 0 0 5.4282 -5.9978 0.0000 C 0 0 5.9863 -6.6060 0.0000 C 0 0 6.6306 -6.4631 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 9 20 2 0 20 21 1 0 21 22 2 0 8 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 M END > 5839432 > 1 $$$$ SciTegic03261213302D 28 32 0 0 0 0 999 V2000 2.4889 -10.6376 0.0000 O 0 5 2.0963 -10.1070 0.0000 N 0 3 1.4406 -10.1817 0.0000 O 0 0 2.4259 -9.3503 0.0000 C 0 0 3.2455 -9.2556 0.0000 C 0 0 3.5733 -8.4985 0.0000 C 0 0 3.0817 -7.8359 0.0000 C 0 0 2.2621 -7.9307 0.0000 C 0 0 1.9343 -8.6877 0.0000 C 0 0 3.4097 -7.0785 0.0000 C 0 0 2.9099 -6.4085 0.0000 N 0 0 3.2484 -5.6537 0.0000 N 0 0 2.9113 -4.9047 0.0000 C 0 0 2.1043 -4.7373 0.0000 C 0 0 1.8449 -3.9537 0.0000 N 0 0 2.3304 -3.2939 0.0000 N 0 0 1.8498 -2.6416 0.0000 N 0 0 1.0674 -2.8915 0.0000 C 0 0 0.3558 -2.4695 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3674 -3.7122 0.0000 C 0 0 0.3541 -4.1342 0.0000 C 0 0 1.0665 -3.7137 0.0000 C 0 0 3.5049 -4.3531 0.0000 N 0 0 4.2265 -4.7558 0.0000 N 0 0 4.0654 -5.5612 0.0000 C 0 0 4.5640 -6.2213 0.0000 S 0 0 4.2266 -6.9860 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 13 24 2 0 24 25 1 0 25 26 2 0 12 26 1 0 26 27 1 0 27 28 1 0 10 28 1 0 M CHG 2 1 -1 2 1 M END > 5840560 > 1 $$$$ SciTegic03261213302D 26 30 0 0 0 0 999 V2000 2.1637 -9.9558 0.0000 Cl 0 0 2.4259 -9.3503 0.0000 C 0 0 3.2455 -9.2556 0.0000 C 0 0 3.5733 -8.4985 0.0000 C 0 0 3.0817 -7.8359 0.0000 C 0 0 2.2621 -7.9307 0.0000 C 0 0 1.9343 -8.6877 0.0000 C 0 0 3.4097 -7.0785 0.0000 C 0 0 2.9099 -6.4085 0.0000 N 0 0 3.2484 -5.6537 0.0000 N 0 0 2.9113 -4.9047 0.0000 C 0 0 2.1043 -4.7373 0.0000 C 0 0 1.8449 -3.9537 0.0000 N 0 0 2.3304 -3.2939 0.0000 N 0 0 1.8498 -2.6416 0.0000 N 0 0 1.0674 -2.8915 0.0000 C 0 0 0.3558 -2.4695 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3674 -3.7122 0.0000 C 0 0 0.3541 -4.1342 0.0000 C 0 0 1.0665 -3.7137 0.0000 C 0 0 3.5049 -4.3531 0.0000 N 0 0 4.2265 -4.7558 0.0000 N 0 0 4.0654 -5.5612 0.0000 C 0 0 4.5640 -6.2213 0.0000 S 0 0 4.2266 -6.9860 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 11 22 2 0 22 23 1 0 23 24 2 0 10 24 1 0 24 25 1 0 25 26 1 0 8 26 1 0 M END > 5840719 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 3.1386 -9.0760 0.0000 F 0 0 3.4209 -8.4795 0.0000 C 0 0 4.0787 -8.4260 0.0000 F 0 0 3.7963 -9.0224 0.0000 F 0 0 2.9519 -7.8003 0.0000 C 0 0 2.1296 -7.8670 0.0000 C 0 0 1.6607 -7.1882 0.0000 C 0 0 2.0142 -6.4428 0.0000 C 0 0 2.8336 -6.3769 0.0000 C 0 0 3.3053 -7.0549 0.0000 C 0 0 3.2454 -5.6615 0.0000 N 0 0 4.0652 -5.5692 0.0000 C 0 0 4.5104 -6.0564 0.0000 S 0 0 4.2308 -4.7611 0.0000 N 0 0 3.5133 -4.3538 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 11 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 5841510 > 1 $$$$ SciTegic03261213302D 26 30 0 0 0 0 999 V2000 2.1637 -9.9558 0.0000 Br 0 0 2.4259 -9.3503 0.0000 C 0 0 3.2455 -9.2556 0.0000 C 0 0 3.5733 -8.4985 0.0000 C 0 0 3.0817 -7.8359 0.0000 C 0 0 2.2621 -7.9307 0.0000 C 0 0 1.9343 -8.6877 0.0000 C 0 0 3.4097 -7.0785 0.0000 C 0 0 2.9099 -6.4085 0.0000 N 0 0 3.2484 -5.6537 0.0000 N 0 0 2.9113 -4.9047 0.0000 C 0 0 2.1043 -4.7373 0.0000 C 0 0 1.8449 -3.9537 0.0000 N 0 0 2.3304 -3.2939 0.0000 N 0 0 1.8498 -2.6416 0.0000 N 0 0 1.0674 -2.8915 0.0000 C 0 0 0.3558 -2.4695 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3674 -3.7122 0.0000 C 0 0 0.3541 -4.1342 0.0000 C 0 0 1.0665 -3.7137 0.0000 C 0 0 3.5049 -4.3531 0.0000 N 0 0 4.2265 -4.7558 0.0000 N 0 0 4.0654 -5.5612 0.0000 C 0 0 4.5640 -6.2213 0.0000 S 0 0 4.2266 -6.9860 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 11 22 2 0 22 23 1 0 23 24 2 0 10 24 1 0 24 25 1 0 25 26 1 0 8 26 1 0 M END > 5841580 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -1.6567 -5.2784 0.0000 C 0 0 -1.0844 -4.9497 0.0000 O 0 0 -1.0820 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.0560 0.4326 0.0000 C 0 0 3.8747 0.5386 0.0000 C 0 0 4.1936 1.2994 0.0000 C 0 0 5.0119 1.4038 0.0000 C 0 0 5.5114 0.7472 0.0000 C 0 0 5.1925 -0.0137 0.0000 C 0 0 4.3742 -0.1179 0.0000 C 0 0 3.2399 -0.9839 0.0000 C 0 0 2.9236 -1.7459 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 17 25 1 0 25 26 1 0 14 26 1 0 M END > 5845812 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -3.9377 -4.2776 0.0000 C 0 0 -3.9415 -4.9376 0.0000 O 0 0 -3.2292 -5.3547 0.0000 C 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 F 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 19 20 2 0 12 20 1 0 20 21 1 0 16 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 22 28 1 0 M END > 5870851 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -5.2435 -0.1163 0.0000 C 0 0 -4.6691 -0.4414 0.0000 C 0 0 -4.6637 -1.1014 0.0000 C 0 0 -3.9576 -0.0230 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4202 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5167 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 F 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 8 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 17 21 1 0 21 22 1 0 14 22 2 0 19 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 23 29 1 0 M END > 5874059 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 -3.9593 0.6400 0.0000 C 0 0 -3.9558 -0.0200 0.0000 O 0 0 -3.2391 -0.4296 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.6231 -3.4563 0.0000 O 0 0 5.9909 -2.9082 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 4.6287 -4.6785 0.0000 Cl 0 0 3.5158 -4.0288 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.0990 -0.0014 0.0000 O 0 0 -1.1043 0.6586 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 13 17 1 0 17 18 1 0 10 18 2 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 1 0 25 27 2 0 19 27 1 0 6 28 1 0 28 29 1 0 29 30 1 0 28 31 2 0 3 31 1 0 M END > 5874283 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -1.2496 -0.0900 0.0000 F 0 0 -3.9656 -0.0324 0.0000 C 0 0 -4.5402 0.2923 0.0000 N 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 F 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 19 20 1 0 17 21 1 0 21 22 3 0 6 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 23 29 1 0 M END > 5881663 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -3.9505 -7.2509 0.0000 C 0 0 -3.9486 -6.5909 0.0000 O 0 0 -3.2328 -6.1797 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.0916 -6.6031 0.0000 O 0 0 -1.0954 -7.2631 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 12 16 1 0 16 17 1 0 17 18 2 0 10 18 1 0 18 19 1 0 14 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 6 27 1 0 27 28 1 0 28 29 1 0 27 30 2 0 3 30 1 0 M END > 5883449 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2469 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -1.2496 -0.0901 0.0000 F 0 0 -3.9655 -0.0324 0.0000 C 0 0 -4.5401 0.2923 0.0000 N 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 23 24 1 0 21 25 1 0 25 26 3 0 14 27 2 0 27 28 1 0 11 28 1 0 28 29 2 0 9 29 1 0 M END > 5885370 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -4.5073 -2.8337 0.0000 C 0 0 -3.9385 -2.4988 0.0000 C 0 0 -3.3643 -2.8241 0.0000 C 0 0 -3.9451 -1.6733 0.0000 O 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4202 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5167 -1.6623 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 F 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 17 21 1 0 21 22 1 0 14 22 2 0 19 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 23 29 1 0 M END > 5885686 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -4.5199 -6.2547 0.0000 C 0 0 -3.9503 -6.5879 0.0000 O 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 F 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 19 20 2 0 12 20 1 0 20 21 1 0 16 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 22 28 1 0 M END > 5886774 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -4.5265 -0.3576 0.0000 C 0 0 -3.9575 -0.0230 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.6229 -3.4596 0.0000 O 0 0 5.9119 -4.0530 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 2 0 17 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 2 0 21 28 1 0 M END > 5890762 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 -1.8083 -0.5853 0.0000 F 0 0 -1.8048 -1.2453 0.0000 C 0 0 -2.3748 -1.5780 0.0000 F 0 0 -2.3780 -0.9181 0.0000 F 0 0 -1.0881 -1.6548 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 11 15 1 0 15 16 1 0 8 16 2 0 13 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 M END > 5981378 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 -1.8022 -6.0209 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4562 -3.4943 0.0000 F 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 8 12 1 0 12 13 1 0 13 14 2 0 6 14 1 0 14 15 1 0 10 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 16 22 1 0 M END > 6035898 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6208 -3.5091 0.0000 C 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -1.6666 -1.3320 0.0000 O 0 0 -0.5235 -1.3236 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 14 19 2 0 19 20 1 0 11 20 1 0 20 21 2 0 9 21 1 0 M END > 6055548 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6578 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2503 0.0000 C 0 0 -1.8156 -0.5904 0.0000 C 0 0 -2.3845 -0.9247 0.0000 C 0 0 -2.3794 -1.5846 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 14 22 2 0 22 23 1 0 11 23 1 0 23 24 2 0 9 24 1 0 M END > 6069222 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2726 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 2 0 15 24 2 0 24 25 1 0 11 25 1 0 25 26 2 0 9 26 1 0 M END > 6079847 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.8078 -1.5987 0.0000 F 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 18 24 1 0 14 25 2 0 25 26 1 0 11 26 1 0 26 27 2 0 9 27 1 0 M END > 6092278 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2605 1.2135 0.0000 C 0 0 -3.9712 0.7944 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 14 26 2 0 26 27 1 0 11 27 1 0 27 28 2 0 9 28 1 0 M END > 6112598 > 1 $$$$ SciTegic03261213302D 33 36 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.9712 0.7944 0.0000 C 0 0 -3.2605 1.2135 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -1.8322 1.2284 0.0000 N 0 3 -1.8393 1.8883 0.0000 O 0 0 -1.2571 0.9047 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 16 31 2 0 31 32 1 0 12 32 1 0 32 33 2 0 10 33 1 0 M CHG 2 28 1 30 -1 M END > 6112602 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 7.9698 0.9446 0.0000 C 0 0 7.3099 0.9490 0.0000 O 0 0 6.8917 0.2374 0.0000 C 0 0 7.3003 -0.4793 0.0000 C 0 0 6.8840 -1.1915 0.0000 C 0 0 6.0590 -1.1871 0.0000 C 0 0 5.6505 -0.4704 0.0000 C 0 0 6.0668 0.2419 0.0000 C 0 0 5.7399 0.8151 0.0000 Br 0 0 5.6410 -1.8988 0.0000 C 0 0 5.9668 -2.4727 0.0000 O 0 0 4.8156 -1.8931 0.0000 C 0 0 4.3975 -2.6049 0.0000 O 0 0 3.5721 -2.5992 0.0000 C 0 0 3.2462 -2.0253 0.0000 O 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 6 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 2 0 17 25 1 0 M END > 6112810 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2605 1.2135 0.0000 C 0 0 -3.9712 0.7944 0.0000 C 0 0 -4.5458 1.1192 0.0000 Cl 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 21 27 1 0 15 28 2 0 28 29 1 0 11 29 1 0 29 30 2 0 9 30 1 0 M END > 6113752 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4248 0.0000 O 0 0 -2.5347 -0.0173 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2606 1.2135 0.0000 C 0 0 -3.2667 1.8735 0.0000 C 0 0 -3.9712 0.7945 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -4.5321 -0.3657 0.0000 C 0 0 -3.2454 -0.4363 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 20 27 1 0 14 28 2 0 28 29 1 0 11 29 1 0 29 30 2 0 9 30 1 0 M END > 6113916 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6208 -3.5091 0.0000 O 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 S 0 0 -1.8104 -1.2504 0.0000 N 0 0 -1.8168 -0.4249 0.0000 C 0 0 -1.2478 -0.0906 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.6180 0.7963 0.0000 O 0 0 -3.4265 0.9604 0.0000 C 0 0 -3.8323 0.2421 0.0000 C 0 0 -3.2747 -0.3658 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 21 25 2 0 14 26 2 0 26 27 1 0 11 27 1 0 27 28 2 0 9 28 1 0 M END > 6113918 > 1 $$$$ SciTegic03261213302D 18 20 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9833 -5.8647 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.6916 -7.2636 0.0000 O 0 0 2.8840 -7.0951 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 M END > 6114290 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2605 1.2135 0.0000 C 0 0 -3.9712 0.7944 0.0000 C 0 0 -4.6906 1.1991 0.0000 O 0 0 -5.2587 0.8630 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 23 26 1 0 26 27 2 0 20 27 1 0 14 28 2 0 28 29 1 0 11 29 1 0 29 30 2 0 9 30 1 0 M END > 6117406 > 1 $$$$ SciTegic03261213302D 32 36 0 0 0 0 999 V2000 5.9038 -4.1049 0.0000 C 0 0 5.6211 -3.5087 0.0000 O 0 0 4.7983 -3.4416 0.0000 C 0 0 4.4436 -2.6967 0.0000 C 0 0 3.6212 -2.6315 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0560 0.0000 C 0 0 4.3305 -4.1213 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7097 0.0000 C 0 0 0.3567 -4.1327 0.0000 C 0 0 -0.3664 -3.7133 0.0000 C 0 0 -0.3682 -2.8905 0.0000 C 0 0 -1.0853 -2.4818 0.0000 N 0 0 -1.0906 -1.6564 0.0000 C 0 0 -0.5211 -1.3229 0.0000 O 0 0 -1.8079 -1.2479 0.0000 C 0 0 -1.8132 -0.4224 0.0000 O 0 0 -2.5304 -0.0138 0.0000 C 0 0 -2.5370 0.8096 0.0000 C 0 0 -3.2634 1.2156 0.0000 C 0 0 -3.9731 0.7981 0.0000 C 0 0 -4.6893 1.2042 0.0000 C 0 0 -5.3991 0.7867 0.0000 C 0 0 -5.3925 -0.0367 0.0000 C 0 0 -4.6762 -0.4428 0.0000 C 0 0 -3.9665 -0.0253 0.0000 C 0 0 -3.2502 -0.4314 0.0000 C 0 0 0.3524 -2.4680 0.0000 C 0 0 1.0655 -2.8875 0.0000 C 0 0 1.8470 -2.6347 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 23 28 1 0 28 29 2 0 20 29 1 0 14 30 2 0 30 31 1 0 11 31 1 0 31 32 2 0 9 32 1 0 M END > 6117460 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.9712 0.7944 0.0000 C 0 0 -3.2605 1.2135 0.0000 C 0 0 -3.2667 1.8734 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -1.9739 1.1428 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 20 26 1 0 26 27 1 0 14 28 2 0 28 29 1 0 11 29 1 0 29 30 2 0 9 30 1 0 M END > 6117464 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 -5.2381 -7.4912 0.0000 C 0 0 -4.6684 -7.8245 0.0000 O 0 0 -3.9509 -7.4163 0.0000 C 0 0 -3.2382 -7.8318 0.0000 C 0 0 -2.5220 -7.4224 0.0000 C 0 0 -2.5185 -6.5975 0.0000 C 0 0 -1.8027 -6.1864 0.0000 O 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 5.9038 -4.1054 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 -3.2312 -6.1819 0.0000 C 0 0 -3.9474 -6.5913 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 19 20 2 0 12 20 1 0 20 21 1 0 16 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 25 28 1 0 28 29 2 0 22 29 1 0 6 30 1 0 30 31 2 0 3 31 1 0 M END > 6117466 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -3.8130 -0.1034 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -2.5167 -1.6623 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 -1.8103 -0.4202 0.0000 C 0 0 -1.2410 -0.0864 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 12 16 1 0 16 17 1 0 9 17 2 0 14 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 5 24 1 0 24 25 1 0 24 26 2 0 2 26 1 0 M END > 6117676 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 -3.8058 -6.5072 0.0000 C 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 N 0 0 -2.5130 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 14 19 1 0 19 20 1 0 M END > 6120302 > 1 $$$$ SciTegic03261213302D 17 19 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -1.0856 -2.4831 0.0000 N 0 0 -1.7972 -2.9015 0.0000 C 0 0 -1.7917 -3.5615 0.0000 O 0 0 -2.5156 -2.4949 0.0000 N 0 0 -3.2271 -2.9134 0.0000 C 0 0 -4.0088 -2.8961 0.0000 C 0 0 -3.5892 -3.6064 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 12 14 1 0 7 15 2 0 15 16 1 0 16 17 2 0 2 17 1 0 5 17 1 0 M END > 6120328 > 1 $$$$ SciTegic03261213302D 17 18 0 0 0 0 999 V2000 -2.3797 -6.5195 0.0000 C 0 0 -1.8065 -6.1904 0.0000 C 0 0 -1.2349 -6.5223 0.0000 C 0 0 -1.8041 -5.3638 0.0000 N 0 0 -1.0873 -4.9521 0.0000 C 0 0 -0.5158 -5.2840 0.0000 O 0 0 -1.0850 -4.1255 0.0000 N 0 0 -0.3682 -3.7137 0.0000 C 0 0 -0.3702 -2.8903 0.0000 C 0 0 0.3518 -2.4669 0.0000 C 0 0 1.0658 -2.8868 0.0000 C 0 0 1.0678 -3.7102 0.0000 C 0 0 0.3559 -4.1337 0.0000 C 0 0 1.8516 -3.9593 0.0000 N 0 0 2.3320 -3.3054 0.0000 N 0 0 1.8484 -2.6339 0.0000 N 0 0 2.0544 -2.0059 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 11 16 1 0 16 17 1 0 M END > 6120338 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -1.0856 -2.4831 0.0000 N 0 0 -1.7972 -2.9015 0.0000 C 0 0 -1.7916 -3.5615 0.0000 O 0 0 -2.5155 -2.4949 0.0000 N 0 0 -3.2270 -2.9134 0.0000 C 0 0 -3.9454 -2.5068 0.0000 C 0 0 -4.6572 -2.9240 0.0000 C 0 0 -5.3743 -2.5162 0.0000 C 0 0 -5.3797 -1.6913 0.0000 C 0 0 -4.6680 -1.2741 0.0000 C 0 0 -3.9509 -1.6818 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 7 19 2 0 19 20 1 0 20 21 2 0 2 21 1 0 5 21 1 0 M END > 6120354 > 1 $$$$ SciTegic03261213302D 18 19 0 0 0 0 999 V2000 -3.0910 -7.7492 0.0000 C 0 0 -2.5190 -7.4207 0.0000 O 0 0 -2.5166 -6.5957 0.0000 C 0 0 -1.8012 -6.1848 0.0000 C 0 0 -1.7988 -5.3598 0.0000 N 0 0 -1.0834 -4.9489 0.0000 C 0 0 -0.5130 -5.2802 0.0000 O 0 0 -1.0811 -4.1239 0.0000 N 0 0 -0.3657 -3.7129 0.0000 C 0 0 -0.3677 -2.8911 0.0000 C 0 0 0.3529 -2.4685 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3570 -4.1321 0.0000 C 0 0 1.8498 -3.9581 0.0000 N 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8466 -2.6351 0.0000 N 0 0 2.0522 -2.0084 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 12 17 1 0 17 18 1 0 M END > 6120358 > 1 $$$$ SciTegic03261213302D 22 23 0 0 0 0 999 V2000 2.0595 -4.5941 0.0000 C 0 0 1.8517 -3.9653 0.0000 N 0 0 2.3348 -3.2914 0.0000 N 0 0 1.8520 -2.6373 0.0000 N 0 0 1.0672 -2.8887 0.0000 C 0 0 0.3529 -2.4660 0.0000 C 0 0 -0.3716 -2.8883 0.0000 C 0 0 -1.0923 -2.4804 0.0000 N 0 0 -1.8063 -2.9001 0.0000 C 0 0 -1.8007 -3.5623 0.0000 O 0 0 -2.5270 -2.4923 0.0000 N 0 0 -3.2409 -2.9121 0.0000 C 0 0 -2.6648 -3.2385 0.0000 C 0 0 -3.2354 -3.5743 0.0000 C 0 0 -3.9618 -2.5041 0.0000 C 0 0 -4.6757 -2.9240 0.0000 C 0 0 -5.2520 -2.5979 0.0000 C 0 0 -5.2464 -3.2600 0.0000 C 0 0 -4.6701 -3.5862 0.0000 C 0 0 -0.3718 -3.7133 0.0000 C 0 0 0.3525 -4.1360 0.0000 C 0 0 1.0670 -3.7137 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 7 20 2 0 20 21 1 0 21 22 2 0 2 22 1 0 5 22 1 0 M END > 6120364 > 1 $$$$ SciTegic03261213302D 15 16 0 0 0 0 999 V2000 -1.7991 -6.0178 0.0000 C 0 0 -1.7972 -5.3585 0.0000 N 0 0 -1.0822 -4.9479 0.0000 C 0 0 -0.5121 -5.2790 0.0000 O 0 0 -1.0799 -4.1234 0.0000 N 0 0 -0.3650 -3.7127 0.0000 C 0 0 -0.3670 -2.8913 0.0000 C 0 0 0.3532 -2.4690 0.0000 C 0 0 1.0654 -2.8878 0.0000 C 0 0 1.0674 -3.7092 0.0000 C 0 0 0.3573 -4.1316 0.0000 C 0 0 1.8492 -3.9577 0.0000 N 0 0 2.3284 -3.3054 0.0000 N 0 0 1.8460 -2.6355 0.0000 N 0 0 2.0515 -2.0091 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 9 14 1 0 14 15 1 0 M END > 6120366 > 1 $$$$ SciTegic03261213302D 20 21 0 0 0 0 999 V2000 -2.5183 -7.2550 0.0000 C 0 0 -2.5164 -6.5954 0.0000 C 0 0 -1.8010 -6.1846 0.0000 C 0 0 -1.7986 -5.3596 0.0000 N 0 0 -2.5129 -4.9467 0.0000 C 0 0 -3.2278 -5.3584 0.0000 C 0 0 -3.7988 -5.0283 0.0000 C 0 0 -1.0833 -4.9488 0.0000 C 0 0 -0.5129 -5.2800 0.0000 O 0 0 -1.0809 -4.1238 0.0000 N 0 0 -0.3656 -3.7129 0.0000 C 0 0 -0.3676 -2.8912 0.0000 C 0 0 0.3529 -2.4685 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3570 -4.1320 0.0000 C 0 0 1.8498 -3.9580 0.0000 N 0 0 2.3291 -3.3054 0.0000 N 0 0 1.8465 -2.6351 0.0000 N 0 0 2.0521 -2.0085 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 14 19 1 0 19 20 1 0 M END > 6120370 > 1 $$$$ SciTegic03261213302D 19 20 0 0 0 0 999 V2000 -2.3733 -6.5133 0.0000 C 0 0 -1.8012 -6.1848 0.0000 C 0 0 -1.7988 -5.3598 0.0000 C 0 0 -1.0834 -4.9489 0.0000 N 0 0 -0.3709 -5.3647 0.0000 C 0 0 -0.3742 -6.1897 0.0000 C 0 0 0.1956 -6.5222 0.0000 C 0 0 -1.0811 -4.1239 0.0000 C 0 0 -1.6515 -3.7926 0.0000 O 0 0 -0.3657 -3.7129 0.0000 C 0 0 -0.3677 -2.8911 0.0000 C 0 0 0.3529 -2.4685 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3570 -4.1321 0.0000 C 0 0 1.8498 -3.9581 0.0000 N 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8466 -2.6351 0.0000 N 0 0 2.0522 -2.0084 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 13 18 1 0 18 19 1 0 M END > 6120814 > 1 $$$$ SciTegic03261213302D 21 22 0 0 0 0 999 V2000 -3.9541 -9.7270 0.0000 C 0 0 -3.9522 -9.0674 0.0000 C 0 0 -3.2368 -8.6565 0.0000 C 0 0 -3.2344 -7.8315 0.0000 C 0 0 -2.5190 -7.4207 0.0000 C 0 0 -2.5166 -6.5957 0.0000 C 0 0 -1.8012 -6.1848 0.0000 C 0 0 -1.7988 -5.3598 0.0000 C 0 0 -1.0834 -4.9489 0.0000 N 0 0 -1.0811 -4.1239 0.0000 C 0 0 -1.6515 -3.7926 0.0000 O 0 0 -0.3657 -3.7129 0.0000 C 0 0 -0.3677 -2.8911 0.0000 C 0 0 0.3529 -2.4685 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3570 -4.1321 0.0000 C 0 0 1.8498 -3.9581 0.0000 N 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8466 -2.6351 0.0000 N 0 0 2.0522 -2.0084 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 15 20 1 0 20 21 1 0 M END > 6120818 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 -4.5199 -6.2546 0.0000 C 0 0 -3.9502 -6.5879 0.0000 O 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8038 -6.1858 0.0000 C 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -2.5129 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 13 18 1 0 18 19 1 0 6 20 1 0 20 21 2 0 3 21 1 0 M END > 6120834 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0855 -2.4832 0.0000 C 0 0 -1.0909 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5154 -2.4949 0.0000 C 0 0 -3.2269 -2.9134 0.0000 C 0 0 -3.9455 -2.5081 0.0000 C 0 0 -4.6558 -2.9278 0.0000 C 0 0 -4.6475 -3.7527 0.0000 C 0 0 -3.9290 -4.1580 0.0000 C 0 0 -3.2187 -3.7384 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 M END > 6120922 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 -3.9377 -4.2776 0.0000 C 0 0 -3.9415 -4.9375 0.0000 O 0 0 -3.2292 -5.3547 0.0000 C 0 0 -3.2327 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8038 -6.1858 0.0000 C 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -2.5129 -4.9453 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 14 19 1 0 19 20 1 0 7 21 2 0 3 21 1 0 M END > 6120924 > 1 $$$$ SciTegic03261213302D 17 18 0 0 0 0 999 V2000 -1.8007 -6.0194 0.0000 C 0 0 -1.7988 -5.3598 0.0000 C 0 0 -1.0834 -4.9489 0.0000 N 0 0 -0.3709 -5.3647 0.0000 C 0 0 -0.3736 -6.0244 0.0000 C 0 0 -1.0811 -4.1239 0.0000 C 0 0 -1.6515 -3.7926 0.0000 O 0 0 -0.3657 -3.7129 0.0000 C 0 0 -0.3677 -2.8911 0.0000 C 0 0 0.3529 -2.4685 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3570 -4.1321 0.0000 C 0 0 1.8498 -3.9581 0.0000 N 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8466 -2.6351 0.0000 N 0 0 2.0522 -2.0084 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 11 16 1 0 16 17 1 0 M END > 6120936 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8232 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2273 -2.9121 0.0000 C 0 0 -3.9444 -2.5043 0.0000 C 0 0 -3.9498 -1.6794 0.0000 C 0 0 -3.2381 -1.2622 0.0000 C 0 0 -3.2425 -0.6022 0.0000 Br 0 0 -2.5210 -1.6699 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 14 20 1 0 M END > 6120940 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 -3.9542 -7.2479 0.0000 C 0 0 -3.9502 -6.5879 0.0000 C 0 0 -4.5199 -6.2546 0.0000 O 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8038 -6.1858 0.0000 C 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -2.5129 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 14 19 1 0 19 20 1 0 7 21 1 0 21 22 2 0 4 22 1 0 M END > 6120950 > 1 $$$$ SciTegic03261213302D 31 35 0 0 0 0 999 V2000 3.2396 -2.0216 0.0000 C 0 0 3.5669 -2.5961 0.0000 C 0 0 4.3934 -2.6010 0.0000 C 0 0 4.8026 -3.3192 0.0000 C 0 0 5.6296 -3.3222 0.0000 N 0 0 6.0462 -2.6079 0.0000 S 0 0 5.7180 -2.0339 0.0000 O 0 0 5.3850 -2.6051 0.0000 O 0 0 6.8731 -2.6109 0.0000 C 0 0 7.2884 -1.8981 0.0000 C 0 0 8.1221 -1.9062 0.0000 C 0 0 8.5317 -2.6223 0.0000 C 0 0 9.3566 -2.6254 0.0000 C 0 0 9.7662 -3.3416 0.0000 C 0 0 9.3510 -4.0544 0.0000 C 0 0 8.5260 -4.0513 0.0000 C 0 0 8.1164 -3.3352 0.0000 C 0 0 7.2914 -3.3321 0.0000 C 0 0 4.3851 -4.0325 0.0000 C 0 0 4.7124 -4.6071 0.0000 O 0 0 3.5586 -4.0278 0.0000 C 0 0 3.1495 -3.3095 0.0000 C 0 0 2.3226 -3.3047 0.0000 N 0 0 1.8533 -3.9598 0.0000 N 0 0 1.0691 -3.7105 0.0000 C 0 0 0.3568 -4.1341 0.0000 C 0 0 -0.3676 -3.7139 0.0000 C 0 0 -0.3694 -2.8901 0.0000 C 0 0 0.3529 -2.4665 0.0000 C 0 0 1.0671 -2.8867 0.0000 C 0 0 1.8502 -2.6337 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 12 17 1 0 17 18 2 0 9 18 1 0 4 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 2 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 25 30 1 0 30 31 2 0 23 31 1 0 M END > 6125483 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 N 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 14 24 2 0 24 25 1 0 11 25 1 0 25 26 2 0 9 26 1 0 M END > 6126063 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 2.7369 -6.1891 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.4908 -6.3217 0.0000 O 0 0 5.3116 -7.5980 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 6.0856 -9.9493 0.0000 C 0 0 6.8929 -10.1191 0.0000 C 0 0 7.1496 -10.9031 0.0000 C 0 0 6.5989 -11.5174 0.0000 C 0 0 5.7916 -11.3477 0.0000 C 0 0 5.5350 -10.5637 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 M END > 6127266 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 -2.5203 -7.2575 0.0000 C 0 0 -2.5185 -6.5975 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 5.9747 -4.2549 0.0000 C 0 0 6.6325 -4.3086 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 10 14 1 0 14 15 1 0 15 16 2 0 8 16 1 0 16 17 1 0 12 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 21 25 1 0 25 26 2 0 18 26 1 0 M END > 6130497 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.9647 -0.0309 0.0000 O 0 0 -3.9698 0.6290 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.8078 -1.5987 0.0000 Cl 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 1 0 25 27 2 0 19 27 1 0 15 28 2 0 28 29 1 0 12 29 1 0 29 30 2 0 10 30 1 0 M END > 6134689 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2438 -6.6472 0.0000 C 0 0 3.8048 -7.1401 0.0000 O 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 7.3150 -7.2784 0.0000 Br 0 0 6.4078 -6.3632 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 7 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 6140128 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2438 -6.6472 0.0000 C 0 0 3.8048 -7.1401 0.0000 O 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 7.3150 -7.2784 0.0000 F 0 0 6.4078 -6.3632 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 7 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 6140130 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 3.3551 -4.4199 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 3.1758 -5.6963 0.0000 N 0 0 3.9841 -5.8637 0.0000 N 0 0 4.2439 -6.6472 0.0000 C 0 0 3.8049 -7.1402 0.0000 O 0 0 5.0521 -6.8147 0.0000 C 0 0 5.3128 -7.5974 0.0000 C 0 0 6.1210 -7.7630 0.0000 C 0 0 6.6685 -7.1459 0.0000 C 0 0 6.4079 -6.3632 0.0000 C 0 0 5.5998 -6.1976 0.0000 C 0 0 7.4772 -7.3117 0.0000 C 0 0 7.6861 -7.9378 0.0000 C 0 0 7.9151 -6.8179 0.0000 C 0 0 8.1238 -7.4440 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 10 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 2 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 6141150 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2437 -6.6471 0.0000 C 0 0 3.8049 -7.1400 0.0000 O 0 0 5.0519 -6.8146 0.0000 C 0 0 5.3126 -7.5972 0.0000 C 0 0 6.1208 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4077 -6.3631 0.0000 N 0 0 5.5996 -6.1975 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 6143469 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 7.1357 -4.4716 0.0000 Cl 0 0 6.6974 -4.9649 0.0000 C 0 0 5.8893 -4.7988 0.0000 C 0 0 5.3415 -5.4155 0.0000 C 0 0 5.6015 -6.1985 0.0000 C 0 0 5.0521 -6.8144 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9841 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7370 -6.1891 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1079 -4.7453 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3549 -2.4687 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 6.4096 -6.3646 0.0000 C 0 0 6.6178 -6.9909 0.0000 Cl 0 0 6.9575 -5.7478 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 5 22 1 0 22 23 1 0 22 24 2 0 2 24 1 0 M END > 6146627 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 4.6966 -5.2705 0.0000 O 0 0 5.3439 -5.4058 0.0000 C 0 0 5.8957 -4.7925 0.0000 C 0 0 6.7102 -4.9703 0.0000 C 0 0 6.9653 -5.7548 0.0000 C 0 0 7.7724 -5.9259 0.0000 C 0 0 8.0275 -6.7104 0.0000 C 0 0 7.4757 -7.3237 0.0000 C 0 0 6.6687 -7.1527 0.0000 C 0 0 6.4135 -6.3681 0.0000 C 0 0 5.6065 -6.1970 0.0000 C 0 0 5.0558 -6.8139 0.0000 C 0 0 4.2460 -6.6460 0.0000 N 0 0 3.9861 -5.8610 0.0000 N 0 0 3.1763 -5.6930 0.0000 C 0 0 2.7364 -6.1867 0.0000 O 0 0 2.9164 -4.9079 0.0000 C 0 0 2.1066 -4.7400 0.0000 C 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8516 -2.6403 0.0000 N 0 0 1.0677 -2.8907 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7129 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 2 0 2 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 M END > 6146629 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 6.0649 -3.5218 0.0000 O 0 5 5.6275 -4.0160 0.0000 N 0 3 4.9807 -3.8840 0.0000 O 0 0 5.8893 -4.7988 0.0000 C 0 0 6.6974 -4.9649 0.0000 C 0 0 6.9575 -5.7478 0.0000 C 0 0 6.4096 -6.3646 0.0000 C 0 0 5.6015 -6.1985 0.0000 C 0 0 5.0521 -6.8144 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9841 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7370 -6.1891 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1079 -4.7453 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3549 -2.4687 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 5.3415 -5.4155 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 8 25 2 0 4 25 1 0 M CHG 2 1 -1 2 1 M END > 6146631 > 1 $$$$ SciTegic03261213302D 28 30 0 0 0 0 999 V2000 6.7115 -11.3923 0.0000 C 0 0 7.1519 -10.9007 0.0000 C 0 0 7.7978 -11.0367 0.0000 C 0 0 6.8955 -10.1162 0.0000 C 0 0 7.4451 -9.5010 0.0000 C 0 0 7.1872 -8.7174 0.0000 C 0 0 6.3795 -8.5490 0.0000 C 0 0 6.1199 -7.7654 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 4.8727 -8.0909 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.8300 -9.1641 0.0000 C 0 0 6.0879 -9.9478 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 7 27 1 0 27 28 2 0 4 28 1 0 M END > 6146633 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 7.8932 -4.4829 0.0000 C 0 0 7.2469 -4.3490 0.0000 O 0 0 6.6974 -4.9649 0.0000 C 0 0 6.9575 -5.7478 0.0000 C 0 0 6.4096 -6.3646 0.0000 C 0 0 5.6015 -6.1985 0.0000 C 0 0 5.0521 -6.8144 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9841 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7370 -6.1891 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1079 -4.7453 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3549 -2.4687 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 5.3415 -5.4155 0.0000 C 0 0 5.8893 -4.7988 0.0000 C 0 0 5.6275 -4.0160 0.0000 O 0 0 4.9807 -3.8840 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 6 23 1 0 23 24 2 0 3 24 1 0 24 25 1 0 25 26 1 0 M END > 6146635 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 5.6813 -4.1725 0.0000 Br 0 0 5.8893 -4.7988 0.0000 C 0 0 6.6974 -4.9649 0.0000 C 0 0 6.9575 -5.7478 0.0000 C 0 0 6.4096 -6.3646 0.0000 C 0 0 5.6015 -6.1985 0.0000 C 0 0 5.0521 -6.8144 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9841 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7370 -6.1891 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1079 -4.7453 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3549 -2.4687 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 5.3415 -5.4155 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 6 23 2 0 2 23 1 0 M END > 6146637 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 7.9730 -6.5423 0.0000 C 0 0 7.7656 -5.9157 0.0000 O 0 0 6.9575 -5.7478 0.0000 C 0 0 6.4096 -6.3646 0.0000 C 0 0 5.6015 -6.1985 0.0000 C 0 0 5.0521 -6.8144 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9841 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7370 -6.1891 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1079 -4.7453 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3549 -2.4687 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 5.3415 -5.4155 0.0000 C 0 0 5.8893 -4.7988 0.0000 C 0 0 6.6974 -4.9649 0.0000 C 0 0 7.1357 -4.4716 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 5 22 2 0 22 23 1 0 23 24 2 0 3 24 1 0 24 25 1 0 M END > 6146639 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 7.8910 -4.4785 0.0000 O 0 5 7.2444 -4.3468 0.0000 N 0 3 7.0353 -3.7207 0.0000 O 0 0 6.6974 -4.9649 0.0000 C 0 0 6.9575 -5.7478 0.0000 C 0 0 6.4096 -6.3646 0.0000 C 0 0 5.6015 -6.1985 0.0000 C 0 0 5.0521 -6.8144 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9841 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7370 -6.1891 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1079 -4.7453 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3549 -2.4687 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 5.3415 -5.4155 0.0000 C 0 0 5.8893 -4.7988 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 7 24 1 0 24 25 2 0 4 25 1 0 M CHG 2 1 -1 2 1 M END > 6146641 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 5.2591 -7.4411 0.0000 C 0 0 5.0521 -6.8145 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9841 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3549 -2.4687 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 5.6015 -6.1985 0.0000 C 0 0 6.4096 -6.3646 0.0000 C 0 0 6.9575 -5.7479 0.0000 C 0 0 6.6974 -4.9650 0.0000 C 0 0 7.1357 -4.4717 0.0000 O 0 0 5.8893 -4.7989 0.0000 C 0 0 5.3414 -5.4156 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 18 24 1 0 M END > 6146643 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 6.6178 -6.9909 0.0000 O 0 0 6.4096 -6.3646 0.0000 C 0 0 6.9575 -5.7478 0.0000 C 0 0 6.6974 -4.9649 0.0000 C 0 0 5.8893 -4.7988 0.0000 C 0 0 5.3415 -5.4155 0.0000 C 0 0 5.6015 -6.1985 0.0000 C 0 0 5.0521 -6.8144 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9841 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7370 -6.1891 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1079 -4.7453 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3549 -2.4687 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 5.6275 -4.0160 0.0000 N 0 3 4.9807 -3.8840 0.0000 O 0 0 6.0649 -3.5218 0.0000 O 0 5 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 5 24 1 0 24 25 2 0 24 26 1 0 M CHG 2 24 1 26 -1 M END > 6146645 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 6.5590 -7.2744 0.0000 O 0 0 6.1192 -7.7665 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 4.5802 -9.4891 0.0000 Cl 0 0 4.7620 -8.2133 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 2 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 6146699 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 2.7369 -6.1891 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2437 -6.6471 0.0000 N 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.0199 -8.9970 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 6.6705 -7.1521 0.0000 O 0 0 7.4783 -7.3218 0.0000 C 0 0 8.0295 -6.7074 0.0000 C 0 0 8.8372 -6.8759 0.0000 C 0 0 9.3868 -6.2607 0.0000 C 0 0 9.1290 -5.4771 0.0000 C 0 0 8.3214 -5.3086 0.0000 C 0 0 7.7717 -5.9238 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 25 30 1 0 M END > 6146701 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 2.7364 -6.1867 0.0000 O 0 0 3.1764 -5.6930 0.0000 C 0 0 2.9164 -4.9079 0.0000 C 0 0 2.1066 -4.7400 0.0000 C 0 0 1.8466 -3.9549 0.0000 N 0 0 2.3331 -3.2938 0.0000 N 0 0 1.8515 -2.6403 0.0000 N 0 0 1.0677 -2.8907 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3689 -2.8892 0.0000 C 0 0 -0.3699 -3.7130 0.0000 C 0 0 0.3530 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 3.9860 -5.8609 0.0000 N 0 0 4.2460 -6.6460 0.0000 N 0 0 5.0558 -6.8140 0.0000 C 0 0 5.3158 -7.5990 0.0000 C 0 0 6.1233 -7.7678 0.0000 C 0 0 6.3790 -8.5613 0.0000 C 0 0 5.8289 -9.1761 0.0000 C 0 0 6.0866 -9.9598 0.0000 C 0 0 5.5366 -10.5747 0.0000 C 0 0 4.7290 -10.4059 0.0000 C 0 0 4.4713 -9.6222 0.0000 C 0 0 5.0214 -9.0073 0.0000 C 0 0 4.7637 -8.2236 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 2 0 17 26 1 0 M END > 6146707 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 4.8746 -8.0909 0.0000 O 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 6.8458 -5.8695 0.0000 Cl 0 0 5.5997 -6.1975 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 2 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 6148548 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 6.5590 -7.2744 0.0000 O 0 0 6.1192 -7.7665 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 7.0232 -8.6849 0.0000 Br 0 0 5.8275 -9.1653 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 4.5802 -9.4891 0.0000 Cl 0 0 4.7620 -8.2133 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 2 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 6148576 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 6.5590 -7.2744 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 6148580 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 2.7368 -6.1889 0.0000 O 0 0 3.1756 -5.6960 0.0000 C 0 0 2.9160 -4.9126 0.0000 C 0 0 2.1077 -4.7452 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9838 -5.8634 0.0000 N 0 0 4.2435 -6.6469 0.0000 N 0 0 5.0517 -6.8144 0.0000 C 0 0 5.6012 -6.1984 0.0000 C 0 0 6.4094 -6.3658 0.0000 C 0 0 6.9595 -5.7510 0.0000 C 0 0 7.7669 -5.9200 0.0000 C 0 0 8.0244 -6.7037 0.0000 C 0 0 7.4743 -7.3185 0.0000 C 0 0 6.6668 -7.1495 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 M END > 6148582 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 7.4203 -3.0696 0.0000 C 0 0 6.9830 -3.5639 0.0000 C 0 0 7.2444 -4.3468 0.0000 N 0 0 8.0535 -4.5100 0.0000 C 0 0 8.4903 -4.0152 0.0000 C 0 0 6.6974 -4.9650 0.0000 C 0 0 6.9575 -5.7479 0.0000 C 0 0 6.4096 -6.3646 0.0000 C 0 0 5.6015 -6.1985 0.0000 C 0 0 5.0521 -6.8145 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9841 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3549 -2.4687 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 5.3414 -5.4156 0.0000 C 0 0 5.8893 -4.7989 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 9 26 1 0 26 27 2 0 6 27 1 0 M END > 6150970 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 5.3913 -5.5706 0.0000 C 0 0 5.5997 -6.1969 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 3 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 6150972 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 6.6178 -6.9909 0.0000 O 0 0 6.4096 -6.3646 0.0000 C 0 0 6.9575 -5.7478 0.0000 C 0 0 7.7664 -5.9124 0.0000 C 0 0 8.3137 -5.2946 0.0000 C 0 0 8.9605 -5.4261 0.0000 C 0 0 6.6974 -4.9649 0.0000 C 0 0 5.8893 -4.7988 0.0000 C 0 0 5.3415 -5.4155 0.0000 C 0 0 5.6015 -6.1985 0.0000 C 0 0 5.0521 -6.8144 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9841 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7370 -6.1891 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1079 -4.7453 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3549 -2.4687 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 3 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 6150978 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 5.9588 -7.7305 0.0000 C 0 0 5.3124 -7.5975 0.0000 C 0 0 5.0519 -6.8143 0.0000 C 0 0 4.2436 -6.6469 0.0000 N 0 0 3.9839 -5.8634 0.0000 N 0 0 3.1757 -5.6961 0.0000 C 0 0 2.7368 -6.1890 0.0000 O 0 0 2.9159 -4.9126 0.0000 C 0 0 2.1077 -4.7452 0.0000 C 0 0 1.8484 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8487 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3549 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 5.6013 -6.1984 0.0000 C 0 0 6.4095 -6.3657 0.0000 C 0 0 6.9596 -5.7510 0.0000 C 0 0 7.7671 -5.9199 0.0000 C 0 0 8.0245 -6.7036 0.0000 C 0 0 7.4745 -7.3184 0.0000 C 0 0 6.6670 -7.1495 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 3 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 M END > 6150982 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 7.3164 -7.2878 0.0000 C 0 0 6.6705 -7.1521 0.0000 O 0 0 6.1192 -7.7665 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 4.5802 -9.4891 0.0000 Br 0 0 4.7620 -8.2133 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 3 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 6150996 > 1 $$$$ SciTegic03261213302D 19 20 0 0 0 0 999 V2000 5.9553 -7.7297 0.0000 C 0 0 5.3093 -7.5958 0.0000 C 0 0 5.0498 -6.8128 0.0000 O 0 0 4.2420 -6.6454 0.0000 C 0 0 3.8033 -7.1381 0.0000 O 0 0 3.9824 -5.8623 0.0000 N 0 0 3.1746 -5.6950 0.0000 N 0 0 2.9150 -4.9119 0.0000 C 0 0 3.3537 -4.4192 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 M END > 6152152 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 3.3503 -4.4115 0.0000 C 0 0 2.9116 -4.9041 0.0000 C 0 0 3.1709 -5.6872 0.0000 N 0 0 3.9787 -5.8548 0.0000 N 0 0 4.2380 -6.6380 0.0000 C 0 0 3.7991 -7.1305 0.0000 O 0 0 5.0458 -6.8055 0.0000 C 0 0 5.3051 -7.5887 0.0000 C 0 0 6.1129 -7.7562 0.0000 C 0 0 6.3718 -8.5381 0.0000 C 0 0 5.8904 -9.2093 0.0000 C 0 0 6.3711 -9.8611 0.0000 N 0 0 7.1530 -9.6109 0.0000 C 0 0 7.8643 -10.0321 0.0000 C 0 0 8.5861 -9.6116 0.0000 C 0 0 8.5866 -8.7898 0.0000 C 0 0 7.8652 -8.3685 0.0000 C 0 0 7.1535 -8.7891 0.0000 C 0 0 2.1038 -4.7365 0.0000 C 0 0 1.8444 -3.9533 0.0000 N 0 0 2.3296 -3.2939 0.0000 N 0 0 1.8492 -2.6419 0.0000 N 0 0 1.0673 -2.8917 0.0000 C 0 0 0.3561 -2.4700 0.0000 C 0 0 -0.3659 -2.8902 0.0000 C 0 0 -0.3667 -3.7120 0.0000 C 0 0 0.3545 -4.1336 0.0000 C 0 0 1.0664 -3.7135 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 2 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 M END > 6152156 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 5.4024 -5.5626 0.0000 O 0 0 5.6092 -6.1907 0.0000 C 0 0 6.4163 -6.3614 0.0000 C 0 0 6.6701 -7.1555 0.0000 C 0 0 6.1187 -7.7691 0.0000 C 0 0 6.3745 -8.5534 0.0000 C 0 0 5.8230 -9.1670 0.0000 C 0 0 5.0159 -8.9963 0.0000 C 0 0 4.7600 -8.2120 0.0000 C 0 0 5.3115 -7.5984 0.0000 C 0 0 5.0556 -6.8141 0.0000 C 0 0 4.2460 -6.6461 0.0000 C 0 0 3.9860 -5.8610 0.0000 N 0 0 3.1762 -5.6931 0.0000 N 0 0 2.9163 -4.9080 0.0000 C 0 0 3.3562 -4.4142 0.0000 O 0 0 2.1066 -4.7400 0.0000 C 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8516 -2.6403 0.0000 N 0 0 1.0676 -2.8906 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1356 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 2 0 2 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 6152234 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 4.8746 -8.0909 0.0000 O 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 6.9544 -5.7446 0.0000 N 0 3 6.7450 -5.1186 0.0000 O 0 0 7.6011 -5.8759 0.0000 O 0 5 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 5 23 1 0 23 24 2 0 23 25 1 0 M CHG 2 23 1 25 -1 M END > 6152272 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 6.7450 -5.1186 0.0000 C 0 0 6.9544 -5.7446 0.0000 O 0 0 6.4078 -6.3632 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 4.8746 -8.0909 0.0000 O 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 8 24 2 0 3 24 1 0 M END > 6152274 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 3.3537 -4.4192 0.0000 O 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1746 -5.6949 0.0000 N 0 0 3.9824 -5.8622 0.0000 N 0 0 4.2420 -6.6454 0.0000 C 0 0 5.0498 -6.8128 0.0000 C 0 0 5.6489 -6.2547 0.0000 C 0 0 6.3518 -6.6568 0.0000 N 0 0 6.1940 -7.4623 0.0000 C 0 0 6.6947 -8.1200 0.0000 C 0 0 6.3606 -8.8858 0.0000 C 0 0 5.5443 -8.9813 0.0000 C 0 0 5.0424 -8.3136 0.0000 C 0 0 5.3777 -7.5578 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 6152280 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 3.0474 -7.1279 0.0000 C 0 0 3.6935 -7.2626 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 3 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 M END > 6152282 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 3.8048 -7.1401 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 7.3150 -7.2784 0.0000 O 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 4.8746 -8.0909 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 16 1 0 11 16 1 0 2 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 17 23 1 0 23 24 1 0 M END > 6152284 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1757 -5.6962 0.0000 N 0 0 3.9840 -5.8635 0.0000 N 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0519 -6.8145 0.0000 C 0 0 5.5996 -6.1974 0.0000 C 0 0 6.4077 -6.3631 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1208 -7.7628 0.0000 C 0 0 5.3126 -7.5972 0.0000 C 0 0 4.7660 -8.2157 0.0000 O 0 0 5.0279 -8.9986 0.0000 C 0 0 4.4814 -9.6170 0.0000 C 0 0 4.7420 -10.3998 0.0000 C 0 0 4.1945 -11.0169 0.0000 C 0 0 3.3863 -10.8513 0.0000 C 0 0 3.1257 -10.0685 0.0000 C 0 0 3.6731 -9.4515 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 M END > 6152356 > 1 $$$$ SciTegic03261213302D 19 21 0 0 0 0 999 V2000 -0.9395 -2.5609 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 5.6229 -3.4596 0.0000 N 0 3 5.9119 -4.0530 0.0000 O 0 0 5.9923 -2.9127 0.0000 O 0 5 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 5 9 1 0 9 10 1 0 2 10 2 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 1 0 M CHG 2 17 1 19 -1 M END > 6157547 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 6.2469 -6.3274 0.0000 Br 0 0 5.6004 -6.1949 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 4.2447 -6.6463 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 5 19 1 0 19 20 2 0 2 20 1 0 M END > 6163524 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -4.6446 -3.5776 0.0000 C 0 0 -4.6498 -2.9177 0.0000 C 0 0 -3.9385 -2.4988 0.0000 C 0 0 -3.9451 -1.6733 0.0000 O 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2391 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.6229 -3.4596 0.0000 O 0 0 5.9119 -4.0530 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 17 21 1 0 21 22 1 0 14 22 2 0 19 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 26 29 1 0 29 30 2 0 23 30 1 0 M END > 6170924 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.2671 -1.8862 0.0000 O 0 0 3.7353 -1.2063 0.0000 C 0 0 4.3932 -1.2590 0.0000 O 0 0 3.3811 -0.4607 0.0000 C 0 0 3.8480 0.2195 0.0000 C 0 0 3.4926 0.9639 0.0000 C 0 0 2.6701 1.0283 0.0000 C 0 0 2.2031 0.3482 0.0000 C 0 0 2.5586 -0.3963 0.0000 C 0 0 1.3801 0.4109 0.0000 N 0 3 1.0073 -0.1337 0.0000 O 0 0 1.0947 1.0060 0.0000 O 0 5 4.4436 -2.6971 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 14 16 1 0 16 17 2 0 16 18 1 0 6 19 2 0 2 19 1 0 5 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 2 0 20 28 1 0 M CHG 2 16 1 18 -1 M END > 6176470 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 3.6023 -9.2901 0.0000 C 0 0 3.3972 -8.6628 0.0000 O 0 0 3.9480 -8.0481 0.0000 C 0 0 4.5939 -8.1840 0.0000 O 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0843 -4.1212 0.0000 N 0 3 -1.0879 -4.7812 0.0000 O 0 0 -1.6541 -3.7882 0.0000 O 0 5 2.6260 -6.3115 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 17 20 1 0 20 21 2 0 20 22 1 0 8 23 1 0 23 24 2 0 5 24 1 0 M CHG 2 20 1 22 -1 M END > 6184088 > 1 $$$$ SciTegic03261213302D 13 15 0 0 0 0 999 V2000 -1.7857 -2.8895 0.0000 C 0 0 -1.7848 -3.7167 0.0000 C 0 0 -1.0705 -4.1294 0.0000 C 0 0 -0.3506 -3.7150 0.0000 C 0 0 0.3504 -4.1278 0.0000 C 0 0 1.0637 -3.7134 0.0000 C 0 0 1.8445 -3.9660 0.0000 N 0 0 2.3241 -3.2984 0.0000 N 0 0 1.8430 -2.6318 0.0000 N 0 0 1.0628 -2.8862 0.0000 C 0 0 0.3485 -2.4734 0.0000 C 0 0 -0.3515 -2.8878 0.0000 C 0 0 -1.0724 -2.4750 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 6 10 1 0 10 11 2 0 11 12 1 0 4 12 1 0 12 13 2 0 1 13 1 0 M END > 6201430 > 1 $$$$ SciTegic03261213302D 21 23 0 0 1 0 999 V2000 1.6689 -5.2383 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 6.2470 -6.3274 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 6 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 6260073 > 1 $$$$ SciTegic03261213302D 21 23 0 0 1 0 999 V2000 1.6689 -5.2383 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 6.2470 -6.3274 0.0000 F 0 0 5.3398 -5.4122 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 6 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 6260075 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 3.3537 -4.4192 0.0000 O 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1746 -5.6950 0.0000 N 0 0 3.9824 -5.8623 0.0000 C 0 0 4.5683 -5.3118 0.0000 S 0 0 5.2876 -5.7072 0.0000 C 0 0 6.0665 -5.4301 0.0000 C 0 0 6.6943 -5.9813 0.0000 C 0 0 6.5371 -6.7880 0.0000 C 0 0 5.7483 -7.0630 0.0000 C 0 0 5.1304 -6.5138 0.0000 C 0 0 4.3152 -6.6102 0.0000 C 0 0 3.9075 -7.3258 0.0000 C 0 0 3.5811 -7.8989 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 2 0 21 22 1 0 14 22 2 0 22 23 1 0 23 24 3 0 M END > 6260162 > 1 $$$$ SciTegic03261213302D 17 18 0 0 0 0 999 V2000 5.2573 -7.4388 0.0000 C 0 0 5.0498 -6.8128 0.0000 O 0 0 4.2420 -6.6454 0.0000 C 0 0 3.9824 -5.8622 0.0000 C 0 0 3.1746 -5.6949 0.0000 N 0 0 2.9150 -4.9119 0.0000 C 0 0 3.3537 -4.4192 0.0000 O 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 M END > 6260270 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 4.8935 -1.8155 0.0000 C 0 0 5.1029 -2.4414 0.0000 C 0 0 4.5564 -3.0599 0.0000 O 0 0 4.8183 -3.8427 0.0000 C 0 0 5.4651 -3.9741 0.0000 O 0 0 4.2718 -4.4612 0.0000 C 0 0 4.5324 -5.2438 0.0000 C 0 0 3.9849 -5.8610 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.4636 -4.2955 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 10 21 2 0 6 21 1 0 M END > 6260274 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 6.2470 -6.3275 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.8067 -7.1401 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 5 19 1 0 19 20 1 0 19 21 2 0 2 21 1 0 M END > 6458978 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 6.2470 -6.3275 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.8067 -7.1401 0.0000 Br 0 0 5.0529 -6.8121 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 5 19 1 0 19 20 1 0 19 21 2 0 2 21 1 0 M END > 6459062 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 6.5343 -4.9269 0.0000 F 0 0 5.8876 -4.7948 0.0000 C 0 0 5.6789 -4.1686 0.0000 F 0 0 6.3254 -4.3009 0.0000 F 0 0 5.3397 -5.4122 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 4.2447 -6.6463 0.0000 C 0 0 3.8067 -7.1400 0.0000 Cl 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 10 24 2 0 5 24 1 0 M END > 6459138 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 2.7332 -7.8672 0.0000 C 0 0 3.0673 -7.2984 0.0000 O 0 0 3.8924 -7.3041 0.0000 C 0 0 4.2181 -7.8777 0.0000 O 0 0 4.3096 -6.5937 0.0000 C 0 0 5.1267 -6.5146 0.0000 C 0 0 5.7329 -7.0770 0.0000 C 0 0 6.5275 -6.8188 0.0000 C 0 0 6.7019 -6.0156 0.0000 C 0 0 6.0860 -5.4511 0.0000 C 0 0 5.3011 -5.7115 0.0000 C 0 0 4.5903 -5.3007 0.0000 S 0 0 3.9776 -5.8548 0.0000 C 0 0 3.1711 -5.6875 0.0000 N 0 0 2.9117 -4.9042 0.0000 C 0 0 3.3506 -4.4116 0.0000 O 0 0 2.1039 -4.7366 0.0000 C 0 0 1.8445 -3.9534 0.0000 N 0 0 2.3298 -3.2938 0.0000 N 0 0 1.8493 -2.6419 0.0000 N 0 0 1.0674 -2.8917 0.0000 C 0 0 0.3561 -2.4699 0.0000 C 0 0 -0.3661 -2.8901 0.0000 C 0 0 -0.3669 -3.7120 0.0000 C 0 0 0.3543 -4.1338 0.0000 C 0 0 1.0665 -3.7136 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 6 11 2 0 11 12 1 0 12 13 1 0 5 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 6459196 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 6.8458 -5.8695 0.0000 Br 0 0 6.4078 -6.3632 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.8048 -7.1401 0.0000 O 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 6459258 > 1 $$$$ SciTegic03261213302D 19 21 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.2447 -6.6463 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 M END > 6459428 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 3.8048 -7.1400 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 6459430 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 3.9076 -7.8907 0.0000 C 0 0 3.6981 -7.2649 0.0000 O 0 0 4.2447 -6.6463 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 5.7779 -4.9185 0.0000 Cl 0 0 4.5316 -5.2465 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 3 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 6460038 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 6.6163 -6.9888 0.0000 C 0 0 6.4086 -6.3623 0.0000 O 0 0 5.6004 -6.1949 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2447 -6.6463 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 3.6981 -7.2649 0.0000 N 0 3 3.9076 -7.8907 0.0000 O 0 0 3.0514 -7.1335 0.0000 O 0 5 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 6 20 1 0 20 21 2 0 3 21 1 0 20 22 1 0 22 23 2 0 22 24 1 0 M CHG 2 22 1 24 -1 M END > 6460054 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 6.2470 -6.3274 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 5.8865 -4.7937 0.0000 N 0 3 5.6770 -4.1678 0.0000 O 0 0 6.5331 -4.9250 0.0000 O 0 5 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 5 19 1 0 19 20 2 0 2 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 M CHG 2 21 1 23 -1 M END > 6460056 > 1 $$$$ SciTegic03261213302D 23 25 0 0 1 0 999 V2000 1.6689 -5.2383 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 5.8865 -4.7937 0.0000 N 0 3 5.6770 -4.1678 0.0000 O 0 0 6.5331 -4.9250 0.0000 O 0 5 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 10 12 1 0 12 13 2 0 12 14 1 0 2 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M CHG 2 12 1 14 -1 M END > 6460234 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 6.2469 -6.3274 0.0000 Cl 0 0 5.6005 -6.1950 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 4.2447 -6.6464 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 5.7778 -4.9185 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 5 19 1 0 19 20 2 0 2 20 1 0 20 21 1 0 M END > 6460692 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 8.9085 -8.7408 0.0000 Cl 0 0 8.4633 -8.2535 0.0000 C 0 0 8.7124 -7.4671 0.0000 C 0 0 8.1559 -6.8581 0.0000 C 0 0 7.3502 -7.0355 0.0000 C 0 0 6.7921 -6.4274 0.0000 N 0 0 5.9863 -6.6060 0.0000 C 0 0 5.7880 -7.2354 0.0000 O 0 0 5.4282 -5.9977 0.0000 C 0 0 4.6224 -6.1765 0.0000 S 0 0 4.0652 -5.5692 0.0000 C 0 0 3.2454 -5.6616 0.0000 O 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5134 -4.3538 0.0000 N 0 0 4.2309 -4.7611 0.0000 N 0 0 7.1011 -7.8220 0.0000 C 0 0 7.6575 -8.4311 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 13 24 2 0 24 25 1 0 11 25 2 0 5 26 1 0 26 27 2 0 2 27 1 0 M END > 6464962 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 7.4582 -9.0602 0.0000 Cl 0 0 7.6575 -8.4311 0.0000 C 0 0 8.4633 -8.2535 0.0000 C 0 0 8.7124 -7.4671 0.0000 C 0 0 8.1559 -6.8581 0.0000 C 0 0 7.3502 -7.0355 0.0000 C 0 0 6.7921 -6.4274 0.0000 N 0 0 5.9863 -6.6060 0.0000 C 0 0 5.7880 -7.2354 0.0000 O 0 0 5.4282 -5.9977 0.0000 C 0 0 4.6224 -6.1765 0.0000 S 0 0 4.0652 -5.5692 0.0000 C 0 0 3.2454 -5.6616 0.0000 O 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5134 -4.3538 0.0000 N 0 0 4.2309 -4.7611 0.0000 N 0 0 7.1011 -7.8220 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 14 25 2 0 25 26 1 0 12 26 2 0 6 27 2 0 2 27 1 0 M END > 6464964 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 7.4582 -9.0602 0.0000 C 0 0 7.6575 -8.4311 0.0000 C 0 0 8.4633 -8.2535 0.0000 C 0 0 8.7124 -7.4671 0.0000 C 0 0 8.1559 -6.8581 0.0000 C 0 0 7.3502 -7.0355 0.0000 C 0 0 6.7921 -6.4274 0.0000 N 0 0 5.9863 -6.6060 0.0000 C 0 0 5.7880 -7.2354 0.0000 O 0 0 5.4282 -5.9977 0.0000 C 0 0 4.6224 -6.1765 0.0000 S 0 0 4.0652 -5.5692 0.0000 C 0 0 3.2454 -5.6616 0.0000 O 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5134 -4.3538 0.0000 N 0 0 4.2309 -4.7611 0.0000 N 0 0 7.1011 -7.8220 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 14 25 2 0 25 26 1 0 12 26 2 0 6 27 2 0 2 27 1 0 M END > 6464966 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 7.5446 -8.3113 0.0000 Cl 0 0 7.0993 -7.8240 0.0000 C 0 0 7.3485 -7.0376 0.0000 C 0 0 6.7920 -6.4286 0.0000 C 0 0 5.9863 -6.6060 0.0000 C 0 0 5.4282 -5.9977 0.0000 C 0 0 4.6224 -6.1765 0.0000 S 0 0 4.0652 -5.5692 0.0000 C 0 0 3.2454 -5.6616 0.0000 O 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5134 -4.3538 0.0000 N 0 0 4.2309 -4.7611 0.0000 N 0 0 5.7372 -7.3925 0.0000 C 0 0 6.2936 -8.0015 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 10 21 2 0 21 22 1 0 8 22 2 0 5 23 1 0 23 24 2 0 2 24 1 0 M END > 6464968 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 9.2127 -10.1387 0.0000 C 0 0 8.7684 -9.6506 0.0000 C 0 0 9.0189 -8.8641 0.0000 O 0 0 8.4633 -8.2535 0.0000 C 0 0 8.7124 -7.4671 0.0000 C 0 0 8.1559 -6.8581 0.0000 C 0 0 7.3502 -7.0355 0.0000 C 0 0 6.7921 -6.4274 0.0000 N 0 0 5.9863 -6.6060 0.0000 C 0 0 5.7880 -7.2354 0.0000 O 0 0 5.4282 -5.9977 0.0000 C 0 0 4.6224 -6.1765 0.0000 S 0 0 4.0652 -5.5692 0.0000 C 0 0 3.2454 -5.6616 0.0000 O 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5134 -4.3538 0.0000 N 0 0 4.2309 -4.7611 0.0000 N 0 0 7.1011 -7.8220 0.0000 C 0 0 7.6575 -8.4311 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 15 26 2 0 26 27 1 0 13 27 2 0 7 28 1 0 28 29 2 0 4 29 1 0 M END > 6464970 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 3.8067 -7.1400 0.0000 F 0 0 4.2447 -6.6463 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 6475023 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 2.1534 -9.1561 0.0000 C 0 0 1.7775 -8.6135 0.0000 O 0 0 2.1296 -7.8670 0.0000 C 0 0 1.6607 -7.1882 0.0000 C 0 0 2.0142 -6.4428 0.0000 C 0 0 2.8336 -6.3769 0.0000 C 0 0 3.3053 -7.0549 0.0000 C 0 0 2.9519 -7.8003 0.0000 C 0 0 3.2454 -5.6615 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5133 -4.3538 0.0000 N 0 0 4.2308 -4.7611 0.0000 N 0 0 4.0652 -5.5692 0.0000 C 0 0 4.6223 -6.1765 0.0000 S 0 0 5.4281 -5.9977 0.0000 C 0 0 5.9863 -6.6060 0.0000 C 0 0 6.6305 -6.4631 0.0000 O 0 0 5.7880 -7.2354 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 10 21 2 0 21 22 1 0 22 23 2 0 9 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 M END > 6475043 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 5.7879 -7.2354 0.0000 O 0 0 5.9862 -6.6060 0.0000 C 0 0 6.6305 -6.4631 0.0000 O 0 0 5.4281 -5.9977 0.0000 C 0 0 4.6223 -6.1764 0.0000 S 0 0 4.0652 -5.5692 0.0000 C 0 0 4.2308 -4.7611 0.0000 N 0 0 3.5133 -4.3538 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2453 -5.6615 0.0000 N 0 0 2.8345 -6.3758 0.0000 C 0 0 3.2481 -7.0902 0.0000 C 0 0 2.8365 -7.8058 0.0000 C 0 0 3.2487 -8.5204 0.0000 C 0 0 2.8360 -9.2347 0.0000 C 0 0 2.0110 -9.2344 0.0000 C 0 0 1.5987 -8.5197 0.0000 C 0 0 2.0115 -7.8054 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 9 20 1 0 6 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 M END > 6475047 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 7.6031 -5.8720 0.0000 C 0 0 6.9564 -5.7408 0.0000 C 0 0 6.4094 -6.3591 0.0000 O 0 0 5.6005 -6.1950 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 4.2447 -6.6464 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 7 21 1 0 21 22 2 0 4 22 1 0 M END > 6479266 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.2447 -6.6463 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 6.4093 -6.3590 0.0000 O 0 0 6.9563 -5.7408 0.0000 C 0 0 7.7653 -5.9049 0.0000 C 0 0 8.3129 -5.2878 0.0000 C 0 0 9.1210 -5.4535 0.0000 C 0 0 9.3817 -6.2361 0.0000 C 0 0 8.8341 -6.8532 0.0000 C 0 0 8.0260 -6.6876 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 17 26 1 0 26 27 2 0 14 27 1 0 M END > 6479270 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 4.7113 -3.9698 0.0000 C 0 0 4.2725 -4.4629 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 4.2447 -6.6463 0.0000 C 0 0 3.6981 -7.2649 0.0000 C 0 0 3.9076 -7.8907 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 3 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 6479272 > 1 $$$$ SciTegic03261213302D 19 21 0 0 0 0 999 V2000 5.8971 -5.4381 0.0000 C 0 0 5.2965 -5.7107 0.0000 C 0 0 5.1309 -6.5185 0.0000 N 0 0 4.3116 -6.6107 0.0000 N 0 0 3.9824 -5.8623 0.0000 C 0 0 3.1746 -5.6950 0.0000 N 0 0 2.9150 -4.9119 0.0000 C 0 0 3.3537 -4.4192 0.0000 O 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 4.5794 -5.3037 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 5 19 1 0 2 19 1 0 M END > 6479276 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 8.2025 -5.4106 0.0000 C 0 0 7.7653 -5.9049 0.0000 C 0 0 6.9563 -5.7408 0.0000 C 0 0 6.7467 -5.1149 0.0000 O 0 0 6.4093 -6.3590 0.0000 N 0 0 5.6004 -6.1949 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 4.2447 -6.6463 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 9 23 1 0 23 24 2 0 6 24 1 0 M END > 6479278 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 6.0338 -9.7922 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.4908 -6.3217 0.0000 O 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 6479296 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 4.9659 -8.8413 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 5 20 1 0 20 21 2 0 2 21 1 0 M END > 6479306 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 4.9659 -8.8413 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.4910 -6.3235 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 3.0479 -7.1276 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 6 21 1 0 21 22 1 0 21 23 2 0 2 23 1 0 M END > 6479308 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 1.3958 -8.9694 0.0000 C 0 0 2.0417 -9.1051 0.0000 C 0 0 2.5929 -8.4907 0.0000 O 0 0 3.4007 -8.6604 0.0000 C 0 0 3.6060 -9.2876 0.0000 O 0 0 3.9519 -8.0460 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 10 25 2 0 6 25 1 0 M END > 6479310 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 4.2812 -10.8899 0.0000 C 0 0 4.7216 -10.3984 0.0000 C 0 0 4.4652 -9.6137 0.0000 O 0 0 5.0160 -8.9991 0.0000 C 0 0 5.6619 -9.1349 0.0000 O 0 0 4.7596 -8.2144 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 9 24 1 0 24 25 2 0 6 25 1 0 M END > 6479314 > 1 $$$$ SciTegic03261213302D 18 19 0 0 0 0 999 V2000 5.4885 -6.3201 0.0000 C 0 0 5.0498 -6.8128 0.0000 C 0 0 5.2574 -7.4388 0.0000 O 0 0 4.2420 -6.6454 0.0000 N 0 0 3.9824 -5.8623 0.0000 N 0 0 3.1746 -5.6949 0.0000 C 0 0 2.7360 -6.1876 0.0000 O 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 M END > 6479320 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 2.7369 -6.1891 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2437 -6.6471 0.0000 N 0 0 5.0520 -6.8146 0.0000 C 0 0 5.4908 -6.3217 0.0000 O 0 0 5.3116 -7.5980 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 18 23 1 0 M END > 6479322 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 2.3877 -7.8635 0.0000 C 0 0 2.5929 -8.4907 0.0000 C 0 0 2.1522 -8.9820 0.0000 O 0 0 3.4007 -8.6604 0.0000 N 0 0 3.9519 -8.0460 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 9 24 2 0 5 24 1 0 M END > 6479328 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 1.3958 -8.9694 0.0000 C 0 0 2.0417 -9.1051 0.0000 C 0 0 2.5929 -8.4907 0.0000 C 0 0 2.3877 -7.8635 0.0000 O 0 0 3.4007 -8.6604 0.0000 N 0 0 3.9519 -8.0460 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 10 25 2 0 6 25 1 0 M END > 6479330 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 3.8194 -9.4779 0.0000 C 0 0 4.4652 -9.6137 0.0000 C 0 0 4.6702 -10.2411 0.0000 O 0 0 5.0160 -8.9991 0.0000 N 0 0 4.7596 -8.2144 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 8 23 1 0 23 24 2 0 5 24 1 0 M END > 6479332 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 4.2812 -10.8899 0.0000 C 0 0 4.7216 -10.3984 0.0000 C 0 0 4.4652 -9.6137 0.0000 C 0 0 3.8194 -9.4779 0.0000 O 0 0 5.0160 -8.9991 0.0000 N 0 0 4.7596 -8.2144 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 9 24 1 0 24 25 2 0 6 25 1 0 M END > 6479334 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 4.5802 -9.4891 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.4908 -6.3217 0.0000 O 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 6479336 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 5.7779 -4.9185 0.0000 F 0 0 5.3397 -5.4122 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 4.2447 -6.6463 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 6 20 2 0 2 20 1 0 M END > 6480828 > 1 $$$$ SciTegic03261213302D 28 32 0 0 0 0 999 V2000 2.7359 -6.1876 0.0000 O 0 0 3.1746 -5.6949 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.9824 -5.8622 0.0000 N 0 0 4.2420 -6.6454 0.0000 C 0 0 5.0234 -6.8858 0.0000 N 0 0 5.0265 -7.7104 0.0000 N 0 0 4.2433 -7.9681 0.0000 C 0 0 3.7561 -7.3030 0.0000 S 0 0 3.9914 -8.7537 0.0000 C 0 0 4.4990 -9.3972 0.0000 C 0 0 4.1923 -10.1743 0.0000 C 0 0 3.3728 -10.2836 0.0000 C 0 0 2.9134 -10.9639 0.0000 O 0 0 2.1201 -10.7337 0.0000 C 0 0 2.0953 -9.9243 0.0000 O 0 0 2.8646 -9.6378 0.0000 C 0 0 3.1634 -8.8669 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 15 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 23 27 1 0 27 28 2 0 20 28 1 0 M END > 6504530 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 1.6812 -9.3997 0.0000 F 0 0 2.1248 -9.8884 0.0000 C 0 0 1.8727 -10.6740 0.0000 C 0 0 2.4271 -11.2850 0.0000 C 0 0 3.2334 -11.1105 0.0000 C 0 0 3.4854 -10.3249 0.0000 C 0 0 2.9311 -9.7138 0.0000 C 0 0 3.1848 -8.9283 0.0000 O 0 0 3.9918 -8.7547 0.0000 C 0 0 4.2451 -7.9707 0.0000 C 0 0 5.0287 -7.7127 0.0000 N 0 0 5.0255 -6.8878 0.0000 N 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9841 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.7576 -7.3051 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 13 28 1 0 10 28 1 0 M END > 6504584 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 2.2256 -11.9135 0.0000 F 0 0 2.4271 -11.2850 0.0000 C 0 0 1.8727 -10.6740 0.0000 C 0 0 2.1248 -9.8884 0.0000 C 0 0 2.9311 -9.7138 0.0000 C 0 0 3.1848 -8.9283 0.0000 O 0 0 3.9918 -8.7547 0.0000 C 0 0 4.2451 -7.9707 0.0000 C 0 0 5.0287 -7.7127 0.0000 N 0 0 5.0255 -6.8878 0.0000 N 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9841 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.7576 -7.3051 0.0000 S 0 0 3.4854 -10.3249 0.0000 C 0 0 3.2334 -11.1105 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 11 26 1 0 8 26 1 0 5 27 1 0 27 28 2 0 2 28 1 0 M END > 6504594 > 1 $$$$ SciTegic03261213302D 32 35 0 0 1 0 999 V2000 4.6105 -3.2190 0.0000 C 0 0 4.8189 -3.8452 0.0000 C 0 0 5.2570 -3.3515 0.0000 C 0 0 5.4654 -3.9778 0.0000 C 0 0 4.2711 -4.4628 0.0000 N 0 0 4.5318 -5.2460 0.0000 C 0 0 5.1783 -5.3786 0.0000 O 0 0 3.9841 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 2.6268 -6.3127 0.0000 C 0 0 2.8851 -7.0964 0.0000 C 0 0 2.3356 -7.7117 0.0000 C 0 0 1.5279 -7.5436 0.0000 C 0 0 1.2697 -6.7600 0.0000 C 0 0 1.8192 -6.1446 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0256 -6.8878 0.0000 C 0 0 5.0287 -7.7128 0.0000 C 0 0 4.2451 -7.9707 0.0000 C 0 0 3.7576 -7.3051 0.0000 S 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 9 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 8 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 28 32 1 0 M END > 6515260 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 9.0514 -5.9307 0.0000 C 0 0 8.4066 -6.0716 0.0000 C 0 0 8.1557 -6.8580 0.0000 C 0 0 8.7122 -7.4670 0.0000 C 0 0 8.4630 -8.2534 0.0000 C 0 0 7.6574 -8.4309 0.0000 C 0 0 7.1009 -7.8219 0.0000 C 0 0 7.3500 -7.0354 0.0000 C 0 0 6.7919 -6.4273 0.0000 N 0 0 5.9861 -6.6059 0.0000 C 0 0 5.7878 -7.2354 0.0000 O 0 0 5.4280 -5.9977 0.0000 C 0 0 4.6223 -6.1764 0.0000 S 0 0 4.0651 -5.5691 0.0000 C 0 0 4.2308 -4.7610 0.0000 N 0 0 3.5133 -4.3538 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2453 -5.6615 0.0000 N 0 0 2.9162 -6.2334 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 17 28 1 0 14 28 1 0 28 29 1 0 M END > 6522974 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 7.4581 -9.0601 0.0000 C 0 0 7.6574 -8.4310 0.0000 C 0 0 8.4631 -8.2535 0.0000 C 0 0 8.7123 -7.4671 0.0000 C 0 0 8.1558 -6.8581 0.0000 C 0 0 8.3551 -6.2289 0.0000 C 0 0 7.3501 -7.0355 0.0000 C 0 0 6.7920 -6.4273 0.0000 N 0 0 5.9862 -6.6059 0.0000 C 0 0 5.7879 -7.2354 0.0000 O 0 0 5.4281 -5.9977 0.0000 C 0 0 4.6223 -6.1764 0.0000 S 0 0 4.0652 -5.5692 0.0000 C 0 0 4.2308 -4.7611 0.0000 N 0 0 3.5133 -4.3538 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2453 -5.6615 0.0000 N 0 0 2.9161 -6.2335 0.0000 C 0 0 7.1010 -7.8219 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 16 27 1 0 13 27 1 0 27 28 1 0 7 29 2 0 2 29 1 0 M END > 6522978 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 9.6634 -8.7231 0.0000 C 0 0 9.0187 -8.8640 0.0000 C 0 0 8.8184 -9.4928 0.0000 O 0 0 8.4631 -8.2535 0.0000 C 0 0 8.7123 -7.4670 0.0000 C 0 0 8.1557 -6.8580 0.0000 C 0 0 7.3500 -7.0354 0.0000 C 0 0 6.7920 -6.4273 0.0000 N 0 0 5.9861 -6.6059 0.0000 C 0 0 5.7878 -7.2354 0.0000 O 0 0 5.4281 -5.9977 0.0000 C 0 0 4.6223 -6.1764 0.0000 S 0 0 4.0651 -5.5692 0.0000 C 0 0 4.2308 -4.7611 0.0000 N 0 0 3.5133 -4.3538 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2453 -5.6615 0.0000 N 0 0 2.9162 -6.2334 0.0000 C 0 0 7.1009 -7.8219 0.0000 C 0 0 7.6575 -8.4310 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 16 27 1 0 13 27 1 0 27 28 1 0 7 29 1 0 29 30 2 0 4 30 1 0 M END > 6522984 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 6.7617 -9.3583 0.0000 C 0 0 7.4065 -9.2173 0.0000 O 0 0 7.6574 -8.4309 0.0000 C 0 0 8.4630 -8.2534 0.0000 C 0 0 8.7122 -7.4670 0.0000 C 0 0 8.1557 -6.8580 0.0000 C 0 0 8.4066 -6.0716 0.0000 O 0 0 9.0514 -5.9307 0.0000 C 0 0 7.3500 -7.0354 0.0000 C 0 0 6.7919 -6.4273 0.0000 N 0 0 5.9861 -6.6059 0.0000 C 0 0 5.7878 -7.2354 0.0000 O 0 0 5.4280 -5.9977 0.0000 C 0 0 4.6223 -6.1764 0.0000 S 0 0 4.0651 -5.5691 0.0000 C 0 0 4.2308 -4.7610 0.0000 N 0 0 3.5133 -4.3538 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2453 -5.6615 0.0000 N 0 0 2.9162 -6.2334 0.0000 C 0 0 7.1009 -7.8219 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 18 29 1 0 15 29 1 0 29 30 1 0 9 31 2 0 3 31 1 0 M END > 6522986 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 9.3568 -7.3250 0.0000 C 0 0 8.7123 -7.4671 0.0000 C 0 0 8.4631 -8.2535 0.0000 C 0 0 7.6574 -8.4310 0.0000 C 0 0 7.1010 -7.8219 0.0000 C 0 0 7.3501 -7.0355 0.0000 C 0 0 6.7920 -6.4273 0.0000 N 0 0 5.9862 -6.6059 0.0000 C 0 0 5.7879 -7.2354 0.0000 O 0 0 5.4281 -5.9977 0.0000 C 0 0 4.6223 -6.1764 0.0000 S 0 0 4.0652 -5.5692 0.0000 C 0 0 4.2308 -4.7611 0.0000 N 0 0 3.5133 -4.3538 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2453 -5.6615 0.0000 N 0 0 2.9161 -6.2335 0.0000 C 0 0 8.1558 -6.8581 0.0000 C 0 0 8.3551 -6.2289 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 15 26 1 0 12 26 1 0 26 27 1 0 6 28 2 0 2 28 1 0 28 29 1 0 M END > 6522988 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 9.4136 -5.2666 0.0000 C 0 0 9.2130 -5.8953 0.0000 O 0 0 8.4066 -6.0716 0.0000 C 0 0 7.9622 -5.5836 0.0000 O 0 0 8.1556 -6.8580 0.0000 C 0 0 8.7122 -7.4670 0.0000 C 0 0 8.4630 -8.2534 0.0000 C 0 0 7.6574 -8.4309 0.0000 C 0 0 7.1009 -7.8219 0.0000 C 0 0 7.3500 -7.0354 0.0000 C 0 0 6.7919 -6.4272 0.0000 N 0 0 5.9861 -6.6059 0.0000 C 0 0 5.7879 -7.2354 0.0000 O 0 0 5.4280 -5.9976 0.0000 C 0 0 4.6222 -6.1764 0.0000 S 0 0 4.0651 -5.5691 0.0000 C 0 0 4.2307 -4.7610 0.0000 N 0 0 3.5133 -4.3537 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.2453 -5.6615 0.0000 N 0 0 2.9162 -6.2334 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 19 30 1 0 16 30 1 0 30 31 1 0 M END > 6522990 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 8.9083 -8.7407 0.0000 C 0 0 8.4631 -8.2535 0.0000 C 0 0 7.6574 -8.4310 0.0000 C 0 0 7.1010 -7.8219 0.0000 C 0 0 7.3501 -7.0355 0.0000 C 0 0 6.7920 -6.4273 0.0000 N 0 0 5.9862 -6.6059 0.0000 C 0 0 5.7879 -7.2354 0.0000 O 0 0 5.4281 -5.9977 0.0000 C 0 0 4.6223 -6.1764 0.0000 S 0 0 4.0652 -5.5692 0.0000 C 0 0 4.2308 -4.7611 0.0000 N 0 0 3.5133 -4.3538 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2453 -5.6615 0.0000 N 0 0 2.9161 -6.2335 0.0000 C 0 0 8.1558 -6.8581 0.0000 C 0 0 8.3551 -6.2289 0.0000 C 0 0 8.7123 -7.4671 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 14 25 1 0 11 25 1 0 25 26 1 0 5 27 1 0 27 28 1 0 27 29 2 0 2 29 1 0 M END > 6522992 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 9.4036 -5.2547 0.0000 C 0 0 9.2073 -5.8849 0.0000 O 0 0 8.4022 -6.0668 0.0000 C 0 0 8.1557 -6.8542 0.0000 C 0 0 7.3507 -7.0344 0.0000 C 0 0 6.7920 -6.4273 0.0000 C 0 0 7.0386 -5.6400 0.0000 C 0 0 7.8436 -5.4598 0.0000 C 0 0 5.9862 -6.6060 0.0000 C 0 0 5.7879 -7.2354 0.0000 O 0 0 5.4281 -5.9977 0.0000 C 0 0 4.6223 -6.1765 0.0000 S 0 0 4.0652 -5.5692 0.0000 C 0 0 4.2308 -4.7611 0.0000 N 0 0 3.5133 -4.3538 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2454 -5.6615 0.0000 N 0 0 2.9161 -6.2335 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 16 27 1 0 13 27 1 0 27 28 1 0 M END > 6522994 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 9.6654 -8.7187 0.0000 C 0 0 9.0212 -8.8617 0.0000 O 0 0 8.4630 -8.2534 0.0000 C 0 0 7.6574 -8.4309 0.0000 C 0 0 7.1009 -7.8219 0.0000 C 0 0 7.3500 -7.0354 0.0000 C 0 0 6.7919 -6.4273 0.0000 N 0 0 5.9861 -6.6059 0.0000 C 0 0 5.7878 -7.2354 0.0000 O 0 0 5.4280 -5.9977 0.0000 C 0 0 4.6223 -6.1764 0.0000 S 0 0 4.0651 -5.5691 0.0000 C 0 0 4.2308 -4.7610 0.0000 N 0 0 3.5133 -4.3538 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2453 -5.6615 0.0000 N 0 0 2.9162 -6.2334 0.0000 C 0 0 8.1557 -6.8580 0.0000 C 0 0 8.4066 -6.0716 0.0000 O 0 0 9.0514 -5.9307 0.0000 C 0 0 8.7122 -7.4670 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 15 26 1 0 12 26 1 0 26 27 1 0 6 28 1 0 28 29 1 0 29 30 1 0 28 31 2 0 3 31 1 0 M END > 6523004 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 2.9161 -6.2334 0.0000 C 0 0 3.2453 -5.6615 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.5133 -4.3537 0.0000 N 0 0 4.2307 -4.7610 0.0000 N 0 0 4.0651 -5.5691 0.0000 C 0 0 4.6222 -6.1764 0.0000 S 0 0 5.4280 -5.9976 0.0000 C 0 0 5.9861 -6.6059 0.0000 C 0 0 5.7879 -7.2353 0.0000 O 0 0 6.7919 -6.4272 0.0000 N 0 0 7.3992 -6.9752 0.0000 C 0 0 8.1091 -6.5550 0.0000 C 0 0 7.9289 -5.7499 0.0000 C 0 0 7.1075 -5.6726 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 3 14 2 0 14 15 1 0 15 16 2 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 21 25 1 0 M END > 6523010 > 1 $$$$ SciTegic03261213302D 28 31 0 0 1 0 999 V2000 6.5918 -5.1543 0.0000 C 0 0 7.0387 -5.6400 0.0000 C 0 0 7.8437 -5.4598 0.0000 C 0 0 8.4024 -6.0669 0.0000 C 0 0 8.1559 -6.8543 0.0000 C 0 0 7.3509 -7.0345 0.0000 C 0 0 7.1536 -7.6642 0.0000 C 0 0 6.7922 -6.4274 0.0000 N 0 0 5.9863 -6.6060 0.0000 C 0 0 5.7880 -7.2355 0.0000 O 0 0 5.4282 -5.9978 0.0000 C 0 0 4.6224 -6.1765 0.0000 S 0 0 4.0652 -5.5692 0.0000 C 0 0 4.2309 -4.7611 0.0000 N 0 0 3.5134 -4.3538 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2454 -5.6616 0.0000 N 0 0 2.9161 -6.2335 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 2 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 16 27 1 0 13 27 1 0 27 28 1 0 M END > 6523012 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 8.1234 -9.7914 0.0000 C 0 0 8.7682 -9.6505 0.0000 C 0 0 9.2125 -10.1386 0.0000 O 0 0 9.0187 -8.8640 0.0000 N 0 0 8.4631 -8.2535 0.0000 C 0 0 8.7123 -7.4670 0.0000 C 0 0 8.1557 -6.8581 0.0000 C 0 0 7.3501 -7.0354 0.0000 C 0 0 6.7920 -6.4273 0.0000 N 0 0 5.9861 -6.6059 0.0000 C 0 0 5.7878 -7.2354 0.0000 O 0 0 5.4281 -5.9977 0.0000 C 0 0 4.6223 -6.1764 0.0000 S 0 0 4.0651 -5.5692 0.0000 C 0 0 4.2308 -4.7611 0.0000 N 0 0 3.5133 -4.3538 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2453 -5.6615 0.0000 N 0 0 2.9161 -6.2335 0.0000 C 0 0 7.1009 -7.8219 0.0000 C 0 0 7.6574 -8.4310 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 17 28 1 0 14 28 1 0 28 29 1 0 8 30 1 0 30 31 2 0 5 31 1 0 M END > 6523016 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 2.9161 -6.2335 0.0000 C 0 0 3.2454 -5.6616 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5134 -4.3538 0.0000 N 0 0 4.2309 -4.7611 0.0000 N 0 0 4.0652 -5.5692 0.0000 C 0 0 4.6224 -6.1765 0.0000 S 0 0 5.4282 -5.9978 0.0000 C 0 0 5.9864 -6.6060 0.0000 C 0 0 5.7880 -7.2355 0.0000 O 0 0 6.7922 -6.4274 0.0000 C 0 0 7.3509 -7.0344 0.0000 C 0 0 8.1559 -6.8542 0.0000 C 0 0 8.4024 -6.0668 0.0000 C 0 0 9.0464 -5.9227 0.0000 F 0 0 7.8437 -5.4597 0.0000 C 0 0 7.0387 -5.6399 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 3 14 2 0 14 15 1 0 15 16 2 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 21 27 1 0 M END > 6523018 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 9.0463 -5.9227 0.0000 C 0 0 8.4022 -6.0668 0.0000 C 0 0 8.1557 -6.8542 0.0000 C 0 0 7.3507 -7.0344 0.0000 C 0 0 6.7920 -6.4273 0.0000 C 0 0 7.0386 -5.6400 0.0000 C 0 0 7.8436 -5.4598 0.0000 C 0 0 5.9862 -6.6060 0.0000 C 0 0 5.7879 -7.2354 0.0000 O 0 0 5.4281 -5.9977 0.0000 C 0 0 4.6223 -6.1765 0.0000 S 0 0 4.0652 -5.5692 0.0000 C 0 0 4.2308 -4.7611 0.0000 N 0 0 3.5133 -4.3538 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2454 -5.6615 0.0000 N 0 0 2.9161 -6.2335 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 15 26 1 0 12 26 1 0 26 27 1 0 M END > 6523020 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 8.9083 -8.7407 0.0000 C 0 0 8.4631 -8.2535 0.0000 C 0 0 8.7123 -7.4671 0.0000 C 0 0 8.1558 -6.8581 0.0000 C 0 0 7.3501 -7.0355 0.0000 C 0 0 6.7920 -6.4273 0.0000 N 0 0 5.9862 -6.6059 0.0000 C 0 0 5.7879 -7.2354 0.0000 O 0 0 5.4281 -5.9977 0.0000 C 0 0 4.6223 -6.1764 0.0000 S 0 0 4.0652 -5.5692 0.0000 C 0 0 4.2308 -4.7611 0.0000 N 0 0 3.5133 -4.3538 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2453 -5.6615 0.0000 N 0 0 2.9161 -6.2335 0.0000 C 0 0 7.1010 -7.8219 0.0000 C 0 0 7.6574 -8.4310 0.0000 C 0 0 7.4581 -9.0601 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 14 25 1 0 11 25 1 0 25 26 1 0 5 27 1 0 27 28 2 0 2 28 1 0 28 29 1 0 M END > 6523028 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 2.9160 -6.2332 0.0000 C 0 0 3.2452 -5.6612 0.0000 N 0 0 2.9159 -4.9126 0.0000 C 0 0 2.1077 -4.7452 0.0000 C 0 0 1.8484 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8487 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3549 -2.4688 0.0000 C 0 0 -0.3672 -2.8898 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1331 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 3.5130 -4.3536 0.0000 N 0 0 4.2305 -4.7609 0.0000 N 0 0 4.0649 -5.5690 0.0000 C 0 0 4.6220 -6.1762 0.0000 S 0 0 5.4276 -5.9975 0.0000 C 0 0 5.9858 -6.6057 0.0000 C 0 0 5.7875 -7.2350 0.0000 O 0 0 6.7915 -6.4270 0.0000 N 0 0 7.3495 -7.0350 0.0000 C 0 0 8.1553 -6.8564 0.0000 C 0 0 8.7133 -7.4645 0.0000 C 0 0 9.5189 -7.2872 0.0000 C 0 0 10.0753 -7.8961 0.0000 C 0 0 9.8263 -8.6825 0.0000 C 0 0 9.0207 -8.8599 0.0000 C 0 0 8.4641 -8.2510 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 3 14 2 0 14 15 1 0 15 16 2 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 M END > 6523032 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 8.0026 -6.8967 0.0000 C 0 0 7.3575 -7.0398 0.0000 C 0 0 7.1591 -7.6700 0.0000 C 0 0 6.7989 -6.4308 0.0000 N 0 0 7.0454 -5.6421 0.0000 C 0 0 6.5982 -5.1557 0.0000 C 0 0 7.6903 -5.4977 0.0000 C 0 0 5.9920 -6.6098 0.0000 C 0 0 5.7936 -7.2399 0.0000 O 0 0 5.4333 -6.0008 0.0000 C 0 0 4.6266 -6.1798 0.0000 S 0 0 4.0688 -5.5718 0.0000 C 0 0 4.2346 -4.7627 0.0000 N 0 0 3.5163 -4.3550 0.0000 N 0 0 2.9184 -4.9146 0.0000 C 0 0 2.1092 -4.7470 0.0000 C 0 0 1.8496 -3.9639 0.0000 N 0 0 2.3317 -3.2914 0.0000 N 0 0 1.8499 -2.6387 0.0000 N 0 0 1.0668 -2.8896 0.0000 C 0 0 0.3541 -2.4678 0.0000 C 0 0 -0.3688 -2.8892 0.0000 C 0 0 -0.3689 -3.7124 0.0000 C 0 0 0.3538 -4.1342 0.0000 C 0 0 1.0667 -3.7128 0.0000 C 0 0 3.2480 -5.6641 0.0000 N 0 0 2.9185 -6.2368 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 4 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 15 26 1 0 12 26 1 0 26 27 1 0 M END > 6523036 > 1 $$$$ SciTegic03261213302D 30 34 0 0 0 0 999 V2000 2.9332 -6.2373 0.0000 C 0 0 3.2564 -5.6604 0.0000 N 0 0 2.9150 -4.9077 0.0000 C 0 0 2.1066 -4.7399 0.0000 C 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3330 -3.2939 0.0000 N 0 0 1.8516 -2.6403 0.0000 N 0 0 1.0676 -2.8907 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3689 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0667 -3.7144 0.0000 C 0 0 3.5253 -4.3503 0.0000 N 0 0 4.2440 -4.7585 0.0000 N 0 0 4.0697 -5.5594 0.0000 C 0 0 4.6285 -6.1689 0.0000 S 0 0 5.4360 -5.9902 0.0000 C 0 0 5.9950 -6.5997 0.0000 C 0 0 5.7960 -7.2303 0.0000 O 0 0 6.8023 -6.4210 0.0000 N 0 0 7.0517 -5.6255 0.0000 C 0 0 7.8579 -5.4503 0.0000 C 0 0 8.4149 -6.0706 0.0000 C 0 0 8.1634 -6.8563 0.0000 C 0 0 8.7183 -7.4668 0.0000 C 0 0 8.4668 -8.2525 0.0000 C 0 0 7.6606 -8.4277 0.0000 C 0 0 7.1057 -7.8172 0.0000 C 0 0 7.3572 -7.0315 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 3 14 2 0 14 15 1 0 15 16 2 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 21 30 1 0 25 30 1 0 M END > 6523038 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 9.1495 -7.8180 0.0000 C 0 0 8.5029 -7.6855 0.0000 C 0 0 8.1618 -6.9344 0.0000 N 0 0 7.3501 -7.0355 0.0000 C 0 0 6.7921 -6.4273 0.0000 N 0 0 5.9862 -6.6060 0.0000 C 0 0 5.7879 -7.2355 0.0000 O 0 0 5.4281 -5.9977 0.0000 C 0 0 4.6223 -6.1765 0.0000 S 0 0 4.0652 -5.5692 0.0000 C 0 0 4.2308 -4.7611 0.0000 N 0 0 3.5134 -4.3538 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2454 -5.6615 0.0000 N 0 0 2.9161 -6.2335 0.0000 C 0 0 7.1764 -7.8348 0.0000 S 0 0 7.8939 -8.2421 0.0000 C 0 0 7.9676 -8.8979 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 13 24 1 0 10 24 1 0 24 25 1 0 4 26 1 0 26 27 1 0 2 27 2 0 27 28 1 0 M END > 6523040 > 1 $$$$ SciTegic03261213302D 30 34 0 0 1 0 999 V2000 6.7863 -5.0887 0.0000 C 0 0 7.1204 -5.6579 0.0000 C 0 0 7.9268 -5.7372 0.0000 C 0 0 8.1125 -6.5374 0.0000 C 0 0 8.8390 -6.9329 0.0000 C 0 0 8.8474 -7.7687 0.0000 C 0 0 8.1414 -8.1901 0.0000 C 0 0 7.4097 -7.7860 0.0000 C 0 0 7.4064 -6.9587 0.0000 C 0 0 6.7903 -6.4156 0.0000 N 0 0 5.9856 -6.5936 0.0000 C 0 0 5.7871 -7.2231 0.0000 O 0 0 5.4278 -5.9852 0.0000 C 0 0 4.6218 -6.1636 0.0000 S 0 0 4.0638 -5.5552 0.0000 C 0 0 4.2379 -4.7559 0.0000 N 0 0 3.5205 -4.3483 0.0000 N 0 0 2.9113 -4.9047 0.0000 C 0 0 2.1043 -4.7373 0.0000 C 0 0 1.8450 -3.9537 0.0000 N 0 0 2.3305 -3.2939 0.0000 N 0 0 1.8499 -2.6415 0.0000 N 0 0 1.0674 -2.8914 0.0000 C 0 0 0.3558 -2.4695 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3675 -3.7123 0.0000 C 0 0 0.3541 -4.1342 0.0000 C 0 0 1.0665 -3.7137 0.0000 C 0 0 3.2521 -5.6560 0.0000 N 0 0 2.9295 -6.2319 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 2 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 18 29 1 0 15 29 1 0 29 30 1 0 M END > 6523048 > 1 $$$$ SciTegic03261213302D 30 34 0 0 0 0 999 V2000 2.9151 -6.2320 0.0000 C 0 0 3.2441 -5.6603 0.0000 N 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.5120 -4.3532 0.0000 N 0 0 4.2291 -4.7603 0.0000 N 0 0 4.0635 -5.5680 0.0000 C 0 0 4.6204 -6.1750 0.0000 S 0 0 5.4258 -5.9964 0.0000 C 0 0 5.9836 -6.6043 0.0000 C 0 0 5.7854 -7.2333 0.0000 O 0 0 6.7890 -6.4257 0.0000 N 0 0 7.3468 -7.0335 0.0000 C 0 0 8.1443 -6.9324 0.0000 N 0 0 8.4938 -7.6751 0.0000 C 0 0 9.2869 -7.9088 0.0000 C 0 0 9.4709 -8.7237 0.0000 C 0 0 8.8696 -9.2839 0.0000 C 0 0 8.0697 -9.0430 0.0000 C 0 0 7.8926 -8.2353 0.0000 C 0 0 7.1764 -7.8341 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 3 14 2 0 14 15 1 0 15 16 2 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 29 30 1 0 22 30 1 0 M END > 6523050 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 7.9675 -8.8978 0.0000 C 0 0 7.8938 -8.2420 0.0000 C 0 0 8.5028 -7.6855 0.0000 O 0 0 8.1617 -6.9343 0.0000 N 0 0 7.3501 -7.0354 0.0000 C 0 0 6.7920 -6.4273 0.0000 N 0 0 5.9861 -6.6059 0.0000 C 0 0 5.7878 -7.2354 0.0000 O 0 0 5.4281 -5.9977 0.0000 C 0 0 4.6223 -6.1764 0.0000 S 0 0 4.0651 -5.5692 0.0000 C 0 0 4.2308 -4.7611 0.0000 N 0 0 3.5133 -4.3538 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2453 -5.6615 0.0000 N 0 0 2.9161 -6.2335 0.0000 C 0 0 7.1763 -7.8347 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 14 25 1 0 11 25 1 0 25 26 1 0 5 27 1 0 2 27 2 0 M END > 6523052 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 9.9631 -7.7790 0.0000 C 0 0 9.5186 -7.2912 0.0000 O 0 0 8.7122 -7.4670 0.0000 C 0 0 8.1557 -6.8580 0.0000 C 0 0 7.3500 -7.0354 0.0000 C 0 0 6.7919 -6.4273 0.0000 N 0 0 5.9861 -6.6059 0.0000 C 0 0 5.7878 -7.2354 0.0000 O 0 0 5.4280 -5.9977 0.0000 C 0 0 4.6223 -6.1764 0.0000 S 0 0 4.0651 -5.5691 0.0000 C 0 0 4.2308 -4.7610 0.0000 N 0 0 3.5133 -4.3538 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2453 -5.6615 0.0000 N 0 0 2.9162 -6.2334 0.0000 C 0 0 7.1009 -7.8219 0.0000 C 0 0 7.6574 -8.4309 0.0000 C 0 0 7.4097 -9.2183 0.0000 O 0 0 7.8556 -9.7048 0.0000 C 0 0 8.4630 -8.2534 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 14 25 1 0 11 25 1 0 25 26 1 0 5 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 28 31 2 0 3 31 1 0 M END > 6523056 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 9.0514 -5.9307 0.0000 C 0 0 8.4067 -6.0716 0.0000 O 0 0 8.1557 -6.8581 0.0000 C 0 0 8.7123 -7.4670 0.0000 C 0 0 8.4631 -8.2535 0.0000 C 0 0 7.6574 -8.4310 0.0000 C 0 0 7.4581 -9.0601 0.0000 C 0 0 7.1009 -7.8219 0.0000 C 0 0 7.3501 -7.0355 0.0000 C 0 0 6.7920 -6.4273 0.0000 N 0 0 5.9862 -6.6059 0.0000 C 0 0 5.7878 -7.2354 0.0000 O 0 0 5.4281 -5.9977 0.0000 C 0 0 4.6223 -6.1764 0.0000 S 0 0 4.0651 -5.5692 0.0000 C 0 0 4.2308 -4.7611 0.0000 N 0 0 3.5133 -4.3538 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2453 -5.6615 0.0000 N 0 0 2.9161 -6.2335 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 3 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 18 29 1 0 15 29 1 0 29 30 1 0 M END > 6523060 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 2.9161 -6.2335 0.0000 C 0 0 3.2454 -5.6616 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5134 -4.3538 0.0000 N 0 0 4.2309 -4.7611 0.0000 N 0 0 4.0652 -5.5692 0.0000 C 0 0 4.6224 -6.1765 0.0000 S 0 0 5.4282 -5.9978 0.0000 C 0 0 5.9864 -6.6060 0.0000 C 0 0 5.7880 -7.2355 0.0000 O 0 0 6.7922 -6.4274 0.0000 C 0 0 7.0387 -5.6399 0.0000 C 0 0 7.8437 -5.4597 0.0000 C 0 0 8.4024 -6.0668 0.0000 C 0 0 8.1559 -6.8542 0.0000 C 0 0 7.3509 -7.0344 0.0000 C 0 0 7.1536 -7.6642 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 3 14 2 0 14 15 1 0 15 16 2 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 26 27 1 0 M END > 6523062 > 1 $$$$ SciTegic03261213302D 31 35 0 0 0 0 999 V2000 2.9150 -6.2319 0.0000 C 0 0 3.2441 -5.6602 0.0000 N 0 0 2.9149 -4.9119 0.0000 C 0 0 2.1071 -4.7445 0.0000 C 0 0 1.8481 -3.9627 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6399 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.5119 -4.3532 0.0000 N 0 0 4.2290 -4.7603 0.0000 N 0 0 4.0634 -5.5679 0.0000 C 0 0 4.6203 -6.1749 0.0000 S 0 0 5.4256 -5.9963 0.0000 C 0 0 5.9835 -6.6042 0.0000 C 0 0 5.7853 -7.2332 0.0000 O 0 0 6.7888 -6.4256 0.0000 N 0 0 7.3466 -7.0334 0.0000 C 0 0 8.1520 -6.8549 0.0000 C 0 0 8.7054 -7.4633 0.0000 C 0 0 9.5223 -7.2887 0.0000 C 0 0 9.7651 -6.4984 0.0000 C 0 0 10.5118 -6.1574 0.0000 O 0 0 10.4154 -5.3371 0.0000 C 0 0 9.6212 -5.1792 0.0000 O 0 0 9.2118 -5.8908 0.0000 C 0 0 8.4023 -6.0585 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 3 14 2 0 14 15 1 0 15 16 2 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 26 30 1 0 30 31 2 0 23 31 1 0 M END > 6523064 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 2.9161 -6.2335 0.0000 C 0 0 3.2454 -5.6616 0.0000 N 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5134 -4.3538 0.0000 N 0 0 4.2309 -4.7611 0.0000 N 0 0 4.0652 -5.5692 0.0000 C 0 0 4.6224 -6.1765 0.0000 S 0 0 5.4282 -5.9977 0.0000 C 0 0 5.9863 -6.6060 0.0000 C 0 0 5.7880 -7.2354 0.0000 O 0 0 6.7921 -6.4274 0.0000 N 0 0 7.3502 -7.0355 0.0000 C 0 0 7.9945 -6.8926 0.0000 C 0 0 7.7962 -7.5221 0.0000 C 0 0 7.1519 -7.6650 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 3 14 2 0 14 15 1 0 15 16 2 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 M END > 6523068 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 9.2124 -10.1385 0.0000 C 0 0 8.7681 -9.6504 0.0000 O 0 0 9.0186 -8.8640 0.0000 C 0 0 9.6633 -8.7231 0.0000 O 0 0 8.4630 -8.2534 0.0000 C 0 0 8.7122 -7.4670 0.0000 C 0 0 8.1556 -6.8580 0.0000 C 0 0 7.3500 -7.0354 0.0000 C 0 0 6.7919 -6.4272 0.0000 N 0 0 5.9861 -6.6059 0.0000 C 0 0 5.7879 -7.2354 0.0000 O 0 0 5.4280 -5.9976 0.0000 C 0 0 4.6222 -6.1764 0.0000 S 0 0 4.0651 -5.5691 0.0000 C 0 0 4.2307 -4.7610 0.0000 N 0 0 3.5133 -4.3537 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.2453 -5.6615 0.0000 N 0 0 2.9162 -6.2334 0.0000 C 0 0 7.1009 -7.8219 0.0000 C 0 0 7.6574 -8.4309 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 17 28 1 0 14 28 1 0 28 29 1 0 8 30 1 0 30 31 2 0 5 31 1 0 M END > 6523070 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 2.9157 -6.2327 0.0000 C 0 0 3.2448 -5.6609 0.0000 N 0 0 2.9156 -4.9123 0.0000 C 0 0 2.1075 -4.7450 0.0000 C 0 0 1.8483 -3.9629 0.0000 N 0 0 2.3296 -3.2914 0.0000 N 0 0 1.8486 -2.6397 0.0000 N 0 0 1.0666 -2.8902 0.0000 C 0 0 0.3549 -2.4690 0.0000 C 0 0 -0.3670 -2.8898 0.0000 C 0 0 -0.3672 -3.7118 0.0000 C 0 0 0.3545 -4.1330 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 3.5127 -4.3535 0.0000 N 0 0 4.2300 -4.7607 0.0000 N 0 0 4.0644 -5.5686 0.0000 C 0 0 4.6214 -6.1757 0.0000 S 0 0 5.4270 -5.9970 0.0000 C 0 0 5.9850 -6.6051 0.0000 C 0 0 5.7867 -7.2344 0.0000 O 0 0 6.7906 -6.4265 0.0000 N 0 0 7.3485 -7.0346 0.0000 C 0 0 8.1600 -6.9335 0.0000 N 0 0 8.5010 -7.6844 0.0000 C 0 0 7.8921 -8.2408 0.0000 C 0 0 7.1748 -7.8336 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 3 14 2 0 14 15 1 0 15 16 2 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 22 26 1 0 M END > 6523074 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 9.0464 -5.9228 0.0000 C 0 0 8.4024 -6.0669 0.0000 C 0 0 8.1559 -6.8543 0.0000 C 0 0 7.3509 -7.0345 0.0000 C 0 0 6.7922 -6.4274 0.0000 N 0 0 7.0387 -5.6400 0.0000 C 0 0 7.8437 -5.4598 0.0000 C 0 0 5.9863 -6.6060 0.0000 C 0 0 5.7880 -7.2355 0.0000 O 0 0 5.4282 -5.9978 0.0000 C 0 0 4.6224 -6.1765 0.0000 S 0 0 4.0652 -5.5692 0.0000 C 0 0 4.2309 -4.7611 0.0000 N 0 0 3.5134 -4.3538 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2454 -5.6616 0.0000 N 0 0 2.9161 -6.2335 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 15 26 1 0 12 26 1 0 26 27 1 0 M END > 6523080 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 7.6410 -4.1864 0.0000 C 0 0 8.0886 -4.6715 0.0000 O 0 0 7.8436 -5.4598 0.0000 C 0 0 8.4022 -6.0668 0.0000 C 0 0 8.1557 -6.8542 0.0000 C 0 0 7.3507 -7.0344 0.0000 C 0 0 6.7920 -6.4273 0.0000 C 0 0 7.0386 -5.6400 0.0000 C 0 0 5.9862 -6.6060 0.0000 C 0 0 5.7879 -7.2354 0.0000 O 0 0 5.4281 -5.9977 0.0000 C 0 0 4.6223 -6.1765 0.0000 S 0 0 4.0652 -5.5692 0.0000 C 0 0 4.2308 -4.7611 0.0000 N 0 0 3.5133 -4.3538 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2454 -5.6615 0.0000 N 0 0 2.9161 -6.2335 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 16 27 1 0 13 27 1 0 27 28 1 0 M END > 6523082 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 2.9161 -6.2335 0.0000 C 0 0 3.2453 -5.6615 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5133 -4.3538 0.0000 N 0 0 4.2308 -4.7611 0.0000 N 0 0 4.0651 -5.5692 0.0000 C 0 0 4.6223 -6.1764 0.0000 S 0 0 5.4281 -5.9977 0.0000 C 0 0 5.9862 -6.6059 0.0000 C 0 0 5.7879 -7.2354 0.0000 O 0 0 6.7920 -6.4273 0.0000 N 0 0 7.3126 -7.0724 0.0000 C 0 0 8.1376 -7.0759 0.0000 C 0 0 8.6546 -6.4330 0.0000 C 0 0 8.4744 -5.6279 0.0000 C 0 0 7.7327 -5.2669 0.0000 C 0 0 6.9879 -5.6217 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 3 14 2 0 14 15 1 0 15 16 2 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 21 27 1 0 M END > 6523084 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 10.0965 -4.9512 0.0000 C 0 0 9.4528 -5.0968 0.0000 C 0 0 9.2073 -5.8849 0.0000 O 0 0 8.4022 -6.0668 0.0000 C 0 0 8.1557 -6.8542 0.0000 C 0 0 7.3507 -7.0344 0.0000 C 0 0 6.7920 -6.4273 0.0000 C 0 0 7.0386 -5.6400 0.0000 C 0 0 7.8436 -5.4598 0.0000 C 0 0 5.9862 -6.6060 0.0000 C 0 0 5.7879 -7.2354 0.0000 O 0 0 5.4281 -5.9977 0.0000 C 0 0 4.6223 -6.1765 0.0000 S 0 0 4.0652 -5.5692 0.0000 C 0 0 4.2308 -4.7611 0.0000 N 0 0 3.5133 -4.3538 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2454 -5.6615 0.0000 N 0 0 2.9161 -6.2335 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 17 28 1 0 14 28 1 0 28 29 1 0 M END > 6523128 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 2.9162 -6.2334 0.0000 C 0 0 3.2453 -5.6615 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5133 -4.3538 0.0000 N 0 0 4.2307 -4.7610 0.0000 N 0 0 4.0651 -5.5691 0.0000 C 0 0 4.6222 -6.1764 0.0000 S 0 0 5.4280 -5.9976 0.0000 C 0 0 5.9861 -6.6059 0.0000 C 0 0 5.7878 -7.2353 0.0000 O 0 0 6.7919 -6.4273 0.0000 N 0 0 7.3500 -7.0354 0.0000 C 0 0 8.1558 -6.8568 0.0000 C 0 0 8.7631 -7.4047 0.0000 C 0 0 9.4731 -6.9845 0.0000 C 0 0 9.2929 -6.1794 0.0000 C 0 0 8.4715 -6.1021 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 3 14 2 0 14 15 1 0 15 16 2 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 23 27 1 0 M END > 6523130 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 10.7675 -5.6843 0.0000 C 0 0 10.5712 -6.3144 0.0000 O 0 0 9.7661 -6.4963 0.0000 C 0 0 9.5196 -7.2837 0.0000 C 0 0 8.7146 -7.4639 0.0000 C 0 0 8.1559 -6.8568 0.0000 C 0 0 7.3501 -7.0355 0.0000 C 0 0 6.7920 -6.4273 0.0000 N 0 0 5.9862 -6.6060 0.0000 C 0 0 5.7879 -7.2354 0.0000 O 0 0 5.4281 -5.9977 0.0000 C 0 0 4.6223 -6.1764 0.0000 S 0 0 4.0652 -5.5692 0.0000 C 0 0 4.2308 -4.7611 0.0000 N 0 0 3.5133 -4.3538 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2453 -5.6615 0.0000 N 0 0 2.9161 -6.2335 0.0000 C 0 0 8.4025 -6.0694 0.0000 C 0 0 9.2075 -5.8893 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 16 27 1 0 13 27 1 0 27 28 1 0 6 29 1 0 29 30 2 0 3 30 1 0 M END > 6523132 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 4.3266 -4.6210 0.0000 O 0 0 4.5336 -5.2477 0.0000 C 0 0 3.9841 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6281 -6.3139 0.0000 C 0 0 2.8887 -7.0972 0.0000 C 0 0 2.3422 -7.7152 0.0000 C 0 0 2.6042 -8.4975 0.0000 C 0 0 3.4127 -8.6618 0.0000 C 0 0 3.9591 -8.0437 0.0000 C 0 0 3.6972 -7.2615 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.3419 -5.4151 0.0000 N 0 0 5.8914 -4.7992 0.0000 C 0 0 6.6995 -4.9652 0.0000 C 0 0 7.2475 -4.3486 0.0000 C 0 0 6.9874 -3.5656 0.0000 C 0 0 6.1793 -3.3994 0.0000 C 0 0 5.6313 -4.0162 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 4 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 2 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 25 30 1 0 M END > 6525568 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 -0.4431 -5.6826 0.0000 F 0 0 0.2032 -5.8159 0.0000 C 0 0 0.4631 -6.5988 0.0000 C 0 0 1.2710 -6.7653 0.0000 C 0 0 1.8194 -6.1488 0.0000 C 0 0 2.6281 -6.3138 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 3.8048 -7.1400 0.0000 O 0 0 5.0520 -6.8146 0.0000 N 0 0 5.3116 -7.5980 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.5594 -5.3658 0.0000 C 0 0 0.7515 -5.1993 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 7 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 5 30 1 0 30 31 2 0 2 31 1 0 M END > 6525574 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 3.8048 -7.1400 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6281 -6.3138 0.0000 C 0 0 2.8887 -7.0971 0.0000 C 0 0 2.3410 -7.7146 0.0000 C 0 0 2.6002 -8.4979 0.0000 C 0 0 2.0516 -9.1140 0.0000 C 0 0 1.2437 -8.9469 0.0000 C 0 0 0.9845 -8.1637 0.0000 C 0 0 1.5330 -7.5477 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.0520 -6.8146 0.0000 N 0 0 5.3116 -7.5980 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 4 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 2 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 26 31 1 0 M END > 6525578 > 1 $$$$ SciTegic03261213302D 33 36 0 0 1 0 999 V2000 4.6105 -3.2189 0.0000 C 0 0 4.8189 -3.8452 0.0000 C 0 0 5.2570 -3.3515 0.0000 C 0 0 5.4655 -3.9778 0.0000 C 0 0 4.2711 -4.4628 0.0000 N 0 0 4.5318 -5.2460 0.0000 C 0 0 5.1783 -5.3786 0.0000 O 0 0 3.9841 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 3.3551 -4.4199 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 2.6268 -6.3128 0.0000 C 0 0 2.8851 -7.0964 0.0000 C 0 0 2.3356 -7.7117 0.0000 C 0 0 1.5279 -7.5436 0.0000 C 0 0 1.0883 -8.0359 0.0000 F 0 0 1.2697 -6.7600 0.0000 C 0 0 1.8192 -6.1446 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0256 -6.8878 0.0000 O 0 0 5.0287 -7.7128 0.0000 C 0 0 4.2451 -7.9707 0.0000 C 0 0 3.7576 -7.3051 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 9 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 22 28 1 0 8 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 29 33 2 0 M END > 6525938 > 1 $$$$ SciTegic03261213302D 33 36 0 0 1 0 999 V2000 4.6105 -3.2190 0.0000 C 0 0 4.8188 -3.8452 0.0000 C 0 0 5.2569 -3.3515 0.0000 C 0 0 5.4654 -3.9778 0.0000 C 0 0 4.2711 -4.4628 0.0000 N 0 0 4.5318 -5.2460 0.0000 C 0 0 5.1782 -5.3785 0.0000 O 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6256 -6.3116 0.0000 C 0 0 1.8175 -6.1433 0.0000 C 0 0 1.2666 -6.7575 0.0000 C 0 0 0.4594 -6.5877 0.0000 C 0 0 0.2027 -5.8036 0.0000 C 0 0 0.7536 -5.1894 0.0000 C 0 0 1.5608 -5.3593 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0256 -6.8877 0.0000 O 0 0 5.0287 -7.7127 0.0000 C 0 0 4.2451 -7.9706 0.0000 C 0 0 3.7576 -7.3051 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 9 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 8 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 29 33 2 0 M END > 6525986 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 6.6163 -6.9888 0.0000 C 0 0 6.4086 -6.3623 0.0000 O 0 0 5.6004 -6.1949 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2447 -6.6463 0.0000 C 0 0 3.8067 -7.1400 0.0000 N 0 0 5.0528 -6.8120 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 6 20 1 0 20 21 1 0 20 22 2 0 3 22 1 0 M END > 6532900 > 1 $$$$ SciTegic03261213302D 21 23 0 0 1 0 999 V2000 1.6689 -5.2383 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 5.7778 -4.9185 0.0000 N 0 0 4.5317 -5.2465 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 6 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 6537022 > 1 $$$$ SciTegic03261213302D 28 32 0 0 0 0 999 V2000 6.1084 -8.6323 0.0000 O 0 0 6.3028 -8.0003 0.0000 C 0 0 7.1148 -7.8117 0.0000 N 0 0 7.3595 -7.0238 0.0000 C 0 0 8.1642 -6.8420 0.0000 C 0 0 8.4088 -6.0541 0.0000 C 0 0 7.8489 -5.4482 0.0000 C 0 0 7.0442 -5.6300 0.0000 C 0 0 6.7996 -6.4179 0.0000 C 0 0 5.9949 -6.5997 0.0000 C 0 0 5.7429 -7.3944 0.0000 C 0 0 5.4360 -5.9902 0.0000 C 0 0 4.6285 -6.1689 0.0000 S 0 0 4.0696 -5.5594 0.0000 C 0 0 3.2564 -5.6604 0.0000 O 0 0 2.9149 -4.9077 0.0000 C 0 0 2.1065 -4.7400 0.0000 C 0 0 1.8466 -3.9548 0.0000 N 0 0 2.3331 -3.2938 0.0000 N 0 0 1.8515 -2.6403 0.0000 N 0 0 1.0677 -2.8907 0.0000 C 0 0 0.3549 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 3.5253 -4.3503 0.0000 N 0 0 4.2439 -4.7586 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 2 0 2 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 16 27 2 0 27 28 1 0 14 28 2 0 M END > 6546276 > 1 $$$$ SciTegic03261213302D 33 36 0 0 0 0 999 V2000 6.2484 -6.3369 0.0000 C 0 0 5.6026 -6.2012 0.0000 O 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 5.0192 -8.9980 0.0000 N 0 0 5.8276 -9.1653 0.0000 C 0 0 6.2664 -8.6724 0.0000 O 0 0 6.0872 -9.9488 0.0000 C 0 0 6.8949 -10.1173 0.0000 C 0 0 7.1528 -10.9009 0.0000 C 0 0 6.6031 -11.5161 0.0000 C 0 0 5.7955 -11.3477 0.0000 C 0 0 5.5376 -10.5641 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.4007 -8.6604 0.0000 O 0 0 2.7548 -8.5247 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 5 15 2 0 15 16 1 0 16 17 1 0 15 18 1 0 18 19 2 0 3 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 25 33 1 0 28 33 1 0 M END > 6554976 > 1 $$$$ SciTegic03261213302D 31 34 0 0 1 0 999 V2000 4.6105 -3.2190 0.0000 C 0 0 4.8188 -3.8452 0.0000 C 0 0 5.2569 -3.3515 0.0000 C 0 0 5.4654 -3.9778 0.0000 C 0 0 4.2711 -4.4628 0.0000 N 0 0 4.5317 -5.2460 0.0000 C 0 0 5.1782 -5.3785 0.0000 O 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6268 -6.3127 0.0000 C 0 0 2.4923 -7.0829 0.0000 C 0 0 1.8769 -6.5334 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.6940 -7.2625 0.0000 C 0 0 3.9520 -8.0460 0.0000 C 0 0 4.7596 -8.2145 0.0000 C 0 0 5.3093 -7.5992 0.0000 C 0 0 5.0513 -6.8157 0.0000 C 0 0 5.4911 -6.3235 0.0000 F 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 10 12 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 8 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 25 30 1 0 30 31 1 0 M END > 6565550 > 1 $$$$ SciTegic03261213302D 31 34 0 0 1 0 999 V2000 4.9961 -2.5681 0.0000 C 0 0 4.5583 -3.0620 0.0000 C 0 0 4.8188 -3.8452 0.0000 C 0 0 5.2569 -3.3515 0.0000 C 0 0 5.4653 -3.9777 0.0000 C 0 0 4.2711 -4.4628 0.0000 N 0 0 4.5317 -5.2460 0.0000 C 0 0 5.1782 -5.3785 0.0000 O 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6268 -6.3127 0.0000 C 0 0 2.4923 -7.0829 0.0000 C 0 0 1.8768 -6.5334 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 3.9519 -8.0460 0.0000 N 0 0 3.6940 -7.2624 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 11 13 1 0 10 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 9 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 26 31 1 0 M END > 6566620 > 1 $$$$ SciTegic03261213302D 32 35 0 0 1 0 999 V2000 4.9961 -2.5681 0.0000 C 0 0 4.5583 -3.0620 0.0000 C 0 0 4.8188 -3.8452 0.0000 C 0 0 5.2569 -3.3515 0.0000 C 0 0 5.4654 -3.9778 0.0000 C 0 0 4.2711 -4.4628 0.0000 N 0 0 4.5317 -5.2460 0.0000 C 0 0 5.1782 -5.3785 0.0000 O 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6268 -6.3127 0.0000 C 0 0 2.4923 -7.0829 0.0000 C 0 0 1.8769 -6.5334 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.6940 -7.2625 0.0000 C 0 0 3.9520 -8.0460 0.0000 C 0 0 4.7596 -8.2145 0.0000 C 0 0 5.3093 -7.5992 0.0000 C 0 0 5.0513 -6.8157 0.0000 C 0 0 5.4911 -6.3235 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 11 13 1 0 10 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 9 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 26 31 1 0 31 32 1 0 M END > 6567036 > 1 $$$$ SciTegic03261213302D 32 35 0 0 1 0 999 V2000 4.9961 -2.5681 0.0000 C 0 0 4.5583 -3.0620 0.0000 C 0 0 4.8188 -3.8452 0.0000 C 0 0 5.2569 -3.3515 0.0000 C 0 0 5.4654 -3.9778 0.0000 C 0 0 4.2711 -4.4628 0.0000 N 0 0 4.5317 -5.2460 0.0000 C 0 0 5.1782 -5.3785 0.0000 O 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6268 -6.3127 0.0000 C 0 0 2.4923 -7.0829 0.0000 C 0 0 1.8769 -6.5334 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.6940 -7.2625 0.0000 C 0 0 3.9520 -8.0460 0.0000 C 0 0 4.7596 -8.2145 0.0000 C 0 0 5.3093 -7.5992 0.0000 C 0 0 5.0513 -6.8157 0.0000 C 0 0 5.4911 -6.3235 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 11 13 1 0 10 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 9 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 26 31 1 0 31 32 1 0 M END > 6567102 > 1 $$$$ SciTegic03261213302D 32 35 0 0 1 0 999 V2000 4.9961 -2.5681 0.0000 C 0 0 4.5583 -3.0620 0.0000 C 0 0 4.8188 -3.8452 0.0000 C 0 0 5.2569 -3.3515 0.0000 C 0 0 5.4654 -3.9778 0.0000 C 0 0 4.2711 -4.4628 0.0000 N 0 0 4.5317 -5.2460 0.0000 C 0 0 5.1782 -5.3785 0.0000 O 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6268 -6.3127 0.0000 C 0 0 2.4923 -7.0829 0.0000 C 0 0 1.8769 -6.5334 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0513 -6.8157 0.0000 C 0 0 5.3093 -7.5992 0.0000 C 0 0 4.7596 -8.2145 0.0000 C 0 0 4.9660 -8.8414 0.0000 F 0 0 3.9520 -8.0460 0.0000 C 0 0 3.6940 -7.2625 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 11 13 1 0 10 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 9 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 2 0 26 32 1 0 M END > 6567336 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 4.9962 -2.5681 0.0000 C 0 0 4.5584 -3.0620 0.0000 C 0 0 4.8189 -3.8452 0.0000 C 0 0 5.2570 -3.3515 0.0000 C 0 0 5.4654 -3.9778 0.0000 C 0 0 4.2711 -4.4628 0.0000 N 0 0 4.5318 -5.2460 0.0000 C 0 0 5.1783 -5.3786 0.0000 O 0 0 3.9841 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6268 -6.3127 0.0000 C 0 0 2.4923 -7.0830 0.0000 C 0 0 1.8769 -6.5335 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0256 -6.8878 0.0000 C 0 0 5.0287 -7.7128 0.0000 C 0 0 4.2451 -7.9707 0.0000 C 0 0 3.7576 -7.3051 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 11 13 1 0 10 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 9 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 26 30 1 0 M END > 6573606 > 1 $$$$ SciTegic03261213302D 33 37 0 0 1 0 999 V2000 5.5493 -6.0393 0.0000 C 0 0 5.3410 -5.4130 0.0000 C 0 0 5.8888 -4.7962 0.0000 C 0 0 5.6285 -4.0134 0.0000 C 0 0 4.8203 -3.8474 0.0000 C 0 0 4.2726 -4.4643 0.0000 C 0 0 4.5328 -5.2471 0.0000 C 0 0 3.9840 -5.8635 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 2.6269 -6.3126 0.0000 C 0 0 2.4923 -7.0828 0.0000 C 0 0 1.8768 -6.5333 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3549 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 3.8048 -7.1400 0.0000 O 0 0 5.0519 -6.8145 0.0000 N 0 0 5.3116 -7.5979 0.0000 C 0 0 6.1198 -7.7653 0.0000 C 0 0 6.4491 -8.5141 0.0000 O 0 0 7.2689 -8.4219 0.0000 C 0 0 7.4345 -7.6137 0.0000 C 0 0 6.7172 -7.2064 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 10 12 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 8 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 29 33 2 0 M END > 6591178 > 1 $$$$ SciTegic03261213302D 33 36 0 0 1 0 999 V2000 1.9794 -6.1770 0.0000 C 0 0 2.6256 -6.3115 0.0000 C 0 0 2.8319 -6.9384 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 3.9840 -5.8635 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 3.8048 -7.1400 0.0000 O 0 0 5.0519 -6.8145 0.0000 N 0 0 5.3116 -7.5979 0.0000 C 0 0 6.1198 -7.7653 0.0000 C 0 0 6.4491 -8.5141 0.0000 O 0 0 7.2689 -8.4219 0.0000 C 0 0 7.4346 -7.6137 0.0000 C 0 0 6.7172 -7.2064 0.0000 C 0 0 4.5328 -5.2471 0.0000 C 0 0 4.2747 -4.4636 0.0000 C 0 0 4.8241 -3.8482 0.0000 C 0 0 5.6318 -4.0163 0.0000 C 0 0 6.0713 -3.5240 0.0000 F 0 0 5.8900 -4.7999 0.0000 C 0 0 5.3406 -5.4152 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3549 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 10 14 2 0 5 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 15 21 1 0 4 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 25 33 1 0 28 33 1 0 M END > 6591266 > 1 $$$$ SciTegic03261213302D 33 37 0 0 1 0 999 V2000 6.0666 -3.5199 0.0000 C 0 0 5.6285 -4.0134 0.0000 C 0 0 5.8888 -4.7962 0.0000 C 0 0 5.3410 -5.4130 0.0000 C 0 0 4.5328 -5.2471 0.0000 C 0 0 4.2726 -4.4643 0.0000 C 0 0 4.8203 -3.8474 0.0000 C 0 0 3.9840 -5.8635 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 2.6269 -6.3126 0.0000 C 0 0 2.4923 -7.0828 0.0000 C 0 0 1.8768 -6.5333 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3549 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 3.8048 -7.1400 0.0000 O 0 0 5.0519 -6.8145 0.0000 N 0 0 5.3116 -7.5979 0.0000 C 0 0 6.1198 -7.7653 0.0000 C 0 0 6.4491 -8.5141 0.0000 O 0 0 7.2689 -8.4219 0.0000 C 0 0 7.4345 -7.6137 0.0000 C 0 0 6.7172 -7.2064 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 10 12 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 8 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 29 33 2 0 M END > 6591314 > 1 $$$$ SciTegic03261213302D 33 36 0 0 1 0 999 V2000 1.9795 -6.1771 0.0000 C 0 0 2.6256 -6.3116 0.0000 C 0 0 2.8319 -6.9385 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.8048 -7.1401 0.0000 O 0 0 5.0520 -6.8146 0.0000 N 0 0 5.3116 -7.5981 0.0000 C 0 0 6.1200 -7.7655 0.0000 C 0 0 6.4492 -8.5143 0.0000 O 0 0 7.2691 -8.4221 0.0000 C 0 0 7.4347 -7.6139 0.0000 C 0 0 6.7172 -7.2066 0.0000 C 0 0 4.5330 -5.2472 0.0000 C 0 0 4.2747 -4.4636 0.0000 C 0 0 4.8243 -3.8482 0.0000 C 0 0 5.6318 -4.0164 0.0000 C 0 0 6.0715 -3.5241 0.0000 C 0 0 5.8902 -4.7999 0.0000 C 0 0 5.3406 -5.4153 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 10 14 2 0 5 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 15 21 1 0 4 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 25 33 1 0 28 33 1 0 M END > 6591316 > 1 $$$$ SciTegic03261213302D 32 35 0 0 1 0 999 V2000 1.9794 -6.1770 0.0000 C 0 0 2.6256 -6.3115 0.0000 C 0 0 2.8319 -6.9384 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 3.9840 -5.8635 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 3.8048 -7.1400 0.0000 O 0 0 5.0519 -6.8145 0.0000 N 0 0 5.3116 -7.5979 0.0000 C 0 0 6.1198 -7.7653 0.0000 C 0 0 6.4491 -8.5141 0.0000 O 0 0 7.2689 -8.4219 0.0000 C 0 0 7.4346 -7.6137 0.0000 C 0 0 6.7172 -7.2064 0.0000 C 0 0 4.5328 -5.2471 0.0000 C 0 0 4.2747 -4.4636 0.0000 C 0 0 4.8241 -3.8482 0.0000 C 0 0 5.6318 -4.0163 0.0000 C 0 0 5.8900 -4.7999 0.0000 C 0 0 5.3406 -5.4152 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3549 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 10 14 2 0 5 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 4 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 24 32 1 0 27 32 1 0 M END > 6591352 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 6.2538 -4.6218 0.0000 C 0 0 5.6536 -4.8966 0.0000 C 0 0 4.9806 -4.4188 0.0000 N 0 0 5.0596 -3.5972 0.0000 C 0 0 4.5221 -3.2141 0.0000 O 0 0 5.8105 -3.2543 0.0000 C 0 0 5.8908 -2.4333 0.0000 C 0 0 6.6420 -2.0922 0.0000 C 0 0 6.7061 -1.4353 0.0000 C 0 0 7.3130 -2.5722 0.0000 C 0 0 7.2328 -3.3934 0.0000 C 0 0 7.7696 -3.7774 0.0000 C 0 0 6.4816 -3.7344 0.0000 C 0 0 4.2309 -4.7611 0.0000 C 0 0 4.0653 -5.5693 0.0000 N 0 0 3.2454 -5.6616 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5134 -4.3538 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 6 13 1 0 3 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 17 28 1 0 14 28 1 0 M END > 6593106 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 -1.3389 -7.5294 0.0000 C 0 0 -0.8990 -7.0374 0.0000 O 0 0 -0.0909 -7.2057 0.0000 C 0 0 0.4592 -6.5903 0.0000 C 0 0 1.2673 -6.7586 0.0000 N 0 0 1.8175 -6.1432 0.0000 C 0 0 1.6110 -5.5164 0.0000 O 0 0 2.6256 -6.3116 0.0000 C 0 0 3.1757 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3549 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.9840 -5.8635 0.0000 C 0 0 4.5345 -5.2491 0.0000 C 0 0 5.3419 -5.4187 0.0000 C 0 0 5.5987 -6.2027 0.0000 C 0 0 5.0481 -6.8171 0.0000 C 0 0 4.2409 -6.6475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 9 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 M END > 6605940 > 1 $$$$ SciTegic03261213302D 28 30 0 0 0 0 999 V2000 -1.3389 -7.5295 0.0000 C 0 0 -0.8990 -7.0375 0.0000 O 0 0 -0.0910 -7.2057 0.0000 C 0 0 0.4592 -6.5904 0.0000 C 0 0 1.2672 -6.7586 0.0000 N 0 0 1.8175 -6.1433 0.0000 C 0 0 1.6111 -5.5164 0.0000 O 0 0 2.6255 -6.3116 0.0000 C 0 0 3.1757 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9839 -5.8635 0.0000 C 0 0 4.2409 -6.6476 0.0000 C 0 0 5.0482 -6.8172 0.0000 C 0 0 5.5987 -6.2027 0.0000 C 0 0 5.3418 -5.4187 0.0000 C 0 0 4.5345 -5.2492 0.0000 C 0 0 4.3290 -4.6220 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 9 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 27 28 1 0 M END > 6605942 > 1 $$$$ SciTegic03261213302D 28 30 0 0 0 0 999 V2000 -1.3389 -7.5295 0.0000 C 0 0 -0.8990 -7.0375 0.0000 O 0 0 -0.0910 -7.2057 0.0000 C 0 0 0.4592 -6.5904 0.0000 C 0 0 1.2672 -6.7586 0.0000 N 0 0 1.8175 -6.1433 0.0000 C 0 0 1.6111 -5.5164 0.0000 O 0 0 2.6255 -6.3116 0.0000 C 0 0 3.1757 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9839 -5.8635 0.0000 C 0 0 4.5345 -5.2492 0.0000 C 0 0 5.3418 -5.4187 0.0000 C 0 0 5.5987 -6.2027 0.0000 C 0 0 6.2446 -6.3383 0.0000 C 0 0 5.0482 -6.8172 0.0000 C 0 0 4.2409 -6.6476 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 9 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 22 28 1 0 M END > 6605944 > 1 $$$$ SciTegic03261213302D 29 31 0 0 0 0 999 V2000 -1.3389 -7.5295 0.0000 C 0 0 -0.8990 -7.0375 0.0000 O 0 0 -0.0910 -7.2058 0.0000 C 0 0 0.4592 -6.5904 0.0000 C 0 0 1.2672 -6.7587 0.0000 N 0 0 1.8175 -6.1433 0.0000 C 0 0 1.6111 -5.5165 0.0000 O 0 0 2.6255 -6.3116 0.0000 C 0 0 3.1757 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 4.2409 -6.6476 0.0000 C 0 0 5.0482 -6.8172 0.0000 C 0 0 5.5988 -6.2028 0.0000 C 0 0 5.3419 -5.4187 0.0000 C 0 0 5.7822 -4.9272 0.0000 C 0 0 4.5345 -5.2492 0.0000 C 0 0 4.3291 -4.6220 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 9 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 22 28 1 0 28 29 1 0 M END > 6605946 > 1 $$$$ SciTegic03261213302D 29 31 0 0 0 0 999 V2000 -1.3389 -7.5295 0.0000 C 0 0 -0.8990 -7.0375 0.0000 O 0 0 -0.0910 -7.2058 0.0000 C 0 0 0.4592 -6.5904 0.0000 C 0 0 1.2672 -6.7587 0.0000 N 0 0 1.8175 -6.1433 0.0000 C 0 0 1.6111 -5.5165 0.0000 O 0 0 2.6255 -6.3116 0.0000 C 0 0 3.1757 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 4.5345 -5.2492 0.0000 C 0 0 5.3419 -5.4187 0.0000 C 0 0 5.5988 -6.2028 0.0000 C 0 0 6.2446 -6.3383 0.0000 C 0 0 5.0482 -6.8172 0.0000 C 0 0 5.2538 -7.4443 0.0000 F 0 0 4.2409 -6.6476 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 9 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 2 0 22 29 1 0 M END > 6605954 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 1.1630 -9.5229 0.0000 Br 0 0 1.5629 -8.9979 0.0000 C 0 0 2.3813 -9.1027 0.0000 C 0 0 2.8811 -8.4463 0.0000 C 0 0 2.5627 -7.6853 0.0000 C 0 0 1.7444 -7.5805 0.0000 C 0 0 1.2445 -8.2368 0.0000 C 0 0 3.0629 -7.0286 0.0000 S 0 0 3.7175 -7.1126 0.0000 O 0 0 3.3175 -7.6375 0.0000 O 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 6630316 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 1.3171 -10.2635 0.0000 C 0 0 1.0628 -9.6546 0.0000 C 0 0 0.4082 -9.5705 0.0000 C 0 0 0.6627 -10.1794 0.0000 C 0 0 1.5629 -8.9979 0.0000 C 0 0 2.3813 -9.1027 0.0000 C 0 0 2.8811 -8.4464 0.0000 C 0 0 2.5627 -7.6853 0.0000 C 0 0 1.7444 -7.5805 0.0000 C 0 0 1.2445 -8.2368 0.0000 C 0 0 3.0629 -7.0286 0.0000 S 0 0 3.7175 -7.1126 0.0000 O 0 0 3.3175 -7.6375 0.0000 O 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 8 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 M END > 6630320 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 1.4897 -6.9717 0.0000 Cl 0 0 1.7444 -7.5805 0.0000 C 0 0 1.2445 -8.2368 0.0000 C 0 0 1.5629 -8.9979 0.0000 C 0 0 2.3813 -9.1027 0.0000 C 0 0 2.8811 -8.4463 0.0000 C 0 0 2.5627 -7.6853 0.0000 C 0 0 3.0629 -7.0286 0.0000 S 0 0 3.7175 -7.1126 0.0000 O 0 0 3.3175 -7.6375 0.0000 O 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 6630322 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 2.6360 -9.7115 0.0000 F 0 0 2.3813 -9.1027 0.0000 C 0 0 2.8811 -8.4464 0.0000 C 0 0 2.5627 -7.6853 0.0000 C 0 0 1.7444 -7.5805 0.0000 C 0 0 1.2445 -8.2368 0.0000 C 0 0 1.5629 -8.9979 0.0000 C 0 0 1.1630 -9.5229 0.0000 Cl 0 0 3.0629 -7.0286 0.0000 S 0 0 3.7175 -7.1126 0.0000 O 0 0 3.3175 -7.6375 0.0000 O 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 4 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 6630324 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 5.0933 -10.0247 0.0000 F 0 0 4.8389 -9.4157 0.0000 C 0 0 5.3392 -8.7597 0.0000 C 0 0 5.0212 -7.9985 0.0000 C 0 0 4.2030 -7.8931 0.0000 C 0 0 3.8833 -7.1321 0.0000 N 0 0 3.0645 -7.0279 0.0000 C 0 0 2.6651 -7.5533 0.0000 O 0 0 2.7447 -6.2669 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.7027 -8.5492 0.0000 C 0 0 4.0206 -9.3104 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 12 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 5 24 1 0 24 25 2 0 2 25 1 0 M END > 6630338 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 5.0933 -10.0247 0.0000 Cl 0 0 4.8389 -9.4157 0.0000 C 0 0 5.3392 -8.7597 0.0000 C 0 0 5.0212 -7.9985 0.0000 C 0 0 4.2030 -7.8931 0.0000 C 0 0 3.8833 -7.1321 0.0000 N 0 0 3.0645 -7.0279 0.0000 C 0 0 2.6651 -7.5533 0.0000 O 0 0 2.7447 -6.2669 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.7027 -8.5492 0.0000 C 0 0 4.0206 -9.3104 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 12 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 5 24 1 0 24 25 2 0 2 25 1 0 M END > 6630340 > 1 $$$$ SciTegic03261213302D 23 26 0 0 0 0 999 V2000 2.6651 -7.5532 0.0000 O 0 0 3.0644 -7.0278 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9265 -6.1616 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9271 -4.8496 0.0000 C 0 0 3.2451 -5.6109 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.8833 -7.1320 0.0000 C 0 0 4.2039 -7.8921 0.0000 C 0 0 5.0225 -7.9946 0.0000 C 0 0 5.5205 -7.3369 0.0000 C 0 0 5.1999 -6.5767 0.0000 C 0 0 4.3813 -6.4743 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 M END > 6630348 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 6.1754 -7.4189 0.0000 F 0 0 5.5205 -7.3370 0.0000 C 0 0 5.0224 -7.9947 0.0000 C 0 0 4.2039 -7.8922 0.0000 C 0 0 3.8832 -7.1320 0.0000 C 0 0 4.3814 -6.4743 0.0000 C 0 0 5.2000 -6.5768 0.0000 C 0 0 3.0644 -7.0279 0.0000 C 0 0 2.6651 -7.5533 0.0000 O 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9265 -6.1616 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8496 0.0000 C 0 0 3.2451 -5.6109 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 6630350 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 4.9425 -9.2813 0.0000 C 0 0 5.3416 -8.7558 0.0000 O 0 0 5.0225 -7.9946 0.0000 C 0 0 4.2039 -7.8921 0.0000 C 0 0 3.8833 -7.1320 0.0000 C 0 0 4.3813 -6.4743 0.0000 C 0 0 5.1999 -6.5767 0.0000 C 0 0 5.6968 -5.9177 0.0000 O 0 0 5.4396 -5.3100 0.0000 C 0 0 5.5205 -7.3369 0.0000 C 0 0 6.3393 -7.4412 0.0000 O 0 0 6.5948 -8.0496 0.0000 C 0 0 3.0644 -7.0278 0.0000 C 0 0 2.6651 -7.5532 0.0000 O 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9265 -6.1616 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9271 -4.8496 0.0000 C 0 0 3.2451 -5.6109 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 3 10 1 0 10 11 1 0 11 12 1 0 5 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 15 20 1 0 18 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 M END > 6630354 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 6.3519 -5.9986 0.0000 O 0 5 5.6969 -5.9177 0.0000 N 0 3 5.4396 -5.3100 0.0000 O 0 0 5.2000 -6.5768 0.0000 C 0 0 5.5205 -7.3370 0.0000 C 0 0 5.0224 -7.9947 0.0000 C 0 0 4.2039 -7.8922 0.0000 C 0 0 3.8832 -7.1320 0.0000 C 0 0 4.3814 -6.4743 0.0000 C 0 0 3.0644 -7.0279 0.0000 C 0 0 2.6651 -7.5533 0.0000 O 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9265 -6.1616 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8496 0.0000 C 0 0 3.2451 -5.6109 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M CHG 2 1 -1 2 1 M END > 6630356 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 7.3140 -8.2842 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7575 0.0000 C 0 0 5.0218 -7.9974 0.0000 C 0 0 4.2030 -7.8932 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2827 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 6.3386 -7.4421 0.0000 C 0 0 6.7370 -6.9159 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 5 25 1 0 25 26 2 0 2 26 1 0 26 27 1 0 M END > 6630364 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 5.1029 -10.0244 0.0000 C 0 0 4.8455 -9.4166 0.0000 O 0 0 5.3425 -8.7574 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.3385 -7.4421 0.0000 C 0 0 6.7369 -6.9159 0.0000 Cl 0 0 5.5199 -7.3396 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 3 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 M END > 6630366 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 5.1003 -10.0239 0.0000 F 0 0 4.8441 -9.4155 0.0000 C 0 0 4.1893 -9.3334 0.0000 F 0 0 4.4455 -9.9415 0.0000 F 0 0 5.3425 -8.7574 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.3385 -7.4421 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 15 20 1 0 18 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 M END > 6630368 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 6.0837 -10.1469 0.0000 F 0 0 6.4818 -9.6205 0.0000 C 0 0 7.1367 -9.7022 0.0000 F 0 0 6.7385 -10.2285 0.0000 F 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7574 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 6.3385 -7.4421 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 7.3140 -8.2842 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 7 27 2 0 27 28 1 0 28 29 2 0 5 29 1 0 29 30 1 0 M END > 6630372 > 1 $$$$ SciTegic03261213302D 31 35 0 0 0 0 999 V2000 4.2826 -6.6067 0.0000 O 0 0 3.8833 -7.1321 0.0000 C 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 5.0218 -7.9973 0.0000 C 0 0 5.3425 -8.7574 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.3385 -7.4421 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 3.7035 -8.5503 0.0000 C 0 0 4.0217 -9.3115 0.0000 C 0 0 3.5217 -9.9676 0.0000 C 0 0 2.7034 -9.8627 0.0000 C 0 0 2.3852 -9.1016 0.0000 C 0 0 2.8852 -8.4454 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 2 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 20 25 1 0 19 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 26 31 1 0 M END > 6630374 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 4.2824 -6.6065 0.0000 O 0 0 3.8831 -7.1318 0.0000 C 0 0 3.0643 -7.0278 0.0000 C 0 0 2.7447 -6.2667 0.0000 N 0 0 1.9265 -6.1615 0.0000 C 0 0 1.6086 -5.4002 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9270 -4.8496 0.0000 C 0 0 3.2449 -5.6108 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8898 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 4.2028 -7.8928 0.0000 N 0 0 5.0216 -7.9970 0.0000 C 0 0 5.3413 -8.7580 0.0000 C 0 0 6.1393 -8.9371 0.0000 C 0 0 6.2065 -9.7594 0.0000 C 0 0 5.4453 -10.0773 0.0000 C 0 0 4.9076 -9.4515 0.0000 S 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 2 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 21 25 1 0 M END > 6630382 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 6.7369 -6.9159 0.0000 F 0 0 6.3385 -7.4421 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7574 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 6 26 2 0 2 26 1 0 M END > 6630384 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 7.3140 -8.2842 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7574 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 6.3385 -7.4421 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 6630390 > 1 $$$$ SciTegic03261213302D 28 32 0 0 0 0 999 V2000 4.2810 -6.6050 0.0000 O 0 0 3.8819 -7.1302 0.0000 C 0 0 3.0634 -7.0261 0.0000 C 0 0 2.7438 -6.2654 0.0000 N 0 0 1.9261 -6.1602 0.0000 C 0 0 1.6082 -5.3993 0.0000 C 0 0 2.1071 -4.7461 0.0000 C 0 0 2.9262 -4.8489 0.0000 C 0 0 3.2439 -5.6098 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 4.2014 -7.8909 0.0000 N 0 0 5.0198 -7.9950 0.0000 C 0 0 5.3350 -8.7546 0.0000 C 0 0 6.1630 -8.8665 0.0000 C 0 0 6.6585 -8.2047 0.0000 C 0 0 7.4765 -8.1361 0.0000 C 0 0 7.6631 -7.3314 0.0000 C 0 0 6.9689 -6.9144 0.0000 C 0 0 6.3432 -7.4458 0.0000 C 0 0 5.5245 -7.3301 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 2 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 23 27 1 0 27 28 2 0 20 28 1 0 M END > 6630392 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -1.6533 -3.7907 0.0000 F 0 0 -1.0830 -4.1229 0.0000 C 0 0 -1.0855 -4.7829 0.0000 F 0 0 -1.6558 -4.4506 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0545 0.4333 0.0000 S 0 0 3.7090 0.5188 0.0000 O 0 0 3.4559 -0.0906 0.0000 O 0 0 2.5529 1.0890 0.0000 C 0 0 2.8696 1.8507 0.0000 C 0 0 2.3683 2.5059 0.0000 C 0 0 1.5501 2.3992 0.0000 C 0 0 1.1491 2.9234 0.0000 Cl 0 0 1.2334 1.6375 0.0000 C 0 0 1.7348 0.9823 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 23 29 1 0 M END > 6630408 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -1.6533 -3.7907 0.0000 F 0 0 -1.0830 -4.1229 0.0000 C 0 0 -1.0855 -4.7829 0.0000 F 0 0 -1.6558 -4.4506 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0545 0.4333 0.0000 S 0 0 3.7090 0.5188 0.0000 O 0 0 3.4559 -0.0906 0.0000 O 0 0 2.5529 1.0890 0.0000 C 0 0 2.8696 1.8507 0.0000 C 0 0 2.3683 2.5059 0.0000 C 0 0 1.5501 2.3992 0.0000 C 0 0 1.2334 1.6375 0.0000 C 0 0 1.7348 0.9823 0.0000 C 0 0 1.4814 0.3729 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 28 29 1 0 M END > 6630422 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 5.4396 -5.3100 0.0000 C 0 0 5.6968 -5.9177 0.0000 O 0 0 5.1999 -6.5767 0.0000 C 0 0 5.5205 -7.3369 0.0000 C 0 0 5.0225 -7.9946 0.0000 C 0 0 4.2039 -7.8921 0.0000 C 0 0 3.8833 -7.1320 0.0000 C 0 0 4.3813 -6.4743 0.0000 C 0 0 3.0644 -7.0278 0.0000 C 0 0 2.6651 -7.5532 0.0000 O 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9265 -6.1616 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9271 -4.8496 0.0000 C 0 0 3.2451 -5.6109 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0847 -2.4817 0.0000 C 0 0 -1.0894 -1.8217 0.0000 F 0 0 -1.6540 -2.8155 0.0000 F 0 0 -1.6585 -2.1557 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 22 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 M END > 6630444 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -1.6532 -3.7907 0.0000 F 0 0 -1.0829 -4.1228 0.0000 C 0 0 -1.0855 -4.7828 0.0000 F 0 0 -1.6557 -4.4506 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.2399 -0.9839 0.0000 C 0 0 2.9236 -1.7459 0.0000 C 0 0 3.0560 0.4326 0.0000 C 0 0 2.6555 0.9571 0.0000 O 0 0 3.8747 0.5386 0.0000 C 0 0 4.1936 1.2994 0.0000 C 0 0 5.0119 1.4038 0.0000 C 0 0 5.5114 0.7472 0.0000 C 0 0 5.1925 -0.0137 0.0000 C 0 0 4.3742 -0.1179 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 22 27 1 0 M END > 6630448 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -1.6533 -3.7907 0.0000 F 0 0 -1.0830 -4.1228 0.0000 C 0 0 -1.0855 -4.7828 0.0000 F 0 0 -1.6558 -4.4506 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0561 0.4327 0.0000 C 0 0 2.6556 0.9572 0.0000 O 0 0 3.8746 0.5387 0.0000 C 0 0 4.1927 1.3004 0.0000 C 0 0 5.0107 1.4077 0.0000 C 0 0 5.3269 2.1696 0.0000 C 0 0 4.8251 2.8245 0.0000 C 0 0 4.0072 2.7173 0.0000 C 0 0 3.6909 1.9554 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 M END > 6630450 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 5.5984 -6.0507 0.0000 C 0 0 5.2000 -6.5768 0.0000 C 0 0 5.5206 -7.3370 0.0000 C 0 0 5.0225 -7.9948 0.0000 C 0 0 4.2040 -7.8923 0.0000 C 0 0 3.8832 -7.1321 0.0000 C 0 0 4.3814 -6.4744 0.0000 C 0 0 3.0645 -7.0279 0.0000 C 0 0 2.6651 -7.5533 0.0000 O 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 C 0 0 -1.0896 -1.8217 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 21 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 M END > 6630452 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 3.6314 -9.8383 0.0000 C 0 0 4.0287 -9.3113 0.0000 C 0 0 3.7069 -8.5513 0.0000 O 0 0 4.2039 -7.8922 0.0000 C 0 0 5.0224 -7.9947 0.0000 C 0 0 5.5205 -7.3370 0.0000 C 0 0 5.2000 -6.5768 0.0000 C 0 0 4.3814 -6.4743 0.0000 C 0 0 3.8832 -7.1320 0.0000 C 0 0 3.0644 -7.0279 0.0000 C 0 0 2.6651 -7.5533 0.0000 O 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9265 -6.1616 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8496 0.0000 C 0 0 3.2451 -5.6109 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 C 0 0 -1.0896 -1.8217 0.0000 F 0 0 -1.6540 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 23 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 M END > 6630460 > 1 $$$$ SciTegic03261213302D 31 36 0 0 0 0 999 V2000 -1.6525 -3.7915 0.0000 F 0 0 -1.0818 -4.1231 0.0000 C 0 0 -1.0840 -4.7831 0.0000 F 0 0 -1.6544 -4.4515 0.0000 F 0 0 -0.3656 -3.7129 0.0000 C 0 0 -0.3683 -2.8907 0.0000 C 0 0 0.3522 -2.4671 0.0000 C 0 0 1.0656 -2.8860 0.0000 C 0 0 1.0683 -3.7082 0.0000 C 0 0 0.3577 -4.1317 0.0000 C 0 0 1.8512 -3.9563 0.0000 N 0 0 2.3303 -3.3030 0.0000 N 0 0 1.8434 -2.6442 0.0000 N 0 0 2.1006 -1.8600 0.0000 C 0 0 1.5504 -1.2454 0.0000 C 0 0 1.8076 -0.4615 0.0000 C 0 0 2.6150 -0.2922 0.0000 N 0 0 3.1652 -0.9068 0.0000 C 0 0 2.9081 -1.6907 0.0000 C 0 0 2.8734 0.4918 0.0000 C 0 0 3.5196 0.6261 0.0000 O 0 0 2.3255 1.1051 0.0000 C 0 0 1.9017 0.3965 0.0000 C 0 0 1.9965 1.0942 0.0000 C 0 0 2.8000 1.3681 0.0000 C 0 0 3.2667 2.1638 0.0000 C 0 0 2.7518 2.7405 0.0000 C 0 0 1.8705 2.4400 0.0000 C 0 0 1.4378 1.7573 0.0000 C 0 0 1.7798 1.7726 0.0000 C 0 0 3.2068 1.4055 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 24 29 1 0 28 30 1 0 22 30 1 0 26 31 1 0 22 31 1 0 M END > 6630462 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 4.2827 -6.6067 0.0000 O 0 0 3.8833 -7.1321 0.0000 C 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2031 -7.8932 0.0000 N 0 0 5.0212 -7.9985 0.0000 C 0 0 5.3393 -8.7597 0.0000 C 0 0 4.8389 -9.4157 0.0000 O 0 0 4.0206 -9.3104 0.0000 C 0 0 3.7027 -8.5492 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 2 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 19 24 1 0 M END > 6630466 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 4.9441 -9.2836 0.0000 C 0 0 5.3425 -8.7574 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.3385 -7.4421 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 6630468 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 7.3140 -8.2843 0.0000 C 0 0 6.6592 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7575 0.0000 C 0 0 4.9441 -9.2836 0.0000 C 0 0 5.0218 -7.9974 0.0000 C 0 0 4.2031 -7.8932 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2827 -6.6067 0.0000 O 0 0 3.0645 -7.0280 0.0000 C 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5200 -7.3396 0.0000 C 0 0 5.2635 -6.7315 0.0000 C 0 0 6.3386 -7.4421 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 6 26 1 0 26 27 1 0 26 28 2 0 2 28 1 0 M END > 6630470 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 7.8761 -7.7763 0.0000 C 0 0 7.4784 -8.3030 0.0000 O 0 0 6.6591 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7574 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 6.3385 -7.4421 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 6 26 1 0 26 27 2 0 3 27 1 0 M END > 6630476 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 4.1904 -9.3358 0.0000 O 0 5 4.8455 -9.4166 0.0000 N 0 3 5.1029 -10.0244 0.0000 O 0 0 5.3425 -8.7574 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.3385 -7.4421 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 M CHG 2 1 -1 2 1 M END > 6630480 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 7.7358 -8.9108 0.0000 O 0 5 7.4784 -8.3030 0.0000 N 0 3 7.8761 -7.7763 0.0000 O 0 0 6.6591 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7574 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 6.3385 -7.4421 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 7 27 1 0 27 28 2 0 4 28 1 0 M CHG 2 1 -1 2 1 M END > 6630482 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 4.9441 -9.2836 0.0000 C 0 0 5.3425 -8.7575 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.3386 -7.4421 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 5.0218 -7.9974 0.0000 C 0 0 4.2030 -7.8932 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2827 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 6.8355 -6.7830 0.0000 N 0 3 6.5782 -6.1752 0.0000 O 0 0 7.4905 -6.8638 0.0000 O 0 5 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 5 27 1 0 27 28 2 0 27 29 1 0 M CHG 2 27 1 29 -1 M END > 6630484 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 4.9441 -9.2836 0.0000 Cl 0 0 5.3425 -8.7574 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.3385 -7.4421 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 6630486 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 4.9441 -9.2836 0.0000 Br 0 0 5.3425 -8.7574 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.3385 -7.4421 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 6630488 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -1.6533 -3.7907 0.0000 F 0 0 -1.0830 -4.1229 0.0000 C 0 0 -1.0855 -4.7828 0.0000 F 0 0 -1.6558 -4.4506 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1981 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0561 0.4327 0.0000 C 0 0 2.6556 0.9572 0.0000 O 0 0 3.8747 0.5387 0.0000 N 0 0 4.1927 1.3004 0.0000 C 0 0 5.0113 1.4065 0.0000 C 0 0 5.3302 2.1673 0.0000 C 0 0 6.1486 2.2717 0.0000 C 0 0 6.6481 1.6151 0.0000 C 0 0 6.3292 0.8542 0.0000 C 0 0 5.5108 0.7499 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 M END > 6630496 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -1.6533 -3.7907 0.0000 F 0 0 -1.0830 -4.1228 0.0000 C 0 0 -1.0855 -4.7828 0.0000 F 0 0 -1.6558 -4.4506 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0561 0.4327 0.0000 C 0 0 2.6556 0.9572 0.0000 O 0 0 3.8746 0.5387 0.0000 N 0 0 4.1927 1.3004 0.0000 C 0 0 5.0107 1.4077 0.0000 C 0 0 5.3269 2.1696 0.0000 C 0 0 4.8251 2.8245 0.0000 C 0 0 4.0072 2.7173 0.0000 C 0 0 3.6058 3.2413 0.0000 Cl 0 0 3.6909 1.9554 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 27 29 2 0 23 29 1 0 M END > 6630502 > 1 $$$$ SciTegic03261213302D 32 37 0 0 0 0 999 V2000 -1.6525 -3.7916 0.0000 F 0 0 -1.0819 -4.1232 0.0000 C 0 0 -1.0839 -4.7832 0.0000 F 0 0 -1.6544 -4.4515 0.0000 F 0 0 -0.3657 -3.7129 0.0000 C 0 0 -0.3683 -2.8907 0.0000 C 0 0 0.3522 -2.4672 0.0000 C 0 0 1.0656 -2.8860 0.0000 C 0 0 1.0683 -3.7082 0.0000 C 0 0 0.3577 -4.1317 0.0000 C 0 0 1.8512 -3.9563 0.0000 N 0 0 2.3305 -3.3030 0.0000 N 0 0 1.8434 -2.6442 0.0000 N 0 0 2.1007 -1.8600 0.0000 C 0 0 1.5504 -1.2453 0.0000 C 0 0 1.8075 -0.4614 0.0000 C 0 0 2.6150 -0.2922 0.0000 N 0 0 3.1653 -0.9068 0.0000 C 0 0 2.9082 -1.6908 0.0000 C 0 0 2.8739 0.4916 0.0000 C 0 0 2.4346 0.9841 0.0000 O 0 0 3.6820 0.6599 0.0000 N 0 0 3.9407 1.4405 0.0000 C 0 0 4.6115 0.9590 0.0000 C 0 0 4.2469 1.5615 0.0000 C 0 0 3.4006 1.4931 0.0000 C 0 0 2.6561 2.0374 0.0000 C 0 0 2.8989 2.7713 0.0000 C 0 0 3.8271 2.8463 0.0000 C 0 0 4.4957 2.3920 0.0000 C 0 0 4.1759 2.2700 0.0000 C 0 0 3.0125 1.3655 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 25 30 1 0 29 31 1 0 23 31 1 0 27 32 1 0 23 32 1 0 M END > 6630508 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -1.6533 -3.7907 0.0000 F 0 0 -1.0830 -4.1228 0.0000 C 0 0 -1.0855 -4.7828 0.0000 F 0 0 -1.6558 -4.4506 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.0560 0.4327 0.0000 C 0 0 3.8746 0.5386 0.0000 C 0 0 4.2751 0.0141 0.0000 O 0 0 4.1927 1.3004 0.0000 N 0 0 5.0112 1.4065 0.0000 C 0 0 5.3292 2.1682 0.0000 C 0 0 6.1473 2.2754 0.0000 C 0 0 6.4635 3.0372 0.0000 C 0 0 5.9617 3.6921 0.0000 C 0 0 5.1437 3.5851 0.0000 C 0 0 4.8274 2.8231 0.0000 C 0 0 3.2399 -0.9839 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 17 29 1 0 29 30 1 0 14 30 1 0 M END > 6630514 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 6.7369 -6.9159 0.0000 C 0 0 6.3385 -7.4421 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7574 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 C 0 0 -1.0896 -1.8217 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 5.5199 -7.3396 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 22 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 6 30 2 0 2 30 1 0 M END > 6630516 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 7.8761 -7.7763 0.0000 C 0 0 7.4784 -8.3030 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7574 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 C 0 0 -1.0896 -1.8217 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 5.5199 -7.3396 0.0000 C 0 0 6.3385 -7.4421 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 22 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 6 30 1 0 30 31 2 0 3 31 1 0 M END > 6630518 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 6.7370 -6.9159 0.0000 C 0 0 6.3386 -7.4421 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7575 0.0000 C 0 0 4.9441 -9.2836 0.0000 C 0 0 5.0218 -7.9974 0.0000 C 0 0 4.2031 -7.8932 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2827 -6.6067 0.0000 O 0 0 3.0645 -7.0280 0.0000 C 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 C 0 0 -1.0896 -1.8216 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 5.5200 -7.3396 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 23 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 7 31 2 0 2 31 1 0 M END > 6630520 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 7.3140 -8.2843 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7575 0.0000 C 0 0 5.0218 -7.9974 0.0000 C 0 0 4.2031 -7.8932 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2827 -6.6067 0.0000 O 0 0 3.0645 -7.0280 0.0000 C 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 C 0 0 -1.0896 -1.8216 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 5.5200 -7.3396 0.0000 C 0 0 6.3386 -7.4421 0.0000 C 0 0 6.7370 -6.9159 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 21 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 5 29 1 0 29 30 2 0 2 30 1 0 30 31 1 0 M END > 6630522 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 6.7370 -6.9159 0.0000 C 0 0 6.3386 -7.4421 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 6.4176 -9.4681 0.0000 C 0 0 5.3425 -8.7575 0.0000 C 0 0 5.0218 -7.9974 0.0000 C 0 0 4.2031 -7.8932 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2827 -6.6067 0.0000 O 0 0 3.0645 -7.0280 0.0000 C 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 C 0 0 -1.0896 -1.8216 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 5.5200 -7.3396 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 23 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 7 31 2 0 2 31 1 0 M END > 6630524 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 5.2635 -6.7315 0.0000 C 0 0 5.5200 -7.3396 0.0000 C 0 0 6.3386 -7.4421 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7575 0.0000 C 0 0 4.9441 -9.2836 0.0000 C 0 0 5.0218 -7.9974 0.0000 C 0 0 4.2031 -7.8932 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2827 -6.6067 0.0000 O 0 0 3.0645 -7.0280 0.0000 C 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 C 0 0 -1.0896 -1.8216 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 24 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 M END > 6630526 > 1 $$$$ SciTegic03261213302D 32 35 0 0 0 0 999 V2000 5.6000 -6.0528 0.0000 C 0 0 5.2008 -6.5784 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 6.3385 -7.4421 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7574 0.0000 C 0 0 4.9441 -9.2836 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 C 0 0 -1.0896 -1.8217 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 3 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 25 29 1 0 29 30 1 0 29 31 1 0 29 32 1 0 M END > 6630528 > 1 $$$$ SciTegic03261213302D 32 35 0 0 1 0 999 V2000 2.6651 -7.5534 0.0000 C 0 0 3.0645 -7.0280 0.0000 C 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 C 0 0 -1.0896 -1.8216 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2827 -6.6067 0.0000 O 0 0 4.2031 -7.8932 0.0000 N 0 0 5.0218 -7.9974 0.0000 C 0 0 5.3425 -8.7575 0.0000 C 0 0 4.9441 -9.2836 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 6.6592 -8.2022 0.0000 C 0 0 6.3386 -7.4421 0.0000 C 0 0 5.5200 -7.3396 0.0000 C 0 0 5.2635 -6.7315 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 14 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 2 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 25 31 1 0 31 32 1 0 M END > 6630532 > 1 $$$$ SciTegic03261213302D 32 35 0 0 0 0 999 V2000 7.3140 -8.2843 0.0000 C 0 0 6.6592 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7575 0.0000 C 0 0 4.9441 -9.2836 0.0000 C 0 0 5.0218 -7.9974 0.0000 C 0 0 4.2031 -7.8932 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2827 -6.6067 0.0000 O 0 0 3.0645 -7.0280 0.0000 C 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 C 0 0 -1.0896 -1.8216 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 5.5200 -7.3396 0.0000 C 0 0 5.2635 -6.7315 0.0000 C 0 0 6.3386 -7.4421 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 22 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 6 30 1 0 30 31 1 0 30 32 2 0 2 32 1 0 M END > 6630534 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 -1.6520 -3.7905 0.0000 F 0 0 -1.0820 -4.1224 0.0000 C 0 0 -1.0845 -4.7821 0.0000 F 0 0 -1.6544 -4.4500 0.0000 F 0 0 -0.3658 -3.7129 0.0000 C 0 0 -0.3678 -2.8911 0.0000 C 0 0 0.3528 -2.4685 0.0000 C 0 0 1.0655 -2.8876 0.0000 C 0 0 1.0675 -3.7094 0.0000 C 0 0 0.3569 -4.1321 0.0000 C 0 0 1.8498 -3.9581 0.0000 N 0 0 2.3293 -3.3054 0.0000 N 0 0 1.8466 -2.6351 0.0000 N 0 0 2.1037 -1.8512 0.0000 C 0 0 1.6035 -1.1992 0.0000 C 0 0 1.9196 -0.4376 0.0000 C 0 0 2.7372 -0.3305 0.0000 N 0 0 3.0550 0.4308 0.0000 C 0 0 3.8732 0.5367 0.0000 C 0 0 4.2735 0.0125 0.0000 O 0 0 4.1911 1.2981 0.0000 N 0 0 5.0092 1.4041 0.0000 C 0 0 5.3270 2.1655 0.0000 C 0 0 5.9812 2.2503 0.0000 C 0 0 3.2387 -0.9850 0.0000 C 0 0 2.9227 -1.7466 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 17 25 1 0 25 26 1 0 14 26 1 0 M END > 6630540 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 7.8761 -7.7763 0.0000 C 0 0 7.4784 -8.3030 0.0000 O 0 0 6.6591 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7574 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 C 0 0 -1.0896 -1.8217 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 5.5199 -7.3396 0.0000 C 0 0 6.3385 -7.4421 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 22 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 6 30 1 0 30 31 2 0 3 31 1 0 M END > 6630542 > 1 $$$$ SciTegic03261213302D 32 35 0 0 0 0 999 V2000 4.7700 -10.7037 0.0000 C 0 0 5.1674 -10.1767 0.0000 C 0 0 4.8455 -9.4166 0.0000 O 0 0 5.3425 -8.7574 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.3385 -7.4421 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 C 0 0 -1.0896 -1.8217 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 25 29 1 0 29 30 1 0 29 31 1 0 29 32 1 0 M END > 6630544 > 1 $$$$ SciTegic03261213302D 32 35 0 0 0 0 999 V2000 7.7358 -8.9108 0.0000 C 0 0 7.4784 -8.3030 0.0000 C 0 0 7.8761 -7.7763 0.0000 O 0 0 6.6591 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7574 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 C 0 0 -1.0896 -1.8217 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 5.5199 -7.3396 0.0000 C 0 0 6.3385 -7.4421 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 23 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 7 31 1 0 31 32 2 0 4 32 1 0 M END > 6630546 > 1 $$$$ SciTegic03261213302D 32 35 0 0 0 0 999 V2000 7.4905 -6.8638 0.0000 O 0 5 6.8354 -6.7830 0.0000 N 0 3 6.5782 -6.1752 0.0000 O 0 0 6.3385 -7.4421 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7574 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 C 0 0 -1.0896 -1.8217 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 5.5199 -7.3396 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 24 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 8 32 2 0 4 32 1 0 M CHG 2 1 -1 2 1 M END > 6630552 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 7.3140 -8.2842 0.0000 F 0 0 6.6591 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7574 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 C 0 0 -1.0896 -1.8217 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 5.5199 -7.3396 0.0000 C 0 0 6.3385 -7.4421 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 21 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 5 29 1 0 29 30 2 0 2 30 1 0 M END > 6630556 > 1 $$$$ SciTegic03261213302D 32 36 0 0 0 0 999 V2000 -1.6528 -3.7916 0.0000 F 0 0 -1.0821 -4.1233 0.0000 C 0 0 -1.0842 -4.7833 0.0000 F 0 0 -1.6547 -4.4516 0.0000 F 0 0 -0.3657 -3.7130 0.0000 C 0 0 -0.3685 -2.8906 0.0000 C 0 0 0.3522 -2.4671 0.0000 C 0 0 1.0656 -2.8859 0.0000 C 0 0 1.0683 -3.7082 0.0000 C 0 0 0.3576 -4.1318 0.0000 C 0 0 1.8513 -3.9564 0.0000 N 0 0 2.3305 -3.3030 0.0000 N 0 0 1.8435 -2.6442 0.0000 N 0 0 2.1008 -1.8598 0.0000 C 0 0 1.5505 -1.2452 0.0000 C 0 0 1.8077 -0.4612 0.0000 C 0 0 2.6152 -0.2919 0.0000 N 0 0 2.8741 0.4920 0.0000 C 0 0 3.6823 0.6602 0.0000 C 0 0 4.1218 0.1676 0.0000 O 0 0 3.9413 1.4440 0.0000 N 0 0 3.3863 2.0641 0.0000 C 0 0 3.6476 2.8450 0.0000 C 0 0 4.4641 3.0060 0.0000 C 0 0 5.0096 2.3892 0.0000 C 0 0 5.8164 2.5535 0.0000 C 0 0 6.3620 1.9366 0.0000 C 0 0 6.1007 1.1557 0.0000 C 0 0 5.2937 0.9915 0.0000 C 0 0 4.7482 1.6083 0.0000 C 0 0 3.1656 -0.9067 0.0000 C 0 0 2.9084 -1.6906 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 21 30 1 0 25 30 1 0 17 31 1 0 31 32 1 0 14 32 1 0 M END > 6630564 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 7.3140 -8.2842 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7574 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 C 0 0 -1.0896 -1.8217 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 5.5199 -7.3396 0.0000 C 0 0 6.3385 -7.4421 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 21 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 5 29 1 0 29 30 2 0 2 30 1 0 M END > 6630582 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 5.1029 -10.0244 0.0000 C 0 0 4.8455 -9.4166 0.0000 C 0 0 5.3425 -8.7574 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.3385 -7.4421 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 C 0 0 -1.0896 -1.8217 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 24 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 M END > 6630584 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 7.3140 -8.2843 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.3386 -7.4421 0.0000 C 0 0 5.5200 -7.3396 0.0000 C 0 0 5.0218 -7.9974 0.0000 C 0 0 4.2031 -7.8932 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2827 -6.6067 0.0000 O 0 0 3.0645 -7.0280 0.0000 C 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 C 0 0 -1.0896 -1.8216 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 5.3425 -8.7575 0.0000 C 0 0 4.9441 -9.2836 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 21 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 5 29 1 0 29 30 1 0 29 31 2 0 2 31 1 0 M END > 6630586 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -1.6533 -3.7907 0.0000 F 0 0 -1.0830 -4.1229 0.0000 C 0 0 -1.0855 -4.7829 0.0000 F 0 0 -1.6559 -4.4506 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8504 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.0561 0.4327 0.0000 C 0 0 3.8747 0.5387 0.0000 C 0 0 4.2752 0.0142 0.0000 O 0 0 4.1928 1.3005 0.0000 N 0 0 5.0113 1.4066 0.0000 C 0 0 5.3293 2.1683 0.0000 C 0 0 6.1270 2.3492 0.0000 C 0 0 6.1923 3.1717 0.0000 C 0 0 5.4304 3.4879 0.0000 C 0 0 4.8941 2.8609 0.0000 S 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 23 27 1 0 17 28 1 0 28 29 1 0 14 29 1 0 M END > 6630590 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 6.7369 -6.9159 0.0000 F 0 0 6.3385 -7.4421 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7574 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 C 0 0 -1.0896 -1.8217 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 5.5199 -7.3396 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 22 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 6 30 2 0 2 30 1 0 M END > 6630592 > 1 $$$$ SciTegic03261213302D 32 35 0 0 0 0 999 V2000 7.3161 -8.2935 0.0000 C 0 0 6.6616 -8.2082 0.0000 O 0 0 6.1598 -8.8636 0.0000 C 0 0 6.4777 -9.6248 0.0000 C 0 0 5.9773 -10.2808 0.0000 C 0 0 5.1592 -10.1756 0.0000 C 0 0 4.8411 -9.4143 0.0000 C 0 0 5.3415 -8.7583 0.0000 C 0 0 5.0217 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8832 -7.1320 0.0000 C 0 0 4.2826 -6.6066 0.0000 O 0 0 3.0644 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6109 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 C 0 0 -1.0896 -1.8217 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 25 29 1 0 29 30 1 0 29 31 1 0 29 32 1 0 M END > 6630598 > 1 $$$$ SciTegic03261213302D 32 35 0 0 0 0 999 V2000 5.8929 -11.5674 0.0000 C 0 0 6.2940 -11.0431 0.0000 O 0 0 5.9773 -10.2808 0.0000 C 0 0 6.4777 -9.6248 0.0000 C 0 0 6.1598 -8.8636 0.0000 C 0 0 5.3415 -8.7583 0.0000 C 0 0 5.0217 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8832 -7.1320 0.0000 C 0 0 4.2826 -6.6066 0.0000 O 0 0 3.0644 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6109 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 C 0 0 -1.0896 -1.8217 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 4.8411 -9.4143 0.0000 C 0 0 5.1592 -10.1756 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 23 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 6 31 1 0 31 32 2 0 3 32 1 0 M END > 6630600 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 6.5600 -8.3388 0.0000 F 0 0 6.1598 -8.8636 0.0000 C 0 0 6.4777 -9.6249 0.0000 C 0 0 5.9773 -10.2809 0.0000 C 0 0 5.1592 -10.1756 0.0000 C 0 0 4.8412 -9.4143 0.0000 C 0 0 5.3415 -8.7583 0.0000 C 0 0 5.0217 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8832 -7.1321 0.0000 C 0 0 4.2826 -6.6066 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 C 0 0 -1.0896 -1.8217 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 24 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 M END > 6630602 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 6.2318 -10.8898 0.0000 C 0 0 5.9773 -10.2809 0.0000 C 0 0 6.4777 -9.6249 0.0000 C 0 0 6.1598 -8.8636 0.0000 C 0 0 5.3415 -8.7583 0.0000 C 0 0 5.0217 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8832 -7.1321 0.0000 C 0 0 4.2826 -6.6066 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 C 0 0 -1.0896 -1.8217 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 4.8412 -9.4143 0.0000 C 0 0 5.1592 -10.1756 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 22 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 5 30 1 0 30 31 2 0 2 31 1 0 M END > 6630604 > 1 $$$$ SciTegic03261213302D 32 36 0 0 0 0 999 V2000 -1.6520 -3.7905 0.0000 F 0 0 -1.0820 -4.1224 0.0000 C 0 0 -1.0845 -4.7821 0.0000 F 0 0 -1.6544 -4.4500 0.0000 F 0 0 -0.3658 -3.7129 0.0000 C 0 0 -0.3678 -2.8911 0.0000 C 0 0 0.3528 -2.4685 0.0000 C 0 0 1.0655 -2.8876 0.0000 C 0 0 1.0675 -3.7094 0.0000 C 0 0 0.3569 -4.1321 0.0000 C 0 0 1.8498 -3.9581 0.0000 N 0 0 2.3293 -3.3054 0.0000 N 0 0 1.8466 -2.6351 0.0000 N 0 0 2.1037 -1.8512 0.0000 C 0 0 1.6035 -1.1992 0.0000 C 0 0 1.9196 -0.4376 0.0000 C 0 0 2.7372 -0.3305 0.0000 N 0 0 3.0550 0.4308 0.0000 C 0 0 3.8732 0.5367 0.0000 C 0 0 4.2735 0.0125 0.0000 O 0 0 4.1911 1.2981 0.0000 N 0 0 5.0092 1.4041 0.0000 C 0 0 5.3227 2.1645 0.0000 C 0 0 6.1504 2.2782 0.0000 C 0 0 6.6474 1.6176 0.0000 C 0 0 7.4657 1.5507 0.0000 C 0 0 7.6541 0.7465 0.0000 C 0 0 6.9608 0.3280 0.0000 C 0 0 6.3339 0.8579 0.0000 C 0 0 5.5155 0.7404 0.0000 C 0 0 3.2387 -0.9850 0.0000 C 0 0 2.9227 -1.7466 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 25 29 1 0 29 30 2 0 22 30 1 0 17 31 1 0 31 32 1 0 14 32 1 0 M END > 6630608 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -1.6532 -3.7907 0.0000 F 0 0 -1.0829 -4.1228 0.0000 C 0 0 -1.0855 -4.7828 0.0000 F 0 0 -1.6557 -4.4506 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.0560 0.4326 0.0000 C 0 0 3.8747 0.5386 0.0000 C 0 0 4.1936 1.2994 0.0000 C 0 0 5.0119 1.4038 0.0000 C 0 0 5.5114 0.7472 0.0000 C 0 0 5.1925 -0.0137 0.0000 C 0 0 4.3742 -0.1179 0.0000 C 0 0 3.2399 -0.9839 0.0000 C 0 0 2.9236 -1.7459 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 17 25 1 0 25 26 1 0 14 26 1 0 M END > 6630610 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 1.1630 -9.5229 0.0000 C 0 0 1.5629 -8.9979 0.0000 C 0 0 2.3813 -9.1027 0.0000 C 0 0 2.8811 -8.4464 0.0000 C 0 0 2.5627 -7.6853 0.0000 C 0 0 1.7444 -7.5805 0.0000 C 0 0 1.2445 -8.2368 0.0000 C 0 0 3.0629 -7.0286 0.0000 S 0 0 3.7175 -7.1126 0.0000 O 0 0 3.3175 -7.6375 0.0000 O 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 17 26 1 0 20 26 1 0 M END > 6630624 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8504 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0545 0.4334 0.0000 S 0 0 3.7090 0.5188 0.0000 O 0 0 3.4559 -0.0906 0.0000 O 0 0 2.5529 1.0890 0.0000 C 0 0 2.8696 1.8508 0.0000 C 0 0 2.3683 2.5059 0.0000 C 0 0 1.5501 2.3993 0.0000 C 0 0 1.1491 2.9234 0.0000 Cl 0 0 1.2334 1.6375 0.0000 C 0 0 1.7348 0.9824 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 2 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 M END > 6630626 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 0.4069 -9.5687 0.0000 C 0 0 1.0614 -9.6535 0.0000 O 0 0 1.5629 -8.9979 0.0000 C 0 0 2.3813 -9.1027 0.0000 C 0 0 2.8811 -8.4464 0.0000 C 0 0 2.5627 -7.6853 0.0000 C 0 0 1.7444 -7.5805 0.0000 C 0 0 1.2445 -8.2368 0.0000 C 0 0 3.0629 -7.0286 0.0000 S 0 0 3.7175 -7.1126 0.0000 O 0 0 3.3175 -7.6375 0.0000 O 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 2 0 18 27 1 0 21 27 1 0 M END > 6630628 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -0.0109 -8.9382 0.0000 C 0 0 0.2428 -9.5475 0.0000 C 0 0 -0.1582 -10.0717 0.0000 O 0 0 1.0614 -9.6535 0.0000 N 0 0 1.5629 -8.9979 0.0000 C 0 0 2.3813 -9.1027 0.0000 C 0 0 2.8811 -8.4464 0.0000 C 0 0 2.5627 -7.6853 0.0000 C 0 0 1.7444 -7.5805 0.0000 C 0 0 1.2445 -8.2368 0.0000 C 0 0 3.0629 -7.0286 0.0000 S 0 0 3.7175 -7.1126 0.0000 O 0 0 3.3175 -7.6375 0.0000 O 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 8 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 28 29 2 0 20 29 1 0 23 29 1 0 M END > 6630630 > 1 $$$$ SciTegic03261213302D 29 33 0 0 0 0 999 V2000 -0.9403 -4.0449 0.0000 C 0 0 -0.3680 -3.7137 0.0000 C 0 0 -0.3707 -2.8899 0.0000 C 0 0 0.3512 -2.4656 0.0000 C 0 0 1.0659 -2.8852 0.0000 C 0 0 1.0686 -3.7089 0.0000 C 0 0 0.3566 -4.1333 0.0000 C 0 0 1.8530 -3.9575 0.0000 N 0 0 2.3331 -3.3030 0.0000 N 0 0 1.8452 -2.6430 0.0000 N 0 0 2.1029 -1.8572 0.0000 C 0 0 1.5516 -1.2414 0.0000 C 0 0 1.8093 -0.4561 0.0000 C 0 0 2.6183 -0.2866 0.0000 N 0 0 3.1696 -0.9024 0.0000 C 0 0 2.9120 -1.6877 0.0000 C 0 0 2.8760 0.4992 0.0000 S 0 0 3.5232 0.6346 0.0000 O 0 0 3.3170 0.0065 0.0000 O 0 0 2.3248 1.1157 0.0000 C 0 0 1.5172 0.9471 0.0000 C 0 0 0.9653 1.5718 0.0000 C 0 0 1.2232 2.3555 0.0000 C 0 0 0.6733 2.9705 0.0000 C 0 0 0.9312 3.7541 0.0000 C 0 0 1.7388 3.9227 0.0000 C 0 0 2.2887 3.3077 0.0000 C 0 0 2.0308 2.5241 0.0000 C 0 0 2.5807 1.9091 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 2 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 23 28 1 0 28 29 2 0 20 29 1 0 M END > 6630632 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8504 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0545 0.4334 0.0000 S 0 0 3.7090 0.5188 0.0000 O 0 0 3.4559 -0.0906 0.0000 O 0 0 2.5529 1.0890 0.0000 C 0 0 2.8696 1.8508 0.0000 C 0 0 2.3683 2.5059 0.0000 C 0 0 1.5501 2.3993 0.0000 C 0 0 1.2334 1.6375 0.0000 C 0 0 1.7348 0.9824 0.0000 C 0 0 0.4152 1.5292 0.0000 N 0 3 0.1627 0.9194 0.0000 O 0 0 0.0131 2.0526 0.0000 O 0 5 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 2 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 24 26 1 0 26 27 2 0 26 28 1 0 M CHG 2 26 1 28 -1 M END > 6630634 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8504 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0545 0.4334 0.0000 S 0 0 3.7090 0.5188 0.0000 O 0 0 3.4559 -0.0906 0.0000 O 0 0 2.5529 1.0890 0.0000 C 0 0 2.8696 1.8508 0.0000 C 0 0 2.3683 2.5059 0.0000 C 0 0 1.5501 2.3993 0.0000 C 0 0 1.2334 1.6375 0.0000 C 0 0 1.7348 0.9824 0.0000 C 0 0 1.0471 3.0538 0.0000 N 0 3 0.3928 2.9676 0.0000 O 0 0 1.2995 3.6637 0.0000 O 0 5 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 2 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 23 26 1 0 26 27 2 0 26 28 1 0 M CHG 2 26 1 28 -1 M END > 6630636 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8504 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0545 0.4334 0.0000 S 0 0 3.7090 0.5188 0.0000 O 0 0 3.4559 -0.0906 0.0000 O 0 0 2.5529 1.0890 0.0000 C 0 0 2.8696 1.8508 0.0000 C 0 0 2.3683 2.5059 0.0000 C 0 0 1.5501 2.3993 0.0000 C 0 0 1.2334 1.6375 0.0000 C 0 0 1.7348 0.9824 0.0000 C 0 0 1.4814 0.3729 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 2 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 25 26 1 0 M END > 6630638 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8504 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0545 0.4334 0.0000 S 0 0 3.7090 0.5188 0.0000 O 0 0 3.4559 -0.0906 0.0000 O 0 0 2.5529 1.0890 0.0000 C 0 0 2.8696 1.8508 0.0000 C 0 0 2.3683 2.5059 0.0000 C 0 0 1.5501 2.3993 0.0000 C 0 0 1.2334 1.6375 0.0000 C 0 0 0.5790 1.5522 0.0000 Cl 0 0 1.7348 0.9824 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 2 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 20 26 1 0 M END > 6630640 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8504 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0545 0.4334 0.0000 S 0 0 3.7090 0.5188 0.0000 O 0 0 3.4559 -0.0906 0.0000 O 0 0 2.5529 1.0890 0.0000 C 0 0 2.8696 1.8508 0.0000 C 0 0 2.3683 2.5059 0.0000 C 0 0 1.5501 2.3993 0.0000 C 0 0 1.1491 2.9234 0.0000 Cl 0 0 1.2334 1.6375 0.0000 C 0 0 0.5790 1.5522 0.0000 F 0 0 1.7348 0.9824 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 2 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 2 0 20 27 1 0 M END > 6630642 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8504 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0545 0.4334 0.0000 S 0 0 3.7090 0.5188 0.0000 O 0 0 3.4559 -0.0906 0.0000 O 0 0 2.5529 1.0890 0.0000 C 0 0 2.8696 1.8508 0.0000 C 0 0 2.3683 2.5059 0.0000 C 0 0 2.6216 3.1154 0.0000 Cl 0 0 1.5501 2.3993 0.0000 C 0 0 1.2334 1.6375 0.0000 C 0 0 1.7348 0.9824 0.0000 C 0 0 1.4814 0.3729 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 2 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 20 26 1 0 26 27 1 0 M END > 6630644 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8504 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0545 0.4334 0.0000 S 0 0 3.7090 0.5188 0.0000 O 0 0 3.4559 -0.0906 0.0000 O 0 0 2.5529 1.0890 0.0000 C 0 0 2.8696 1.8508 0.0000 C 0 0 2.3683 2.5059 0.0000 C 0 0 1.5501 2.3993 0.0000 C 0 0 1.1491 2.9234 0.0000 C 0 0 1.2334 1.6375 0.0000 C 0 0 0.5790 1.5522 0.0000 Cl 0 0 1.7348 0.9824 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 2 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 2 0 20 27 1 0 M END > 6630646 > 1 $$$$ SciTegic03261213302D 31 35 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1981 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3290 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0561 0.4327 0.0000 C 0 0 2.6556 0.9572 0.0000 O 0 0 3.8747 0.5387 0.0000 N 0 0 4.1927 1.3004 0.0000 C 0 0 5.0107 1.4076 0.0000 C 0 0 5.3269 2.1696 0.0000 C 0 0 4.8252 2.8245 0.0000 C 0 0 4.0072 2.7174 0.0000 C 0 0 3.6909 1.9554 0.0000 C 0 0 4.3756 -0.1173 0.0000 C 0 0 5.1940 -0.0128 0.0000 C 0 0 5.6937 -0.6692 0.0000 C 0 0 5.3751 -1.4302 0.0000 C 0 0 4.5568 -1.5348 0.0000 C 0 0 4.0570 -0.8783 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 19 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 26 31 1 0 M END > 6630648 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 3.6204 -9.8352 0.0000 C 0 0 4.0206 -9.3104 0.0000 C 0 0 4.8389 -9.4157 0.0000 C 0 0 5.3393 -8.7597 0.0000 C 0 0 5.0212 -7.9985 0.0000 C 0 0 4.2031 -7.8932 0.0000 C 0 0 3.8833 -7.1321 0.0000 N 0 0 3.0645 -7.0279 0.0000 C 0 0 2.6651 -7.5534 0.0000 O 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.7027 -8.5492 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 2 0 16 25 1 0 19 25 1 0 6 26 2 0 2 26 1 0 M END > 6630662 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 4.7545 -10.7023 0.0000 C 0 0 5.1555 -10.1781 0.0000 O 0 0 4.8389 -9.4157 0.0000 C 0 0 5.3393 -8.7597 0.0000 C 0 0 5.0212 -7.9985 0.0000 C 0 0 4.2031 -7.8932 0.0000 C 0 0 3.8833 -7.1321 0.0000 N 0 0 3.0645 -7.0279 0.0000 C 0 0 2.6651 -7.5534 0.0000 O 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.7027 -8.5492 0.0000 C 0 0 4.0206 -9.3104 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 2 0 16 25 1 0 19 25 1 0 6 26 1 0 26 27 2 0 3 27 1 0 M END > 6630670 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0561 0.4327 0.0000 C 0 0 2.6556 0.9573 0.0000 O 0 0 3.8747 0.5387 0.0000 N 0 0 4.1928 1.3005 0.0000 C 0 0 5.0107 1.4076 0.0000 C 0 0 5.3270 2.1696 0.0000 C 0 0 4.8252 2.8245 0.0000 C 0 0 5.0782 3.4341 0.0000 Cl 0 0 4.0072 2.7174 0.0000 C 0 0 3.6909 1.9554 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 M END > 6630674 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0561 0.4327 0.0000 C 0 0 2.6556 0.9573 0.0000 O 0 0 3.8747 0.5387 0.0000 N 0 0 4.1928 1.3005 0.0000 C 0 0 5.0107 1.4076 0.0000 C 0 0 5.3270 2.1696 0.0000 C 0 0 4.8252 2.8245 0.0000 C 0 0 4.0072 2.7174 0.0000 C 0 0 3.6058 3.2413 0.0000 Cl 0 0 3.6909 1.9554 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 20 26 1 0 M END > 6630682 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 4.7545 -10.7023 0.0000 C 0 0 5.1555 -10.1781 0.0000 C 0 0 5.8099 -10.2634 0.0000 C 0 0 4.8389 -9.4157 0.0000 C 0 0 5.3393 -8.7597 0.0000 C 0 0 5.0212 -7.9985 0.0000 C 0 0 4.2031 -7.8932 0.0000 C 0 0 3.8833 -7.1321 0.0000 N 0 0 3.0645 -7.0279 0.0000 C 0 0 2.6651 -7.5534 0.0000 O 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.7027 -8.5492 0.0000 C 0 0 4.0206 -9.3104 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 17 26 1 0 20 26 1 0 7 27 1 0 27 28 2 0 4 28 1 0 M END > 6630684 > 1 $$$$ SciTegic03261213302D 25 28 0 0 1 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8504 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0561 0.4328 0.0000 C 0 0 2.6556 0.9573 0.0000 S 0 0 3.8747 0.5387 0.0000 N 0 0 4.1928 1.3005 0.0000 C 0 0 5.0113 1.4066 0.0000 C 0 0 5.3960 2.1284 0.0000 C 0 0 6.2066 1.9747 0.0000 C 0 0 6.3109 1.1564 0.0000 C 0 0 5.5648 0.8042 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 21 25 1 0 M END > 6630690 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8504 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.0561 0.4328 0.0000 C 0 0 3.8747 0.5387 0.0000 C 0 0 4.2752 0.0142 0.0000 O 0 0 4.1928 1.3005 0.0000 N 0 0 5.0113 1.4066 0.0000 C 0 0 5.5109 0.7499 0.0000 C 0 0 6.3293 0.8542 0.0000 C 0 0 6.6482 1.6151 0.0000 C 0 0 6.1486 2.2717 0.0000 C 0 0 6.4038 2.8804 0.0000 C 0 0 5.3302 2.1674 0.0000 C 0 0 4.9306 2.6927 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 19 25 1 0 25 26 1 0 14 27 1 0 27 28 1 0 11 28 1 0 M END > 6630698 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8504 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.0561 0.4328 0.0000 C 0 0 3.8747 0.5387 0.0000 C 0 0 4.2752 0.0142 0.0000 O 0 0 4.1928 1.3005 0.0000 N 0 0 5.0113 1.4066 0.0000 C 0 0 5.3302 2.1674 0.0000 C 0 0 6.1486 2.2717 0.0000 C 0 0 6.4038 2.8804 0.0000 C 0 0 6.6482 1.6151 0.0000 C 0 0 6.3293 0.8542 0.0000 C 0 0 6.7289 0.3290 0.0000 C 0 0 5.5109 0.7499 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 19 26 1 0 14 27 1 0 27 28 1 0 11 28 1 0 M END > 6630700 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 5.6000 -6.0528 0.0000 C 0 0 5.2008 -6.5784 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 6.3385 -7.4421 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7574 0.0000 C 0 0 4.8455 -9.4166 0.0000 C 0 0 5.1029 -10.0244 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 3 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 15 20 1 0 18 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 28 29 1 0 29 30 2 0 21 30 1 0 24 30 1 0 M END > 6630702 > 1 $$$$ SciTegic03261213302D 33 37 0 0 0 0 999 V2000 -0.9379 -4.0432 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.0560 0.4327 0.0000 C 0 0 3.8746 0.5386 0.0000 C 0 0 4.2751 0.0141 0.0000 O 0 0 4.1927 1.3004 0.0000 N 0 0 5.0112 1.4065 0.0000 C 0 0 5.5108 0.7498 0.0000 C 0 0 6.3292 0.8541 0.0000 C 0 0 6.6480 1.6150 0.0000 C 0 0 6.1485 2.2716 0.0000 C 0 0 5.3301 2.1673 0.0000 C 0 0 4.8317 2.8253 0.0000 O 0 0 5.1518 3.5861 0.0000 C 0 0 4.6547 4.2445 0.0000 C 0 0 4.9762 5.0042 0.0000 C 0 0 5.7950 5.1057 0.0000 C 0 0 6.2922 4.4473 0.0000 C 0 0 5.9707 3.6875 0.0000 C 0 0 3.2399 -0.9839 0.0000 C 0 0 2.9237 -1.7459 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 26 31 1 0 14 32 1 0 32 33 1 0 11 33 1 0 M END > 6630704 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 7.8761 -7.7763 0.0000 C 0 0 7.4784 -8.3030 0.0000 O 0 0 6.6591 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7574 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 6.3385 -7.4421 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 17 26 1 0 20 26 1 0 6 27 1 0 27 28 2 0 3 28 1 0 M END > 6630710 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 8.6308 -7.7249 0.0000 C 0 0 7.9758 -7.6443 0.0000 C 0 0 7.4784 -8.3031 0.0000 O 0 0 6.6591 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7575 0.0000 C 0 0 5.0218 -7.9974 0.0000 C 0 0 4.2031 -7.8932 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2827 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5200 -7.3396 0.0000 C 0 0 6.3386 -7.4421 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 2 0 18 27 1 0 21 27 1 0 7 28 1 0 28 29 2 0 4 29 1 0 M END > 6630712 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 4.7700 -10.7037 0.0000 C 0 0 5.1674 -10.1767 0.0000 C 0 0 4.8455 -9.4166 0.0000 O 0 0 5.3425 -8.7575 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.3386 -7.4421 0.0000 C 0 0 5.5200 -7.3396 0.0000 C 0 0 5.0218 -7.9974 0.0000 C 0 0 4.2031 -7.8932 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2827 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 28 29 2 0 20 29 1 0 23 29 1 0 M END > 6630714 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 6.7533 -4.7559 0.0000 C 0 0 7.0105 -5.3637 0.0000 C 0 0 6.5136 -6.0228 0.0000 O 0 0 6.8354 -6.7830 0.0000 C 0 0 7.4905 -6.8638 0.0000 O 0 0 6.3385 -7.4421 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7574 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 15 20 1 0 18 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 28 29 1 0 29 30 2 0 21 30 1 0 24 30 1 0 10 31 2 0 6 31 1 0 M END > 6630720 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6038 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.0561 0.4327 0.0000 C 0 0 3.8747 0.5387 0.0000 C 0 0 4.2752 0.0142 0.0000 O 0 0 4.1927 1.3005 0.0000 N 0 0 5.0113 1.4066 0.0000 C 0 0 5.5108 0.7499 0.0000 C 0 0 6.3293 0.8542 0.0000 C 0 0 6.6481 1.6151 0.0000 C 0 0 6.1486 2.2717 0.0000 C 0 0 5.3302 2.1674 0.0000 C 0 0 4.8318 2.8254 0.0000 N 0 3 5.0878 3.4337 0.0000 O 0 0 4.1769 2.7431 0.0000 O 0 5 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 14 28 1 0 28 29 1 0 11 29 1 0 M CHG 2 25 1 27 -1 M END > 6630722 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6038 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.0561 0.4327 0.0000 C 0 0 3.8747 0.5387 0.0000 C 0 0 4.2752 0.0142 0.0000 O 0 0 4.1927 1.3005 0.0000 N 0 0 5.0113 1.4066 0.0000 C 0 0 5.3302 2.1674 0.0000 C 0 0 6.1486 2.2717 0.0000 C 0 0 6.6481 1.6151 0.0000 C 0 0 6.3293 0.8542 0.0000 C 0 0 5.5108 0.7499 0.0000 C 0 0 6.8277 0.1962 0.0000 N 0 3 6.5717 -0.4121 0.0000 O 0 0 7.4825 0.2785 0.0000 O 0 5 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 23 25 1 0 25 26 2 0 25 27 1 0 14 28 1 0 28 29 1 0 11 29 1 0 M CHG 2 25 1 27 -1 M END > 6630724 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6038 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.0561 0.4327 0.0000 C 0 0 3.8747 0.5387 0.0000 C 0 0 4.2752 0.0142 0.0000 O 0 0 4.1927 1.3005 0.0000 N 0 0 5.0113 1.4066 0.0000 C 0 0 5.3302 2.1674 0.0000 C 0 0 6.1486 2.2717 0.0000 C 0 0 6.6481 1.6151 0.0000 C 0 0 6.3293 0.8542 0.0000 C 0 0 5.5108 0.7499 0.0000 C 0 0 7.4671 1.7178 0.0000 N 0 3 7.8660 1.1919 0.0000 O 0 0 7.7233 2.3260 0.0000 O 0 5 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 22 25 1 0 25 26 2 0 25 27 1 0 14 28 1 0 28 29 1 0 11 29 1 0 M CHG 2 25 1 27 -1 M END > 6630726 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 5.1029 -10.0244 0.0000 C 0 0 4.8455 -9.4166 0.0000 O 0 0 5.3425 -8.7575 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.3386 -7.4421 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 5.0218 -7.9974 0.0000 C 0 0 4.2030 -7.8932 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2827 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 7.4784 -8.3031 0.0000 N 0 3 7.8761 -7.7763 0.0000 O 0 0 7.7359 -8.9108 0.0000 O 0 5 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 2 0 19 28 1 0 22 28 1 0 5 29 1 0 29 30 2 0 29 31 1 0 M CHG 2 29 1 31 -1 M END > 6630728 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6038 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.0561 0.4327 0.0000 C 0 0 3.8747 0.5387 0.0000 C 0 0 4.2752 0.0142 0.0000 O 0 0 4.1927 1.3005 0.0000 N 0 0 5.0113 1.4066 0.0000 C 0 0 5.3302 2.1674 0.0000 C 0 0 6.1486 2.2717 0.0000 C 0 0 6.6481 1.6151 0.0000 C 0 0 7.3028 1.6985 0.0000 F 0 0 6.3293 0.8542 0.0000 C 0 0 5.5108 0.7499 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 19 25 1 0 14 26 1 0 26 27 1 0 11 27 1 0 M END > 6630730 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6038 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.0561 0.4327 0.0000 C 0 0 3.8747 0.5387 0.0000 C 0 0 4.2752 0.0142 0.0000 O 0 0 4.1927 1.3005 0.0000 N 0 0 5.0113 1.4066 0.0000 C 0 0 5.3302 2.1674 0.0000 C 0 0 6.1486 2.2717 0.0000 C 0 0 6.6481 1.6151 0.0000 C 0 0 7.3028 1.6985 0.0000 Br 0 0 6.3293 0.8542 0.0000 C 0 0 5.5108 0.7499 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 19 25 1 0 14 26 1 0 26 27 1 0 11 27 1 0 M END > 6630732 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6038 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.0561 0.4327 0.0000 C 0 0 3.8747 0.5387 0.0000 C 0 0 4.2752 0.0142 0.0000 O 0 0 4.1927 1.3005 0.0000 N 0 0 5.0113 1.4066 0.0000 C 0 0 5.3302 2.1674 0.0000 C 0 0 6.1486 2.2717 0.0000 C 0 0 6.6481 1.6151 0.0000 C 0 0 6.3293 0.8542 0.0000 C 0 0 6.7289 0.3290 0.0000 Cl 0 0 5.5108 0.7499 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 19 25 1 0 14 26 1 0 26 27 1 0 11 27 1 0 M END > 6630734 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1981 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0561 0.4327 0.0000 C 0 0 2.6556 0.9572 0.0000 O 0 0 3.8747 0.5387 0.0000 C 0 0 4.1937 1.2996 0.0000 C 0 0 5.0120 1.4040 0.0000 C 0 0 5.5115 0.7473 0.0000 C 0 0 5.1926 -0.0136 0.0000 C 0 0 4.3743 -0.1178 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 6630754 > 1 $$$$ SciTegic03261213302D 23 26 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8504 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0561 0.4328 0.0000 C 0 0 2.6556 0.9573 0.0000 O 0 0 3.8747 0.5387 0.0000 C 0 0 4.2595 1.2606 0.0000 C 0 0 5.0700 1.1069 0.0000 C 0 0 5.1743 0.2886 0.0000 C 0 0 4.4282 -0.0636 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 M END > 6630758 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8504 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0561 0.4328 0.0000 C 0 0 2.6556 0.9573 0.0000 O 0 0 3.8747 0.5387 0.0000 C 0 0 4.3744 -0.1178 0.0000 C 0 0 5.1927 -0.0135 0.0000 C 0 0 5.5115 0.7474 0.0000 C 0 0 5.0120 1.4040 0.0000 C 0 0 4.1937 1.2996 0.0000 C 0 0 3.7941 1.8249 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 M END > 6630762 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0561 0.4327 0.0000 C 0 0 2.6556 0.9573 0.0000 O 0 0 3.8747 0.5387 0.0000 C 0 0 4.1937 1.2996 0.0000 C 0 0 5.0120 1.4040 0.0000 C 0 0 5.5115 0.7473 0.0000 C 0 0 5.1927 -0.0136 0.0000 C 0 0 4.3743 -0.1178 0.0000 C 0 0 6.3304 0.8517 0.0000 C 0 0 6.5858 1.4602 0.0000 C 0 0 6.7298 0.3263 0.0000 C 0 0 6.9851 0.9348 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 22 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 M END > 6630766 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8504 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0561 0.4328 0.0000 C 0 0 2.6556 0.9573 0.0000 O 0 0 3.8747 0.5387 0.0000 C 0 0 4.3743 -0.1178 0.0000 C 0 0 5.1927 -0.0135 0.0000 C 0 0 5.5115 0.7473 0.0000 C 0 0 5.0120 1.4040 0.0000 C 0 0 4.1937 1.2996 0.0000 C 0 0 3.7941 1.8249 0.0000 Br 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 M END > 6630768 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1981 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0561 0.4327 0.0000 C 0 0 2.6556 0.9572 0.0000 O 0 0 3.8747 0.5387 0.0000 C 0 0 4.1937 1.2996 0.0000 C 0 0 5.0120 1.4040 0.0000 C 0 0 5.5115 0.7473 0.0000 C 0 0 6.1662 0.8308 0.0000 Br 0 0 5.1926 -0.0136 0.0000 C 0 0 4.3743 -0.1178 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 19 25 1 0 M END > 6630770 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 5.4397 -5.3100 0.0000 C 0 0 5.6969 -5.9178 0.0000 O 0 0 5.2000 -6.5768 0.0000 C 0 0 5.5206 -7.3370 0.0000 C 0 0 5.0225 -7.9948 0.0000 C 0 0 5.3417 -8.7559 0.0000 O 0 0 4.9426 -9.2815 0.0000 C 0 0 4.2040 -7.8923 0.0000 C 0 0 3.8833 -7.1321 0.0000 C 0 0 4.3814 -6.4744 0.0000 C 0 0 3.0645 -7.0279 0.0000 C 0 0 2.6651 -7.5533 0.0000 O 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 2 0 8 9 1 0 9 10 2 0 3 10 1 0 9 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 2 0 19 28 1 0 22 28 1 0 M END > 6630772 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 4.9426 -9.2815 0.0000 C 0 0 5.3418 -8.7559 0.0000 O 0 0 5.0225 -7.9948 0.0000 C 0 0 4.2040 -7.8923 0.0000 C 0 0 3.8833 -7.1321 0.0000 C 0 0 4.3814 -6.4744 0.0000 C 0 0 5.2000 -6.5768 0.0000 C 0 0 5.6969 -5.9178 0.0000 O 0 0 5.4397 -5.3100 0.0000 C 0 0 5.5206 -7.3370 0.0000 C 0 0 6.3394 -7.4413 0.0000 O 0 0 6.5950 -8.0497 0.0000 C 0 0 3.0645 -7.0279 0.0000 C 0 0 2.6651 -7.5533 0.0000 O 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 3 10 1 0 10 11 1 0 11 12 1 0 5 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 15 20 1 0 18 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 28 29 1 0 29 30 2 0 21 30 1 0 24 30 1 0 M END > 6630776 > 1 $$$$ SciTegic03261213302D 28 33 0 0 0 0 999 V2000 -0.9368 -4.0435 0.0000 C 0 0 -0.3656 -3.7129 0.0000 C 0 0 -0.3683 -2.8907 0.0000 C 0 0 0.3523 -2.4671 0.0000 C 0 0 1.0656 -2.8860 0.0000 C 0 0 1.0683 -3.7082 0.0000 C 0 0 0.3577 -4.1317 0.0000 C 0 0 1.8512 -3.9563 0.0000 N 0 0 2.3304 -3.3030 0.0000 N 0 0 1.8434 -2.6443 0.0000 N 0 0 2.1007 -1.8600 0.0000 C 0 0 1.5504 -1.2454 0.0000 C 0 0 1.8076 -0.4615 0.0000 C 0 0 2.6150 -0.2922 0.0000 N 0 0 3.1653 -0.9068 0.0000 C 0 0 2.9081 -1.6907 0.0000 C 0 0 2.8735 0.4918 0.0000 C 0 0 3.5196 0.6261 0.0000 O 0 0 2.3256 1.1051 0.0000 C 0 0 1.9018 0.3965 0.0000 C 0 0 1.9966 1.0942 0.0000 C 0 0 2.8002 1.3682 0.0000 C 0 0 3.2667 2.1637 0.0000 C 0 0 2.7518 2.7404 0.0000 C 0 0 1.8705 2.4400 0.0000 C 0 0 1.4379 1.7573 0.0000 C 0 0 1.7798 1.7726 0.0000 C 0 0 3.2069 1.4056 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 21 26 1 0 25 27 1 0 19 27 1 0 23 28 1 0 19 28 1 0 M END > 6630780 > 1 $$$$ SciTegic03261213302D 30 34 0 0 0 0 999 V2000 -0.9403 -4.0449 0.0000 C 0 0 -0.3680 -3.7137 0.0000 C 0 0 -0.3707 -2.8899 0.0000 C 0 0 0.3512 -2.4656 0.0000 C 0 0 1.0659 -2.8852 0.0000 C 0 0 1.0686 -3.7089 0.0000 C 0 0 0.3566 -4.1332 0.0000 C 0 0 1.8531 -3.9575 0.0000 N 0 0 2.3331 -3.3030 0.0000 N 0 0 1.8452 -2.6431 0.0000 N 0 0 2.1030 -1.8573 0.0000 C 0 0 1.5517 -1.2414 0.0000 C 0 0 1.8093 -0.4561 0.0000 C 0 0 2.6183 -0.2865 0.0000 N 0 0 2.8777 0.4987 0.0000 C 0 0 3.6874 0.6672 0.0000 C 0 0 4.1276 0.1738 0.0000 O 0 0 3.9469 1.4525 0.0000 N 0 0 4.7564 1.6210 0.0000 C 0 0 5.3104 0.9980 0.0000 C 0 0 6.1174 1.1692 0.0000 C 0 0 6.3707 1.9635 0.0000 C 0 0 5.8188 2.5767 0.0000 C 0 0 6.0741 3.3612 0.0000 C 0 0 5.5223 3.9744 0.0000 C 0 0 4.7152 3.8031 0.0000 C 0 0 4.4599 3.0187 0.0000 C 0 0 5.0118 2.4055 0.0000 C 0 0 3.1696 -0.9024 0.0000 C 0 0 2.9119 -1.6878 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 19 28 1 0 23 28 1 0 14 29 1 0 29 30 1 0 11 30 1 0 M END > 6630782 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 5.1029 -10.0244 0.0000 C 0 0 4.8455 -9.4166 0.0000 O 0 0 5.3425 -8.7575 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.3386 -7.4421 0.0000 C 0 0 6.7370 -6.9159 0.0000 Cl 0 0 5.5199 -7.3396 0.0000 C 0 0 5.0218 -7.9974 0.0000 C 0 0 4.2030 -7.8932 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2827 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 3 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 28 29 2 0 20 29 1 0 23 29 1 0 M END > 6630786 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.0561 0.4327 0.0000 C 0 0 3.8747 0.5387 0.0000 C 0 0 4.2752 0.0142 0.0000 O 0 0 4.1928 1.3005 0.0000 N 0 0 5.0113 1.4066 0.0000 C 0 0 5.5109 0.7499 0.0000 C 0 0 6.3293 0.8542 0.0000 C 0 0 6.6481 1.6151 0.0000 C 0 0 6.1486 2.2717 0.0000 C 0 0 6.4037 2.8804 0.0000 Cl 0 0 5.3302 2.1674 0.0000 C 0 0 4.9306 2.6927 0.0000 Cl 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 19 25 1 0 25 26 1 0 14 27 1 0 27 28 1 0 11 28 1 0 M END > 6630788 > 1 $$$$ SciTegic03261213302D 32 36 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1981 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.0561 0.4327 0.0000 C 0 0 3.8747 0.5387 0.0000 C 0 0 4.2751 0.0142 0.0000 O 0 0 4.1927 1.3004 0.0000 N 0 0 5.0113 1.4065 0.0000 C 0 0 5.3302 2.1673 0.0000 C 0 0 6.1486 2.2717 0.0000 C 0 0 6.6481 1.6151 0.0000 C 0 0 6.3292 0.8542 0.0000 C 0 0 5.5108 0.7499 0.0000 C 0 0 3.6917 1.9565 0.0000 C 0 0 4.0083 2.7185 0.0000 C 0 0 3.5067 3.3734 0.0000 C 0 0 2.6887 3.2667 0.0000 C 0 0 2.3722 2.5048 0.0000 C 0 0 2.8737 1.8498 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 18 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 25 30 1 0 14 31 1 0 31 32 1 0 11 32 1 0 M END > 6630794 > 1 $$$$ SciTegic03261213302D 31 35 0 0 0 0 999 V2000 8.3911 -7.4018 0.0000 C 0 0 8.2634 -8.0492 0.0000 O 0 0 7.4825 -8.3163 0.0000 C 0 0 7.3276 -9.1237 0.0000 C 0 0 6.5393 -9.4012 0.0000 C 0 0 5.9196 -8.8536 0.0000 C 0 0 5.1044 -8.9525 0.0000 N 0 0 4.7582 -8.2021 0.0000 C 0 0 3.9511 -8.0361 0.0000 N 0 0 3.6906 -7.2530 0.0000 C 0 0 4.1287 -6.7596 0.0000 O 0 0 2.8821 -7.0867 0.0000 C 0 0 2.6215 -6.3036 0.0000 N 0 0 1.8138 -6.1361 0.0000 C 0 0 1.5549 -5.3529 0.0000 C 0 0 2.1037 -4.7372 0.0000 C 0 0 2.9114 -4.9045 0.0000 C 0 0 3.1704 -5.6878 0.0000 C 0 0 1.8448 -3.9536 0.0000 N 0 0 2.3302 -3.2939 0.0000 N 0 0 1.8496 -2.6416 0.0000 N 0 0 1.0673 -2.8915 0.0000 C 0 0 0.3559 -2.4697 0.0000 C 0 0 -0.3664 -2.8900 0.0000 C 0 0 -0.9382 -2.5607 0.0000 C 0 0 -0.3673 -3.7122 0.0000 C 0 0 0.3542 -4.1340 0.0000 C 0 0 1.0664 -3.7137 0.0000 C 0 0 5.3536 -7.6527 0.0000 S 0 0 6.0744 -8.0462 0.0000 C 0 0 6.8528 -7.7668 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 2 0 19 28 1 0 22 28 1 0 8 29 1 0 29 30 1 0 6 30 1 0 30 31 2 0 3 31 1 0 M END > 6630796 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1981 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.0561 0.4327 0.0000 C 0 0 3.8747 0.5387 0.0000 C 0 0 4.2751 0.0142 0.0000 O 0 0 4.1927 1.3004 0.0000 N 0 0 5.0113 1.4065 0.0000 C 0 0 5.3302 2.1673 0.0000 C 0 0 6.1486 2.2717 0.0000 C 0 0 6.6481 1.6151 0.0000 C 0 0 6.3292 0.8542 0.0000 C 0 0 5.5108 0.7499 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 19 24 1 0 14 25 1 0 25 26 1 0 11 26 1 0 M END > 6630800 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 7.7335 -8.9150 0.0000 C 0 0 7.4779 -8.3064 0.0000 O 0 0 6.6591 -8.2022 0.0000 C 0 0 6.3385 -7.4421 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.3425 -8.7574 0.0000 C 0 0 4.8455 -9.4166 0.0000 O 0 0 5.1029 -10.0244 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 17 26 1 0 20 26 1 0 6 27 1 0 27 28 1 0 28 29 1 0 27 30 2 0 3 30 1 0 M END > 6630802 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6038 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.0561 0.4327 0.0000 C 0 0 3.8747 0.5387 0.0000 C 0 0 4.2752 0.0142 0.0000 O 0 0 4.1927 1.3005 0.0000 N 0 0 5.0113 1.4066 0.0000 C 0 0 5.3302 2.1674 0.0000 C 0 0 6.1486 2.2717 0.0000 C 0 0 6.6481 1.6151 0.0000 C 0 0 6.3293 0.8542 0.0000 C 0 0 6.7289 0.3290 0.0000 F 0 0 5.5108 0.7499 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 19 25 1 0 14 26 1 0 26 27 1 0 11 27 1 0 M END > 6630804 > 1 $$$$ SciTegic03261213302D 30 34 0 0 0 0 999 V2000 -0.9369 -4.0435 0.0000 C 0 0 -0.3656 -3.7129 0.0000 C 0 0 -0.3684 -2.8907 0.0000 C 0 0 0.3522 -2.4672 0.0000 C 0 0 1.0656 -2.8860 0.0000 C 0 0 1.0683 -3.7082 0.0000 C 0 0 0.3577 -4.1317 0.0000 C 0 0 1.8512 -3.9563 0.0000 N 0 0 2.3304 -3.3029 0.0000 N 0 0 1.8435 -2.6442 0.0000 N 0 0 2.1007 -1.8600 0.0000 C 0 0 1.5504 -1.2454 0.0000 C 0 0 1.8076 -0.4615 0.0000 C 0 0 2.6150 -0.2921 0.0000 N 0 0 2.8739 0.4916 0.0000 C 0 0 3.6821 0.6598 0.0000 C 0 0 4.1215 0.1674 0.0000 O 0 0 3.9410 1.4437 0.0000 N 0 0 4.7491 1.6119 0.0000 C 0 0 5.0085 2.3934 0.0000 C 0 0 5.8246 2.5563 0.0000 C 0 0 6.3715 1.9408 0.0000 C 0 0 7.1779 2.1069 0.0000 O 0 0 7.7249 1.4914 0.0000 C 0 0 7.4654 0.7099 0.0000 C 0 0 6.6589 0.5438 0.0000 O 0 0 6.1120 1.1594 0.0000 C 0 0 5.3056 0.9932 0.0000 C 0 0 3.1653 -0.9068 0.0000 C 0 0 2.9081 -1.6907 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 22 27 1 0 27 28 2 0 19 28 1 0 14 29 1 0 29 30 1 0 11 30 1 0 M END > 6630806 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 6.2318 -10.8898 0.0000 C 0 0 5.9773 -10.2809 0.0000 C 0 0 6.4777 -9.6249 0.0000 C 0 0 6.1598 -8.8636 0.0000 C 0 0 5.3415 -8.7583 0.0000 C 0 0 5.0217 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8832 -7.1321 0.0000 C 0 0 4.2826 -6.6066 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5609 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.8412 -9.4143 0.0000 C 0 0 5.1592 -10.1756 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 17 26 1 0 20 26 1 0 5 27 1 0 27 28 2 0 2 28 1 0 M END > 6630812 > 1 $$$$ SciTegic03261213302D 29 33 0 0 0 0 999 V2000 -0.9379 -4.0432 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.0561 0.4327 0.0000 C 0 0 3.8746 0.5387 0.0000 C 0 0 4.2751 0.0141 0.0000 O 0 0 4.1927 1.3004 0.0000 N 0 0 5.0112 1.4065 0.0000 C 0 0 5.3249 2.1672 0.0000 C 0 0 6.1531 2.2810 0.0000 C 0 0 6.6503 1.6200 0.0000 C 0 0 7.4690 1.5532 0.0000 C 0 0 7.6574 0.7485 0.0000 C 0 0 6.9638 0.3298 0.0000 C 0 0 6.3366 0.8600 0.0000 C 0 0 5.5177 0.7424 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 22 26 1 0 26 27 2 0 19 27 1 0 14 28 1 0 28 29 1 0 11 29 1 0 M END > 6630814 > 1 $$$$ SciTegic03261213302D 31 35 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8504 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0545 0.4334 0.0000 S 0 0 3.7090 0.5188 0.0000 O 0 0 3.4559 -0.0906 0.0000 O 0 0 2.5529 1.0890 0.0000 C 0 0 2.8696 1.8508 0.0000 C 0 0 2.3683 2.5059 0.0000 C 0 0 1.5501 2.3993 0.0000 C 0 0 1.2334 1.6375 0.0000 C 0 0 0.5790 1.5522 0.0000 C 0 0 1.7348 0.9824 0.0000 C 0 0 1.0485 3.0548 0.0000 N 0 0 1.2899 3.8364 0.0000 C 0 0 0.6099 4.3035 0.0000 N 0 0 -0.0444 3.8011 0.0000 N 0 0 0.2312 3.0235 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 2 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 20 26 1 0 23 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 27 31 1 0 M END > 6630820 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 5.4216 -7.4736 0.0000 C 0 0 5.0212 -7.9985 0.0000 C 0 0 5.3393 -8.7597 0.0000 C 0 0 4.8389 -9.4157 0.0000 C 0 0 4.0206 -9.3104 0.0000 C 0 0 3.7027 -8.5492 0.0000 C 0 0 4.2031 -7.8932 0.0000 C 0 0 3.8833 -7.1321 0.0000 N 0 0 3.0645 -7.0279 0.0000 C 0 0 2.6651 -7.5534 0.0000 O 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 17 26 1 0 20 26 1 0 M END > 6630832 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 3.6204 -9.8352 0.0000 C 0 0 4.0206 -9.3104 0.0000 C 0 0 4.8389 -9.4157 0.0000 C 0 0 5.3393 -8.7597 0.0000 C 0 0 5.9939 -8.8440 0.0000 C 0 0 5.0212 -7.9985 0.0000 C 0 0 4.2031 -7.8932 0.0000 C 0 0 3.8833 -7.1321 0.0000 N 0 0 3.0645 -7.0279 0.0000 C 0 0 2.6651 -7.5534 0.0000 O 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.7027 -8.5492 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 17 26 1 0 20 26 1 0 7 27 2 0 2 27 1 0 M END > 6630834 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 4.7545 -10.7022 0.0000 C 0 0 5.1555 -10.1780 0.0000 O 0 0 4.8389 -9.4157 0.0000 C 0 0 5.3392 -8.7597 0.0000 C 0 0 5.0212 -7.9985 0.0000 C 0 0 4.2030 -7.8931 0.0000 C 0 0 3.8833 -7.1321 0.0000 N 0 0 3.0645 -7.0279 0.0000 C 0 0 2.6651 -7.5533 0.0000 O 0 0 2.7447 -6.2669 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.7027 -8.5492 0.0000 C 0 0 4.0206 -9.3104 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 2 0 16 25 1 0 19 25 1 0 6 26 1 0 26 27 2 0 3 27 1 0 M END > 6630838 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 5.0933 -10.0248 0.0000 F 0 0 4.8389 -9.4157 0.0000 C 0 0 5.3393 -8.7597 0.0000 C 0 0 5.0212 -7.9985 0.0000 C 0 0 4.2031 -7.8932 0.0000 C 0 0 3.8833 -7.1321 0.0000 N 0 0 3.0645 -7.0279 0.0000 C 0 0 2.6651 -7.5534 0.0000 O 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.7027 -8.5492 0.0000 C 0 0 4.0206 -9.3104 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 12 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 23 24 2 0 15 24 1 0 18 24 1 0 5 25 1 0 25 26 2 0 2 26 1 0 M END > 6630840 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 3.7721 -10.5752 0.0000 C 0 0 3.5187 -9.9657 0.0000 C 0 0 2.8642 -9.8807 0.0000 O 0 0 4.0206 -9.3104 0.0000 C 0 0 4.8389 -9.4157 0.0000 C 0 0 5.3393 -8.7597 0.0000 C 0 0 5.0212 -7.9985 0.0000 C 0 0 4.2031 -7.8932 0.0000 C 0 0 3.8833 -7.1321 0.0000 N 0 0 3.0645 -7.0279 0.0000 C 0 0 2.6651 -7.5534 0.0000 O 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.7027 -8.5492 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 2 0 18 27 1 0 21 27 1 0 8 28 2 0 4 28 1 0 M END > 6630846 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0561 0.4327 0.0000 C 0 0 2.6556 0.9573 0.0000 O 0 0 3.8747 0.5387 0.0000 N 0 0 4.1928 1.3005 0.0000 C 0 0 5.0107 1.4076 0.0000 C 0 0 5.3270 2.1696 0.0000 C 0 0 4.8252 2.8245 0.0000 C 0 0 4.0072 2.7174 0.0000 C 0 0 3.6058 3.2413 0.0000 Cl 0 0 3.6909 1.9554 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 20 26 1 0 M END > 6630850 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 4.7545 -10.7023 0.0000 C 0 0 5.1555 -10.1781 0.0000 C 0 0 5.8099 -10.2634 0.0000 C 0 0 4.8389 -9.4157 0.0000 C 0 0 5.3393 -8.7597 0.0000 C 0 0 5.0212 -7.9985 0.0000 C 0 0 4.2031 -7.8932 0.0000 C 0 0 3.8833 -7.1321 0.0000 N 0 0 3.0645 -7.0279 0.0000 C 0 0 2.6651 -7.5534 0.0000 O 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.7027 -8.5492 0.0000 C 0 0 4.0206 -9.3104 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 17 26 1 0 20 26 1 0 7 27 1 0 27 28 2 0 4 28 1 0 M END > 6630852 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 4.7545 -10.7022 0.0000 C 0 0 5.1555 -10.1780 0.0000 S 0 0 4.8389 -9.4157 0.0000 C 0 0 5.3392 -8.7597 0.0000 C 0 0 5.0212 -7.9985 0.0000 C 0 0 4.2030 -7.8931 0.0000 C 0 0 3.8833 -7.1321 0.0000 N 0 0 3.0645 -7.0279 0.0000 C 0 0 2.6651 -7.5533 0.0000 O 0 0 2.7447 -6.2669 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.7027 -8.5492 0.0000 C 0 0 4.0206 -9.3104 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 2 0 16 25 1 0 19 25 1 0 6 26 1 0 26 27 2 0 3 27 1 0 M END > 6630856 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8504 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0545 0.4334 0.0000 S 0 0 3.7090 0.5188 0.0000 O 0 0 3.4559 -0.0906 0.0000 O 0 0 2.5529 1.0890 0.0000 C 0 0 2.8696 1.8508 0.0000 C 0 0 2.3683 2.5059 0.0000 C 0 0 1.5501 2.3993 0.0000 C 0 0 1.1491 2.9234 0.0000 Cl 0 0 1.2334 1.6375 0.0000 C 0 0 1.7348 0.9824 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 2 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 M END > 6630862 > 1 $$$$ SciTegic03261213302D 29 33 0 0 0 0 999 V2000 -0.9403 -4.0449 0.0000 F 0 0 -0.3680 -3.7137 0.0000 C 0 0 -0.3707 -2.8899 0.0000 C 0 0 0.3512 -2.4656 0.0000 C 0 0 1.0659 -2.8852 0.0000 C 0 0 1.0686 -3.7089 0.0000 C 0 0 0.3566 -4.1333 0.0000 C 0 0 1.8530 -3.9575 0.0000 N 0 0 2.3331 -3.3030 0.0000 N 0 0 1.8452 -2.6430 0.0000 N 0 0 2.1029 -1.8572 0.0000 C 0 0 1.5516 -1.2414 0.0000 C 0 0 1.8093 -0.4561 0.0000 C 0 0 2.6183 -0.2866 0.0000 N 0 0 3.1696 -0.9024 0.0000 C 0 0 2.9120 -1.6877 0.0000 C 0 0 2.8760 0.4992 0.0000 S 0 0 3.5232 0.6346 0.0000 O 0 0 3.3170 0.0065 0.0000 O 0 0 2.3248 1.1157 0.0000 C 0 0 1.5172 0.9471 0.0000 C 0 0 0.9653 1.5718 0.0000 C 0 0 1.2232 2.3555 0.0000 C 0 0 0.6733 2.9705 0.0000 C 0 0 0.9312 3.7541 0.0000 C 0 0 1.7388 3.9227 0.0000 C 0 0 2.2887 3.3077 0.0000 C 0 0 2.0308 2.5241 0.0000 C 0 0 2.5807 1.9091 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 2 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 23 28 1 0 28 29 2 0 20 29 1 0 M END > 6630864 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8504 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0545 0.4334 0.0000 S 0 0 3.7090 0.5188 0.0000 O 0 0 3.4559 -0.0906 0.0000 O 0 0 2.5529 1.0890 0.0000 C 0 0 2.8696 1.8508 0.0000 C 0 0 2.3683 2.5059 0.0000 C 0 0 1.5501 2.3993 0.0000 C 0 0 1.1491 2.9234 0.0000 Cl 0 0 1.2334 1.6375 0.0000 C 0 0 0.5790 1.5522 0.0000 F 0 0 1.7348 0.9824 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 2 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 2 0 20 27 1 0 M END > 6630872 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 1.4897 -6.9717 0.0000 C 0 0 1.7444 -7.5805 0.0000 C 0 0 1.2445 -8.2368 0.0000 C 0 0 0.5899 -8.1530 0.0000 Cl 0 0 1.5629 -8.9979 0.0000 C 0 0 2.3813 -9.1027 0.0000 C 0 0 2.8811 -8.4464 0.0000 C 0 0 2.5627 -7.6853 0.0000 C 0 0 3.0629 -7.0286 0.0000 S 0 0 3.7175 -7.1126 0.0000 O 0 0 3.3175 -7.6375 0.0000 O 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 2 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 2 0 18 27 1 0 21 27 1 0 M END > 6630874 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 0.0251 -8.6546 0.0000 C 0 0 0.4260 -8.1303 0.0000 C 0 0 0.1722 -7.5211 0.0000 O 0 0 1.2445 -8.2368 0.0000 C 0 0 1.5629 -8.9979 0.0000 C 0 0 2.3813 -9.1027 0.0000 C 0 0 2.8811 -8.4464 0.0000 C 0 0 2.5627 -7.6853 0.0000 C 0 0 1.7444 -7.5805 0.0000 C 0 0 3.0629 -7.0286 0.0000 S 0 0 3.7175 -7.1126 0.0000 O 0 0 3.3175 -7.6375 0.0000 O 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 8 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 2 0 19 28 1 0 22 28 1 0 M END > 6630878 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 1.3151 -10.2628 0.0000 C 0 0 1.0614 -9.6535 0.0000 C 0 0 0.4069 -9.5687 0.0000 O 0 0 1.5629 -8.9979 0.0000 C 0 0 2.3813 -9.1027 0.0000 C 0 0 2.8811 -8.4464 0.0000 C 0 0 2.5627 -7.6853 0.0000 C 0 0 1.7444 -7.5805 0.0000 C 0 0 1.2445 -8.2368 0.0000 C 0 0 3.0629 -7.0286 0.0000 S 0 0 3.7175 -7.1126 0.0000 O 0 0 3.3175 -7.6375 0.0000 O 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 2 0 19 28 1 0 22 28 1 0 M END > 6630880 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -0.5460 -7.2832 0.0000 C 0 0 0.1085 -7.3682 0.0000 O 0 0 0.4260 -8.1303 0.0000 C 0 0 0.0251 -8.6546 0.0000 O 0 0 1.2445 -8.2368 0.0000 C 0 0 1.5629 -8.9978 0.0000 C 0 0 2.3813 -9.1027 0.0000 C 0 0 2.8811 -8.4463 0.0000 C 0 0 2.5627 -7.6853 0.0000 C 0 0 1.7444 -7.5804 0.0000 C 0 0 3.0629 -7.0285 0.0000 S 0 0 3.7175 -7.1126 0.0000 O 0 0 3.3175 -7.6375 0.0000 O 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 28 29 2 0 20 29 1 0 23 29 1 0 M END > 6630882 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 3.8056 -8.4185 0.0000 C 0 0 4.2040 -7.8923 0.0000 C 0 0 5.0225 -7.9948 0.0000 C 0 0 5.5206 -7.3370 0.0000 C 0 0 5.2000 -6.5768 0.0000 C 0 0 4.3814 -6.4744 0.0000 C 0 0 3.8833 -7.1321 0.0000 C 0 0 3.0645 -7.0279 0.0000 C 0 0 2.6651 -7.5533 0.0000 O 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 2 0 16 25 1 0 19 25 1 0 M END > 6630892 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 6.5964 -8.0475 0.0000 C 0 0 6.3396 -7.4396 0.0000 C 0 0 6.7379 -6.9132 0.0000 C 0 0 6.9946 -7.5212 0.0000 C 0 0 5.5206 -7.3370 0.0000 C 0 0 5.0225 -7.9948 0.0000 C 0 0 4.2040 -7.8923 0.0000 C 0 0 3.8833 -7.1321 0.0000 C 0 0 4.3814 -6.4744 0.0000 C 0 0 5.2000 -6.5768 0.0000 C 0 0 3.0645 -7.0279 0.0000 C 0 0 2.6651 -7.5533 0.0000 O 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 8 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 2 0 19 28 1 0 22 28 1 0 M END > 6630894 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 -0.9379 -4.0432 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0561 0.4327 0.0000 C 0 0 2.6556 0.9572 0.0000 O 0 0 3.8746 0.5387 0.0000 C 0 0 4.1937 1.2995 0.0000 C 0 0 5.0120 1.4039 0.0000 C 0 0 5.5115 0.7473 0.0000 C 0 0 6.1661 0.8307 0.0000 Br 0 0 5.1926 -0.0136 0.0000 C 0 0 4.3743 -0.1178 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 19 25 1 0 M END > 6630898 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 6.5973 -8.0455 0.0000 O 0 5 6.3398 -7.4378 0.0000 N 0 3 6.7375 -6.9111 0.0000 O 0 0 5.5206 -7.3370 0.0000 C 0 0 5.0225 -7.9947 0.0000 C 0 0 4.2040 -7.8922 0.0000 C 0 0 3.8832 -7.1321 0.0000 C 0 0 4.3814 -6.4744 0.0000 C 0 0 5.2000 -6.5768 0.0000 C 0 0 3.0645 -7.0279 0.0000 C 0 0 2.6651 -7.5533 0.0000 O 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5609 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 2 0 18 27 1 0 21 27 1 0 M CHG 2 1 -1 2 1 M END > 6630904 > 1 $$$$ SciTegic03261213302D 29 33 0 0 0 0 999 V2000 -0.9403 -4.0449 0.0000 F 0 0 -0.3681 -3.7137 0.0000 C 0 0 -0.3707 -2.8899 0.0000 C 0 0 0.3512 -2.4656 0.0000 C 0 0 1.0659 -2.8852 0.0000 C 0 0 1.0686 -3.7089 0.0000 C 0 0 0.3567 -4.1333 0.0000 C 0 0 1.8531 -3.9575 0.0000 N 0 0 2.3331 -3.3030 0.0000 N 0 0 1.8452 -2.6430 0.0000 N 0 0 2.1030 -1.8573 0.0000 C 0 0 1.5516 -1.2415 0.0000 C 0 0 1.8093 -0.4561 0.0000 C 0 0 2.6182 -0.2865 0.0000 N 0 0 2.8776 0.4988 0.0000 C 0 0 3.6873 0.6674 0.0000 C 0 0 4.1274 0.1739 0.0000 O 0 0 3.9467 1.4525 0.0000 N 0 0 3.3906 2.0737 0.0000 C 0 0 3.6524 2.8560 0.0000 C 0 0 4.4703 3.0174 0.0000 C 0 0 5.0169 2.3995 0.0000 C 0 0 5.8253 2.5640 0.0000 C 0 0 6.3718 1.9461 0.0000 C 0 0 6.1100 1.1637 0.0000 C 0 0 5.3016 0.9991 0.0000 C 0 0 4.7551 1.6171 0.0000 C 0 0 3.1696 -0.9023 0.0000 C 0 0 2.9120 -1.6877 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 18 27 1 0 22 27 1 0 14 28 1 0 28 29 1 0 11 29 1 0 M END > 6630910 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 5.1029 -10.0244 0.0000 C 0 0 4.8455 -9.4166 0.0000 O 0 0 5.3425 -8.7574 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.3385 -7.4421 0.0000 C 0 0 6.7369 -6.9159 0.0000 Cl 0 0 5.5199 -7.3396 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 3 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 28 29 2 0 20 29 1 0 23 29 1 0 M END > 6630912 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1981 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.0561 0.4327 0.0000 C 0 0 3.8747 0.5387 0.0000 C 0 0 4.2751 0.0142 0.0000 O 0 0 4.1927 1.3004 0.0000 N 0 0 5.0113 1.4065 0.0000 C 0 0 5.5108 0.7499 0.0000 C 0 0 6.3292 0.8542 0.0000 C 0 0 6.7288 0.3290 0.0000 Cl 0 0 6.6481 1.6151 0.0000 C 0 0 6.1486 2.2717 0.0000 C 0 0 5.3302 2.1673 0.0000 C 0 0 4.9306 2.6927 0.0000 Cl 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 2 0 19 25 1 0 25 26 1 0 14 27 1 0 27 28 1 0 11 28 1 0 M END > 6630914 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1981 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.0561 0.4327 0.0000 C 0 0 3.8747 0.5387 0.0000 C 0 0 4.2751 0.0142 0.0000 O 0 0 4.1927 1.3004 0.0000 N 0 0 5.0113 1.4065 0.0000 C 0 0 5.5108 0.7499 0.0000 C 0 0 6.3292 0.8542 0.0000 C 0 0 6.6481 1.6151 0.0000 C 0 0 6.1486 2.2717 0.0000 C 0 0 6.4037 2.8804 0.0000 Cl 0 0 5.3302 2.1673 0.0000 C 0 0 4.9306 2.6927 0.0000 Cl 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 19 25 1 0 25 26 1 0 14 27 1 0 27 28 1 0 11 28 1 0 M END > 6630916 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1981 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.0561 0.4327 0.0000 C 0 0 3.8747 0.5387 0.0000 C 0 0 4.2751 0.0142 0.0000 O 0 0 4.1927 1.3004 0.0000 N 0 0 5.0113 1.4065 0.0000 C 0 0 5.5108 0.7499 0.0000 C 0 0 6.3292 0.8542 0.0000 C 0 0 6.6481 1.6151 0.0000 C 0 0 6.1486 2.2717 0.0000 C 0 0 5.3302 2.1673 0.0000 C 0 0 4.8304 2.8243 0.0000 C 0 0 5.0851 3.4332 0.0000 F 0 0 4.1758 2.7407 0.0000 F 0 0 4.4306 3.3494 0.0000 F 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 14 29 1 0 29 30 1 0 11 30 1 0 M END > 6630918 > 1 $$$$ SciTegic03261213302D 32 36 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1981 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.0561 0.4327 0.0000 C 0 0 3.8747 0.5387 0.0000 C 0 0 4.2751 0.0142 0.0000 O 0 0 4.1927 1.3004 0.0000 N 0 0 5.0113 1.4065 0.0000 C 0 0 5.3302 2.1673 0.0000 C 0 0 6.1486 2.2717 0.0000 C 0 0 6.6481 1.6151 0.0000 C 0 0 6.3292 0.8542 0.0000 C 0 0 5.5108 0.7499 0.0000 C 0 0 3.6917 1.9565 0.0000 C 0 0 4.0083 2.7185 0.0000 C 0 0 3.5067 3.3734 0.0000 C 0 0 2.6887 3.2667 0.0000 C 0 0 2.3722 2.5048 0.0000 C 0 0 2.8737 1.8498 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 19 24 1 0 18 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 25 30 1 0 14 31 1 0 31 32 1 0 11 32 1 0 M END > 6630920 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1981 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.0561 0.4327 0.0000 C 0 0 3.8747 0.5387 0.0000 C 0 0 4.2751 0.0142 0.0000 O 0 0 4.1927 1.3004 0.0000 N 0 0 5.0113 1.4065 0.0000 C 0 0 5.3302 2.1673 0.0000 C 0 0 6.1486 2.2717 0.0000 C 0 0 6.6481 1.6151 0.0000 C 0 0 6.3292 0.8542 0.0000 C 0 0 5.5108 0.7499 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 19 24 1 0 14 25 1 0 25 26 1 0 11 26 1 0 M END > 6630926 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1981 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.0561 0.4327 0.0000 C 0 0 3.8747 0.5387 0.0000 C 0 0 4.2751 0.0142 0.0000 O 0 0 4.1927 1.3004 0.0000 N 0 0 5.0113 1.4065 0.0000 C 0 0 5.3302 2.1673 0.0000 C 0 0 6.1486 2.2717 0.0000 C 0 0 6.6481 1.6151 0.0000 C 0 0 6.3292 0.8542 0.0000 C 0 0 5.5108 0.7499 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 14 25 1 0 25 26 1 0 11 26 1 0 M END > 6630952 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 6.7370 -6.9159 0.0000 C 0 0 6.3386 -7.4421 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7575 0.0000 C 0 0 5.0218 -7.9974 0.0000 C 0 0 4.2030 -7.8932 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2827 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 17 26 1 0 20 26 1 0 6 27 2 0 2 27 1 0 M END > 6630954 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 6.7370 -6.9159 0.0000 C 0 0 6.3386 -7.4421 0.0000 C 0 0 6.6592 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 6.4176 -9.4681 0.0000 C 0 0 5.3425 -8.7575 0.0000 C 0 0 5.0218 -7.9974 0.0000 C 0 0 4.2031 -7.8932 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2827 -6.6067 0.0000 O 0 0 3.0645 -7.0280 0.0000 C 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5200 -7.3396 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 2 0 18 27 1 0 21 27 1 0 7 28 2 0 2 28 1 0 M END > 6630956 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 5.6000 -6.0528 0.0000 C 0 0 5.2008 -6.5784 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 6.3386 -7.4421 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7575 0.0000 C 0 0 4.9441 -9.2836 0.0000 C 0 0 5.0218 -7.9974 0.0000 C 0 0 4.2030 -7.8932 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2827 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 3 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 28 29 2 0 20 29 1 0 23 29 1 0 M END > 6630958 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 6.5782 -6.1752 0.0000 C 0 0 6.8354 -6.7830 0.0000 O 0 0 6.3385 -7.4421 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7574 0.0000 C 0 0 4.8455 -9.4166 0.0000 O 0 0 5.1029 -10.0244 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 28 29 2 0 20 29 1 0 23 29 1 0 9 30 2 0 3 30 1 0 M END > 6630964 > 1 $$$$ SciTegic03261213302D 32 35 0 0 0 0 999 V2000 6.9110 -5.4959 0.0000 C 0 0 6.5136 -6.0228 0.0000 C 0 0 6.8355 -6.7830 0.0000 O 0 0 6.3386 -7.4421 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7575 0.0000 C 0 0 4.8455 -9.4166 0.0000 O 0 0 5.1674 -10.1767 0.0000 C 0 0 4.7700 -10.7037 0.0000 C 0 0 5.0218 -7.9974 0.0000 C 0 0 4.2030 -7.8932 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2827 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 7 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 19 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 27 29 2 0 29 30 1 0 30 31 2 0 22 31 1 0 25 31 1 0 11 32 2 0 4 32 1 0 M END > 6630966 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 6.5782 -6.1752 0.0000 C 0 0 6.8354 -6.7830 0.0000 O 0 0 6.3385 -7.4421 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7574 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 2 0 18 27 1 0 21 27 1 0 7 28 2 0 3 28 1 0 M END > 6630970 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 7.8761 -7.7763 0.0000 C 0 0 7.4784 -8.3030 0.0000 O 0 0 6.6591 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7574 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 6.3385 -7.4421 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 17 26 1 0 20 26 1 0 6 27 1 0 27 28 2 0 3 28 1 0 M END > 6630972 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 5.1029 -10.0244 0.0000 C 0 0 4.8455 -9.4166 0.0000 O 0 0 5.3425 -8.7574 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.3385 -7.4421 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 2 0 19 28 1 0 22 28 1 0 M END > 6630974 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 8.6308 -7.7249 0.0000 C 0 0 7.9757 -7.6442 0.0000 C 0 0 7.4784 -8.3030 0.0000 O 0 0 6.6591 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7574 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 6.3385 -7.4421 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 2 0 18 27 1 0 21 27 1 0 7 28 1 0 28 29 2 0 4 29 1 0 M END > 6630976 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 4.7700 -10.7037 0.0000 C 0 0 5.1674 -10.1767 0.0000 C 0 0 4.8455 -9.4166 0.0000 O 0 0 5.3425 -8.7574 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.3385 -7.4421 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 28 29 2 0 20 29 1 0 23 29 1 0 M END > 6630978 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 4.7700 -10.7037 0.0000 C 0 0 5.1674 -10.1767 0.0000 O 0 0 4.8455 -9.4166 0.0000 C 0 0 4.1904 -9.3358 0.0000 O 0 0 5.3425 -8.7574 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.3385 -7.4421 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 15 20 1 0 18 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 28 29 1 0 29 30 2 0 21 30 1 0 24 30 1 0 M END > 6630982 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 6.9110 -5.4959 0.0000 C 0 0 6.5136 -6.0228 0.0000 O 0 0 6.8354 -6.7830 0.0000 C 0 0 7.4905 -6.8638 0.0000 O 0 0 6.3385 -7.4421 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7574 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 28 29 2 0 20 29 1 0 23 29 1 0 9 30 2 0 5 30 1 0 M END > 6630984 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 7.7335 -8.9150 0.0000 C 0 0 7.4779 -8.3064 0.0000 O 0 0 6.6591 -8.2022 0.0000 C 0 0 6.3385 -7.4421 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.3425 -8.7574 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 4.8455 -9.4166 0.0000 N 0 3 5.1029 -10.0244 0.0000 O 0 0 4.1904 -9.3358 0.0000 O 0 5 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 17 26 1 0 20 26 1 0 6 27 1 0 27 28 2 0 3 28 1 0 27 29 1 0 29 30 2 0 29 31 1 0 M CHG 2 29 1 31 -1 M END > 6630988 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 4.9441 -9.2836 0.0000 C 0 0 5.3425 -8.7575 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.3386 -7.4421 0.0000 C 0 0 5.5200 -7.3396 0.0000 C 0 0 5.0218 -7.9974 0.0000 C 0 0 4.2031 -7.8932 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2827 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 6.8355 -6.7830 0.0000 N 0 3 6.5782 -6.1752 0.0000 O 0 0 7.4905 -6.8638 0.0000 O 0 5 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 2 0 18 27 1 0 21 27 1 0 5 28 1 0 28 29 2 0 28 30 1 0 M CHG 2 28 1 30 -1 M END > 6630990 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 4.9441 -9.2836 0.0000 C 0 0 5.3425 -8.7575 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.3386 -7.4421 0.0000 C 0 0 5.5200 -7.3396 0.0000 C 0 0 5.0218 -7.9974 0.0000 C 0 0 4.2031 -7.8932 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2827 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 7.4784 -8.3031 0.0000 N 0 3 7.8761 -7.7763 0.0000 O 0 0 7.7359 -8.9108 0.0000 O 0 5 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 2 0 18 27 1 0 21 27 1 0 4 28 1 0 28 29 2 0 28 30 1 0 M CHG 2 28 1 30 -1 M END > 6630992 > 1 $$$$ SciTegic03261213302D 29 33 0 0 0 0 999 V2000 5.4564 -3.4939 0.0000 C 0 0 4.7984 -3.4416 0.0000 C 0 0 4.4437 -2.6968 0.0000 C 0 0 3.6213 -2.6314 0.0000 C 0 0 3.1555 -3.3092 0.0000 C 0 0 3.5082 -4.0560 0.0000 C 0 0 4.3307 -4.1213 0.0000 C 0 0 2.3301 -3.3053 0.0000 N 0 0 1.8504 -3.9583 0.0000 N 0 0 1.0675 -3.7097 0.0000 C 0 0 0.3567 -4.1327 0.0000 C 0 0 -0.3664 -3.7133 0.0000 C 0 0 -0.3682 -2.8904 0.0000 C 0 0 -1.0854 -2.4818 0.0000 N 0 0 -1.0908 -1.6563 0.0000 C 0 0 -0.5211 -1.3229 0.0000 O 0 0 -1.8080 -1.2478 0.0000 C 0 0 -2.5255 -1.6694 0.0000 C 0 0 -3.2393 -1.2591 0.0000 C 0 0 -3.2361 -0.4269 0.0000 C 0 0 -2.5236 -0.0140 0.0000 C 0 0 -2.5254 0.8096 0.0000 N 0 0 -1.8129 1.2225 0.0000 C 0 0 -1.0990 0.8122 0.0000 C 0 0 -1.0973 -0.0113 0.0000 C 0 0 -1.8097 -0.4243 0.0000 C 0 0 0.3523 -2.4681 0.0000 C 0 0 1.0654 -2.8874 0.0000 C 0 0 1.8470 -2.6347 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 17 26 1 0 21 26 1 0 13 27 2 0 27 28 1 0 10 28 1 0 28 29 2 0 8 29 1 0 M END > 6634064 > 1 $$$$ SciTegic03261213302D 30 34 0 0 0 0 999 V2000 5.9041 -4.1050 0.0000 C 0 0 5.6212 -3.5087 0.0000 O 0 0 4.7984 -3.4416 0.0000 C 0 0 4.4437 -2.6968 0.0000 C 0 0 3.6213 -2.6314 0.0000 C 0 0 3.1555 -3.3092 0.0000 C 0 0 3.5082 -4.0560 0.0000 C 0 0 4.3307 -4.1213 0.0000 C 0 0 2.3301 -3.3053 0.0000 N 0 0 1.8504 -3.9583 0.0000 N 0 0 1.0675 -3.7097 0.0000 C 0 0 0.3567 -4.1327 0.0000 C 0 0 -0.3664 -3.7133 0.0000 C 0 0 -0.3682 -2.8904 0.0000 C 0 0 -1.0854 -2.4818 0.0000 N 0 0 -1.0908 -1.6563 0.0000 C 0 0 -0.5211 -1.3229 0.0000 O 0 0 -1.8080 -1.2478 0.0000 C 0 0 -2.5255 -1.6694 0.0000 C 0 0 -3.2393 -1.2591 0.0000 C 0 0 -3.2361 -0.4269 0.0000 C 0 0 -2.5236 -0.0140 0.0000 C 0 0 -2.5254 0.8096 0.0000 N 0 0 -1.8129 1.2225 0.0000 C 0 0 -1.0990 0.8122 0.0000 C 0 0 -1.0973 -0.0113 0.0000 C 0 0 -1.8097 -0.4243 0.0000 C 0 0 0.3523 -2.4681 0.0000 C 0 0 1.0654 -2.8874 0.0000 C 0 0 1.8470 -2.6347 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 18 27 1 0 22 27 1 0 14 28 2 0 28 29 1 0 11 29 1 0 29 30 2 0 9 30 1 0 M END > 6634066 > 1 $$$$ SciTegic03261213302D 27 30 0 0 1 0 999 V2000 1.6689 -5.2383 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9841 -5.8636 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 5.3399 -5.4122 0.0000 C 0 0 5.6006 -6.1950 0.0000 C 0 0 5.0530 -6.8121 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.6982 -7.2650 0.0000 C 0 0 3.0513 -7.1336 0.0000 O 0 0 3.9601 -8.0478 0.0000 N 0 0 3.4786 -8.7090 0.0000 C 0 0 3.9706 -9.3712 0.0000 C 0 0 4.7525 -9.1078 0.0000 C 0 0 4.7436 -8.2829 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 14 18 1 0 2 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 M END > 6645332 > 1 $$$$ SciTegic03261213302D 31 34 0 0 1 0 999 V2000 3.4800 -3.8848 0.0000 C 0 0 3.1540 -3.3109 0.0000 C 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 4.3976 -2.6049 0.0000 N 0 0 4.8157 -1.8931 0.0000 C 0 0 5.6411 -1.8987 0.0000 C 0 0 5.9669 -2.4727 0.0000 O 0 0 6.0591 -1.1870 0.0000 N 0 0 6.8845 -1.1926 0.0000 C 0 0 7.3034 -0.4819 0.0000 C 0 0 8.1284 -0.4893 0.0000 C 0 0 8.5345 -1.2073 0.0000 C 0 0 8.1156 -1.9181 0.0000 C 0 0 7.2907 -1.9108 0.0000 C 0 0 4.4081 -1.1753 0.0000 C 0 0 3.5831 -1.1683 0.0000 C 0 0 3.1767 -0.4503 0.0000 C 0 0 3.5952 0.2606 0.0000 C 0 0 3.2701 0.8350 0.0000 F 0 0 4.4203 0.2536 0.0000 C 0 0 4.8266 -0.4644 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 6 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 16 22 1 0 2 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 25 30 1 0 30 31 2 0 23 31 1 0 M END > 6656698 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 5.2763 -8.6044 0.0000 C 0 0 5.0208 -7.9962 0.0000 C 0 0 4.2022 -7.8920 0.0000 O 0 0 3.8826 -7.1311 0.0000 C 0 0 4.2818 -6.6058 0.0000 O 0 0 3.0639 -7.0270 0.0000 C 0 0 2.7444 -6.2661 0.0000 N 0 0 1.9263 -6.1609 0.0000 C 0 0 1.6085 -5.3998 0.0000 C 0 0 2.1073 -4.7465 0.0000 C 0 0 2.9267 -4.8493 0.0000 C 0 0 3.2445 -5.6104 0.0000 C 0 0 1.8483 -3.9629 0.0000 N 0 0 2.3296 -3.2914 0.0000 N 0 0 1.8486 -2.6397 0.0000 N 0 0 1.0666 -2.8902 0.0000 C 0 0 0.3549 -2.4690 0.0000 C 0 0 -0.3670 -2.8898 0.0000 C 0 0 -0.3672 -3.7118 0.0000 C 0 0 0.3545 -4.1330 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 -1.0843 -2.4819 0.0000 C 0 0 -1.0890 -1.8220 0.0000 F 0 0 -1.6534 -2.8156 0.0000 F 0 0 -1.6580 -2.1559 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 12 1 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 18 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 M END > 6658154 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 5.5984 -6.0507 0.0000 C 0 0 5.2000 -6.5768 0.0000 C 0 0 5.5206 -7.3370 0.0000 C 0 0 5.0225 -7.9948 0.0000 C 0 0 4.2040 -7.8923 0.0000 C 0 0 3.8056 -8.4185 0.0000 C 0 0 3.8833 -7.1321 0.0000 C 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.3814 -6.4744 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 12 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 23 24 2 0 15 24 1 0 18 24 1 0 7 25 2 0 2 25 1 0 M END > 6658158 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -1.6533 -3.7907 0.0000 F 0 0 -1.0830 -4.1228 0.0000 C 0 0 -1.0855 -4.7828 0.0000 F 0 0 -1.6558 -4.4506 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.0560 0.4327 0.0000 C 0 0 3.8746 0.5386 0.0000 C 0 0 4.2751 0.0141 0.0000 O 0 0 4.1927 1.3004 0.0000 O 0 0 5.0112 1.4065 0.0000 C 0 0 5.3292 2.1682 0.0000 C 0 0 6.1473 2.2754 0.0000 C 0 0 6.4635 3.0372 0.0000 C 0 0 5.9617 3.6921 0.0000 C 0 0 5.1437 3.5851 0.0000 C 0 0 4.8274 2.8231 0.0000 C 0 0 3.2399 -0.9839 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 17 29 1 0 29 30 1 0 14 30 1 0 M END > 6658160 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 7.7182 -7.0366 0.0000 C 0 0 7.9757 -7.6442 0.0000 C 0 0 8.6308 -7.7249 0.0000 O 0 0 7.4784 -8.3030 0.0000 N 0 0 6.6591 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7574 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 6.3385 -7.4421 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 2 0 19 28 1 0 22 28 1 0 8 29 1 0 29 30 2 0 5 30 1 0 M END > 6658164 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 -0.9379 -4.0432 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.0561 0.4327 0.0000 C 0 0 3.8746 0.5387 0.0000 C 0 0 4.1937 1.2995 0.0000 C 0 0 3.7940 1.8248 0.0000 Cl 0 0 5.0120 1.4039 0.0000 C 0 0 5.5115 0.7473 0.0000 C 0 0 5.1926 -0.0136 0.0000 C 0 0 4.3743 -0.1178 0.0000 C 0 0 4.1192 -0.7266 0.0000 Cl 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 16 22 1 0 22 23 1 0 14 24 1 0 24 25 1 0 11 25 1 0 M END > 6658166 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1981 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3290 0.0000 N 0 0 3.0561 0.4327 0.0000 C 0 0 3.8747 0.5387 0.0000 C 0 0 4.2751 0.0142 0.0000 O 0 0 4.1927 1.3004 0.0000 N 0 0 5.0113 1.4065 0.0000 N 0 0 5.3292 2.1682 0.0000 C 0 0 4.9287 2.6929 0.0000 O 0 0 6.1479 2.2743 0.0000 C 0 0 6.4668 3.0351 0.0000 C 0 0 7.2851 3.1395 0.0000 C 0 0 7.7847 2.4828 0.0000 C 0 0 7.4658 1.7220 0.0000 C 0 0 6.6474 1.6177 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 14 28 1 0 28 29 1 0 11 29 1 0 M END > 6658170 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -1.6533 -3.7907 0.0000 F 0 0 -1.0830 -4.1229 0.0000 C 0 0 -1.0855 -4.7828 0.0000 F 0 0 -1.6558 -4.4506 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1981 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.0561 0.4327 0.0000 C 0 0 3.8747 0.5387 0.0000 C 0 0 4.2751 0.0142 0.0000 O 0 0 4.1927 1.3004 0.0000 O 0 0 5.0113 1.4065 0.0000 C 0 0 5.3302 2.1673 0.0000 C 0 0 6.1486 2.2717 0.0000 C 0 0 6.6481 1.6151 0.0000 C 0 0 6.3292 0.8542 0.0000 C 0 0 5.5108 0.7499 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 22 27 1 0 17 28 1 0 28 29 1 0 14 29 1 0 M END > 6658176 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 -1.6532 -3.7907 0.0000 F 0 0 -1.0828 -4.1228 0.0000 C 0 0 -1.0855 -4.7828 0.0000 F 0 0 -1.6557 -4.4506 0.0000 F 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0676 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8470 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6039 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.0560 0.4326 0.0000 C 0 0 3.8747 0.5385 0.0000 C 0 0 4.2751 0.0140 0.0000 O 0 0 4.1926 1.3003 0.0000 N 0 0 5.0111 1.4064 0.0000 N 0 0 5.3292 2.1680 0.0000 C 0 0 4.9287 2.6927 0.0000 O 0 0 6.1477 2.2741 0.0000 C 0 0 6.5324 2.9959 0.0000 O 0 0 7.3430 2.8422 0.0000 C 0 0 7.4472 2.0239 0.0000 C 0 0 6.7012 1.6717 0.0000 C 0 0 3.2398 -0.9839 0.0000 C 0 0 2.9236 -1.7459 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 25 29 2 0 17 30 1 0 30 31 1 0 14 31 1 0 M END > 6658182 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -0.9379 -4.0432 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.0561 0.4327 0.0000 C 0 0 3.8746 0.5387 0.0000 C 0 0 4.2751 0.0141 0.0000 O 0 0 4.1927 1.3004 0.0000 N 0 0 5.0112 1.4065 0.0000 N 0 0 5.3292 2.1682 0.0000 C 0 0 4.9287 2.6929 0.0000 O 0 0 6.1478 2.2743 0.0000 C 0 0 6.5326 2.9961 0.0000 O 0 0 7.3432 2.8424 0.0000 C 0 0 7.4474 2.0240 0.0000 C 0 0 6.7014 1.6719 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 22 26 2 0 14 27 1 0 27 28 1 0 11 28 1 0 M END > 6658184 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 7.0537 -6.6849 0.0000 C 0 0 7.0417 -7.3448 0.0000 C 0 0 6.3209 -7.7442 0.0000 C 0 0 6.2184 -8.5628 0.0000 N 0 0 5.4082 -8.7183 0.0000 N 0 0 5.0218 -7.9974 0.0000 C 0 0 4.2031 -7.8932 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2827 -6.6067 0.0000 O 0 0 3.0645 -7.0280 0.0000 C 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 C 0 0 -1.0896 -1.8216 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 5.5740 -7.3938 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 22 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 6 30 1 0 3 30 1 0 M END > 6658186 > 1 $$$$ SciTegic03261213302D 32 36 0 0 0 0 999 V2000 -0.9379 -4.0432 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.0561 0.4327 0.0000 C 0 0 3.8746 0.5387 0.0000 C 0 0 4.2751 0.0141 0.0000 O 0 0 4.1927 1.3004 0.0000 N 0 0 5.0107 1.4077 0.0000 C 0 0 5.3269 2.1696 0.0000 C 0 0 4.8251 2.8245 0.0000 N 0 0 4.0072 2.7173 0.0000 C 0 0 3.6909 1.9554 0.0000 C 0 0 5.1415 3.5868 0.0000 C 0 0 5.9595 3.6952 0.0000 C 0 0 6.2745 4.4577 0.0000 C 0 0 5.7717 5.1117 0.0000 C 0 0 6.0237 5.7218 0.0000 F 0 0 4.9538 5.0034 0.0000 C 0 0 4.6388 4.2409 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 18 23 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 24 30 1 0 14 31 1 0 31 32 1 0 11 32 1 0 M END > 6658192 > 1 $$$$ SciTegic03261213302D 32 36 0 0 0 0 999 V2000 4.2826 -6.6066 0.0000 O 0 0 3.8832 -7.1321 0.0000 C 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 5.0217 -7.9973 0.0000 C 0 0 5.3415 -8.7583 0.0000 C 0 0 6.1598 -8.8636 0.0000 C 0 0 6.4777 -9.6249 0.0000 C 0 0 5.9773 -10.2809 0.0000 C 0 0 5.1592 -10.1756 0.0000 C 0 0 4.8412 -9.4143 0.0000 C 0 0 5.5212 -7.3401 0.0000 C 0 0 6.3398 -7.4428 0.0000 C 0 0 6.8381 -6.7853 0.0000 C 0 0 6.5178 -6.0250 0.0000 C 0 0 5.6992 -5.9223 0.0000 C 0 0 5.2010 -6.5798 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 2 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 20 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 27 32 1 0 M END > 6658198 > 1 $$$$ SciTegic03261213302D 33 37 0 0 0 0 999 V2000 -0.9379 -4.0432 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.0561 0.4327 0.0000 C 0 0 3.8746 0.5387 0.0000 C 0 0 4.2751 0.0141 0.0000 O 0 0 4.1927 1.3004 0.0000 N 0 0 5.0112 1.4065 0.0000 C 0 0 5.3292 2.1682 0.0000 C 0 0 6.1473 2.2754 0.0000 C 0 0 6.4635 3.0373 0.0000 C 0 0 5.9617 3.6922 0.0000 C 0 0 5.1437 3.5851 0.0000 C 0 0 4.8275 2.8231 0.0000 C 0 0 5.5121 0.7504 0.0000 C 0 0 6.3305 0.8549 0.0000 C 0 0 6.8303 0.1985 0.0000 C 0 0 6.5117 -0.5625 0.0000 C 0 0 5.6933 -0.6670 0.0000 C 0 0 5.1936 -0.0106 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 19 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 26 31 1 0 14 32 1 0 32 33 1 0 11 33 1 0 M END > 6658202 > 1 $$$$ SciTegic03261213302D 32 36 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.0561 0.4327 0.0000 C 0 0 3.8747 0.5387 0.0000 C 0 0 4.2752 0.0142 0.0000 O 0 0 4.1928 1.3005 0.0000 N 0 0 5.0113 1.4066 0.0000 C 0 0 5.5109 0.7499 0.0000 C 0 0 6.3293 0.8542 0.0000 C 0 0 6.6481 1.6151 0.0000 C 0 0 6.1486 2.2717 0.0000 C 0 0 5.3302 2.1674 0.0000 C 0 0 4.8305 2.8243 0.0000 N 0 0 4.0119 2.7214 0.0000 C 0 0 3.5134 3.3788 0.0000 C 0 0 3.8335 4.1392 0.0000 O 0 0 4.6521 4.2422 0.0000 C 0 0 5.1505 3.5848 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 25 30 1 0 14 31 1 0 31 32 1 0 11 32 1 0 M END > 6658206 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 7.8761 -7.7763 0.0000 C 0 0 7.4784 -8.3030 0.0000 C 0 0 7.7358 -8.9108 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7574 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 6.3385 -7.4421 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 7 27 1 0 27 28 2 0 4 28 1 0 M END > 6658212 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 7.7335 -8.9150 0.0000 C 0 0 7.4780 -8.3064 0.0000 O 0 0 6.6591 -8.2022 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 5.3425 -8.7574 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 6.3385 -7.4421 0.0000 C 0 0 6.8354 -6.7830 0.0000 O 0 0 6.5782 -6.1752 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 17 26 1 0 20 26 1 0 6 27 1 0 27 28 2 0 3 28 1 0 28 29 1 0 29 30 1 0 M END > 6658216 > 1 $$$$ SciTegic03261213302D 32 35 0 0 0 0 999 V2000 2.8642 -9.8806 0.0000 C 0 0 3.5187 -9.9657 0.0000 O 0 0 4.0206 -9.3103 0.0000 C 0 0 4.8388 -9.4157 0.0000 C 0 0 5.3392 -8.7597 0.0000 C 0 0 5.0212 -7.9985 0.0000 C 0 0 5.5232 -7.3432 0.0000 O 0 0 6.1776 -7.4283 0.0000 C 0 0 4.2030 -7.8931 0.0000 C 0 0 3.7027 -8.5492 0.0000 C 0 0 3.8832 -7.1321 0.0000 C 0 0 4.2826 -6.6066 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 C 0 0 -1.0896 -1.8217 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 2 0 3 10 1 0 9 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 25 29 1 0 29 30 1 0 29 31 1 0 29 32 1 0 M END > 6658220 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 9.0144 -8.6414 0.0000 C 0 0 8.6167 -9.1681 0.0000 O 0 0 7.7974 -9.0673 0.0000 C 0 0 7.2994 -9.7250 0.0000 C 0 0 6.4808 -9.6225 0.0000 C 0 0 6.1602 -8.8623 0.0000 C 0 0 6.6583 -8.2046 0.0000 C 0 0 7.4769 -8.3071 0.0000 C 0 0 5.3414 -8.7582 0.0000 C 0 0 4.9421 -9.2836 0.0000 O 0 0 5.0218 -7.9972 0.0000 N 0 0 4.2029 -7.8930 0.0000 N 0 0 3.8833 -7.1320 0.0000 C 0 0 4.2826 -6.6066 0.0000 O 0 0 3.0644 -7.0278 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9265 -6.1616 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9271 -4.8496 0.0000 C 0 0 3.2451 -5.6109 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9394 -2.5609 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 19 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 27 29 2 0 29 30 1 0 30 31 2 0 22 31 1 0 25 31 1 0 M END > 6658224 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 9.0144 -8.6414 0.0000 C 0 0 8.6167 -9.1681 0.0000 O 0 0 7.7974 -9.0673 0.0000 C 0 0 7.2994 -9.7250 0.0000 C 0 0 6.4808 -9.6225 0.0000 C 0 0 6.1602 -8.8623 0.0000 C 0 0 6.6583 -8.2046 0.0000 C 0 0 7.4769 -8.3071 0.0000 C 0 0 5.3414 -8.7582 0.0000 C 0 0 4.9421 -9.2836 0.0000 O 0 0 5.0218 -7.9972 0.0000 N 0 0 4.2029 -7.8930 0.0000 N 0 0 3.8833 -7.1320 0.0000 C 0 0 4.2826 -6.6066 0.0000 O 0 0 3.0644 -7.0278 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9265 -6.1616 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9271 -4.8496 0.0000 C 0 0 3.2451 -5.6109 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9394 -2.5609 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 19 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 27 29 2 0 29 30 1 0 30 31 2 0 22 31 1 0 25 31 1 0 M END > 6658226 > 1 $$$$ SciTegic03261213302D 31 35 0 0 0 0 999 V2000 -1.6520 -3.7905 0.0000 F 0 0 -1.0820 -4.1224 0.0000 C 0 0 -1.0845 -4.7821 0.0000 F 0 0 -1.6545 -4.4501 0.0000 F 0 0 -0.3658 -3.7129 0.0000 C 0 0 -0.3678 -2.8911 0.0000 C 0 0 0.3528 -2.4685 0.0000 C 0 0 1.0655 -2.8876 0.0000 C 0 0 1.0675 -3.7094 0.0000 C 0 0 0.3569 -4.1321 0.0000 C 0 0 1.8498 -3.9581 0.0000 N 0 0 2.3293 -3.3054 0.0000 N 0 0 1.8466 -2.6351 0.0000 N 0 0 2.1038 -1.8512 0.0000 C 0 0 1.6035 -1.1992 0.0000 C 0 0 1.9197 -0.4376 0.0000 C 0 0 2.7372 -0.3305 0.0000 N 0 0 3.0550 0.4309 0.0000 C 0 0 3.8733 0.5368 0.0000 C 0 0 4.2736 0.0125 0.0000 O 0 0 4.1911 1.2982 0.0000 N 0 0 3.7571 1.9925 0.0000 C 0 0 4.2855 2.6063 0.0000 C 0 0 5.0463 2.2980 0.0000 C 0 0 5.7873 2.6648 0.0000 C 0 0 6.4755 2.1911 0.0000 C 0 0 6.4142 1.3716 0.0000 C 0 0 5.6631 1.0057 0.0000 C 0 0 4.9849 1.4785 0.0000 C 0 0 3.2388 -0.9850 0.0000 C 0 0 2.9227 -1.7466 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 17 30 1 0 30 31 1 0 14 31 1 0 M END > 6658228 > 1 $$$$ SciTegic03261213302D 32 36 0 0 1 0 999 V2000 2.8107 -8.7132 0.0000 C 0 0 3.4707 -8.7077 0.0000 C 0 0 3.9526 -9.3590 0.0000 C 0 0 4.7346 -9.1075 0.0000 C 0 0 5.4469 -9.5278 0.0000 C 0 0 6.1685 -9.1060 0.0000 C 0 0 6.1676 -8.2838 0.0000 C 0 0 5.4452 -7.8634 0.0000 C 0 0 4.7337 -8.2853 0.0000 C 0 0 3.9512 -8.0354 0.0000 N 0 0 3.6910 -7.2536 0.0000 C 0 0 4.1293 -6.7600 0.0000 O 0 0 2.8826 -7.0872 0.0000 C 0 0 2.6218 -6.3040 0.0000 N 0 0 1.8140 -6.1366 0.0000 C 0 0 1.5550 -5.3532 0.0000 C 0 0 2.1040 -4.7374 0.0000 C 0 0 2.9118 -4.9047 0.0000 C 0 0 3.1708 -5.6880 0.0000 C 0 0 1.8449 -3.9536 0.0000 N 0 0 2.3304 -3.2939 0.0000 N 0 0 1.8498 -2.6416 0.0000 N 0 0 1.0673 -2.8914 0.0000 C 0 0 0.3558 -2.4696 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3674 -3.7122 0.0000 C 0 0 0.3542 -4.1341 0.0000 C 0 0 1.0665 -3.7136 0.0000 C 0 0 -1.0838 -2.4813 0.0000 C 0 0 -1.0880 -1.8213 0.0000 F 0 0 -1.6533 -2.8148 0.0000 F 0 0 -1.6573 -2.1549 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 2 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 25 29 1 0 29 30 1 0 29 31 1 0 29 32 1 0 M END > 6658232 > 1 $$$$ SciTegic03261213302D 29 33 0 0 1 0 999 V2000 2.8107 -8.7132 0.0000 C 0 0 3.4707 -8.7077 0.0000 C 0 0 3.9526 -9.3590 0.0000 C 0 0 4.7346 -9.1075 0.0000 C 0 0 5.4469 -9.5278 0.0000 C 0 0 6.1685 -9.1060 0.0000 C 0 0 6.1676 -8.2838 0.0000 C 0 0 5.4452 -7.8634 0.0000 C 0 0 4.7337 -8.2853 0.0000 C 0 0 3.9512 -8.0354 0.0000 N 0 0 3.6910 -7.2536 0.0000 C 0 0 4.1293 -6.7600 0.0000 O 0 0 2.8826 -7.0872 0.0000 C 0 0 2.6218 -6.3040 0.0000 N 0 0 1.8140 -6.1366 0.0000 C 0 0 1.5550 -5.3532 0.0000 C 0 0 2.1040 -4.7374 0.0000 C 0 0 2.9118 -4.9047 0.0000 C 0 0 3.1708 -5.6880 0.0000 C 0 0 1.8449 -3.9536 0.0000 N 0 0 2.3304 -3.2939 0.0000 N 0 0 1.8498 -2.6416 0.0000 N 0 0 1.0673 -2.8914 0.0000 C 0 0 0.3558 -2.4696 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.9385 -2.5607 0.0000 C 0 0 -0.3674 -3.7122 0.0000 C 0 0 0.3542 -4.1341 0.0000 C 0 0 1.0665 -3.7136 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 2 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 28 29 2 0 20 29 1 0 23 29 1 0 M END > 6658234 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 -1.6532 -3.7907 0.0000 F 0 0 -1.0828 -4.1228 0.0000 C 0 0 -1.0854 -4.7828 0.0000 F 0 0 -1.6556 -4.4506 0.0000 F 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0676 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8470 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6039 -1.1982 0.0000 C 0 0 1.9201 -0.4363 0.0000 C 0 0 2.7381 -0.3292 0.0000 N 0 0 3.0560 0.4326 0.0000 C 0 0 3.8746 0.5385 0.0000 C 0 0 4.2751 0.0140 0.0000 O 0 0 4.1926 1.3003 0.0000 N 0 0 5.0111 1.4064 0.0000 C 0 0 5.3292 2.1680 0.0000 C 0 0 6.1477 2.2741 0.0000 C 0 0 6.4666 3.0348 0.0000 C 0 0 7.2849 3.1392 0.0000 C 0 0 7.7844 2.4826 0.0000 C 0 0 7.4656 1.7218 0.0000 C 0 0 6.6472 1.6175 0.0000 C 0 0 3.2398 -0.9839 0.0000 C 0 0 2.9236 -1.7459 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 17 30 1 0 30 31 1 0 14 31 1 0 M END > 6658236 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -0.9377 -4.0432 0.0000 F 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0676 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8470 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6039 -1.1982 0.0000 C 0 0 1.9201 -0.4363 0.0000 C 0 0 2.7381 -0.3292 0.0000 N 0 0 3.0560 0.4326 0.0000 C 0 0 3.8746 0.5385 0.0000 C 0 0 4.2751 0.0140 0.0000 O 0 0 4.1926 1.3003 0.0000 N 0 0 5.0111 1.4064 0.0000 C 0 0 5.3292 2.1680 0.0000 C 0 0 6.1477 2.2741 0.0000 C 0 0 6.4666 3.0348 0.0000 C 0 0 7.2849 3.1392 0.0000 C 0 0 7.7844 2.4826 0.0000 C 0 0 7.4656 1.7218 0.0000 C 0 0 6.6472 1.6175 0.0000 C 0 0 3.2398 -0.9839 0.0000 C 0 0 2.9236 -1.7459 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 14 27 1 0 27 28 1 0 11 28 1 0 M END > 6658240 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 4.9278 -11.4435 0.0000 C 0 0 4.6704 -10.8358 0.0000 C 0 0 5.1674 -10.1767 0.0000 O 0 0 4.8455 -9.4166 0.0000 C 0 0 4.1904 -9.3358 0.0000 O 0 0 5.3425 -8.7574 0.0000 C 0 0 6.1611 -8.8599 0.0000 C 0 0 6.6591 -8.2022 0.0000 C 0 0 6.3385 -7.4421 0.0000 C 0 0 5.5199 -7.3396 0.0000 C 0 0 5.0218 -7.9973 0.0000 C 0 0 4.2030 -7.8931 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2826 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4004 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 19 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 27 29 2 0 29 30 1 0 30 31 2 0 22 31 1 0 25 31 1 0 M END > 6658250 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 6.8989 -7.4256 0.0000 C 0 0 6.3209 -7.7441 0.0000 C 0 0 6.2184 -8.5628 0.0000 O 0 0 5.4082 -8.7183 0.0000 N 0 0 5.0218 -7.9974 0.0000 C 0 0 4.2031 -7.8932 0.0000 N 0 0 3.8833 -7.1321 0.0000 C 0 0 4.2827 -6.6067 0.0000 O 0 0 3.0645 -7.0279 0.0000 C 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 C 0 0 -1.0896 -1.8216 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 5.5740 -7.3938 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 21 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 5 29 1 0 2 29 2 0 M END > 6658252 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.0561 0.4327 0.0000 C 0 0 3.8747 0.5387 0.0000 C 0 0 4.2752 0.0142 0.0000 O 0 0 4.1928 1.3005 0.0000 N 0 0 5.0113 1.4066 0.0000 C 0 0 5.3302 2.1674 0.0000 C 0 0 6.1486 2.2717 0.0000 C 0 0 6.6481 1.6151 0.0000 C 0 0 7.3028 1.6986 0.0000 F 0 0 6.3293 0.8542 0.0000 C 0 0 6.7289 0.3290 0.0000 Cl 0 0 5.5109 0.7499 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 2 0 19 26 1 0 14 27 1 0 27 28 1 0 11 28 1 0 M END > 6658264 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1981 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.0561 0.4327 0.0000 C 0 0 3.8747 0.5387 0.0000 C 0 0 4.2751 0.0142 0.0000 O 0 0 4.1927 1.3004 0.0000 N 0 0 5.0113 1.4065 0.0000 C 0 0 5.3302 2.1673 0.0000 C 0 0 6.1486 2.2717 0.0000 C 0 0 6.6481 1.6151 0.0000 C 0 0 7.3028 1.6985 0.0000 F 0 0 6.3292 0.8542 0.0000 C 0 0 6.7288 0.3290 0.0000 Cl 0 0 5.5108 0.7499 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 2 0 19 26 1 0 14 27 1 0 27 28 1 0 11 28 1 0 M END > 6658266 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 4.3234 -4.6201 0.0000 F 0 0 4.5320 -5.2463 0.0000 C 0 0 5.3401 -5.4119 0.0000 C 0 0 5.6009 -6.1947 0.0000 C 0 0 5.0534 -6.8118 0.0000 C 0 0 4.2452 -6.6462 0.0000 C 0 0 3.8071 -7.1399 0.0000 Cl 0 0 3.9844 -5.8634 0.0000 C 0 0 3.1758 -5.6963 0.0000 C 0 0 3.3752 -6.4761 0.0000 C 0 0 2.6631 -6.8927 0.0000 C 0 0 2.0468 -6.3442 0.0000 C 0 0 2.3781 -5.5886 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 3.3551 -4.4199 0.0000 O 0 0 2.1078 -4.7454 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 9 13 1 0 9 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 6670996 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 6.1456 -4.4152 0.0000 C 0 0 6.2258 -5.0700 0.0000 C 0 0 6.8333 -5.3275 0.0000 C 0 0 5.5672 -5.5668 0.0000 O 0 0 5.6677 -6.3859 0.0000 C 0 0 6.2749 -6.6434 0.0000 O 0 0 5.0099 -6.8819 0.0000 C 0 0 5.0254 -7.7027 0.0000 C 0 0 5.6537 -8.2403 0.0000 C 0 0 5.4885 -9.0592 0.0000 C 0 0 4.7107 -9.3248 0.0000 C 0 0 4.0792 -8.7779 0.0000 C 0 0 4.2476 -7.9683 0.0000 C 0 0 3.7578 -7.3094 0.0000 S 0 0 4.2379 -6.6371 0.0000 C 0 0 3.9789 -5.8552 0.0000 N 0 0 3.1710 -5.6875 0.0000 C 0 0 2.7322 -6.1802 0.0000 O 0 0 2.9117 -4.9043 0.0000 C 0 0 2.1038 -4.7367 0.0000 C 0 0 1.8444 -3.9534 0.0000 N 0 0 2.3298 -3.2939 0.0000 N 0 0 1.8493 -2.6418 0.0000 N 0 0 1.0672 -2.8916 0.0000 C 0 0 0.3561 -2.4699 0.0000 C 0 0 -0.3660 -2.8901 0.0000 C 0 0 -0.3668 -3.7120 0.0000 C 0 0 0.3544 -4.1338 0.0000 C 0 0 1.0664 -3.7135 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 2 0 13 14 1 0 14 15 1 0 7 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 M END > 6678187 > 1 $$$$ SciTegic03261213302D 24 27 0 0 1 0 999 V2000 3.3503 -4.4115 0.0000 O 0 0 2.9115 -4.9041 0.0000 C 0 0 3.1708 -5.6873 0.0000 C 0 0 3.9773 -5.8546 0.0000 N 0 0 4.3091 -6.5934 0.0000 C 0 0 3.9779 -7.1638 0.0000 O 0 0 5.1263 -6.5144 0.0000 C 0 0 5.7323 -7.0767 0.0000 C 0 0 6.5268 -6.8185 0.0000 C 0 0 6.7012 -6.0154 0.0000 C 0 0 6.0853 -5.4510 0.0000 C 0 0 5.3007 -5.7113 0.0000 C 0 0 4.5899 -5.3005 0.0000 C 0 0 4.5203 -4.6446 0.0000 O 0 0 2.1037 -4.7366 0.0000 C 0 0 1.8444 -3.9533 0.0000 N 0 0 2.3296 -3.2939 0.0000 N 0 0 1.8492 -2.6420 0.0000 N 0 0 1.0673 -2.8916 0.0000 C 0 0 0.3561 -2.4700 0.0000 C 0 0 -0.3659 -2.8902 0.0000 C 0 0 -0.3668 -3.7120 0.0000 C 0 0 0.3544 -4.1337 0.0000 C 0 0 1.0664 -3.7135 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 12 13 1 0 4 13 1 0 13 14 2 0 2 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 6679536 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 3.3537 -4.4192 0.0000 O 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1746 -5.6949 0.0000 C 0 0 3.9824 -5.8623 0.0000 N 0 0 4.5816 -5.3043 0.0000 C 0 0 5.2845 -5.7063 0.0000 N 0 0 5.1266 -6.5119 0.0000 C 0 0 5.6274 -7.1697 0.0000 C 0 0 5.2933 -7.9353 0.0000 C 0 0 4.4769 -8.0308 0.0000 C 0 0 3.9750 -7.3631 0.0000 C 0 0 4.3104 -6.6074 0.0000 C 0 0 4.4886 -4.4858 0.0000 C 0 0 3.8841 -4.2222 0.0000 F 0 0 5.0193 -4.0940 0.0000 F 0 0 4.4147 -3.8304 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 15 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > 6680305 > 1 $$$$ SciTegic03261213302D 15 17 0 0 0 0 999 V2000 3.3543 -4.4195 0.0000 O 0 0 2.9156 -4.9123 0.0000 C 0 0 2.1075 -4.7449 0.0000 C 0 0 1.8483 -3.9629 0.0000 N 0 0 2.3296 -3.2914 0.0000 N 0 0 1.8486 -2.6397 0.0000 N 0 0 1.0666 -2.8902 0.0000 C 0 0 0.3549 -2.4690 0.0000 C 0 0 -0.3670 -2.8898 0.0000 C 0 0 -0.3672 -3.7118 0.0000 C 0 0 0.3545 -4.1330 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 3.1752 -5.6955 0.0000 C 0 0 3.7744 -6.1974 0.0000 C 0 0 2.9909 -6.4552 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 13 15 1 0 M END > 6681270 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 6.0615 -3.5163 0.0000 C 0 0 5.6245 -4.0109 0.0000 C 0 0 5.8864 -4.7937 0.0000 O 0 0 5.3397 -5.4122 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2447 -6.6463 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 6.4086 -6.3623 0.0000 O 0 0 6.6684 -7.1458 0.0000 C 0 0 7.3146 -7.2797 0.0000 C 0 0 3.6968 -7.2638 0.0000 C 0 0 3.2588 -7.7574 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 6 20 2 0 20 21 1 0 21 22 2 0 4 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 20 26 1 0 26 27 3 0 M END > 6686232 > 1 $$$$ SciTegic03261213302D 25 28 0 0 1 0 999 V2000 0.9540 -5.3158 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8496 0.0000 C 0 0 3.2451 -5.6109 0.0000 C 0 0 2.7447 -6.2668 0.0000 C 0 0 2.9991 -6.8758 0.0000 N 0 0 1.9265 -6.1616 0.0000 O 0 0 4.0638 -5.7162 0.0000 C 0 0 4.7183 -5.8005 0.0000 N 0 0 3.4266 -4.1925 0.0000 C 0 0 3.1096 -3.4309 0.0000 C 0 0 3.6106 -2.7755 0.0000 C 0 0 4.4287 -2.8817 0.0000 C 0 0 4.7458 -3.6433 0.0000 C 0 0 4.2447 -4.2987 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 2 8 1 0 5 9 1 0 9 10 3 0 4 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 3 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 6765033 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 -1.6539 -2.8128 0.0000 O 0 5 -1.0839 -2.4802 0.0000 N 0 3 -1.0874 -1.8202 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 2.1060 -1.8565 0.0000 O 0 0 2.9140 -1.6871 0.0000 C 0 0 3.1717 -0.9029 0.0000 C 0 0 3.9788 -0.7324 0.0000 C 0 0 4.2348 0.0519 0.0000 C 0 0 3.6836 0.6656 0.0000 C 0 0 3.8883 1.2931 0.0000 Br 0 0 2.8764 0.4952 0.0000 C 0 0 2.6204 -0.2891 0.0000 C 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 13 19 1 0 10 20 1 0 7 20 1 0 20 21 2 0 4 21 1 0 M CHG 2 1 -1 2 1 M END > 6766308 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 -1.6537 -2.8129 0.0000 O 0 5 -1.0838 -2.4802 0.0000 N 0 3 -1.0871 -1.8203 0.0000 O 0 0 -0.3672 -2.8898 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1331 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 2.1060 -1.8566 0.0000 O 0 0 2.9138 -1.6872 0.0000 C 0 0 3.1714 -0.9031 0.0000 C 0 0 2.7314 -0.4113 0.0000 O 0 0 3.9793 -0.7337 0.0000 N 0 0 4.2370 0.0505 0.0000 C 0 0 5.0440 0.2209 0.0000 C 0 0 5.3000 1.0052 0.0000 C 0 0 4.7489 1.6190 0.0000 C 0 0 4.9535 2.2463 0.0000 Br 0 0 3.9417 1.4485 0.0000 C 0 0 3.6858 0.6643 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 16 22 1 0 10 23 1 0 7 23 1 0 23 24 2 0 4 24 1 0 M CHG 2 1 -1 2 1 M END > 6766312 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 0.5351 -4.6868 0.0000 O 0 5 0.7898 -5.2956 0.0000 N 0 3 0.3896 -5.8205 0.0000 O 0 0 1.6085 -5.4003 0.0000 C 0 0 1.9266 -6.1616 0.0000 C 0 0 2.7447 -6.2668 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.0629 -7.0285 0.0000 C 0 0 3.3172 -7.6376 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 6 19 1 0 19 20 3 0 M CHG 2 1 -1 2 1 M END > 6766454 > 1 $$$$ SciTegic03261213302D 30 34 0 0 0 0 999 V2000 -1.6535 -2.8134 0.0000 O 0 5 -1.0838 -2.4804 0.0000 N 0 3 -1.0876 -1.8205 0.0000 O 0 0 -0.3669 -2.8895 0.0000 C 0 0 -0.3667 -3.7116 0.0000 C 0 0 0.3554 -4.1324 0.0000 C 0 0 1.0670 -3.7111 0.0000 C 0 0 1.8493 -3.9614 0.0000 N 0 0 2.3303 -3.2894 0.0000 N 0 0 1.8449 -2.6476 0.0000 N 0 0 2.1011 -1.8631 0.0000 O 0 0 2.9086 -1.6923 0.0000 C 0 0 3.1649 -0.9077 0.0000 C 0 0 2.7238 -0.4167 0.0000 O 0 0 3.9723 -0.7369 0.0000 N 0 0 4.2343 0.0453 0.0000 C 0 0 3.6878 0.6631 0.0000 C 0 0 3.9498 1.4453 0.0000 C 0 0 4.7582 1.6096 0.0000 C 0 0 5.3047 0.9917 0.0000 C 0 0 5.0428 0.2096 0.0000 C 0 0 5.5893 -0.4083 0.0000 S 0 0 5.3253 -1.1805 0.0000 C 0 0 5.8738 -1.8083 0.0000 C 0 0 5.6118 -2.5905 0.0000 C 0 0 4.8033 -2.7548 0.0000 C 0 0 4.2568 -2.1369 0.0000 C 0 0 4.5168 -1.3448 0.0000 C 0 0 1.0668 -2.8889 0.0000 C 0 0 0.3547 -2.4681 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 15 28 1 0 23 28 1 0 10 29 1 0 7 29 1 0 29 30 2 0 4 30 1 0 M CHG 2 1 -1 2 1 M END > 6767801 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 3.7157 -7.1146 0.0000 O 0 5 3.0613 -7.0292 0.0000 N 0 3 2.6603 -7.5534 0.0000 O 0 0 2.7447 -6.2668 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 1.9266 -6.1616 0.0000 C 0 0 0.7900 -5.2940 0.0000 C 0 0 0.1355 -5.2089 0.0000 N 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 8 10 1 0 10 11 3 0 7 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M CHG 2 1 -1 2 1 M END > 6769468 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 -1.6537 -2.8129 0.0000 O 0 5 -1.0838 -2.4802 0.0000 N 0 3 -1.0871 -1.8203 0.0000 O 0 0 -0.3672 -2.8898 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1331 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 2.1060 -1.8566 0.0000 O 0 0 2.9138 -1.6872 0.0000 C 0 0 3.1714 -0.9031 0.0000 C 0 0 2.7314 -0.4113 0.0000 O 0 0 3.9793 -0.7337 0.0000 N 0 0 4.2370 0.0505 0.0000 C 0 0 5.0440 0.2209 0.0000 C 0 0 5.3000 1.0052 0.0000 C 0 0 4.7489 1.6190 0.0000 C 0 0 4.9535 2.2463 0.0000 Br 0 0 3.9417 1.4485 0.0000 C 0 0 3.6858 0.6643 0.0000 C 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 16 22 1 0 10 23 1 0 7 23 1 0 23 24 2 0 4 24 1 0 M CHG 2 1 -1 2 1 M END > 6772907 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 4.4953 -7.1466 0.0000 C 0 0 3.9599 -6.7608 0.0000 C 0 0 3.9568 -5.9361 0.0000 O 0 0 3.1752 -5.6956 0.0000 C 0 0 2.9156 -4.9123 0.0000 C 0 0 2.1075 -4.7450 0.0000 O 0 0 1.8483 -3.9629 0.0000 N 0 0 2.3296 -3.2914 0.0000 N 0 0 1.8486 -2.6397 0.0000 N 0 0 1.0666 -2.8902 0.0000 C 0 0 0.3549 -2.4690 0.0000 C 0 0 -0.3670 -2.8898 0.0000 C 0 0 -0.3672 -3.7118 0.0000 C 0 0 0.3545 -4.1330 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 -1.0838 -4.1210 0.0000 N 0 3 -1.0875 -4.7808 0.0000 O 0 0 -1.6535 -3.7881 0.0000 O 0 5 2.6892 -6.3533 0.0000 N 0 0 3.1765 -7.0187 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 4 19 2 0 19 20 1 0 2 20 2 0 M CHG 2 16 1 18 -1 M END > 6774056 > 1 $$$$ SciTegic03261213302D 21 24 0 0 0 0 999 V2000 5.8372 -5.4235 0.0000 N 0 0 5.7164 -4.7747 0.0000 C 0 0 6.2799 -4.1723 0.0000 N 0 0 5.8812 -3.4501 0.0000 O 0 0 5.0712 -3.6062 0.0000 N 0 0 4.9823 -4.4198 0.0000 C 0 0 4.2308 -4.7611 0.0000 C 0 0 4.0651 -5.5692 0.0000 N 0 0 3.2453 -5.6615 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5133 -4.3538 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 2 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 10 21 2 0 7 21 1 0 M END > 6781477 > 1 $$$$ SciTegic03261213302D 23 27 0 0 1 0 999 V2000 3.7574 -4.7219 0.0000 O 0 0 3.1789 -5.0358 0.0000 C 0 0 2.2697 -5.5325 0.0000 C 0 0 1.4651 -5.6352 0.0000 C 0 0 0.7383 -6.2789 0.0000 C 0 0 1.7104 -5.9347 0.0000 C 0 0 2.5499 -5.8839 0.0000 C 0 0 1.5984 -5.4979 0.0000 C 0 0 2.0975 -4.7282 0.0000 C 0 0 1.3287 -5.2298 0.0000 C 0 0 3.0529 -4.6095 0.0000 C 0 0 1.8423 -3.9518 0.0000 N 0 0 2.3265 -3.2939 0.0000 N 0 0 1.8472 -2.6434 0.0000 N 0 0 1.0670 -2.8926 0.0000 C 0 0 0.3573 -2.4718 0.0000 C 0 0 -0.3631 -2.8911 0.0000 C 0 0 -0.3639 -3.7111 0.0000 C 0 0 0.3556 -4.1318 0.0000 C 0 0 1.0661 -3.7126 0.0000 C 0 0 0.3613 -1.6489 0.0000 N 0 3 -0.2069 -1.3167 0.0000 O 0 0 0.9330 -1.3228 0.0000 O 0 5 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 2 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 4 10 1 0 9 11 1 0 2 11 1 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 16 21 1 0 21 22 2 0 21 23 1 0 M CHG 2 21 1 23 -1 M END > 6788613 > 1 $$$$ SciTegic03261213302D 19 21 0 0 0 0 999 V2000 3.4521 -0.6101 0.0000 C 0 0 3.7353 -1.2063 0.0000 C 0 0 3.2671 -1.8862 0.0000 O 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 4 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 13 18 1 0 18 19 2 0 11 19 1 0 M END > 6798843 > 1 $$$$ SciTegic03261213302D 28 30 0 0 0 0 999 V2000 -1.6537 -2.8129 0.0000 O 0 5 -1.0838 -2.4802 0.0000 N 0 3 -1.0871 -1.8203 0.0000 O 0 0 -0.3672 -2.8898 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1331 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 2.1060 -1.8566 0.0000 O 0 0 2.9138 -1.6872 0.0000 C 0 0 3.1714 -0.9031 0.0000 C 0 0 2.7314 -0.4113 0.0000 O 0 0 3.9793 -0.7337 0.0000 N 0 0 4.2370 0.0505 0.0000 C 0 0 5.0440 0.2209 0.0000 C 0 0 5.3000 1.0052 0.0000 C 0 0 4.7489 1.6190 0.0000 C 0 0 4.9535 2.2463 0.0000 Cl 0 0 3.9417 1.4485 0.0000 C 0 0 3.6858 0.6643 0.0000 C 0 0 3.3903 2.0626 0.0000 C 0 0 3.5946 2.6901 0.0000 F 0 0 2.7446 1.9260 0.0000 F 0 0 2.9491 2.5533 0.0000 F 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 16 22 1 0 21 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 10 27 1 0 7 27 1 0 27 28 2 0 4 28 1 0 M CHG 2 1 -1 2 1 M END > 6800464 > 1 $$$$ SciTegic03261213302D 28 30 0 0 0 0 999 V2000 -1.6537 -2.8129 0.0000 O 0 5 -1.0838 -2.4802 0.0000 N 0 3 -1.0871 -1.8203 0.0000 O 0 0 -0.3672 -2.8898 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1331 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 2.1060 -1.8566 0.0000 O 0 0 2.9138 -1.6872 0.0000 C 0 0 3.1714 -0.9031 0.0000 C 0 0 2.7314 -0.4113 0.0000 O 0 0 3.9793 -0.7337 0.0000 N 0 0 4.2370 0.0505 0.0000 C 0 0 3.6858 0.6643 0.0000 C 0 0 3.9417 1.4485 0.0000 C 0 0 4.7489 1.6190 0.0000 C 0 0 4.9536 2.2463 0.0000 Cl 0 0 5.3000 1.0052 0.0000 C 0 0 5.0440 0.2209 0.0000 C 0 0 5.5956 -0.3931 0.0000 C 0 0 6.2414 -0.2571 0.0000 F 0 0 5.3906 -1.0204 0.0000 F 0 0 6.0363 -0.8842 0.0000 F 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 16 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 10 27 1 0 7 27 1 0 27 28 2 0 4 28 1 0 M CHG 2 1 -1 2 1 M END > 6800548 > 1 $$$$ SciTegic03261213302D 19 21 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9746 -4.2549 0.0000 C 0 0 5.5994 -4.7978 0.0000 C 0 0 5.6208 -3.5091 0.0000 N 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 13 18 1 0 18 19 2 0 11 19 1 0 M END > 6801549 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 1.6865 -7.5716 0.0000 C 0 0 2.3320 -7.7072 0.0000 N 0 0 2.5372 -8.3342 0.0000 C 0 0 2.8829 -7.0932 0.0000 C 0 0 3.6902 -7.2616 0.0000 N 0 0 4.2396 -6.6466 0.0000 C 0 0 4.8853 -6.7813 0.0000 N 0 0 3.9818 -5.8634 0.0000 N 0 0 3.1746 -5.6950 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 O 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 2.6252 -6.3099 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 9 21 2 0 4 21 1 0 M END > 6806508 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 4.8874 -6.7830 0.0000 N 0 0 4.2413 -6.6483 0.0000 C 0 0 3.9833 -5.8647 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 2.6260 -6.3115 0.0000 N 0 0 2.8840 -7.0951 0.0000 C 0 0 3.6916 -7.2636 0.0000 N 0 0 2.3341 -7.7105 0.0000 N 0 0 1.5261 -7.5435 0.0000 C 0 0 0.9774 -8.1595 0.0000 C 0 0 1.2366 -8.9427 0.0000 C 0 0 2.0445 -9.1099 0.0000 C 0 0 2.5932 -8.4938 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 4 16 2 0 16 17 1 0 17 18 2 0 2 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 19 24 1 0 M END > 6807948 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 9.7757 -2.2759 0.0000 C 0 0 9.4949 -1.6786 0.0000 O 0 0 8.6725 -1.6087 0.0000 C 0 0 8.3204 -0.8626 0.0000 C 0 0 7.4982 -0.7944 0.0000 C 0 0 7.0280 -1.4723 0.0000 C 0 0 6.2054 -1.4057 0.0000 N 0 0 5.7358 -2.0847 0.0000 C 0 0 6.0185 -2.6811 0.0000 O 0 0 4.9132 -2.0181 0.0000 N 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.3374 -2.0359 0.0000 O 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 7.3802 -2.2184 0.0000 C 0 0 8.2023 -2.2866 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 11 17 1 0 17 18 1 0 16 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 2 0 19 27 1 0 6 28 1 0 28 29 2 0 3 29 1 0 M END > 6808371 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 4.6141 -4.7174 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.9132 -2.0181 0.0000 N 0 0 5.7358 -2.0847 0.0000 C 0 0 6.0185 -2.6811 0.0000 O 0 0 6.2054 -1.4057 0.0000 N 0 0 7.0280 -1.4723 0.0000 C 0 0 7.4982 -0.7944 0.0000 C 0 0 8.3204 -0.8626 0.0000 C 0 0 8.6725 -1.6087 0.0000 C 0 0 8.2023 -2.2866 0.0000 C 0 0 8.4839 -2.8835 0.0000 Cl 0 0 7.3802 -2.2184 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.3374 -2.0359 0.0000 O 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 9 15 1 0 4 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 2 19 1 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 2 0 20 28 1 0 M END > 6808373 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 2.6059 -1.8371 0.0000 C 0 0 3.2640 -1.8876 0.0000 O 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.9132 -2.0181 0.0000 N 0 0 5.7358 -2.0847 0.0000 S 0 0 6.0185 -2.6811 0.0000 O 0 0 5.3608 -2.6277 0.0000 O 0 0 6.2054 -1.4057 0.0000 C 0 0 5.8522 -0.6602 0.0000 C 0 0 6.3214 0.0185 0.0000 C 0 0 7.1437 -0.0486 0.0000 C 0 0 7.5191 0.4943 0.0000 F 0 0 7.4967 -0.7942 0.0000 C 0 0 7.0275 -1.4728 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 9 15 1 0 4 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 3 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 23 28 1 0 28 29 2 0 21 29 1 0 M END > 6808443 > 1 $$$$ SciTegic03261213302D 33 36 0 0 0 0 999 V2000 8.6011 -1.4549 0.0000 C 0 0 8.3182 -0.8586 0.0000 O 0 0 7.4955 -0.7915 0.0000 C 0 0 7.0277 -1.4711 0.0000 C 0 0 6.2054 -1.4057 0.0000 C 0 0 5.8507 -0.6608 0.0000 C 0 0 6.3185 0.0188 0.0000 C 0 0 5.9623 0.7634 0.0000 O 0 0 5.3043 0.8147 0.0000 C 0 0 7.1410 -0.0466 0.0000 C 0 0 7.6104 0.6324 0.0000 O 0 0 8.2683 0.5791 0.0000 C 0 0 5.7358 -2.0847 0.0000 C 0 0 6.0185 -2.6811 0.0000 O 0 0 4.9132 -2.0181 0.0000 N 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.2671 -1.8862 0.0000 O 0 0 3.6414 -1.3425 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 3 10 1 0 10 11 1 0 11 12 1 0 5 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 21 22 2 0 16 22 1 0 22 23 1 0 23 24 1 0 21 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 27 32 1 0 32 33 2 0 25 33 1 0 M END > 6808445 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.5994 -4.7978 0.0000 C 0 0 5.6209 -3.5091 0.0000 N 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 3 2.0528 -2.0077 0.0000 O 0 5 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 13 18 1 0 18 19 2 0 11 19 1 0 19 20 1 0 M CHG 2 19 1 20 -1 M END > 6808677 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -0.9496 -8.5329 0.0000 C 0 0 -1.2061 -7.9248 0.0000 O 0 0 -0.7084 -7.2664 0.0000 C 0 0 -1.0280 -6.5058 0.0000 C 0 0 -0.5292 -5.8487 0.0000 C 0 0 0.2893 -5.9522 0.0000 C 0 0 0.7898 -5.2957 0.0000 O 0 0 1.6086 -5.4004 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 2.7448 -6.2669 0.0000 C 0 0 3.0629 -7.0285 0.0000 C 0 0 3.3172 -7.6376 0.0000 N 0 0 3.2451 -5.6110 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.0639 -5.7162 0.0000 C 0 0 4.7184 -5.8005 0.0000 N 0 0 0.6089 -6.7127 0.0000 C 0 0 0.1101 -7.3698 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 3 0 10 13 2 0 13 14 1 0 14 15 2 0 8 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 13 25 1 0 25 26 3 0 6 27 1 0 27 28 2 0 3 28 1 0 M END > 6810688 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 4.6139 -4.7172 0.0000 C 0 0 4.3302 -4.1215 0.0000 C 0 0 4.7979 -3.4420 0.0000 C 0 0 4.4434 -2.6971 0.0000 C 0 0 3.6210 -2.6317 0.0000 C 0 0 3.2669 -1.8863 0.0000 O 0 0 3.7351 -1.2065 0.0000 C 0 0 3.3809 -0.4610 0.0000 C 0 0 2.7231 -0.4083 0.0000 O 0 0 3.8490 0.2188 0.0000 N 0 0 3.5659 0.8149 0.0000 N 0 0 3.1552 -3.3092 0.0000 C 0 0 3.5078 -4.0561 0.0000 C 0 0 2.3298 -3.3054 0.0000 N 0 0 1.8503 -3.9583 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1324 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3683 -2.8910 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 5 12 1 0 12 13 2 0 2 13 1 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 16 21 1 0 21 22 2 0 14 22 1 0 M END > 6810770 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 3.4521 -0.6101 0.0000 C 0 0 3.7353 -1.2063 0.0000 C 0 0 3.2671 -1.8862 0.0000 O 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6837 -4.8676 0.0000 C 0 0 4.2147 -5.5468 0.0000 S 0 0 4.5679 -6.2929 0.0000 C 0 0 4.1002 -6.9724 0.0000 N 0 0 4.4547 -7.7173 0.0000 C 0 0 4.0805 -8.2609 0.0000 C 0 0 5.2772 -7.7826 0.0000 C 0 0 5.7449 -7.1032 0.0000 C 0 0 6.4028 -7.1554 0.0000 C 0 0 5.3904 -6.3582 0.0000 N 0 0 3.5081 -4.0562 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 10 17 1 0 7 18 1 0 18 19 2 0 4 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 2 0 20 28 1 0 M END > 6813279 > 1 $$$$ SciTegic03261213302D 31 36 0 0 0 0 999 V2000 4.7203 -2.0325 0.0000 C 0 0 4.3869 -2.6021 0.0000 C 0 0 4.7953 -3.3190 0.0000 C 0 0 4.3787 -4.0310 0.0000 C 0 0 3.5537 -4.0264 0.0000 C 0 0 3.1382 -4.7397 0.0000 O 0 0 3.5479 -5.4564 0.0000 C 0 0 3.1325 -6.1696 0.0000 C 0 0 2.4725 -6.1670 0.0000 O 0 0 3.5421 -6.8864 0.0000 N 0 0 3.1239 -7.6055 0.0000 C 0 0 3.4262 -8.3184 0.0000 C 0 0 2.7326 -8.6831 0.0000 C 0 0 1.7884 -8.6281 0.0000 C 0 0 1.3319 -9.2510 0.0000 C 0 0 2.0982 -9.0817 0.0000 C 0 0 2.0443 -8.2991 0.0000 C 0 0 2.3731 -7.5083 0.0000 C 0 0 1.6875 -7.8658 0.0000 C 0 0 2.8544 -9.2173 0.0000 C 0 0 3.1453 -3.3095 0.0000 C 0 0 3.5619 -2.5974 0.0000 C 0 0 2.3199 -3.3047 0.0000 N 0 0 1.8515 -3.9586 0.0000 N 0 0 1.0688 -3.7098 0.0000 C 0 0 0.3578 -4.1325 0.0000 C 0 0 -0.3652 -3.7131 0.0000 C 0 0 -0.3671 -2.8908 0.0000 C 0 0 0.3539 -2.4680 0.0000 C 0 0 1.0668 -2.8875 0.0000 C 0 0 1.8484 -2.6350 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 11 18 1 0 18 19 1 0 14 19 1 0 16 20 1 0 12 20 1 0 5 21 1 0 21 22 2 0 2 22 1 0 21 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 25 30 1 0 30 31 2 0 23 31 1 0 M END > 6813361 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 3.4521 -0.6101 0.0000 C 0 0 3.7353 -1.2063 0.0000 C 0 0 3.2671 -1.8862 0.0000 O 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6837 -4.8676 0.0000 C 0 0 4.2147 -5.5468 0.0000 S 0 0 4.5679 -6.2929 0.0000 C 0 0 4.1686 -7.0067 0.0000 N 0 0 4.7360 -7.6056 0.0000 N 0 0 5.4810 -7.2510 0.0000 C 0 0 6.0607 -7.5663 0.0000 N 0 0 5.3739 -6.4330 0.0000 S 0 0 3.5081 -4.0562 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 10 15 1 0 7 16 1 0 16 17 2 0 4 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 2 0 18 26 1 0 M END > 6813912 > 1 $$$$ SciTegic03261213302D 24 26 0 0 1 0 999 V2000 4.6700 -10.2408 0.0000 C 0 0 4.4650 -9.6134 0.0000 C 0 0 5.0158 -8.9988 0.0000 C 0 0 5.6617 -9.1346 0.0000 O 0 0 4.7594 -8.2142 0.0000 C 0 0 5.3090 -7.5990 0.0000 C 0 0 5.0511 -6.8155 0.0000 C 0 0 4.2436 -6.6470 0.0000 C 0 0 3.9838 -5.8635 0.0000 O 0 0 3.1757 -5.6961 0.0000 C 0 0 2.9160 -4.9126 0.0000 C 0 0 3.3549 -4.4198 0.0000 O 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.6939 -7.2622 0.0000 C 0 0 3.9518 -8.0457 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 8 23 1 0 23 24 2 0 5 24 1 0 M END > 6815347 > 1 $$$$ SciTegic03261213302D 19 21 0 0 0 0 999 V2000 -1.6370 -0.3115 0.0000 O 0 0 -1.0634 0.0149 0.0000 C 0 0 -1.0584 0.8398 0.0000 C 0 0 -0.3415 1.2481 0.0000 C 0 0 0.3704 0.8312 0.0000 C 0 0 0.9440 1.1577 0.0000 Br 0 0 0.3655 0.0062 0.0000 C 0 0 -0.3515 -0.4019 0.0000 C 0 0 -0.3548 -1.2273 0.0000 C 0 0 0.3581 -1.6434 0.0000 N 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 11 19 1 0 15 19 2 0 M END > 6817401 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 6.7494 -2.8853 0.0000 C 0 0 6.0917 -2.8309 0.0000 C 0 0 5.8100 -2.2341 0.0000 C 0 0 5.6209 -3.5091 0.0000 N 0 0 5.9747 -4.2549 0.0000 C 0 0 5.5995 -4.7978 0.0000 O 0 0 6.7975 -4.3220 0.0000 C 0 0 7.2160 -5.0247 0.0000 O 0 0 8.0183 -4.8327 0.0000 C 0 0 8.0837 -4.0104 0.0000 C 0 0 7.3218 -3.6941 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3305 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 7 11 2 0 4 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 15 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 2 0 18 26 1 0 M END > 6817505 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 6.7494 -2.8853 0.0000 C 0 0 6.0917 -2.8309 0.0000 C 0 0 5.8100 -2.2341 0.0000 C 0 0 5.6209 -3.5091 0.0000 N 0 0 5.9747 -4.2549 0.0000 C 0 0 5.5995 -4.7978 0.0000 O 0 0 6.7975 -4.3220 0.0000 C 0 0 7.2160 -5.0247 0.0000 C 0 0 8.0183 -4.8327 0.0000 C 0 0 8.0837 -4.0104 0.0000 C 0 0 7.3218 -3.6941 0.0000 S 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3305 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 7 11 1 0 4 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 15 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 2 0 18 26 1 0 M END > 6817507 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 6.7493 -2.8853 0.0000 C 0 0 6.0916 -2.8309 0.0000 C 0 0 5.8100 -2.2341 0.0000 C 0 0 5.6209 -3.5091 0.0000 N 0 0 5.9747 -4.2549 0.0000 C 0 0 5.5995 -4.7978 0.0000 O 0 0 6.7974 -4.3220 0.0000 C 0 0 7.1520 -5.0668 0.0000 C 0 0 7.9744 -5.1323 0.0000 C 0 0 8.4422 -4.4527 0.0000 C 0 0 8.0876 -3.7078 0.0000 C 0 0 7.2653 -3.6424 0.0000 C 0 0 8.5544 -3.0269 0.0000 N 0 3 8.2698 -2.4314 0.0000 O 0 0 9.2123 -3.0781 0.0000 O 0 5 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 4 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 19 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 24 29 1 0 29 30 2 0 22 30 1 0 M CHG 2 13 1 15 -1 M END > 6817863 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 -1.6370 -0.3115 0.0000 O 0 0 -1.0634 0.0149 0.0000 C 0 0 -1.0584 0.8398 0.0000 C 0 0 -1.6280 1.1734 0.0000 Cl 0 0 -0.3415 1.2481 0.0000 C 0 0 0.3704 0.8312 0.0000 C 0 0 0.9440 1.1577 0.0000 Cl 0 0 0.3655 0.0062 0.0000 C 0 0 -0.3515 -0.4019 0.0000 C 0 0 -0.3548 -1.2273 0.0000 C 0 0 0.3581 -1.6434 0.0000 N 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 2 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 12 20 1 0 16 20 2 0 M END > 6820480 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 3.9832 2.9331 0.0000 C 0 0 3.6089 2.3895 0.0000 N 0 0 3.9630 1.6440 0.0000 C 0 0 4.6209 1.5914 0.0000 S 0 0 3.4949 0.9643 0.0000 N 0 0 3.8490 0.2188 0.0000 N 0 0 3.3809 -0.4610 0.0000 C 0 0 2.7230 -0.4083 0.0000 O 0 0 3.7350 -1.2065 0.0000 C 0 0 3.2669 -1.8863 0.0000 O 0 0 3.6210 -2.6317 0.0000 C 0 0 4.4434 -2.6972 0.0000 C 0 0 4.7979 -3.4420 0.0000 C 0 0 4.3302 -4.1215 0.0000 C 0 0 4.6138 -4.7172 0.0000 C 0 0 3.5078 -4.0560 0.0000 C 0 0 3.1552 -3.3092 0.0000 C 0 0 2.3298 -3.3054 0.0000 N 0 0 1.8503 -3.9583 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1324 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3683 -2.8910 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 11 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 2 0 18 26 1 0 M END > 6822443 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 4.6141 -4.7173 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.2670 -1.8862 0.0000 O 0 0 3.7353 -1.2063 0.0000 C 0 0 3.3811 -0.4608 0.0000 C 0 0 2.5750 -0.3216 0.0000 N 0 0 2.4669 0.4963 0.0000 N 0 0 3.2114 0.8518 0.0000 C 0 0 3.3314 1.5007 0.0000 S 0 0 3.7795 0.2536 0.0000 N 0 0 4.4343 0.3361 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 8 13 1 0 13 14 1 0 5 15 1 0 15 16 2 0 2 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 2 0 17 25 1 0 M END > 6824033 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 -1.6370 -0.3115 0.0000 O 0 0 -1.0634 0.0149 0.0000 C 0 0 -0.3515 -0.4019 0.0000 C 0 0 -0.3548 -1.2273 0.0000 C 0 0 0.3581 -1.6434 0.0000 N 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3655 0.0062 0.0000 C 0 0 0.3704 0.8312 0.0000 C 0 0 -0.3415 1.2481 0.0000 C 0 0 -1.0584 0.8398 0.0000 C 0 0 -1.7699 1.2584 0.0000 C 0 0 -1.7637 2.0839 0.0000 C 0 0 -2.3325 2.4185 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 6 14 1 0 10 14 2 0 3 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 2 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 M END > 6824531 > 1 $$$$ SciTegic03261213302D 16 17 0 0 0 0 999 V2000 3.1226 -5.5380 0.0000 O 0 0 2.9151 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -1.0838 -2.4821 0.0000 C 0 0 -1.6572 -2.1559 0.0000 N 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 -1.0842 -4.1193 0.0000 C 0 0 -1.6577 -4.4451 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 3 0 9 12 2 0 12 13 1 0 13 14 2 0 4 14 1 0 7 14 1 0 12 15 1 0 15 16 3 0 M END > 6831277 > 1 $$$$ SciTegic03261213302D 14 15 0 0 0 0 999 V2000 2.0551 -4.5892 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -1.0838 -2.4821 0.0000 C 0 0 -1.6572 -2.1559 0.0000 N 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 -1.0842 -4.1193 0.0000 C 0 0 -1.6577 -4.4451 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 3 0 7 10 2 0 10 11 1 0 11 12 2 0 2 12 1 0 5 12 1 0 10 13 1 0 13 14 3 0 M END > 6831279 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 -3.0156 0.2218 0.0000 C 0 0 -2.3591 0.2891 0.0000 C 0 0 -1.8086 -0.3255 0.0000 N 0 0 -1.0644 0.0142 0.0000 N 0 0 -0.3515 -0.4019 0.0000 C 0 0 -0.3548 -1.2273 0.0000 C 0 0 -0.9279 -1.5548 0.0000 O 0 0 0.3581 -1.6434 0.0000 N 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 -1.1382 0.8288 0.0000 C 0 0 -0.6440 1.2662 0.0000 C 0 0 -1.9447 1.0024 0.0000 C 0 0 -2.2793 1.7554 0.0000 N 0 3 -2.9357 1.8252 0.0000 O 0 0 -1.8910 2.2890 0.0000 O 0 5 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 9 17 1 0 13 17 2 0 4 18 1 0 18 19 1 0 18 20 2 0 2 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 M CHG 2 21 1 23 -1 M END > 6831417 > 1 $$$$ SciTegic03261213302D 32 36 0 0 0 0 999 V2000 4.6141 -4.7174 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.2671 -1.8862 0.0000 O 0 0 3.7353 -1.2063 0.0000 C 0 0 3.3811 -0.4607 0.0000 C 0 0 2.5751 -0.3216 0.0000 N 0 0 2.4669 0.4964 0.0000 N 0 0 3.2115 0.8518 0.0000 C 0 0 3.3596 1.6625 0.0000 S 0 0 2.7309 2.1973 0.0000 C 0 0 2.8792 3.0093 0.0000 C 0 0 3.5009 3.2310 0.0000 O 0 0 2.2505 3.5442 0.0000 N 0 0 2.3989 4.3562 0.0000 C 0 0 2.1141 5.0843 0.0000 C 0 0 2.9253 4.9343 0.0000 C 0 0 3.7795 0.2536 0.0000 N 0 0 4.4344 0.3362 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 17 19 1 0 11 20 1 0 8 20 1 0 20 21 1 0 5 22 1 0 22 23 2 0 2 23 1 0 22 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 26 31 1 0 31 32 2 0 24 32 1 0 M END > 6833962 > 1 $$$$ SciTegic03261213302D 22 24 0 0 1 0 999 V2000 -1.8021 -6.0208 0.0000 C 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.0844 -4.9497 0.0000 O 0 0 -1.0820 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1046 -1.8520 0.0000 C 0 0 1.6645 -1.3601 0.0000 C 0 0 2.9124 -1.6828 0.0000 C 0 0 3.1713 -0.8996 0.0000 C 0 0 3.9792 -0.7321 0.0000 C 0 0 4.5281 -1.3479 0.0000 C 0 0 4.2691 -2.1312 0.0000 C 0 0 3.4614 -2.2987 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 9 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 M END > 6844909 > 1 $$$$ SciTegic03261213302D 13 15 0 0 0 0 999 V2000 -1.0866 -1.6556 0.0000 C 0 0 -0.3731 -1.2413 0.0000 C 0 0 0.3475 -1.6606 0.0000 C 0 0 0.3444 -2.4768 0.0000 C 0 0 -0.3691 -2.8911 0.0000 C 0 0 -1.0535 -2.4741 0.0000 C 0 0 -0.3410 -3.7010 0.0000 C 0 0 0.3485 -4.1268 0.0000 C 0 0 1.0619 -3.7125 0.0000 C 0 0 1.8538 -3.9740 0.0000 N 0 0 2.3346 -3.2992 0.0000 N 0 0 1.8419 -2.6312 0.0000 N 0 0 1.0599 -2.8875 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 4 13 1 0 9 13 2 0 M END > 7388232 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 5.7879 -7.2354 0.0000 N 0 0 5.9862 -6.6060 0.0000 C 0 0 6.6305 -6.4631 0.0000 O 0 0 5.4281 -5.9977 0.0000 C 0 0 4.6223 -6.1765 0.0000 S 0 0 4.0652 -5.5692 0.0000 C 0 0 4.2308 -4.7611 0.0000 N 0 0 3.5133 -4.3538 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2454 -5.6615 0.0000 N 0 0 2.8336 -6.3769 0.0000 C 0 0 2.0142 -6.4428 0.0000 C 0 0 1.6607 -7.1882 0.0000 C 0 0 2.1296 -7.8670 0.0000 C 0 0 2.9519 -7.8003 0.0000 C 0 0 3.3053 -7.0549 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 9 20 1 0 6 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 M END > 7639186 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 2.5413 -8.3385 0.0000 Cl 0 0 2.3336 -7.7120 0.0000 C 0 0 1.5257 -7.5453 0.0000 C 0 0 1.2661 -6.7621 0.0000 C 0 0 1.8146 -6.1457 0.0000 C 0 0 1.5565 -5.3617 0.0000 C 0 0 2.1062 -4.7458 0.0000 S 0 0 2.7523 -4.8804 0.0000 O 0 0 2.3128 -5.3726 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 2.6225 -6.3127 0.0000 C 0 0 2.8821 -7.0958 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 5 19 1 0 19 20 2 0 2 20 1 0 M END > 7659292 > 1 $$$$ SciTegic03261213302D 30 34 0 0 0 0 999 V2000 5.9337 -8.9411 0.0000 C 0 0 5.3751 -9.2923 0.0000 O 0 0 4.6448 -8.9073 0.0000 C 0 0 4.6150 -8.0828 0.0000 C 0 0 3.8882 -7.6981 0.0000 C 0 0 3.1870 -8.1345 0.0000 C 0 0 3.2169 -8.9589 0.0000 C 0 0 2.5166 -9.3959 0.0000 O 0 0 1.9339 -9.0860 0.0000 C 0 0 3.9458 -9.3453 0.0000 C 0 0 3.9775 -10.1702 0.0000 O 0 0 4.5610 -10.4785 0.0000 C 0 0 3.7994 -6.8775 0.0000 C 0 0 3.0757 -6.4683 0.0000 N 0 0 3.2513 -5.6533 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5308 -4.3571 0.0000 N 0 0 4.2342 -4.7752 0.0000 N 0 0 4.0643 -5.5756 0.0000 C 0 0 4.4079 -6.3327 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 3 10 1 0 10 11 1 0 11 12 1 0 5 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 16 27 2 0 27 28 1 0 28 29 2 0 15 29 1 0 29 30 1 0 13 30 1 0 M END > 7676966 > 1 $$$$ SciTegic03261213302D 27 31 0 0 0 0 999 V2000 5.0006 -11.1416 0.0000 Br 0 0 4.9272 -10.4857 0.0000 C 0 0 5.5913 -9.9962 0.0000 C 0 0 5.4993 -9.1764 0.0000 C 0 0 4.7434 -8.8459 0.0000 C 0 0 4.6497 -8.0258 0.0000 O 0 0 3.8929 -7.6963 0.0000 C 0 0 3.7995 -6.8776 0.0000 C 0 0 3.0758 -6.4683 0.0000 N 0 0 3.2513 -5.6534 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5309 -4.3571 0.0000 N 0 0 4.2343 -4.7752 0.0000 N 0 0 4.0644 -5.5756 0.0000 C 0 0 4.4080 -6.3327 0.0000 S 0 0 4.0792 -9.3355 0.0000 C 0 0 4.1712 -10.1554 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 11 22 2 0 22 23 1 0 23 24 2 0 10 24 1 0 24 25 1 0 8 25 1 0 5 26 1 0 26 27 2 0 2 27 1 0 M END > 7676968 > 1 $$$$ SciTegic03261213302D 25 29 0 0 0 0 999 V2000 5.1742 -7.7322 0.0000 Br 0 0 4.6150 -8.0828 0.0000 C 0 0 4.6448 -8.9073 0.0000 C 0 0 3.9458 -9.3453 0.0000 C 0 0 3.2169 -8.9589 0.0000 C 0 0 3.1870 -8.1345 0.0000 C 0 0 3.8882 -7.6981 0.0000 C 0 0 3.7994 -6.8775 0.0000 C 0 0 3.0757 -6.4683 0.0000 N 0 0 3.2513 -5.6533 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5308 -4.3571 0.0000 N 0 0 4.2342 -4.7752 0.0000 N 0 0 4.0643 -5.5756 0.0000 C 0 0 4.4079 -6.3327 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 11 22 2 0 22 23 1 0 23 24 2 0 10 24 1 0 24 25 1 0 8 25 1 0 M END > 7677056 > 1 $$$$ SciTegic03261213302D 25 29 0 0 0 0 999 V2000 2.6575 -9.3092 0.0000 Br 0 0 3.2168 -8.9587 0.0000 C 0 0 3.9457 -9.3450 0.0000 C 0 0 4.6447 -8.9069 0.0000 C 0 0 4.6149 -8.0826 0.0000 C 0 0 3.8880 -7.6978 0.0000 C 0 0 3.1869 -8.1342 0.0000 C 0 0 3.7992 -6.8773 0.0000 C 0 0 3.0756 -6.4681 0.0000 N 0 0 3.2511 -5.6532 0.0000 N 0 0 2.9159 -4.9127 0.0000 C 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3672 -2.8898 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 3.5307 -4.3571 0.0000 N 0 0 4.2341 -4.7751 0.0000 N 0 0 4.0641 -5.5755 0.0000 C 0 0 4.4077 -6.3325 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 11 22 2 0 22 23 1 0 23 24 2 0 10 24 1 0 24 25 1 0 8 25 1 0 M END > 7677058 > 1 $$$$ SciTegic03261213302D 25 29 0 0 0 0 999 V2000 3.9697 -10.0049 0.0000 Br 0 0 3.9458 -9.3453 0.0000 C 0 0 4.6448 -8.9073 0.0000 C 0 0 4.6150 -8.0828 0.0000 C 0 0 3.8882 -7.6981 0.0000 C 0 0 3.1870 -8.1345 0.0000 C 0 0 3.2169 -8.9589 0.0000 C 0 0 3.7994 -6.8775 0.0000 C 0 0 3.0757 -6.4683 0.0000 N 0 0 3.2513 -5.6533 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5308 -4.3571 0.0000 N 0 0 4.2342 -4.7752 0.0000 N 0 0 4.0643 -5.5756 0.0000 C 0 0 4.4079 -6.3327 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 11 22 2 0 22 23 1 0 23 24 2 0 10 24 1 0 24 25 1 0 8 25 1 0 M END > 7677060 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 5.5627 0.2372 0.0000 C 0 0 5.1257 -0.2574 0.0000 C 0 0 5.3877 -1.0401 0.0000 N 0 0 4.8410 -1.6586 0.0000 C 0 0 4.1943 -1.5273 0.0000 S 0 0 5.1029 -2.4414 0.0000 N 0 0 4.5564 -3.0599 0.0000 N 0 0 4.8183 -3.8427 0.0000 C 0 0 4.2718 -4.4612 0.0000 C 0 0 4.5324 -5.2438 0.0000 C 0 0 3.9849 -5.8610 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 2.6302 -6.3139 0.0000 O 0 0 2.8396 -6.9398 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.4636 -4.2955 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 15 26 2 0 9 26 1 0 M END > 7682361 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.8079 -1.5987 0.0000 F 0 0 -2.5211 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 19 25 1 0 15 26 2 0 26 27 1 0 11 27 1 0 27 28 2 0 9 28 1 0 M END > 7683586 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -1.2410 -0.0864 0.0000 C 0 0 -1.8103 -0.4202 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5167 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -2.5346 0.8130 0.0000 N 0 3 -3.1088 1.1385 0.0000 O 0 0 -1.9658 1.1477 0.0000 O 0 5 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 F 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 3 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 17 21 1 0 21 22 1 0 14 22 2 0 19 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 23 29 1 0 M CHG 2 8 1 10 -1 M END > 7683592 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.8216 -0.1139 0.0000 F 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 F 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 14 20 1 0 6 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 21 27 1 0 M END > 7686046 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.9495 -1.6842 0.0000 N 0 3 -3.9425 -2.3442 0.0000 O 0 0 -4.5247 -1.3605 0.0000 O 0 5 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 F 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 6 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 23 29 1 0 M CHG 2 20 1 22 -1 M END > 7686050 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -1.2496 -0.0900 0.0000 F 0 0 -3.9656 -0.0324 0.0000 C 0 0 -4.5402 0.2923 0.0000 N 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 19 20 1 0 17 21 1 0 21 22 3 0 6 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 M END > 7686058 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2469 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -1.2496 -0.0901 0.0000 F 0 0 -3.9655 -0.0324 0.0000 C 0 0 -4.5401 0.2923 0.0000 N 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 22 26 1 0 26 27 3 0 15 28 2 0 28 29 1 0 12 29 1 0 29 30 2 0 10 30 1 0 M END > 7686446 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -1.0954 -7.2631 0.0000 C 0 0 -1.0916 -6.6031 0.0000 O 0 0 -1.8039 -6.1859 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -3.2328 -6.1797 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 F 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 19 20 2 0 12 20 1 0 20 21 1 0 16 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 22 28 1 0 M END > 7686448 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -4.5062 -3.7785 0.0000 C 0 0 -3.9367 -4.1120 0.0000 C 0 0 -3.9415 -4.9376 0.0000 O 0 0 -3.2292 -5.3547 0.0000 C 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 F 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 20 21 2 0 13 21 1 0 21 22 1 0 17 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 23 29 1 0 M END > 7686454 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 -0.5182 -1.3220 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -1.6612 -1.3272 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1554 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 5.4580 -3.4466 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 8 12 1 0 12 13 1 0 5 13 2 0 10 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 14 20 1 0 M END > 7826570 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6208 -3.5091 0.0000 O 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -1.6666 -1.3320 0.0000 O 0 0 -0.5235 -1.3236 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 14 19 2 0 19 20 1 0 11 20 1 0 20 21 2 0 9 21 1 0 M END > 7826580 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 -0.5183 -1.3219 0.0000 C 0 0 -1.0884 -1.6546 0.0000 C 0 0 -1.6614 -1.3271 0.0000 O 0 0 -1.0841 -2.4801 0.0000 N 0 0 -0.3674 -2.8897 0.0000 C 0 0 -0.3676 -3.7120 0.0000 C 0 0 0.3544 -4.1334 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9632 0.0000 N 0 0 2.3301 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8900 0.0000 C 0 0 0.3548 -2.4686 0.0000 C 0 0 3.1556 -3.2857 0.0000 C 0 0 3.6144 -2.6032 0.0000 C 0 0 4.4374 -2.6600 0.0000 C 0 0 4.7999 -3.4012 0.0000 C 0 0 5.4583 -3.4466 0.0000 C 0 0 4.3392 -4.0856 0.0000 C 0 0 4.6291 -4.6786 0.0000 Cl 0 0 3.5160 -4.0289 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 8 12 1 0 12 13 1 0 5 13 2 0 10 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 2 0 14 21 1 0 M END > 7826584 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 F 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 C 0 0 -2.7023 -0.2726 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 S 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 17 21 1 0 13 22 2 0 22 23 1 0 10 23 1 0 23 24 2 0 8 24 1 0 M END > 7826588 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 -1.8085 -0.5850 0.0000 C 0 0 -1.8051 -1.2451 0.0000 C 0 0 -2.3751 -1.5779 0.0000 C 0 0 -2.3783 -0.9179 0.0000 C 0 0 -1.0884 -1.6546 0.0000 C 0 0 -0.5183 -1.3219 0.0000 O 0 0 -1.0841 -2.4801 0.0000 N 0 0 -0.3674 -2.8897 0.0000 C 0 0 -0.3676 -3.7120 0.0000 C 0 0 0.3544 -4.1334 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9632 0.0000 N 0 0 2.3301 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8900 0.0000 C 0 0 0.3548 -2.4686 0.0000 C 0 0 3.1556 -3.2857 0.0000 C 0 0 3.6144 -2.6032 0.0000 C 0 0 4.4374 -2.6600 0.0000 C 0 0 4.7999 -3.4012 0.0000 C 0 0 5.4583 -3.4466 0.0000 F 0 0 4.3392 -4.0856 0.0000 C 0 0 3.5160 -4.0289 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 11 15 1 0 15 16 1 0 8 16 2 0 13 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 17 23 1 0 M END > 7826590 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -1.6666 -1.3319 0.0000 O 0 0 -0.5236 -1.3236 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 16 21 2 0 21 22 1 0 12 22 1 0 22 23 2 0 10 23 1 0 M END > 7826610 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 -2.3750 -6.5150 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.2320 -6.5178 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4562 -3.4943 0.0000 F 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 10 14 1 0 14 15 1 0 15 16 2 0 8 16 1 0 16 17 1 0 12 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 18 24 1 0 M END > 7826618 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 -1.8022 -6.0210 0.0000 C 0 0 -1.8004 -5.3609 0.0000 C 0 0 -2.3711 -5.0295 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2813 0.0000 O 0 0 -1.0821 -4.1244 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3566 -4.1326 0.0000 C 0 0 1.0676 -3.7096 0.0000 C 0 0 1.8504 -3.9584 0.0000 N 0 0 2.3301 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3525 -2.4680 0.0000 C 0 0 -0.3685 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1555 -3.3093 0.0000 C 0 0 3.6214 -2.6317 0.0000 C 0 0 4.4439 -2.6971 0.0000 C 0 0 4.7984 -3.4420 0.0000 C 0 0 5.4563 -3.4943 0.0000 F 0 0 4.3306 -4.1215 0.0000 C 0 0 3.5082 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 9 13 1 0 13 14 1 0 14 15 2 0 7 15 1 0 15 16 1 0 11 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 17 23 1 0 M END > 7826622 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 -0.5138 -5.2813 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -1.6569 -5.2785 0.0000 O 0 0 -1.0821 -4.1244 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3566 -4.1326 0.0000 C 0 0 1.0676 -3.7096 0.0000 C 0 0 1.8504 -3.9584 0.0000 N 0 0 2.3301 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3525 -2.4680 0.0000 C 0 0 -0.3685 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1555 -3.3093 0.0000 C 0 0 3.6214 -2.6317 0.0000 C 0 0 4.4439 -2.6971 0.0000 C 0 0 4.7984 -3.4420 0.0000 C 0 0 5.4563 -3.4943 0.0000 F 0 0 4.3306 -4.1215 0.0000 C 0 0 3.5082 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 7 11 1 0 11 12 1 0 12 13 2 0 5 13 1 0 13 14 1 0 9 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 15 21 1 0 M END > 7826628 > 1 $$$$ SciTegic03261213302D 31 34 0 0 1 0 999 V2000 5.1634 -6.6860 0.0000 C 0 0 5.6013 -6.1922 0.0000 C 0 0 5.3408 -5.4089 0.0000 O 0 0 5.8885 -4.7915 0.0000 C 0 0 6.5351 -4.9240 0.0000 O 0 0 5.6281 -4.0082 0.0000 C 0 0 6.1746 -3.3902 0.0000 C 0 0 6.8214 -3.5217 0.0000 C 0 0 5.9128 -2.6080 0.0000 N 0 0 5.1043 -2.4436 0.0000 C 0 0 4.8948 -1.8177 0.0000 O 0 0 4.5578 -3.0615 0.0000 N 0 0 4.8196 -3.8438 0.0000 C 0 0 4.2718 -4.4613 0.0000 C 0 0 4.5325 -5.2439 0.0000 C 0 0 3.9849 -5.8610 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 2.6301 -6.3139 0.0000 O 0 0 2.8396 -6.9399 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.4636 -4.2956 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 6 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 17 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 22 30 1 0 25 30 1 0 20 31 2 0 14 31 1 0 M END > 7860606 > 1 $$$$ SciTegic03261213302D 29 34 0 0 0 0 999 V2000 -0.5155 -1.3218 0.0000 O 0 0 -1.0857 -1.6537 0.0000 C 0 0 -1.8016 -1.2433 0.0000 C 0 0 -1.8039 -0.4211 0.0000 C 0 0 -1.0153 -0.6650 0.0000 C 0 0 -1.5520 -0.2094 0.0000 C 0 0 -2.3326 -0.5426 0.0000 C 0 0 -3.2112 -0.2626 0.0000 C 0 0 -3.2136 0.5103 0.0000 C 0 0 -2.3574 0.8757 0.0000 C 0 0 -1.5795 0.6570 0.0000 C 0 0 -1.8441 0.4399 0.0000 C 0 0 -2.6601 -0.7865 0.0000 C 0 0 -1.0826 -2.4789 0.0000 N 0 0 -0.3666 -2.8893 0.0000 C 0 0 -0.3671 -3.7121 0.0000 C 0 0 0.3546 -4.1332 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 1.8483 -3.9630 0.0000 N 0 0 2.3296 -3.2914 0.0000 N 0 0 1.8485 -2.6397 0.0000 N 0 0 1.0666 -2.8902 0.0000 C 0 0 0.3548 -2.4691 0.0000 C 0 0 3.1548 -3.2855 0.0000 C 0 0 3.6133 -2.6032 0.0000 C 0 0 4.4361 -2.6599 0.0000 C 0 0 4.7985 -3.4008 0.0000 C 0 0 4.3380 -4.0851 0.0000 C 0 0 3.5152 -4.0284 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 6 11 1 0 10 12 1 0 4 12 1 0 8 13 1 0 4 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 18 22 1 0 22 23 1 0 15 23 2 0 20 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 M END > 8192516 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -1.9519 -7.7549 0.0000 C 0 0 -2.5221 -7.4225 0.0000 C 0 0 -3.2383 -7.8318 0.0000 C 0 0 -3.9509 -7.4163 0.0000 C 0 0 -3.9474 -6.5914 0.0000 C 0 0 -3.2312 -6.1819 0.0000 C 0 0 -2.5185 -6.5975 0.0000 C 0 0 -1.8027 -6.1864 0.0000 O 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 20 21 2 0 13 21 1 0 21 22 1 0 17 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 M END > 8222152 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -4.5062 -3.7785 0.0000 C 0 0 -3.9367 -4.1120 0.0000 C 0 0 -3.9415 -4.9376 0.0000 O 0 0 -3.2292 -5.3547 0.0000 C 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 20 21 2 0 13 21 1 0 21 22 1 0 17 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 M END > 8222158 > 1 $$$$ SciTegic03261213302D 32 37 0 0 0 0 999 V2000 -0.5199 -1.3183 0.0000 O 0 0 -1.0908 -1.6517 0.0000 C 0 0 -1.0866 -2.4787 0.0000 N 0 0 -0.3685 -2.8890 0.0000 C 0 0 -0.3685 -3.7128 0.0000 C 0 0 0.3547 -4.1348 0.0000 C 0 0 1.0681 -3.7130 0.0000 C 0 0 1.8516 -3.9642 0.0000 N 0 0 2.3226 -3.2920 0.0000 N 0 0 1.8519 -2.6381 0.0000 N 0 0 1.0681 -2.8892 0.0000 C 0 0 0.3549 -2.4671 0.0000 C 0 0 3.1495 -3.2846 0.0000 C 0 0 3.5577 -2.5577 0.0000 C 0 0 4.3827 -2.5528 0.0000 C 0 0 4.7996 -3.2747 0.0000 C 0 0 4.3913 -3.9915 0.0000 C 0 0 4.8082 -4.7034 0.0000 C 0 0 4.3999 -5.4203 0.0000 C 0 0 3.5749 -5.4253 0.0000 C 0 0 3.1580 -4.7133 0.0000 C 0 0 3.5663 -3.9965 0.0000 C 0 0 -1.8089 -1.2415 0.0000 C 0 0 -1.8147 -0.4164 0.0000 C 0 0 -2.5423 -0.0095 0.0000 C 0 0 -3.2534 -0.4276 0.0000 C 0 0 -3.9710 -0.0206 0.0000 O 0 0 -4.6821 -0.4385 0.0000 C 0 0 -4.6757 -1.2636 0.0000 C 0 0 -3.9582 -1.6706 0.0000 O 0 0 -3.2471 -1.2525 0.0000 C 0 0 -2.5294 -1.6595 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 7 11 1 0 11 12 1 0 4 12 2 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 13 22 1 0 17 22 1 0 2 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 26 31 1 0 31 32 2 0 23 32 1 0 M END > 8225237 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 7.4581 -9.0601 0.0000 F 0 0 7.6575 -8.4310 0.0000 C 0 0 8.4631 -8.2535 0.0000 C 0 0 8.7123 -7.4670 0.0000 C 0 0 8.1557 -6.8580 0.0000 C 0 0 7.3500 -7.0354 0.0000 C 0 0 6.7920 -6.4273 0.0000 N 0 0 5.9861 -6.6059 0.0000 C 0 0 5.7878 -7.2354 0.0000 O 0 0 5.4281 -5.9977 0.0000 C 0 0 4.6223 -6.1764 0.0000 S 0 0 4.0651 -5.5692 0.0000 C 0 0 4.2308 -4.7611 0.0000 N 0 0 3.5133 -4.3538 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2453 -5.6615 0.0000 N 0 0 2.8345 -6.3758 0.0000 C 0 0 3.2481 -7.0902 0.0000 C 0 0 2.9190 -7.6623 0.0000 C 0 0 7.1009 -7.8219 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 15 26 1 0 12 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 6 30 2 0 2 30 1 0 M END > 8245122 > 1 $$$$ SciTegic03261213302D 30 34 0 0 0 0 999 V2000 5.4563 -3.4939 0.0000 C 0 0 4.7983 -3.4416 0.0000 C 0 0 4.4436 -2.6967 0.0000 C 0 0 3.6212 -2.6315 0.0000 C 0 0 3.1554 -3.3091 0.0000 C 0 0 3.5082 -4.0560 0.0000 C 0 0 4.3306 -4.1213 0.0000 C 0 0 4.6144 -4.7171 0.0000 Cl 0 0 2.3300 -3.3053 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7134 0.0000 C 0 0 -0.3681 -2.8904 0.0000 C 0 0 -1.0855 -2.4818 0.0000 N 0 0 -1.0907 -1.6564 0.0000 C 0 0 -0.5212 -1.3230 0.0000 O 0 0 -1.8079 -1.2478 0.0000 C 0 0 -1.8145 -0.4244 0.0000 C 0 0 -2.5409 -0.0184 0.0000 C 0 0 -3.2506 -0.4359 0.0000 C 0 0 -3.9668 -0.0298 0.0000 O 0 0 -4.6766 -0.4473 0.0000 C 0 0 -4.6701 -1.2706 0.0000 C 0 0 -3.9537 -1.6767 0.0000 O 0 0 -3.2440 -1.2592 0.0000 C 0 0 -2.5277 -1.6653 0.0000 C 0 0 0.3524 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6347 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 5 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 21 26 1 0 26 27 2 0 18 27 1 0 14 28 2 0 28 29 1 0 11 29 1 0 29 30 2 0 9 30 1 0 M END > 8254952 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 -3.8032 -1.5883 0.0000 Br 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2391 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 11 19 2 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 M END > 8309407 > 1 $$$$ SciTegic03261213302D 19 21 0 0 0 0 999 V2000 5.8996 -5.4392 0.0000 C 0 0 5.2988 -5.7120 0.0000 C 0 0 5.1331 -6.5202 0.0000 O 0 0 4.3133 -6.6124 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5813 -5.3048 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 5 19 1 0 2 19 2 0 M END > 8315657 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 5.7778 -4.9185 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.8067 -7.1401 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 7 20 2 0 2 20 1 0 M END > 8639958 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 4.9659 -8.8413 0.0000 Cl 0 0 4.7596 -8.2144 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 5 19 1 0 19 20 2 0 2 20 1 0 M END > 8639960 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 6.8458 -5.8695 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 O 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 6 21 2 0 2 21 1 0 M END > 8639962 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 4.3232 -4.6203 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.8067 -7.1401 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 8640326 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 5.7778 -4.9185 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 5.2615 -7.4382 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 7 20 2 0 2 20 1 0 M END > 8640328 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 4.9659 -8.8413 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.4910 -6.3235 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 5 19 1 0 19 20 1 0 19 21 2 0 2 21 1 0 M END > 8640330 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 6.8458 -5.8695 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 4.8746 -8.0909 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 O 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 7 22 2 0 2 22 1 0 M END > 8640332 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2469 -0.4385 0.0000 C 0 0 -3.9647 -0.0309 0.0000 O 0 0 -3.9698 0.6290 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -1.1079 -0.0046 0.0000 O 0 0 -1.1150 0.6554 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 2 0 18 25 1 0 25 26 1 0 26 27 1 0 14 28 2 0 28 29 1 0 11 29 1 0 29 30 2 0 9 30 1 0 M END > 8645480 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -3.9593 0.6400 0.0000 C 0 0 -3.9558 -0.0200 0.0000 O 0 0 -3.2391 -0.4296 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 F 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.0990 -0.0014 0.0000 O 0 0 -1.1043 0.6586 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 13 17 1 0 17 18 1 0 10 18 2 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 19 25 1 0 6 26 1 0 26 27 1 0 27 28 1 0 26 29 2 0 3 29 1 0 M END > 8645490 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -3.9505 -7.2509 0.0000 C 0 0 -3.9486 -6.5909 0.0000 O 0 0 -3.2328 -6.1797 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 F 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.0916 -6.6031 0.0000 O 0 0 -1.0954 -7.2631 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 12 16 1 0 16 17 1 0 17 18 2 0 10 18 1 0 18 19 1 0 14 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 6 27 1 0 27 28 1 0 28 29 1 0 27 30 2 0 3 30 1 0 M END > 8645492 > 1 $$$$ SciTegic03261213302D 23 25 0 0 1 0 999 V2000 3.3549 -4.4198 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 3.1757 -5.6961 0.0000 C 0 0 3.9840 -5.8635 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0512 -6.8155 0.0000 C 0 0 5.3092 -7.5991 0.0000 C 0 0 4.7595 -8.2143 0.0000 C 0 0 3.9519 -8.0459 0.0000 C 0 0 3.6939 -7.2623 0.0000 C 0 0 5.0160 -8.9989 0.0000 C 0 0 4.5755 -9.4905 0.0000 O 0 0 5.6618 -9.1347 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 8 11 1 0 11 12 2 0 11 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 8645718 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 6.5590 -7.2744 0.0000 O 0 0 6.1192 -7.7665 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 8824369 > 1 $$$$ SciTegic03261213302D 17 19 0 0 0 0 999 V2000 2.9151 -6.2320 0.0000 C 0 0 3.2441 -5.6603 0.0000 N 0 0 4.0635 -5.5680 0.0000 C 0 0 4.5085 -6.0550 0.0000 S 0 0 4.2291 -4.7603 0.0000 N 0 0 3.5120 -4.3532 0.0000 N 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 M END > 8826960 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 4.6141 -4.7174 0.0000 Cl 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 13 23 2 0 23 24 1 0 10 24 1 0 24 25 2 0 8 25 1 0 M END > 8831457 > 1 $$$$ SciTegic03261213302D 16 18 0 0 0 0 999 V2000 2.9991 -6.8759 0.0000 N 0 0 2.7448 -6.2669 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 16 1 0 11 16 1 0 M END > 8874596 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 5.6769 -4.1678 0.0000 C 0 0 5.8864 -4.7937 0.0000 O 0 0 5.3397 -5.4122 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 4.2447 -6.6463 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 7 21 2 0 3 21 1 0 M END > 9809486 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 6.2484 -6.3369 0.0000 C 0 0 5.6026 -6.2012 0.0000 O 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 9877000 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 Cl 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 N 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 13 23 2 0 23 24 1 0 10 24 1 0 24 25 2 0 8 25 1 0 M END > 9908500 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 Cl 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 N 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 13 23 2 0 23 24 1 0 10 24 1 0 24 25 2 0 8 25 1 0 M END > 9908504 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 7.0787 -4.9179 0.0000 C 0 0 6.7960 -4.3217 0.0000 C 0 0 5.9734 -4.2546 0.0000 C 0 0 5.6198 -3.5091 0.0000 C 0 0 4.7973 -3.4419 0.0000 C 0 0 4.4429 -2.6972 0.0000 C 0 0 3.6206 -2.6319 0.0000 C 0 0 3.1549 -3.3092 0.0000 C 0 0 3.5074 -4.0560 0.0000 C 0 0 4.3297 -4.1213 0.0000 C 0 0 2.3297 -3.3054 0.0000 N 0 0 1.8501 -3.9582 0.0000 N 0 0 1.0675 -3.7095 0.0000 C 0 0 0.3568 -4.1323 0.0000 C 0 0 -0.3661 -3.7130 0.0000 C 0 0 -0.3681 -2.8910 0.0000 C 0 0 -1.0857 -2.4835 0.0000 N 0 0 -1.0921 -1.6582 0.0000 C 0 0 -0.5231 -1.3241 0.0000 O 0 0 -1.8097 -1.2508 0.0000 C 0 0 -1.8149 -0.5910 0.0000 C 0 0 0.3527 -2.4683 0.0000 C 0 0 1.0655 -2.8875 0.0000 C 0 0 1.8468 -2.6350 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 16 22 2 0 22 23 1 0 13 23 1 0 23 24 2 0 11 24 1 0 M END > 9909189 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -3.9399 -2.3333 0.0000 C 0 0 -3.9451 -1.6733 0.0000 O 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2391 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 F 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 2 0 17 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 21 27 1 0 M END > 9910875 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.9647 -0.0309 0.0000 O 0 0 -3.9698 0.6290 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.9494 -1.6843 0.0000 N 0 3 -3.9425 -2.3442 0.0000 O 0 0 -4.5246 -1.3606 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 2 0 18 25 1 0 24 26 1 0 26 27 2 0 26 28 1 0 14 29 2 0 29 30 1 0 11 30 1 0 30 31 2 0 9 31 1 0 M CHG 2 26 1 28 -1 M END > 9915815 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 7.4922 -6.8596 0.0000 C 0 0 6.8371 -6.7790 0.0000 C 0 0 6.3398 -7.4378 0.0000 O 0 0 5.5205 -7.3370 0.0000 C 0 0 5.0224 -7.9947 0.0000 C 0 0 4.2039 -7.8922 0.0000 C 0 0 3.8832 -7.1320 0.0000 C 0 0 4.3814 -6.4743 0.0000 C 0 0 5.2000 -6.5768 0.0000 C 0 0 3.0644 -7.0279 0.0000 C 0 0 2.6651 -7.5533 0.0000 O 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9265 -6.1616 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8496 0.0000 C 0 0 3.2451 -5.6109 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 C 0 0 -1.0896 -1.8217 0.0000 F 0 0 -1.6540 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 23 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 M END > 9979157 > 1 $$$$ SciTegic03261213302D 28 32 0 0 0 0 999 V2000 3.3160 -7.6354 0.0000 N 0 0 3.0619 -7.0267 0.0000 C 0 0 2.7438 -6.2654 0.0000 C 0 0 1.9261 -6.1602 0.0000 C 0 0 1.6082 -5.3993 0.0000 C 0 0 2.1071 -4.7461 0.0000 C 0 0 2.9262 -4.8489 0.0000 C 0 0 3.2440 -5.6098 0.0000 C 0 0 4.0623 -5.7150 0.0000 C 0 0 4.7165 -5.7993 0.0000 N 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 0.7900 -5.2937 0.0000 N 0 0 0.4132 -4.5836 0.0000 N 0 0 -0.3952 -4.7257 0.0000 C 0 0 -1.0431 -4.2120 0.0000 C 0 0 -1.8152 -4.5311 0.0000 C 0 0 -1.9267 -5.3454 0.0000 C 0 0 -1.2690 -5.8603 0.0000 C 0 0 -0.5069 -5.5399 0.0000 C 0 0 0.2336 -5.8943 0.0000 N 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 3 0 6 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 5 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 2 0 20 28 1 0 M END > 9985926 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 3.4989 -8.5429 0.0000 C 0 0 3.9396 -8.0516 0.0000 C 0 0 3.6837 -7.2669 0.0000 C 0 0 4.2350 -6.6525 0.0000 O 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 5.1751 -5.3881 0.0000 Br 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 10 11 1 0 7 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 9999078 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 3.9444 -1.6249 0.0000 C 0 0 3.5037 -2.1162 0.0000 C 0 0 3.7595 -2.9010 0.0000 C 0 0 3.2083 -3.5153 0.0000 O 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 5.1751 -5.3881 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 4.1850 -6.4948 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 5 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 9999138 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 7.3029 -7.3001 0.0000 C 0 0 6.6572 -7.1635 0.0000 C 0 0 6.4008 -6.3790 0.0000 C 0 0 5.5932 -6.2082 0.0000 C 0 0 5.3367 -5.4236 0.0000 O 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.7118 -3.9772 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 11 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 9999284 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 6.5343 -4.9269 0.0000 F 0 0 5.8876 -4.7948 0.0000 C 0 0 5.6789 -4.1686 0.0000 F 0 0 6.3254 -4.3009 0.0000 F 0 0 5.3397 -5.4122 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 4.2447 -6.6463 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 9 23 2 0 5 23 1 0 M END > 10083941 > 1 $$$$ SciTegic03261213302D 23 26 0 0 0 0 999 V2000 -1.0840 -2.4802 0.0000 N 0 0 -1.0882 -1.6547 0.0000 N 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.8091 -0.4197 0.0000 C 0 0 -2.4780 0.0510 0.0000 C 0 0 -2.2255 0.8365 0.0000 O 0 0 -1.4006 0.8390 0.0000 C 0 0 -1.1431 0.0551 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1554 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 1 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 12 16 1 0 16 17 1 0 9 17 2 0 14 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 M END > 10656334 > 1 $$$$ SciTegic03261213302D 13 15 0 0 0 0 999 V2000 2.9750 -3.2943 0.0000 N 0 0 2.3153 -3.2972 0.0000 N 0 0 1.8625 -3.9655 0.0000 N 0 0 1.0661 -3.7097 0.0000 C 0 0 0.3562 -4.1215 0.0000 C 0 0 -0.3719 -3.7287 0.0000 C 0 0 -1.1676 -3.9695 0.0000 N 0 0 -1.6222 -3.3024 0.0000 N 0 0 -1.1694 -2.6256 0.0000 N 0 0 -0.3730 -2.8813 0.0000 C 0 0 0.3540 -2.4695 0.0000 C 0 0 1.0650 -2.8879 0.0000 C 0 0 1.8608 -2.6387 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 6 10 1 0 10 11 2 0 11 12 1 0 4 12 1 0 12 13 2 0 2 13 1 0 M END > 10656336 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2726 0.0000 C 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 2 0 14 23 2 0 23 24 1 0 10 24 1 0 24 25 2 0 8 25 1 0 M END > 10659508 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 4.7118 -3.9772 0.0000 Cl 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.7315 -6.1906 0.0000 Br 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 2 8 1 0 7 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 10801816 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 -2.3822 -0.0924 0.0000 C 0 0 -1.8090 -0.4198 0.0000 C 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.0881 -1.6548 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 F 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 10 14 1 0 14 15 1 0 7 15 2 0 12 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 16 22 1 0 M END > 10803550 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -3.9593 0.6399 0.0000 C 0 0 -3.9558 -0.0200 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.8032 -1.5883 0.0000 Br 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 F 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 6 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 22 28 1 0 M END > 10803588 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2726 0.0000 C 0 0 -2.9763 0.3279 0.0000 Br 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 18 23 2 0 14 24 2 0 24 25 1 0 10 25 1 0 25 26 2 0 8 26 1 0 M END > 10804582 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 6.1151 -6.1004 0.0000 C 0 0 5.5769 -5.7184 0.0000 C 0 0 4.9771 -5.9937 0.0000 C 0 0 5.6535 -4.8965 0.0000 C 0 0 4.9804 -4.4188 0.0000 N 0 0 5.0595 -3.5972 0.0000 C 0 0 4.5220 -3.2141 0.0000 O 0 0 5.8103 -3.2544 0.0000 C 0 0 5.8906 -2.4334 0.0000 C 0 0 6.6417 -2.0922 0.0000 C 0 0 7.3127 -2.5723 0.0000 C 0 0 7.2325 -3.3933 0.0000 N 0 0 6.4813 -3.7344 0.0000 C 0 0 4.2308 -4.7611 0.0000 C 0 0 4.0651 -5.5692 0.0000 N 0 0 3.2453 -5.6615 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5133 -4.3538 0.0000 S 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 5 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 17 28 1 0 14 28 1 0 M END > 10996090 > 1 $$$$ SciTegic03261213302D 27 30 0 0 1 0 999 V2000 6.9421 -4.9349 0.0000 C 0 0 6.4040 -4.5530 0.0000 C 0 0 6.4556 -4.0054 0.0000 C 0 0 5.6534 -4.8965 0.0000 C 0 0 4.9804 -4.4188 0.0000 N 0 0 5.0594 -3.5972 0.0000 C 0 0 4.5220 -3.2141 0.0000 O 0 0 5.8103 -3.2544 0.0000 C 0 0 5.9650 -2.4513 0.0000 C 0 0 6.7847 -2.3590 0.0000 C 0 0 7.1259 -3.1101 0.0000 C 0 0 6.5168 -3.6667 0.0000 O 0 0 4.2308 -4.7611 0.0000 C 0 0 4.0651 -5.5692 0.0000 N 0 0 3.2453 -5.6615 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5133 -4.3538 0.0000 S 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 8 12 1 0 5 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 16 27 1 0 13 27 1 0 M END > 10996092 > 1 $$$$ SciTegic03261213302D 18 20 0 0 0 0 999 V2000 5.6586 -3.3231 0.0000 C 0 0 5.0585 -3.5971 0.0000 C 0 0 4.9794 -4.4185 0.0000 N 0 0 4.2299 -4.7607 0.0000 C 0 0 4.0643 -5.5686 0.0000 N 0 0 3.2447 -5.6609 0.0000 N 0 0 2.9156 -4.9123 0.0000 C 0 0 2.1075 -4.7450 0.0000 C 0 0 1.8483 -3.9629 0.0000 N 0 0 2.3296 -3.2914 0.0000 N 0 0 1.8486 -2.6397 0.0000 N 0 0 1.0666 -2.8902 0.0000 C 0 0 0.3549 -2.4690 0.0000 C 0 0 -0.3670 -2.8898 0.0000 C 0 0 -0.3672 -3.7118 0.0000 C 0 0 0.3545 -4.1330 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 3.5126 -4.3535 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 7 18 1 0 4 18 1 0 M END > 10996234 > 1 $$$$ SciTegic03261213302D 25 28 0 0 1 0 999 V2000 -0.9379 -4.0433 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8504 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0561 0.4328 0.0000 C 0 0 2.6556 0.9573 0.0000 S 0 0 3.8747 0.5387 0.0000 N 0 0 4.1928 1.3005 0.0000 C 0 0 5.0113 1.4066 0.0000 C 0 0 5.3960 2.1284 0.0000 C 0 0 6.2066 1.9747 0.0000 C 0 0 6.3109 1.1564 0.0000 C 0 0 5.5648 0.8042 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 21 25 1 0 M END > 11003654 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 4.9425 -9.2814 0.0000 C 0 0 5.3417 -8.7558 0.0000 O 0 0 5.0224 -7.9947 0.0000 C 0 0 4.2039 -7.8922 0.0000 C 0 0 3.8832 -7.1320 0.0000 C 0 0 4.3814 -6.4743 0.0000 C 0 0 5.2000 -6.5768 0.0000 C 0 0 5.6969 -5.9177 0.0000 O 0 0 5.4396 -5.3100 0.0000 C 0 0 5.5205 -7.3370 0.0000 C 0 0 6.3393 -7.4412 0.0000 O 0 0 6.5949 -8.0496 0.0000 C 0 0 3.0644 -7.0279 0.0000 C 0 0 2.6651 -7.5533 0.0000 O 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9265 -6.1616 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8496 0.0000 C 0 0 3.2451 -5.6109 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5609 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 3 10 1 0 10 11 1 0 11 12 1 0 5 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 15 20 1 0 18 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 28 29 1 0 29 30 2 0 21 30 1 0 24 30 1 0 M END > 11003936 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 3.8054 -7.1377 0.0000 C 0 0 4.2441 -6.6447 0.0000 O 0 0 3.9849 -5.8610 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.4636 -4.2956 0.0000 C 0 0 4.2718 -4.4613 0.0000 C 0 0 4.7099 -3.9676 0.0000 Br 0 0 4.5325 -5.2439 0.0000 C 0 0 5.1790 -5.3765 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 5 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 3 19 1 0 19 20 1 0 M END > 11009112 > 1 $$$$ SciTegic03261213302D 20 23 0 0 0 0 999 V2000 -0.3771 -0.5743 0.0000 N 0 0 -0.3774 -1.2343 0.0000 C 0 0 -1.0934 -1.6500 0.0000 C 0 0 -1.0601 -2.4713 0.0000 N 0 0 -0.3734 -2.8898 0.0000 C 0 0 -0.3452 -3.7024 0.0000 C 0 0 0.3465 -4.1296 0.0000 C 0 0 1.0625 -3.7138 0.0000 C 0 0 1.8570 -3.9763 0.0000 N 0 0 2.3394 -3.2992 0.0000 N 0 0 1.8451 -2.6290 0.0000 N 0 0 1.0605 -2.8861 0.0000 C 0 0 0.3425 -2.4741 0.0000 C 0 0 0.3456 -1.6550 0.0000 N 0 0 3.1647 -3.2925 0.0000 C 0 0 3.6220 -2.6092 0.0000 C 0 0 4.4451 -2.6642 0.0000 C 0 0 4.8089 -3.4047 0.0000 C 0 0 4.3496 -4.0900 0.0000 C 0 0 3.5266 -4.0348 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 8 12 1 0 12 13 1 0 5 13 1 0 13 14 2 0 2 14 1 0 10 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 M END > 11037620 > 1 $$$$ SciTegic03261213302D 20 23 0 0 0 0 999 V2000 -1.6718 -1.3324 0.0000 N 0 0 -1.0934 -1.6500 0.0000 C 0 0 -0.3774 -1.2343 0.0000 C 0 0 0.3456 -1.6550 0.0000 N 0 0 0.3425 -2.4741 0.0000 C 0 0 -0.3734 -2.8898 0.0000 C 0 0 -0.3452 -3.7024 0.0000 C 0 0 0.3465 -4.1296 0.0000 C 0 0 1.0625 -3.7138 0.0000 C 0 0 1.8570 -3.9763 0.0000 N 0 0 2.3394 -3.2992 0.0000 N 0 0 1.8451 -2.6290 0.0000 N 0 0 1.0605 -2.8861 0.0000 C 0 0 3.1647 -3.2925 0.0000 C 0 0 3.6220 -2.6092 0.0000 C 0 0 4.4451 -2.6642 0.0000 C 0 0 4.8089 -3.4047 0.0000 C 0 0 4.3496 -4.0900 0.0000 C 0 0 3.5266 -4.0348 0.0000 C 0 0 -1.0601 -2.4713 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 5 13 1 0 9 13 1 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 6 20 2 0 2 20 1 0 M END > 11037658 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 1.3352 -10.3244 0.0000 C 0 0 1.5940 -9.7176 0.0000 C 0 0 2.4130 -9.6179 0.0000 O 0 0 2.7366 -8.8591 0.0000 C 0 0 2.3404 -8.3317 0.0000 O 0 0 3.5542 -8.7595 0.0000 C 0 0 4.1172 -9.3639 0.0000 C 0 0 3.9914 -10.0115 0.0000 C 0 0 4.8510 -9.0213 0.0000 N 0 0 5.4262 -9.3442 0.0000 C 0 0 4.7600 -8.2054 0.0000 C 0 0 5.3134 -7.5912 0.0000 C 0 0 5.0436 -6.8006 0.0000 C 0 0 4.2380 -6.6380 0.0000 C 0 0 3.9786 -5.8548 0.0000 O 0 0 3.1708 -5.6873 0.0000 C 0 0 2.9115 -4.9041 0.0000 C 0 0 3.3503 -4.4116 0.0000 O 0 0 2.1037 -4.7366 0.0000 C 0 0 1.8444 -3.9533 0.0000 N 0 0 2.3297 -3.2939 0.0000 N 0 0 1.8492 -2.6419 0.0000 N 0 0 1.0673 -2.8917 0.0000 C 0 0 0.3562 -2.4700 0.0000 C 0 0 -0.3659 -2.8902 0.0000 C 0 0 -0.3668 -3.7120 0.0000 C 0 0 0.3544 -4.1337 0.0000 C 0 0 1.0664 -3.7134 0.0000 C 0 0 3.6827 -7.2621 0.0000 C 0 0 3.9545 -8.0428 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 14 29 1 0 29 30 2 0 6 30 1 0 11 30 1 0 M END > 11061015 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 5.7879 -7.2354 0.0000 O 0 0 5.9862 -6.6060 0.0000 C 0 0 6.6305 -6.4631 0.0000 O 0 0 5.4281 -5.9977 0.0000 C 0 0 4.6223 -6.1765 0.0000 S 0 0 4.0652 -5.5692 0.0000 C 0 0 4.2308 -4.7611 0.0000 N 0 0 3.5133 -4.3538 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2454 -5.6615 0.0000 N 0 0 2.8336 -6.3769 0.0000 C 0 0 2.0142 -6.4428 0.0000 C 0 0 1.6607 -7.1882 0.0000 C 0 0 2.1296 -7.8670 0.0000 C 0 0 2.9519 -7.8003 0.0000 C 0 0 3.3053 -7.0549 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 9 20 1 0 6 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 M END > 11474497 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 2.9151 -6.2320 0.0000 C 0 0 3.2441 -5.6603 0.0000 N 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.5120 -4.3532 0.0000 N 0 0 4.2291 -4.7603 0.0000 N 0 0 4.0635 -5.5680 0.0000 C 0 0 4.6204 -6.1750 0.0000 S 0 0 5.4258 -5.9964 0.0000 C 0 0 5.9836 -6.6043 0.0000 C 0 0 6.6275 -6.4614 0.0000 O 0 0 5.7854 -7.2333 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 3 14 2 0 14 15 1 0 15 16 2 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 M END > 11474499 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 2.9161 -6.2334 0.0000 C 0 0 3.2453 -5.6615 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5133 -4.3538 0.0000 N 0 0 4.2308 -4.7611 0.0000 N 0 0 4.0651 -5.5692 0.0000 C 0 0 4.6223 -6.1764 0.0000 S 0 0 5.4281 -5.9977 0.0000 C 0 0 5.9862 -6.6059 0.0000 C 0 0 5.7879 -7.2353 0.0000 O 0 0 6.7920 -6.4273 0.0000 C 0 0 7.3993 -6.9752 0.0000 C 0 0 8.1092 -6.5551 0.0000 C 0 0 7.9290 -5.7500 0.0000 C 0 0 7.1076 -5.6726 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 3 14 2 0 14 15 1 0 15 16 2 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 21 25 1 0 M END > 11474869 > 1 $$$$ SciTegic03261213302D 33 37 0 0 0 0 999 V2000 -0.9379 -4.0432 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.0561 0.4327 0.0000 C 0 0 3.8746 0.5387 0.0000 C 0 0 4.2751 0.0141 0.0000 O 0 0 4.1927 1.3004 0.0000 N 0 0 5.0112 1.4065 0.0000 C 0 0 5.3292 2.1682 0.0000 C 0 0 6.1473 2.2754 0.0000 C 0 0 6.4635 3.0373 0.0000 C 0 0 5.9617 3.6922 0.0000 C 0 0 5.1437 3.5851 0.0000 C 0 0 4.8275 2.8231 0.0000 C 0 0 5.5121 0.7504 0.0000 C 0 0 6.3305 0.8549 0.0000 C 0 0 6.8303 0.1985 0.0000 C 0 0 6.5117 -0.5625 0.0000 C 0 0 5.6933 -0.6670 0.0000 C 0 0 5.1936 -0.0106 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 19 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 26 31 1 0 14 32 1 0 32 33 1 0 11 33 1 0 M END > 11476476 > 1 $$$$ SciTegic03261213302D 28 30 0 0 0 0 999 V2000 2.7542 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0857 -2.4831 0.0000 C 0 0 -1.0912 -1.8231 0.0000 O 0 0 -1.7973 -2.9015 0.0000 N 0 0 -1.7917 -3.5615 0.0000 C 0 0 -2.5156 -2.4949 0.0000 C 0 0 -3.2272 -2.9134 0.0000 C 0 0 -3.2218 -3.5734 0.0000 O 0 0 -3.9456 -2.5068 0.0000 N 0 0 -4.6571 -2.9253 0.0000 C 0 0 -5.3758 -2.5200 0.0000 C 0 0 -5.3824 -1.8600 0.0000 C 0 0 -6.0861 -2.9396 0.0000 C 0 0 -6.0778 -3.7645 0.0000 C 0 0 -6.6461 -4.1003 0.0000 C 0 0 -5.3592 -4.1699 0.0000 C 0 0 -4.6489 -3.7503 0.0000 C 0 0 -4.0741 -4.0745 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 20 27 1 0 27 28 1 0 M END > 11995520 > 1 $$$$ SciTegic03261213302D 20 22 0 0 1 0 999 V2000 1.6689 -5.2382 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 3.9849 -5.8610 0.0000 C 0 0 4.5325 -5.2439 0.0000 C 0 0 4.2718 -4.4613 0.0000 C 0 0 3.4636 -4.2956 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4832 0.0000 C 0 0 -1.6545 -2.8176 0.0000 O 0 0 -1.0910 -1.8232 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 2 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 14 18 1 0 18 19 2 0 18 20 1 0 M END > 13191675 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 -2.3822 -0.0924 0.0000 C 0 0 -1.8090 -0.4198 0.0000 C 0 0 -1.8048 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 10 14 1 0 14 15 1 0 7 15 2 0 12 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 16 22 1 0 M END > 13324048 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 4.8155 -1.8931 0.0000 C 0 0 5.6409 -1.8988 0.0000 C 0 0 6.0589 -1.1871 0.0000 O 0 0 6.8844 -1.1927 0.0000 C 0 0 7.3032 -0.4820 0.0000 C 0 0 8.1281 -0.4894 0.0000 C 0 0 8.5342 -1.2074 0.0000 C 0 0 8.1155 -1.9182 0.0000 C 0 0 7.2905 -1.9108 0.0000 C 0 0 4.3974 -2.6049 0.0000 O 0 0 3.5721 -2.5992 0.0000 C 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0676 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 1 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 15 20 1 0 20 21 2 0 13 21 1 0 M END > 13326778 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 -1.8022 -6.0209 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 O 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1981 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3290 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 9 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 15 20 1 0 M END > 13334789 > 1 $$$$ SciTegic03261213302D 11 12 0 0 0 0 999 V2000 2.0526 -4.5864 0.0000 O 0 0 1.8461 -3.9614 0.0000 N 0 0 2.3262 -3.2914 0.0000 N 0 0 1.8464 -2.6412 0.0000 N 0 0 1.0662 -2.8912 0.0000 C 0 0 0.3562 -2.4710 0.0000 C 0 0 0.3585 -1.8127 0.0000 Cl 0 0 -0.3639 -2.8908 0.0000 C 0 0 -0.3641 -3.7108 0.0000 C 0 0 0.3558 -4.1310 0.0000 C 0 0 1.0660 -3.7112 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 2 11 1 0 5 11 1 0 M END > 13335128 > 1 $$$$ SciTegic03261213302D 19 21 0 0 0 0 999 V2000 4.6994 -6.0410 0.0000 F 0 0 4.3741 -5.4666 0.0000 C 0 0 4.7925 -4.7556 0.0000 C 0 0 4.3859 -4.0378 0.0000 C 0 0 3.5609 -4.0309 0.0000 C 0 0 3.1426 -4.7420 0.0000 C 0 0 3.5491 -5.4599 0.0000 C 0 0 3.1541 -3.3126 0.0000 S 0 0 3.4890 -2.7439 0.0000 O 0 0 3.8141 -3.3182 0.0000 O 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 13 18 1 0 18 19 2 0 11 19 1 0 M END > 13396142 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 6.2470 -6.3274 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 5.7778 -4.9185 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 5 19 1 0 19 20 2 0 2 20 1 0 20 21 1 0 M END > 13602620 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 6.5332 -4.9382 0.0000 C 0 0 5.8870 -4.8044 0.0000 C 0 0 5.3374 -5.4202 0.0000 O 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 3.2083 -3.5153 0.0000 O 0 0 3.7595 -2.9010 0.0000 C 0 0 3.5549 -2.2735 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 8 12 2 0 4 12 1 0 7 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 13738475 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 3.7942 -7.1437 0.0000 C 0 0 4.2350 -6.6525 0.0000 O 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 3.2583 -3.6731 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 5.1751 -5.3881 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 3 9 1 0 9 10 1 0 5 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 13738593 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 3.7942 -7.1437 0.0000 C 0 0 4.2350 -6.6525 0.0000 O 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 3.2083 -3.5153 0.0000 O 0 0 3.6491 -3.0241 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 5.1751 -5.3881 0.0000 Br 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 2 0 3 10 1 0 10 11 1 0 5 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 13738597 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 3.5549 -2.2735 0.0000 C 0 0 3.7595 -2.9010 0.0000 C 0 0 3.2083 -3.5153 0.0000 O 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2366 -6.6520 0.0000 C 0 0 4.8825 -6.7876 0.0000 C 0 0 3.7963 -7.1437 0.0000 C 0 0 4.4422 -7.2791 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 7 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 M END > 13738599 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 3.5549 -2.2735 0.0000 C 0 0 3.7595 -2.9010 0.0000 C 0 0 3.2083 -3.5153 0.0000 O 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2350 -6.6525 0.0000 C 0 0 3.7942 -7.1437 0.0000 C 0 0 4.8807 -6.7888 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 7 22 1 0 22 23 1 0 22 24 1 0 M END > 13738601 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 3.5549 -2.2735 0.0000 C 0 0 3.7595 -2.9010 0.0000 C 0 0 3.2083 -3.5153 0.0000 O 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 5.1751 -5.3881 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2350 -6.6525 0.0000 C 0 0 3.7942 -7.1437 0.0000 C 0 0 4.8807 -6.7888 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 4 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 8 23 1 0 23 24 1 0 23 25 1 0 M END > 13738603 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 6.2389 -6.3447 0.0000 C 0 0 5.5932 -6.2082 0.0000 C 0 0 5.3367 -5.4236 0.0000 O 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.7315 -6.1906 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.7118 -3.9772 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 4 10 1 0 10 11 1 0 8 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 13738605 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 6.2389 -6.3447 0.0000 C 0 0 5.5932 -6.2082 0.0000 C 0 0 5.3367 -5.4236 0.0000 O 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.8221 -3.8539 0.0000 C 0 0 4.6165 -3.2268 0.0000 C 0 0 5.4681 -3.9894 0.0000 C 0 0 5.2624 -3.3623 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 7 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 13738609 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.8079 -1.5987 0.0000 F 0 0 -2.5211 -1.6693 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 F 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 14 20 1 0 6 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 21 27 1 0 M END > 14089005 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.9665 -0.0339 0.0000 N 0 3 -4.5344 -0.3699 0.0000 O 0 0 -3.9737 0.6261 0.0000 O 0 5 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 F 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 17 20 1 0 20 21 2 0 20 22 1 0 6 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 23 29 1 0 M CHG 2 20 1 22 -1 M END > 14089009 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6578 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2469 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -2.5424 0.6405 0.0000 C 0 0 -1.8181 -0.4254 0.0000 C 0 0 -1.1062 -0.0075 0.0000 O 0 0 -0.5321 -0.3329 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 18 24 1 0 24 25 1 0 25 26 1 0 14 27 2 0 27 28 1 0 11 28 1 0 28 29 2 0 9 29 1 0 M END > 14089011 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -0.5241 -0.3313 0.0000 C 0 0 -1.0973 -0.0043 0.0000 O 0 0 -1.8103 -0.4202 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -2.5318 0.6476 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -2.5167 -1.6623 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 3 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 22 28 1 0 M END > 14089065 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -3.9593 0.6399 0.0000 C 0 0 -3.9558 -0.0200 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.8032 -1.5883 0.0000 Br 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 6 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 M END > 15100653 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -1.8163 1.8903 0.0000 Cl 0 0 -1.8143 1.2303 0.0000 C 0 0 -2.5275 0.8156 0.0000 C 0 0 -2.5249 -0.0094 0.0000 C 0 0 -1.8091 -0.4197 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 3.1554 -3.2857 0.0000 C 0 0 3.6142 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 4.3389 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 -1.0959 -0.0050 0.0000 C 0 0 -1.0986 0.8200 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 13 17 1 0 17 18 1 0 10 18 2 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 5 25 1 0 25 26 2 0 2 26 1 0 M END > 15100679 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.9665 -0.0339 0.0000 N 0 3 -4.5344 -0.3700 0.0000 O 0 0 -3.9737 0.6261 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 20 23 1 0 23 24 2 0 23 25 1 0 13 26 2 0 26 27 1 0 10 27 1 0 27 28 2 0 8 28 1 0 M CHG 2 23 1 25 -1 M END > 15100789 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.9647 -0.0309 0.0000 O 0 0 -3.9698 0.6290 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.8078 -1.5987 0.0000 Cl 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 1 0 24 26 2 0 18 26 1 0 14 27 2 0 27 28 1 0 11 28 1 0 28 29 2 0 9 29 1 0 M END > 15100881 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -2.5456 0.8059 0.0000 O 0 0 -3.1206 1.1298 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.9494 -1.6843 0.0000 O 0 0 -3.9425 -2.3442 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 20 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 24 27 2 0 18 27 1 0 14 28 2 0 28 29 1 0 11 29 1 0 29 30 2 0 9 30 1 0 M END > 15100883 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.9647 -0.0309 0.0000 O 0 0 -3.9698 0.6290 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.9494 -1.6843 0.0000 O 0 0 -3.9425 -2.3442 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 1 0 26 27 1 0 25 28 2 0 19 28 1 0 15 29 2 0 29 30 1 0 12 30 1 0 30 31 2 0 10 31 1 0 M END > 15101065 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -1.9619 1.1484 0.0000 C 0 0 -2.5313 0.8147 0.0000 C 0 0 -3.2485 1.2225 0.0000 C 0 0 -3.9602 0.8053 0.0000 C 0 0 -3.9547 -0.0196 0.0000 C 0 0 -3.2376 -0.4274 0.0000 C 0 0 -2.5258 -0.0103 0.0000 C 0 0 -1.8091 -0.4198 0.0000 O 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 F 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 22 28 1 0 M END > 15101295 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 5.9947 -2.9615 0.0000 C 0 0 5.6211 -3.5057 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 Cl 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 6 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 15 25 2 0 25 26 1 0 12 26 1 0 26 27 2 0 10 27 1 0 M END > 15101657 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -3.9399 -2.3333 0.0000 C 0 0 -3.9451 -1.6733 0.0000 O 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2391 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.6231 -3.4563 0.0000 O 0 0 5.9909 -2.9082 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 4.6287 -4.6785 0.0000 Cl 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 2 0 17 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 1 0 27 29 2 0 21 29 1 0 M END > 15101707 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -4.5265 -0.3576 0.0000 C 0 0 -3.9575 -0.0230 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.6231 -3.4563 0.0000 O 0 0 5.9909 -2.9082 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 4.6287 -4.6785 0.0000 Cl 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 2 0 17 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 1 0 27 29 2 0 21 29 1 0 M END > 15101709 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -4.5072 -2.8337 0.0000 C 0 0 -3.9385 -2.4988 0.0000 C 0 0 -3.9451 -1.6733 0.0000 O 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2391 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.6231 -3.4563 0.0000 O 0 0 5.9909 -2.9082 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 4.6287 -4.6785 0.0000 Cl 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 25 28 1 0 28 29 1 0 28 30 2 0 22 30 1 0 M END > 15101721 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -5.2435 -0.1163 0.0000 C 0 0 -4.6691 -0.4414 0.0000 C 0 0 -3.9575 -0.0230 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.6231 -3.4563 0.0000 O 0 0 5.9909 -2.9082 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 4.6287 -4.6785 0.0000 Cl 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 25 28 1 0 28 29 1 0 28 30 2 0 22 30 1 0 M END > 15101727 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -1.0954 -7.2631 0.0000 C 0 0 -1.0916 -6.6031 0.0000 O 0 0 -1.8039 -6.1859 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -3.2328 -6.1797 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 19 20 2 0 12 20 1 0 20 21 1 0 16 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 M END > 15101937 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -3.9505 -7.2508 0.0000 C 0 0 -3.9486 -6.5909 0.0000 O 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -3.9415 -4.9376 0.0000 O 0 0 -3.9377 -4.2776 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 6 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 21 22 2 0 14 22 1 0 22 23 1 0 18 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 M END > 15101941 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 -2.3750 -6.5150 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 9 13 1 0 13 14 1 0 14 15 2 0 7 15 1 0 15 16 1 0 11 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 M END > 15101955 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 -3.0922 -7.7505 0.0000 C 0 0 -2.5200 -7.4219 0.0000 C 0 0 -2.5176 -6.5967 0.0000 C 0 0 -1.8020 -6.1857 0.0000 C 0 0 -1.7996 -5.3604 0.0000 C 0 0 -1.0840 -4.9494 0.0000 C 0 0 -0.5134 -5.2807 0.0000 O 0 0 -1.0817 -4.1241 0.0000 N 0 0 -0.3661 -3.7130 0.0000 C 0 0 0.3568 -4.1323 0.0000 C 0 0 1.0675 -3.7095 0.0000 C 0 0 1.8501 -3.9582 0.0000 N 0 0 2.3296 -3.3054 0.0000 N 0 0 1.8469 -2.6350 0.0000 N 0 0 1.0655 -2.8875 0.0000 C 0 0 0.3527 -2.4683 0.0000 C 0 0 -0.3681 -2.8910 0.0000 C 0 0 -0.9410 -2.5638 0.0000 C 0 0 3.1548 -3.3092 0.0000 C 0 0 3.6206 -2.6319 0.0000 C 0 0 4.4428 -2.6973 0.0000 C 0 0 4.7974 -3.4419 0.0000 C 0 0 4.3296 -4.1212 0.0000 C 0 0 3.5075 -4.0560 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 11 15 1 0 15 16 1 0 16 17 2 0 9 17 1 0 17 18 1 0 13 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 15101957 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -4.5176 -6.2589 0.0000 C 0 0 -3.9474 -6.5914 0.0000 C 0 0 -3.9509 -7.4163 0.0000 C 0 0 -3.2383 -7.8318 0.0000 C 0 0 -2.5221 -7.4225 0.0000 C 0 0 -2.5185 -6.5975 0.0000 C 0 0 -1.8027 -6.1864 0.0000 O 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 -3.2312 -6.1819 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 19 20 2 0 12 20 1 0 20 21 1 0 16 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 6 28 2 0 2 28 1 0 M END > 15102011 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -5.2364 -6.4975 0.0000 C 0 0 -4.6627 -6.1711 0.0000 C 0 0 -3.9503 -6.5879 0.0000 O 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 F 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 20 21 2 0 13 21 1 0 21 22 1 0 17 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 23 29 1 0 M END > 15102317 > 1 $$$$ SciTegic03261213302D 22 24 0 0 1 0 999 V2000 4.5756 -9.4906 0.0000 C 0 0 5.0160 -8.9991 0.0000 O 0 0 4.7596 -8.2144 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 6 21 1 0 21 22 2 0 3 22 1 0 M END > 15208725 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 3.9444 -1.6249 0.0000 C 0 0 3.5037 -2.1162 0.0000 C 0 0 3.7595 -2.9010 0.0000 C 0 0 3.2083 -3.5153 0.0000 O 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 4.1850 -6.4948 0.0000 Cl 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 5 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 15299914 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 6.6059 -7.0063 0.0000 C 0 0 6.4008 -6.3790 0.0000 C 0 0 5.5932 -6.2082 0.0000 C 0 0 5.3367 -5.4236 0.0000 O 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.8209 -3.8528 0.0000 C 0 0 4.6140 -3.2260 0.0000 C 0 0 5.4671 -3.9869 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 8 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 15300230 > 1 $$$$ SciTegic03261213302D 25 28 0 0 1 0 999 V2000 5.8909 -5.4292 0.0000 C 0 0 5.2920 -5.7056 0.0000 C 0 0 4.5706 -5.3032 0.0000 C 0 0 4.4916 -4.6482 0.0000 C 0 0 3.9774 -5.8544 0.0000 N 0 0 3.1708 -5.6872 0.0000 C 0 0 2.9116 -4.9040 0.0000 C 0 0 3.3503 -4.4115 0.0000 O 0 0 2.1037 -4.7365 0.0000 C 0 0 1.8444 -3.9533 0.0000 N 0 0 2.3297 -3.2939 0.0000 N 0 0 1.8492 -2.6419 0.0000 N 0 0 1.0673 -2.8917 0.0000 C 0 0 0.3561 -2.4700 0.0000 C 0 0 -0.3659 -2.8902 0.0000 C 0 0 -0.3667 -3.7120 0.0000 C 0 0 0.3544 -4.1337 0.0000 C 0 0 1.0664 -3.7135 0.0000 C 0 0 4.3144 -6.6031 0.0000 C 0 0 3.9762 -7.3574 0.0000 C 0 0 3.3205 -7.4297 0.0000 Cl 0 0 4.4756 -8.0271 0.0000 C 0 0 5.2922 -7.9346 0.0000 C 0 0 5.6292 -7.1702 0.0000 C 0 0 5.1309 -6.5106 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 5 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 2 25 1 0 19 25 1 0 M END > 15314109 > 1 $$$$ SciTegic03261213302D 31 35 0 0 0 0 999 V2000 4.7202 -2.0325 0.0000 C 0 0 4.3870 -2.6022 0.0000 C 0 0 4.7953 -3.3190 0.0000 C 0 0 4.3787 -4.0311 0.0000 C 0 0 3.5537 -4.0264 0.0000 C 0 0 3.1382 -4.7397 0.0000 O 0 0 3.5479 -5.4564 0.0000 C 0 0 3.1325 -6.1698 0.0000 C 0 0 2.4724 -6.1670 0.0000 O 0 0 3.5421 -6.8864 0.0000 N 0 0 3.1268 -7.5997 0.0000 C 0 0 3.5342 -8.3152 0.0000 C 0 0 3.1097 -9.0309 0.0000 N 0 0 2.2863 -9.0259 0.0000 C 0 0 1.8705 -9.7366 0.0000 C 0 0 1.0471 -9.7317 0.0000 C 0 0 0.6396 -9.0161 0.0000 C 0 0 1.0555 -8.3054 0.0000 C 0 0 1.8788 -8.3104 0.0000 C 0 0 2.2946 -7.5997 0.0000 C 0 0 3.1453 -3.3095 0.0000 C 0 0 3.5619 -2.5974 0.0000 C 0 0 2.3199 -3.3048 0.0000 N 0 0 1.8515 -3.9586 0.0000 N 0 0 1.0688 -3.7098 0.0000 C 0 0 0.3578 -4.1326 0.0000 C 0 0 -0.3651 -3.7131 0.0000 C 0 0 -0.3671 -2.8908 0.0000 C 0 0 0.3539 -2.4680 0.0000 C 0 0 1.0668 -2.8875 0.0000 C 0 0 1.8484 -2.6349 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 14 19 1 0 19 20 2 0 11 20 1 0 5 21 1 0 21 22 2 0 2 22 1 0 21 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 25 30 1 0 30 31 2 0 23 31 1 0 M END > 15321324 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 4.6141 -4.7174 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.2671 -1.8862 0.0000 O 0 0 3.7353 -1.2063 0.0000 C 0 0 3.3811 -0.4607 0.0000 C 0 0 2.7232 -0.4081 0.0000 O 0 0 3.8492 0.2191 0.0000 N 0 0 3.4951 0.9647 0.0000 C 0 0 3.9620 1.6448 0.0000 C 0 0 3.6066 2.3893 0.0000 C 0 0 2.7841 2.4537 0.0000 N 0 0 2.3171 1.7736 0.0000 C 0 0 2.6726 1.0291 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 5 17 1 0 17 18 2 0 2 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 2 0 19 27 1 0 M END > 15321348 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 1.7781 3.2609 0.0000 C 0 0 2.4358 3.2058 0.0000 C 0 0 2.7878 2.4592 0.0000 O 0 0 3.6104 2.3902 0.0000 C 0 0 4.0797 3.0687 0.0000 C 0 0 4.9020 3.0016 0.0000 C 0 0 5.2549 2.2559 0.0000 C 0 0 4.7856 1.5773 0.0000 C 0 0 3.9633 1.6445 0.0000 C 0 0 3.4951 0.9647 0.0000 C 0 0 3.8492 0.2191 0.0000 N 0 0 3.3811 -0.4607 0.0000 C 0 0 2.7232 -0.4081 0.0000 O 0 0 3.7353 -1.2063 0.0000 C 0 0 3.2671 -1.8862 0.0000 O 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 16 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 25 30 1 0 30 31 2 0 23 31 1 0 M END > 15321350 > 1 $$$$ SciTegic03261213302D 33 37 0 0 0 0 999 V2000 4.6141 -4.7174 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.2671 -1.8862 0.0000 O 0 0 3.7353 -1.2063 0.0000 C 0 0 3.3811 -0.4607 0.0000 C 0 0 2.7232 -0.4080 0.0000 O 0 0 3.8493 0.2192 0.0000 N 0 0 3.4951 0.9647 0.0000 C 0 0 3.9620 1.6449 0.0000 C 0 0 3.6066 2.3893 0.0000 C 0 0 2.7841 2.4537 0.0000 C 0 0 2.3171 1.7736 0.0000 C 0 0 2.6726 1.0292 0.0000 C 0 0 1.4942 1.8381 0.0000 C 0 0 1.1375 2.5820 0.0000 O 0 0 0.3149 2.6450 0.0000 C 0 0 -0.1510 1.9641 0.0000 C 0 0 0.2057 1.2202 0.0000 C 0 0 1.0283 1.1572 0.0000 O 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 17 22 1 0 5 23 1 0 23 24 2 0 2 24 1 0 23 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 27 32 1 0 32 33 2 0 25 33 1 0 M END > 15325210 > 1 $$$$ SciTegic03261213302D 31 35 0 0 0 0 999 V2000 4.7200 -2.0325 0.0000 C 0 0 4.3869 -2.6022 0.0000 C 0 0 4.7952 -3.3190 0.0000 C 0 0 4.3786 -4.0311 0.0000 C 0 0 3.5535 -4.0264 0.0000 C 0 0 3.1381 -4.7397 0.0000 O 0 0 3.5478 -5.4564 0.0000 C 0 0 3.1323 -6.1697 0.0000 C 0 0 2.4723 -6.1670 0.0000 O 0 0 3.5419 -6.8863 0.0000 N 0 0 3.1267 -7.5996 0.0000 C 0 0 3.5385 -8.3112 0.0000 C 0 0 3.1245 -9.0373 0.0000 C 0 0 2.2974 -9.0294 0.0000 C 0 0 1.7459 -9.6382 0.0000 C 0 0 1.8804 -10.2843 0.0000 O 0 0 0.9929 -9.2978 0.0000 O 0 0 1.0830 -8.4926 0.0000 C 0 0 1.8856 -8.3178 0.0000 C 0 0 2.2909 -7.5967 0.0000 C 0 0 3.1452 -3.3095 0.0000 C 0 0 3.5618 -2.5974 0.0000 C 0 0 2.3198 -3.3047 0.0000 N 0 0 1.8515 -3.9586 0.0000 N 0 0 1.0688 -3.7097 0.0000 C 0 0 0.3579 -4.1326 0.0000 C 0 0 -0.3652 -3.7131 0.0000 C 0 0 -0.3670 -2.8909 0.0000 C 0 0 0.3539 -2.4680 0.0000 C 0 0 1.0669 -2.8875 0.0000 C 0 0 1.8484 -2.6351 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 19 20 2 0 11 20 1 0 5 21 1 0 21 22 2 0 2 22 1 0 21 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 25 30 1 0 30 31 2 0 23 31 1 0 M END > 15325212 > 1 $$$$ SciTegic03261213302D 32 36 0 0 0 0 999 V2000 4.6141 -4.7173 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.2670 -1.8862 0.0000 O 0 0 3.7353 -1.2063 0.0000 C 0 0 3.3811 -0.4608 0.0000 C 0 0 2.7232 -0.4081 0.0000 O 0 0 3.8492 0.2191 0.0000 N 0 0 3.4951 0.9646 0.0000 C 0 0 3.8935 1.6790 0.0000 N 0 0 3.3255 2.2772 0.0000 C 0 0 2.5809 1.9217 0.0000 C 0 0 2.6890 1.1038 0.0000 S 0 0 3.4755 3.0888 0.0000 C 0 0 4.2277 3.4206 0.0000 C 0 0 4.3163 4.2409 0.0000 C 0 0 3.6502 4.7276 0.0000 C 0 0 2.8956 4.3942 0.0000 C 0 0 2.8072 3.5739 0.0000 N 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 11 15 1 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 5 22 1 0 22 23 2 0 2 23 1 0 22 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 26 31 1 0 31 32 2 0 24 32 1 0 M END > 15325214 > 1 $$$$ SciTegic03261213302D 32 36 0 0 0 0 999 V2000 4.7202 -2.0325 0.0000 C 0 0 4.3870 -2.6022 0.0000 C 0 0 4.7953 -3.3190 0.0000 C 0 0 4.3787 -4.0311 0.0000 C 0 0 3.5537 -4.0264 0.0000 C 0 0 3.1382 -4.7397 0.0000 O 0 0 3.5479 -5.4564 0.0000 C 0 0 3.1325 -6.1698 0.0000 C 0 0 2.4724 -6.1670 0.0000 O 0 0 3.5421 -6.8864 0.0000 N 0 0 3.1268 -7.5997 0.0000 C 0 0 3.5342 -8.3152 0.0000 C 0 0 3.1097 -9.0309 0.0000 C 0 0 2.2863 -9.0259 0.0000 C 0 0 1.8705 -9.7366 0.0000 C 0 0 1.0471 -9.7317 0.0000 C 0 0 0.6396 -9.0161 0.0000 C 0 0 -0.0204 -9.0123 0.0000 O 0 0 1.0555 -8.3054 0.0000 N 0 0 1.8788 -8.3104 0.0000 C 0 0 2.2946 -7.5997 0.0000 C 0 0 3.1453 -3.3095 0.0000 C 0 0 3.5619 -2.5974 0.0000 C 0 0 2.3199 -3.3048 0.0000 N 0 0 1.8515 -3.9586 0.0000 N 0 0 1.0688 -3.7098 0.0000 C 0 0 0.3578 -4.1326 0.0000 C 0 0 -0.3651 -3.7131 0.0000 C 0 0 -0.3671 -2.8908 0.0000 C 0 0 0.3539 -2.4680 0.0000 C 0 0 1.0668 -2.8875 0.0000 C 0 0 1.8484 -2.6349 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 14 20 1 0 20 21 2 0 11 21 1 0 5 22 1 0 22 23 2 0 2 23 1 0 22 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 26 31 1 0 31 32 2 0 24 32 1 0 M END > 15325280 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 -1.8022 -6.0209 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2813 0.0000 O 0 0 -1.0822 -4.1244 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3093 0.0000 C 0 0 3.6214 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7984 -3.4420 0.0000 C 0 0 5.4562 -3.4943 0.0000 C 0 0 4.3305 -4.1215 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 8 12 1 0 12 13 1 0 13 14 2 0 6 14 1 0 14 15 1 0 10 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 16 22 1 0 M END > 15925674 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 -2.5204 -7.2575 0.0000 C 0 0 -2.5185 -6.5975 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4562 -3.4943 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 10 14 1 0 14 15 1 0 15 16 2 0 8 16 1 0 16 17 1 0 12 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 18 24 1 0 M END > 15925676 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0433 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4248 0.0000 O 0 0 -2.5347 -0.0173 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2606 1.2135 0.0000 C 0 0 -3.9712 0.7945 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4363 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 14 26 2 0 26 27 1 0 10 27 1 0 27 28 2 0 8 28 1 0 M END > 15925680 > 1 $$$$ SciTegic03261213302D 31 35 0 0 1 0 999 V2000 6.0043 -2.9604 0.0000 C 0 0 5.6301 -3.5056 0.0000 O 0 0 4.8056 -3.4419 0.0000 C 0 0 4.4502 -2.6957 0.0000 C 0 0 3.6263 -2.6303 0.0000 C 0 0 3.1596 -3.3091 0.0000 C 0 0 3.5131 -4.0574 0.0000 C 0 0 4.3370 -4.1227 0.0000 C 0 0 4.6212 -4.7198 0.0000 Cl 0 0 2.3327 -3.3053 0.0000 N 0 0 1.8521 -3.9596 0.0000 N 0 0 1.0678 -3.7105 0.0000 C 0 0 0.3557 -4.1342 0.0000 C 0 0 -0.3688 -3.7141 0.0000 C 0 0 -0.3705 -2.8897 0.0000 C 0 0 -1.0891 -2.4804 0.0000 N 0 0 -1.0944 -1.6534 0.0000 C 0 0 -0.5238 -1.3193 0.0000 O 0 0 -1.8129 -1.2440 0.0000 C 0 0 -1.8195 -0.4190 0.0000 C 0 0 -2.5472 -0.0122 0.0000 O 0 0 -3.2582 -0.4305 0.0000 C 0 0 -3.9759 -0.0237 0.0000 C 0 0 -4.6870 -0.4420 0.0000 C 0 0 -4.6804 -1.2669 0.0000 C 0 0 -3.9627 -1.6738 0.0000 C 0 0 -3.2517 -1.2555 0.0000 C 0 0 -2.5340 -1.6624 0.0000 O 0 0 0.3514 -2.4665 0.0000 C 0 0 1.0657 -2.8866 0.0000 C 0 0 1.8487 -2.6335 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 6 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 27 28 1 0 19 28 1 0 15 29 2 0 29 30 1 0 12 30 1 0 30 31 2 0 10 31 1 0 M END > 15985407 > 1 $$$$ SciTegic03261213302D 22 25 0 0 0 0 999 V2000 -1.3788 -4.5952 0.0000 C 0 0 -1.1650 -3.9709 0.0000 N 0 0 -1.6195 -3.3034 0.0000 C 0 0 -2.2795 -3.3020 0.0000 O 0 0 -1.1663 -2.6435 0.0000 N 0 0 -1.3825 -2.0199 0.0000 C 0 0 -0.3696 -2.8911 0.0000 C 0 0 0.3407 -2.4708 0.0000 C 0 0 1.0690 -2.8812 0.0000 C 0 0 1.0699 -3.7290 0.0000 C 0 0 0.3423 -4.1236 0.0000 C 0 0 -0.3689 -3.7133 0.0000 C 0 0 1.8665 -3.9680 0.0000 N 0 0 2.3197 -3.2996 0.0000 N 0 0 1.8652 -2.6235 0.0000 N 0 0 2.1402 -1.8470 0.0000 C 0 0 2.9517 -1.6961 0.0000 C 0 0 3.2282 -0.9188 0.0000 C 0 0 4.0395 -0.7695 0.0000 C 0 0 4.5745 -1.3976 0.0000 C 0 0 4.2981 -2.1749 0.0000 C 0 0 3.4867 -2.3242 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 2 12 1 0 7 12 1 0 10 13 1 0 13 14 2 0 14 15 1 0 9 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 M END > 15990615 > 1 $$$$ SciTegic03261213302D 13 15 0 0 0 0 999 V2000 2.0395 -4.5905 0.0000 C 0 0 1.8418 -3.9570 0.0000 N 0 0 2.3266 -3.3065 0.0000 N 0 0 1.8563 -2.6296 0.0000 N 0 0 1.0916 -2.9091 0.0000 C 0 0 0.3396 -2.4787 0.0000 C 0 0 0.2145 -1.6900 0.0000 N 0 0 -0.6589 -1.5699 0.0000 S 0 0 -1.0014 -2.3160 0.0000 N 0 0 -0.3827 -2.8809 0.0000 C 0 0 -0.3907 -3.7059 0.0000 C 0 0 0.3885 -4.1378 0.0000 C 0 0 1.0639 -3.6947 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 6 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 2 13 1 0 5 13 2 0 M END > 15991441 > 1 $$$$ SciTegic03261213302D 15 17 0 0 0 0 999 V2000 3.1033 -5.5582 0.0000 C 0 0 2.9027 -4.9257 0.0000 C 0 0 2.0922 -4.7469 0.0000 C 0 0 1.8418 -3.9570 0.0000 N 0 0 2.3266 -3.3065 0.0000 N 0 0 1.8563 -2.6296 0.0000 N 0 0 1.0916 -2.9091 0.0000 C 0 0 0.3396 -2.4787 0.0000 C 0 0 0.2145 -1.6900 0.0000 N 0 0 -0.6589 -1.5699 0.0000 S 0 0 -1.0014 -2.3160 0.0000 N 0 0 -0.3827 -2.8809 0.0000 C 0 0 -0.3907 -3.7059 0.0000 C 0 0 0.3885 -4.1378 0.0000 C 0 0 1.0639 -3.6947 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 8 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 4 15 1 0 7 15 2 0 M END > 15991447 > 1 $$$$ SciTegic03261213302D 23 25 0 0 1 0 999 V2000 2.7542 -4.8792 0.0000 C 0 0 2.1079 -4.7454 0.0000 C 0 0 1.6690 -5.2384 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3301 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3547 -2.4687 0.0000 C 0 0 -0.3674 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0849 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0908 -1.6561 0.0000 N 0 0 -1.7617 -1.1880 0.0000 C 0 0 -1.5123 -0.4016 0.0000 C 0 0 -0.6873 -0.3957 0.0000 C 0 0 -0.4268 -1.1784 0.0000 C 0 0 0.3574 -1.4319 0.0000 C 0 0 0.8475 -0.9898 0.0000 O 0 0 0.4954 -2.0773 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 16 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 M END > 16076814 > 1 $$$$ SciTegic03261213302D 24 26 0 0 1 0 999 V2000 3.8221 -5.8302 0.0000 C 0 0 3.1758 -5.6963 0.0000 O 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0805 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.7616 -1.1881 0.0000 C 0 0 -1.5122 -0.4017 0.0000 C 0 0 -0.6873 -0.3958 0.0000 C 0 0 -0.4267 -1.1785 0.0000 C 0 0 0.3573 -1.4319 0.0000 C 0 0 0.8474 -0.9899 0.0000 O 0 0 0.4954 -2.0773 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 17 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 M END > 16076816 > 1 $$$$ SciTegic03261213302D 24 26 0 0 1 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2489 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -0.3792 -1.2386 0.0000 C 0 0 0.3276 0.0027 0.0000 C 0 0 0.9010 -0.3239 0.0000 O 0 0 0.3240 0.6627 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 20 22 1 0 22 23 2 0 22 24 1 0 M END > 16076818 > 1 $$$$ SciTegic03261213302D 21 22 0 0 1 0 999 V2000 2.7563 -4.8810 0.0000 C 0 0 2.1093 -4.7471 0.0000 C 0 0 1.6698 -5.2406 0.0000 C 0 0 1.8497 -3.9640 0.0000 N 0 0 2.3317 -3.2914 0.0000 N 0 0 1.8500 -2.6387 0.0000 N 0 0 1.0668 -2.8895 0.0000 C 0 0 0.3541 -2.4677 0.0000 C 0 0 -0.3689 -2.8892 0.0000 C 0 0 -0.3690 -3.7125 0.0000 C 0 0 0.3537 -4.1343 0.0000 C 0 0 1.0667 -3.7128 0.0000 C 0 0 -1.0872 -2.4806 0.0000 S 0 0 -1.6571 -2.8150 0.0000 O 0 0 -1.6618 -2.1543 0.0000 O 0 0 -1.0931 -1.6542 0.0000 N 0 0 -0.5232 -1.3199 0.0000 C 0 0 -1.8116 -1.2457 0.0000 C 0 0 -1.8175 -0.4192 0.0000 C 0 0 -2.3919 -0.0926 0.0000 O 0 0 -1.2475 -0.0849 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 M END > 16076822 > 1 $$$$ SciTegic03261213302D 25 27 0 0 1 0 999 V2000 3.8220 -5.8301 0.0000 C 0 0 3.1757 -5.6962 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0847 -2.4817 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0803 -3.1416 0.0000 O 0 0 -1.0906 -1.6562 0.0000 N 0 0 -0.3791 -1.2386 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.8081 -1.2489 0.0000 C 0 0 -2.5207 -1.6652 0.0000 C 0 0 -3.0942 -1.3386 0.0000 O 0 0 -2.5172 -2.3252 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 17 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 M END > 16076824 > 1 $$$$ SciTegic03261213302D 24 26 0 0 1 0 999 V2000 3.1237 -5.5393 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0847 -2.4817 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0803 -3.1416 0.0000 O 0 0 -1.0906 -1.6562 0.0000 N 0 0 -0.3791 -1.2386 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.8081 -1.2489 0.0000 C 0 0 -2.5207 -1.6652 0.0000 C 0 0 -3.0942 -1.3386 0.0000 O 0 0 -2.5172 -2.3252 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 M END > 16076830 > 1 $$$$ SciTegic03261213302D 26 28 0 0 1 0 999 V2000 4.1916 -6.4901 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 3.1757 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0847 -2.4817 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0803 -3.1416 0.0000 O 0 0 -1.0906 -1.6562 0.0000 N 0 0 -0.3791 -1.2386 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.8081 -1.2489 0.0000 C 0 0 -2.5207 -1.6652 0.0000 C 0 0 -3.0942 -1.3386 0.0000 O 0 0 -2.5172 -2.3252 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 11 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 18 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 M END > 16076832 > 1 $$$$ SciTegic03261213302D 22 23 0 0 1 0 999 V2000 3.8205 -5.8288 0.0000 C 0 0 3.1746 -5.6950 0.0000 O 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 -1.0837 -2.4821 0.0000 S 0 0 -1.6527 -2.8158 0.0000 O 0 0 -1.6572 -2.1562 0.0000 O 0 0 -1.0896 -1.6571 0.0000 N 0 0 -0.5206 -1.3233 0.0000 C 0 0 -1.8068 -1.2492 0.0000 C 0 0 -1.8127 -0.4243 0.0000 C 0 0 -2.3862 -0.0982 0.0000 O 0 0 -1.2438 -0.0905 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 M END > 16076834 > 1 $$$$ SciTegic03261213302D 28 31 0 0 1 0 999 V2000 6.5930 -8.0571 0.0000 F 0 0 6.3379 -7.4485 0.0000 C 0 0 6.7377 -6.9232 0.0000 F 0 0 6.9926 -7.5319 0.0000 F 0 0 5.5191 -7.3436 0.0000 C 0 0 5.0192 -8.0000 0.0000 C 0 0 4.2010 -7.8952 0.0000 C 0 0 3.8825 -7.1341 0.0000 C 0 0 4.3824 -6.4778 0.0000 C 0 0 5.2007 -6.5825 0.0000 C 0 0 4.0639 -5.7162 0.0000 S 0 0 4.4639 -5.1913 0.0000 O 0 0 4.7184 -5.8002 0.0000 O 0 0 3.2451 -5.6110 0.0000 N 0 0 2.7448 -6.2669 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 M END > 16105262 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 3.3537 -4.4192 0.0000 O 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1746 -5.6949 0.0000 N 0 0 3.9824 -5.8622 0.0000 C 0 0 4.2420 -6.6454 0.0000 C 0 0 5.0498 -6.8127 0.0000 O 0 0 5.3093 -7.5958 0.0000 C 0 0 6.1154 -7.7591 0.0000 C 0 0 6.3843 -8.5500 0.0000 C 0 0 5.8303 -9.1635 0.0000 C 0 0 5.9202 -9.9795 0.0000 O 0 0 5.1664 -10.3173 0.0000 C 0 0 4.6238 -9.7163 0.0000 O 0 0 5.0248 -9.0000 0.0000 C 0 0 4.7539 -8.2189 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 20 24 1 0 24 25 2 0 17 25 1 0 M END > 16110491 > 1 $$$$ SciTegic03261213302D 30 34 0 0 1 0 999 V2000 7.1732 -3.7759 0.0000 C 0 0 6.7986 -4.3194 0.0000 C 0 0 5.9763 -4.2535 0.0000 C 0 0 5.5081 -4.9327 0.0000 C 0 0 5.8622 -5.6779 0.0000 C 0 0 6.6846 -5.7437 0.0000 C 0 0 7.1528 -5.0645 0.0000 C 0 0 7.9755 -5.1304 0.0000 N 0 0 8.3948 -5.8328 0.0000 C 0 0 9.1969 -5.6400 0.0000 N 0 0 9.2615 -4.8176 0.0000 N 0 0 8.4993 -4.5021 0.0000 N 0 0 4.6853 -4.8669 0.0000 S 0 0 4.3108 -5.4104 0.0000 O 0 0 4.9687 -5.4629 0.0000 O 0 0 4.3305 -4.1215 0.0000 N 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 8 12 1 0 4 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 24 29 1 0 29 30 2 0 22 30 1 0 M END > 16110587 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -0.3704 -10.9729 0.0000 C 0 0 -0.3698 -10.3129 0.0000 C 0 0 0.3449 -9.9009 0.0000 C 0 0 0.3456 -9.0760 0.0000 C 0 0 -0.3686 -8.6629 0.0000 C 0 0 -0.3696 -7.8375 0.0000 N 0 0 -1.0847 -7.4252 0.0000 C 0 0 -1.6560 -7.7557 0.0000 O 0 0 -1.0858 -6.5998 0.0000 C 0 0 -1.7999 -6.1867 0.0000 C 0 0 -1.7992 -5.3617 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -1.0833 -9.0749 0.0000 N 0 0 -1.0839 -9.8998 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 12 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 5 27 1 0 27 28 2 0 2 28 1 0 M END > 16254848 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -0.9444 -11.4671 0.0000 C 0 0 -0.3721 -11.1383 0.0000 O 0 0 -0.3698 -10.3129 0.0000 C 0 0 0.3449 -9.9009 0.0000 C 0 0 0.3456 -9.0760 0.0000 C 0 0 -0.3686 -8.6629 0.0000 C 0 0 -0.3696 -7.8375 0.0000 N 0 0 -1.0847 -7.4252 0.0000 C 0 0 -1.6560 -7.7557 0.0000 O 0 0 -1.0858 -6.5998 0.0000 C 0 0 -1.7999 -6.1867 0.0000 C 0 0 -1.7992 -5.3617 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -1.0833 -9.0749 0.0000 C 0 0 -1.0839 -9.8998 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 1 0 6 28 1 0 28 29 2 0 3 29 1 0 M END > 16254850 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0856 -2.4832 0.0000 C 0 0 -1.0910 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5156 -2.4962 0.0000 C 0 0 -3.2259 -2.9158 0.0000 C 0 0 -3.2177 -3.7407 0.0000 C 0 0 -2.4991 -4.1461 0.0000 C 0 0 -1.7889 -3.7265 0.0000 C 0 0 -3.9276 -4.1619 0.0000 C 0 0 -4.5029 -3.8387 0.0000 O 0 0 -3.9181 -4.9873 0.0000 N 0 0 -4.6279 -5.4086 0.0000 C 0 0 -4.6198 -6.2336 0.0000 C 0 0 -5.3301 -6.6531 0.0000 C 0 0 -6.0486 -6.2478 0.0000 C 0 0 -6.0568 -5.4228 0.0000 C 0 0 -6.6317 -5.0986 0.0000 Cl 0 0 -5.3465 -5.0033 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 22 28 1 0 M END > 16254852 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0856 -2.4832 0.0000 C 0 0 -1.0910 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5156 -2.4962 0.0000 C 0 0 -3.2259 -2.9158 0.0000 C 0 0 -3.2177 -3.7407 0.0000 C 0 0 -2.4991 -4.1461 0.0000 C 0 0 -1.7889 -3.7265 0.0000 C 0 0 -3.9276 -4.1619 0.0000 C 0 0 -4.5029 -3.8387 0.0000 O 0 0 -3.9181 -4.9873 0.0000 N 0 0 -4.6279 -5.4086 0.0000 C 0 0 -4.6198 -6.2336 0.0000 C 0 0 -5.3301 -6.6531 0.0000 C 0 0 -6.0486 -6.2478 0.0000 C 0 0 -6.6168 -6.5834 0.0000 Cl 0 0 -6.0568 -5.4228 0.0000 C 0 0 -5.3465 -5.0033 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 22 28 1 0 M END > 16254854 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 0.9175 -8.7464 0.0000 C 0 0 0.3456 -9.0760 0.0000 C 0 0 0.3449 -9.9009 0.0000 C 0 0 -0.3698 -10.3129 0.0000 C 0 0 -0.3704 -10.9729 0.0000 Cl 0 0 -1.0839 -9.8998 0.0000 C 0 0 -1.0833 -9.0749 0.0000 C 0 0 -0.3686 -8.6629 0.0000 C 0 0 -0.3696 -7.8375 0.0000 N 0 0 -1.0847 -7.4252 0.0000 C 0 0 -1.6560 -7.7557 0.0000 O 0 0 -1.0858 -6.5998 0.0000 C 0 0 -1.7999 -6.1867 0.0000 C 0 0 -1.7992 -5.3617 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 24 26 1 0 26 27 2 0 27 28 1 0 23 28 1 0 28 29 1 0 M END > 16254856 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 0.9162 -10.2315 0.0000 C 0 0 0.3449 -9.9010 0.0000 C 0 0 -0.3698 -10.3130 0.0000 C 0 0 -1.0840 -9.8999 0.0000 C 0 0 -1.0833 -9.0749 0.0000 C 0 0 -0.3686 -8.6630 0.0000 C 0 0 -0.3696 -7.8375 0.0000 N 0 0 -1.0847 -7.4252 0.0000 C 0 0 -1.6560 -7.7557 0.0000 O 0 0 -1.0858 -6.5998 0.0000 C 0 0 -1.8000 -6.1867 0.0000 C 0 0 -1.7993 -5.3617 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 0.3456 -9.0760 0.0000 C 0 0 0.9175 -8.7465 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 1 0 6 28 2 0 2 28 1 0 28 29 1 0 M END > 16254858 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -0.9444 -11.4671 0.0000 C 0 0 -0.3721 -11.1383 0.0000 C 0 0 -0.3698 -10.3129 0.0000 C 0 0 0.3449 -9.9009 0.0000 C 0 0 0.3456 -9.0760 0.0000 C 0 0 -0.3686 -8.6629 0.0000 C 0 0 -0.3696 -7.8375 0.0000 N 0 0 -1.0847 -7.4252 0.0000 C 0 0 -1.6560 -7.7557 0.0000 O 0 0 -1.0858 -6.5998 0.0000 C 0 0 -1.7999 -6.1867 0.0000 C 0 0 -1.7992 -5.3617 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -1.0833 -9.0749 0.0000 C 0 0 -1.0839 -9.8998 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 1 0 6 28 1 0 28 29 2 0 3 29 1 0 M END > 16254862 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0856 -2.4832 0.0000 C 0 0 -1.0910 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5156 -2.4962 0.0000 C 0 0 -3.2259 -2.9158 0.0000 C 0 0 -3.2177 -3.7407 0.0000 C 0 0 -2.4991 -4.1461 0.0000 C 0 0 -1.7889 -3.7265 0.0000 C 0 0 -3.9276 -4.1619 0.0000 C 0 0 -4.5029 -3.8387 0.0000 O 0 0 -3.9181 -4.9873 0.0000 N 0 0 -4.6279 -5.4086 0.0000 C 0 0 -4.6198 -6.2336 0.0000 C 0 0 -5.3301 -6.6531 0.0000 C 0 0 -6.0486 -6.2478 0.0000 C 0 0 -6.0568 -5.4228 0.0000 C 0 0 -6.6317 -5.0986 0.0000 F 0 0 -5.3465 -5.0033 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 22 28 1 0 M END > 16254864 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0856 -2.4832 0.0000 C 0 0 -1.0910 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5156 -2.4962 0.0000 C 0 0 -3.2259 -2.9158 0.0000 C 0 0 -3.2177 -3.7407 0.0000 C 0 0 -2.4991 -4.1461 0.0000 C 0 0 -1.7889 -3.7265 0.0000 C 0 0 -3.9276 -4.1619 0.0000 C 0 0 -4.5029 -3.8387 0.0000 O 0 0 -3.9181 -4.9873 0.0000 N 0 0 -4.6279 -5.4086 0.0000 C 0 0 -4.6198 -6.2336 0.0000 C 0 0 -5.3301 -6.6531 0.0000 C 0 0 -6.0486 -6.2478 0.0000 C 0 0 -6.6168 -6.5834 0.0000 F 0 0 -6.0568 -5.4228 0.0000 C 0 0 -5.3465 -5.0033 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 22 28 1 0 M END > 16254866 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -0.3704 -10.9729 0.0000 C 0 0 -0.3698 -10.3129 0.0000 C 0 0 0.3449 -9.9009 0.0000 C 0 0 0.3456 -9.0760 0.0000 C 0 0 -0.3686 -8.6629 0.0000 C 0 0 -0.3696 -7.8375 0.0000 N 0 0 -1.0847 -7.4252 0.0000 C 0 0 -1.6560 -7.7557 0.0000 O 0 0 -1.0858 -6.5998 0.0000 C 0 0 -1.7999 -6.1867 0.0000 C 0 0 -1.7992 -5.3617 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -1.0833 -9.0749 0.0000 C 0 0 -1.0839 -9.8998 0.0000 C 0 0 -1.6558 -10.2294 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 12 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 5 27 1 0 27 28 2 0 2 28 1 0 28 29 1 0 M END > 16254870 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -0.3704 -10.9730 0.0000 C 0 0 -0.3698 -10.3130 0.0000 C 0 0 0.3449 -9.9010 0.0000 C 0 0 0.3456 -9.0760 0.0000 C 0 0 -0.3686 -8.6630 0.0000 C 0 0 -0.3696 -7.8375 0.0000 N 0 0 -1.0847 -7.4252 0.0000 C 0 0 -1.6560 -7.7557 0.0000 O 0 0 -1.0858 -6.5998 0.0000 C 0 0 -1.8000 -6.1867 0.0000 C 0 0 -1.7993 -5.3617 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -1.0833 -9.0749 0.0000 C 0 0 -1.0840 -9.8999 0.0000 C 0 0 -1.6558 -10.2294 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 12 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 5 27 1 0 27 28 2 0 2 28 1 0 28 29 1 0 M END > 16254872 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -1.8017 -10.9705 0.0000 C 0 0 -1.8000 -10.3105 0.0000 C 0 0 -2.3708 -9.9793 0.0000 O 0 0 -1.0839 -9.8998 0.0000 C 0 0 -0.3698 -10.3129 0.0000 C 0 0 0.3449 -9.9009 0.0000 C 0 0 0.3456 -9.0760 0.0000 C 0 0 -0.3686 -8.6629 0.0000 C 0 0 -0.3696 -7.8375 0.0000 N 0 0 -1.0847 -7.4252 0.0000 C 0 0 -1.6560 -7.7557 0.0000 O 0 0 -1.0858 -6.5998 0.0000 C 0 0 -1.7999 -6.1867 0.0000 C 0 0 -1.7992 -5.3617 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -1.0833 -9.0749 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 24 26 1 0 26 27 2 0 27 28 1 0 23 28 1 0 28 29 1 0 8 30 2 0 4 30 1 0 M END > 16254874 > 1 $$$$ SciTegic03261213302D 30 34 0 0 0 0 999 V2000 2.0551 -4.5892 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 -1.0846 -2.4835 0.0000 C 0 0 -1.0900 -1.8239 0.0000 O 0 0 -1.7958 -2.9017 0.0000 N 0 0 -2.5140 -2.4966 0.0000 C 0 0 -3.2240 -2.9159 0.0000 C 0 0 -3.2158 -3.7405 0.0000 C 0 0 -2.4976 -4.1456 0.0000 C 0 0 -1.7877 -3.7263 0.0000 C 0 0 -3.9253 -4.1615 0.0000 C 0 0 -4.5004 -3.8385 0.0000 O 0 0 -3.9160 -4.9865 0.0000 N 0 0 -4.6255 -5.4076 0.0000 C 0 0 -4.6124 -6.2300 0.0000 C 0 0 -5.3276 -6.6619 0.0000 C 0 0 -6.0455 -6.2518 0.0000 C 0 0 -6.8234 -6.5143 0.0000 O 0 0 -7.3147 -5.8502 0.0000 C 0 0 -6.8435 -5.1915 0.0000 O 0 0 -6.0581 -5.4301 0.0000 C 0 0 -5.3530 -4.9983 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 25 29 1 0 29 30 2 0 22 30 1 0 M END > 16254878 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5157 -2.4962 0.0000 C 0 0 -3.2260 -2.9158 0.0000 C 0 0 -3.2178 -3.7407 0.0000 C 0 0 -2.4993 -4.1461 0.0000 C 0 0 -1.7890 -3.7265 0.0000 C 0 0 -3.9276 -4.1619 0.0000 C 0 0 -4.5030 -3.8387 0.0000 O 0 0 -3.9183 -4.9873 0.0000 N 0 0 -4.6281 -5.4087 0.0000 C 0 0 -4.6188 -6.2340 0.0000 C 0 0 -5.3275 -6.6561 0.0000 C 0 0 -5.3165 -7.4810 0.0000 C 0 0 -4.5965 -7.8839 0.0000 C 0 0 -4.5877 -8.5438 0.0000 F 0 0 -3.8876 -7.4618 0.0000 C 0 0 -3.8987 -6.6369 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 23 29 1 0 M END > 16254880 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -0.9444 -11.4671 0.0000 C 0 0 -0.3721 -11.1383 0.0000 C 0 0 0.1986 -11.4698 0.0000 C 0 0 -0.3698 -10.3129 0.0000 C 0 0 0.3449 -9.9009 0.0000 C 0 0 0.3456 -9.0760 0.0000 C 0 0 -0.3686 -8.6629 0.0000 C 0 0 -0.3696 -7.8375 0.0000 N 0 0 -1.0847 -7.4252 0.0000 C 0 0 -1.6560 -7.7557 0.0000 O 0 0 -1.0858 -6.5998 0.0000 C 0 0 -1.7999 -6.1867 0.0000 C 0 0 -1.7992 -5.3617 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -1.0833 -9.0749 0.0000 C 0 0 -1.0839 -9.8998 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 1 0 7 29 1 0 29 30 2 0 4 30 1 0 M END > 16254882 > 1 $$$$ SciTegic03261213302D 31 35 0 0 1 0 999 V2000 2.0558 -4.5899 0.0000 C 0 0 1.8487 -3.9632 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6394 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3546 -2.4687 0.0000 C 0 0 -0.3671 -2.8892 0.0000 C 0 0 -0.3676 -3.7122 0.0000 C 0 0 0.3544 -4.1335 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0849 -2.4815 0.0000 C 0 0 -1.0894 -1.8215 0.0000 O 0 0 -1.7972 -2.8989 0.0000 N 0 0 -2.5151 -2.4925 0.0000 C 0 0 -3.2261 -2.9112 0.0000 C 0 0 -3.2191 -3.7362 0.0000 C 0 0 -2.5010 -4.1427 0.0000 C 0 0 -1.7900 -3.7240 0.0000 C 0 0 -3.9297 -4.1566 0.0000 C 0 0 -4.5046 -3.8325 0.0000 O 0 0 -3.9214 -4.9820 0.0000 N 0 0 -4.6319 -5.4024 0.0000 C 0 0 -5.3561 -4.9925 0.0000 C 0 0 -6.0632 -5.4146 0.0000 C 0 0 -6.0462 -6.2466 0.0000 C 0 0 -5.3272 -6.6478 0.0000 C 0 0 -5.3153 -7.4712 0.0000 C 0 0 -4.5962 -7.8725 0.0000 C 0 0 -3.8891 -7.4505 0.0000 C 0 0 -3.9010 -6.6270 0.0000 C 0 0 -4.6201 -6.2258 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 22 31 1 0 26 31 1 0 M END > 16254884 > 1 $$$$ SciTegic03261213302D 31 35 0 0 0 0 999 V2000 2.0558 -4.5897 0.0000 C 0 0 1.8486 -3.9632 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8487 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3546 -2.4689 0.0000 C 0 0 -0.3670 -2.8892 0.0000 C 0 0 -0.3675 -3.7121 0.0000 C 0 0 0.3545 -4.1334 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 C 0 0 -1.0893 -1.8217 0.0000 O 0 0 -1.7969 -2.8991 0.0000 N 0 0 -2.5150 -2.4927 0.0000 C 0 0 -3.2259 -2.9113 0.0000 C 0 0 -3.2188 -3.7363 0.0000 C 0 0 -2.5008 -4.1427 0.0000 C 0 0 -1.7899 -3.7240 0.0000 C 0 0 -3.9293 -4.1566 0.0000 C 0 0 -4.5043 -3.8324 0.0000 O 0 0 -3.9210 -4.9820 0.0000 N 0 0 -4.6314 -5.4024 0.0000 C 0 0 -4.6245 -6.2257 0.0000 C 0 0 -5.3441 -6.6436 0.0000 C 0 0 -6.0605 -6.2379 0.0000 C 0 0 -6.7700 -6.6557 0.0000 O 0 0 -7.4866 -6.2499 0.0000 C 0 0 -7.4935 -5.4265 0.0000 C 0 0 -6.7839 -5.0087 0.0000 O 0 0 -6.0675 -5.4145 0.0000 C 0 0 -5.3580 -4.9967 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 25 30 1 0 30 31 2 0 22 31 1 0 M END > 16254886 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -0.3704 -10.9729 0.0000 C 0 0 -0.3698 -10.3129 0.0000 C 0 0 0.3449 -9.9009 0.0000 C 0 0 0.3456 -9.0760 0.0000 C 0 0 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0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 25 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 M END > 16254890 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0856 -2.4832 0.0000 C 0 0 -1.0910 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5156 -2.4962 0.0000 C 0 0 -3.2259 -2.9158 0.0000 C 0 0 -3.2177 -3.7407 0.0000 C 0 0 -2.4991 -4.1461 0.0000 C 0 0 -1.7889 -3.7265 0.0000 C 0 0 -3.9276 -4.1619 0.0000 C 0 0 -4.5029 -3.8387 0.0000 O 0 0 -3.9181 -4.9873 0.0000 N 0 0 -4.6279 -5.4086 0.0000 C 0 0 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0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -1.0833 -9.0749 0.0000 C 0 0 -1.0839 -9.8998 0.0000 C 0 0 -1.6558 -10.2294 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 1 0 6 28 1 0 28 29 2 0 3 29 1 0 29 30 1 0 M END > 16254894 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 2.3480 -8.7513 0.0000 C 0 0 1.7755 -9.0796 0.0000 C 0 0 1.0616 -8.6653 0.0000 O 0 0 0.3456 -9.0760 0.0000 C 0 0 0.3449 -9.9009 0.0000 C 0 0 -0.3698 -10.3129 0.0000 C 0 0 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15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 1 0 6 28 2 0 2 28 1 0 M END > 16254898 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 1.6324 -8.9965 0.0000 C 0 0 1.0616 -8.6653 0.0000 O 0 0 0.3456 -9.0760 0.0000 C 0 0 0.3449 -9.9009 0.0000 C 0 0 -0.3698 -10.3129 0.0000 C 0 0 -1.0839 -9.8998 0.0000 C 0 0 -1.0833 -9.0749 0.0000 C 0 0 -0.3686 -8.6629 0.0000 C 0 0 -0.3696 -7.8375 0.0000 N 0 0 -1.0847 -7.4252 0.0000 C 0 0 -1.6560 -7.7557 0.0000 O 0 0 -1.0858 -6.5998 0.0000 C 0 0 -1.7999 -6.1867 0.0000 C 0 0 -1.7992 -5.3617 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 24 26 1 0 26 27 2 0 27 28 1 0 23 28 1 0 28 29 1 0 M END > 16254900 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0856 -2.4832 0.0000 C 0 0 -1.0910 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5156 -2.4962 0.0000 C 0 0 -3.2259 -2.9158 0.0000 C 0 0 -3.2177 -3.7407 0.0000 C 0 0 -2.4991 -4.1461 0.0000 C 0 0 -1.7889 -3.7265 0.0000 C 0 0 -3.9276 -4.1619 0.0000 C 0 0 -4.5029 -3.8387 0.0000 O 0 0 -3.9181 -4.9873 0.0000 N 0 0 -4.6279 -5.4086 0.0000 C 0 0 -4.6198 -6.2336 0.0000 C 0 0 -5.3301 -6.6531 0.0000 C 0 0 -6.0486 -6.2478 0.0000 C 0 0 -6.0568 -5.4228 0.0000 C 0 0 -5.3465 -5.0033 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 M END > 16254902 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0856 -2.4832 0.0000 C 0 0 -1.0910 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5156 -2.4962 0.0000 C 0 0 -3.2259 -2.9158 0.0000 C 0 0 -3.2177 -3.7407 0.0000 C 0 0 -2.4991 -4.1461 0.0000 C 0 0 -1.7889 -3.7265 0.0000 C 0 0 -3.9276 -4.1619 0.0000 C 0 0 -4.5029 -3.8387 0.0000 O 0 0 -3.9181 -4.9873 0.0000 N 0 0 -4.6279 -5.4086 0.0000 C 0 0 -4.6198 -6.2336 0.0000 C 0 0 -5.3301 -6.6531 0.0000 C 0 0 -6.0486 -6.2478 0.0000 C 0 0 -6.0568 -5.4228 0.0000 C 0 0 -6.6317 -5.0986 0.0000 Br 0 0 -5.3465 -5.0033 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 22 28 1 0 M END > 16254904 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 3.7808 -10.2173 0.0000 C 0 0 3.2076 -9.8900 0.0000 C 0 0 2.4945 -10.3057 0.0000 O 0 0 1.7777 -9.8963 0.0000 C 0 0 1.0643 -10.3107 0.0000 C 0 0 0.3488 -9.9001 0.0000 C 0 0 0.3466 -9.0751 0.0000 C 0 0 -0.3686 -8.6629 0.0000 C 0 0 -0.3696 -7.8375 0.0000 N 0 0 -1.0847 -7.4252 0.0000 C 0 0 -1.6560 -7.7557 0.0000 O 0 0 -1.0858 -6.5998 0.0000 C 0 0 -1.7999 -6.1867 0.0000 C 0 0 -1.7992 -5.3617 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1.0599 -8.6607 0.0000 C 0 0 1.7755 -9.0714 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 24 26 1 0 26 27 2 0 27 28 1 0 23 28 1 0 28 29 1 0 7 30 1 0 30 31 2 0 4 31 1 0 M END > 16254906 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 2.3461 -8.7399 0.0000 C 0 0 1.7755 -9.0714 0.0000 C 0 0 1.7777 -9.8964 0.0000 C 0 0 1.0643 -10.3107 0.0000 C 0 0 0.3488 -9.9001 0.0000 C 0 0 0.3466 -9.0752 0.0000 C 0 0 -0.3686 -8.6629 0.0000 C 0 0 -0.3696 -7.8375 0.0000 N 0 0 -1.0847 -7.4252 0.0000 C 0 0 -1.6560 -7.7557 0.0000 O 0 0 -1.0858 -6.5998 0.0000 C 0 0 -1.7999 -6.1867 0.0000 C 0 0 -1.7992 -5.3617 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1.0599 -8.6608 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 1 0 6 29 2 0 2 29 1 0 M END > 16254908 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0856 -2.4832 0.0000 C 0 0 -1.0910 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5156 -2.4962 0.0000 C 0 0 -3.2259 -2.9158 0.0000 C 0 0 -3.2177 -3.7407 0.0000 C 0 0 -2.4991 -4.1461 0.0000 C 0 0 -1.7889 -3.7265 0.0000 C 0 0 -3.9276 -4.1619 0.0000 C 0 0 -4.5029 -3.8387 0.0000 O 0 0 -3.9181 -4.9873 0.0000 N 0 0 -4.6279 -5.4086 0.0000 C 0 0 -4.6198 -6.2336 0.0000 C 0 0 -5.3301 -6.6531 0.0000 C 0 0 -6.0486 -6.2478 0.0000 C 0 0 -6.0568 -5.4228 0.0000 C 0 0 -5.3465 -5.0033 0.0000 C 0 0 -6.7601 -6.6661 0.0000 C 0 0 -7.3345 -6.3411 0.0000 O 0 0 -6.7548 -7.3261 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 26 29 1 0 29 30 2 0 29 31 1 0 M END > 16254912 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0856 -2.4832 0.0000 C 0 0 -1.0910 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5156 -2.4962 0.0000 C 0 0 -3.2259 -2.9158 0.0000 C 0 0 -3.2177 -3.7407 0.0000 C 0 0 -2.4991 -4.1461 0.0000 C 0 0 -1.7889 -3.7265 0.0000 C 0 0 -3.9276 -4.1619 0.0000 C 0 0 -4.5029 -3.8387 0.0000 O 0 0 -3.9181 -4.9873 0.0000 N 0 0 -4.6279 -5.4086 0.0000 C 0 0 -4.6198 -6.2336 0.0000 C 0 0 -5.3301 -6.6531 0.0000 C 0 0 -6.0486 -6.2478 0.0000 C 0 0 -6.7601 -6.6661 0.0000 O 0 0 -7.3345 -6.3411 0.0000 C 0 0 -6.0568 -5.4228 0.0000 C 0 0 -5.3465 -5.0033 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 26 29 1 0 29 30 2 0 23 30 1 0 M END > 16254914 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0856 -2.4832 0.0000 C 0 0 -1.0910 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5156 -2.4962 0.0000 C 0 0 -3.2259 -2.9158 0.0000 C 0 0 -3.2177 -3.7407 0.0000 C 0 0 -2.4991 -4.1461 0.0000 C 0 0 -1.7889 -3.7265 0.0000 C 0 0 -3.9276 -4.1619 0.0000 C 0 0 -4.5029 -3.8387 0.0000 O 0 0 -3.9181 -4.9873 0.0000 N 0 0 -4.6279 -5.4086 0.0000 C 0 0 -4.6198 -6.2336 0.0000 C 0 0 -5.3301 -6.6531 0.0000 C 0 0 -6.0486 -6.2478 0.0000 C 0 0 -6.0568 -5.4228 0.0000 C 0 0 -6.6317 -5.0986 0.0000 Cl 0 0 -5.3465 -5.0033 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 27 29 2 0 23 29 1 0 M END > 16254916 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0856 -2.4832 0.0000 C 0 0 -1.0910 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5156 -2.4962 0.0000 C 0 0 -3.2259 -2.9158 0.0000 C 0 0 -3.2177 -3.7407 0.0000 C 0 0 -2.4991 -4.1461 0.0000 C 0 0 -1.7889 -3.7265 0.0000 C 0 0 -3.9276 -4.1619 0.0000 C 0 0 -4.5029 -3.8387 0.0000 O 0 0 -3.9181 -4.9873 0.0000 N 0 0 -4.6279 -5.4086 0.0000 C 0 0 -4.6198 -6.2336 0.0000 C 0 0 -5.3301 -6.6531 0.0000 C 0 0 -6.0486 -6.2478 0.0000 C 0 0 -6.6168 -6.5834 0.0000 Cl 0 0 -6.0568 -5.4228 0.0000 C 0 0 -5.3465 -5.0033 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 23 29 1 0 M END > 16254918 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5157 -2.4962 0.0000 C 0 0 -3.2260 -2.9158 0.0000 C 0 0 -3.2178 -3.7407 0.0000 C 0 0 -2.4993 -4.1461 0.0000 C 0 0 -1.7890 -3.7265 0.0000 C 0 0 -3.9276 -4.1619 0.0000 C 0 0 -4.5030 -3.8387 0.0000 O 0 0 -3.9183 -4.9873 0.0000 N 0 0 -4.6281 -5.4087 0.0000 C 0 0 -4.6188 -6.2340 0.0000 C 0 0 -5.3275 -6.6561 0.0000 C 0 0 -5.3165 -7.4810 0.0000 C 0 0 -4.5965 -7.8839 0.0000 C 0 0 -4.5877 -8.5438 0.0000 Cl 0 0 -3.8876 -7.4618 0.0000 C 0 0 -3.8987 -6.6369 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 24 30 1 0 M END > 16254920 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 2.7542 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0857 -2.4831 0.0000 C 0 0 -1.0912 -1.8231 0.0000 O 0 0 -1.7973 -2.9015 0.0000 N 0 0 -2.5158 -2.4961 0.0000 C 0 0 -3.2262 -2.9157 0.0000 C 0 0 -3.2180 -3.7408 0.0000 C 0 0 -2.4994 -4.1461 0.0000 C 0 0 -1.7891 -3.7265 0.0000 C 0 0 -3.9278 -4.1620 0.0000 C 0 0 -4.5032 -3.8387 0.0000 O 0 0 -3.9185 -4.9874 0.0000 N 0 0 -4.6284 -5.4087 0.0000 C 0 0 -4.6961 -6.2240 0.0000 C 0 0 -5.5013 -6.4035 0.0000 C 0 0 -5.9208 -5.6931 0.0000 C 0 0 -5.3750 -5.0746 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 23 27 1 0 M END > 16254924 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -0.9444 -11.4671 0.0000 C 0 0 -0.3721 -11.1383 0.0000 C 0 0 -0.3698 -10.3129 0.0000 C 0 0 0.3449 -9.9009 0.0000 C 0 0 0.3456 -9.0760 0.0000 C 0 0 -0.3686 -8.6629 0.0000 C 0 0 -0.3696 -7.8375 0.0000 N 0 0 -1.0847 -7.4252 0.0000 C 0 0 -1.6560 -7.7557 0.0000 O 0 0 -1.0858 -6.5998 0.0000 C 0 0 -1.7999 -6.1867 0.0000 C 0 0 -1.7992 -5.3617 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1045 -1.8520 0.0000 C 0 0 2.7505 -1.7167 0.0000 C 0 0 -1.0833 -9.0749 0.0000 C 0 0 -1.0839 -9.8998 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 1 0 27 28 1 0 6 29 1 0 29 30 2 0 3 30 1 0 M END > 16254926 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0856 -2.4832 0.0000 C 0 0 -1.0910 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5156 -2.4962 0.0000 C 0 0 -3.2259 -2.9158 0.0000 C 0 0 -3.2177 -3.7407 0.0000 C 0 0 -2.4991 -4.1461 0.0000 C 0 0 -1.7889 -3.7265 0.0000 C 0 0 -3.9276 -4.1619 0.0000 C 0 0 -4.5029 -3.8387 0.0000 O 0 0 -3.9181 -4.9873 0.0000 N 0 0 -4.6279 -5.4086 0.0000 C 0 0 -4.6198 -6.2336 0.0000 C 0 0 -5.3301 -6.6531 0.0000 C 0 0 -6.0486 -6.2478 0.0000 C 0 0 -6.0568 -5.4228 0.0000 C 0 0 -6.6317 -5.0986 0.0000 F 0 0 -5.3465 -5.0033 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 27 29 2 0 23 29 1 0 M END > 16254928 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0856 -2.4832 0.0000 C 0 0 -1.0910 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5156 -2.4962 0.0000 C 0 0 -3.2259 -2.9158 0.0000 C 0 0 -3.2177 -3.7407 0.0000 C 0 0 -2.4991 -4.1461 0.0000 C 0 0 -1.7889 -3.7265 0.0000 C 0 0 -3.9276 -4.1619 0.0000 C 0 0 -4.5029 -3.8387 0.0000 O 0 0 -3.9181 -4.9873 0.0000 N 0 0 -4.6279 -5.4086 0.0000 C 0 0 -4.6198 -6.2336 0.0000 C 0 0 -5.3301 -6.6531 0.0000 C 0 0 -6.0486 -6.2478 0.0000 C 0 0 -6.6168 -6.5834 0.0000 F 0 0 -6.0568 -5.4228 0.0000 C 0 0 -5.3465 -5.0033 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 23 29 1 0 M END > 16254930 > 1 $$$$ SciTegic03261213302D 32 36 0 0 0 0 999 V2000 2.7532 -4.8783 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 -1.0846 -2.4835 0.0000 C 0 0 -1.0900 -1.8239 0.0000 O 0 0 -1.7958 -2.9017 0.0000 N 0 0 -2.5140 -2.4966 0.0000 C 0 0 -3.2240 -2.9159 0.0000 C 0 0 -3.2158 -3.7405 0.0000 C 0 0 -2.4976 -4.1456 0.0000 C 0 0 -1.7877 -3.7263 0.0000 C 0 0 -3.9253 -4.1615 0.0000 C 0 0 -4.5004 -3.8385 0.0000 O 0 0 -3.9160 -4.9865 0.0000 N 0 0 -4.6255 -5.4076 0.0000 C 0 0 -4.6160 -6.2326 0.0000 C 0 0 -5.3251 -6.6493 0.0000 C 0 0 -5.3220 -7.4847 0.0000 C 0 0 -4.5984 -7.8846 0.0000 C 0 0 -4.4181 -8.6855 0.0000 O 0 0 -3.5953 -8.7597 0.0000 C 0 0 -3.2777 -8.0147 0.0000 O 0 0 -3.8901 -7.4679 0.0000 C 0 0 -3.8881 -6.6411 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 27 31 1 0 31 32 2 0 24 32 1 0 M END > 16254932 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -2.5157 -2.4962 0.0000 C 0 0 -3.2261 -2.9158 0.0000 C 0 0 -3.2179 -3.7407 0.0000 C 0 0 -2.4993 -4.1461 0.0000 C 0 0 -1.7890 -3.7265 0.0000 C 0 0 -3.9277 -4.1620 0.0000 C 0 0 -4.5031 -3.8387 0.0000 O 0 0 -3.9184 -4.9873 0.0000 N 0 0 -4.6282 -5.4087 0.0000 C 0 0 -4.6201 -6.2337 0.0000 C 0 0 -5.3303 -6.6532 0.0000 C 0 0 -6.0489 -6.2479 0.0000 C 0 0 -6.6171 -6.5835 0.0000 C 0 0 -6.0571 -5.4229 0.0000 C 0 0 -6.6319 -5.0987 0.0000 Cl 0 0 -5.3468 -5.0033 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 2 0 23 30 1 0 M END > 16254934 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4832 0.0000 C 0 0 -1.0910 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5156 -2.4962 0.0000 C 0 0 -3.2259 -2.9158 0.0000 C 0 0 -3.2177 -3.7407 0.0000 C 0 0 -2.4992 -4.1461 0.0000 C 0 0 -1.7889 -3.7265 0.0000 C 0 0 -3.9276 -4.1619 0.0000 C 0 0 -4.5029 -3.8387 0.0000 O 0 0 -3.9182 -4.9873 0.0000 N 0 0 -4.6280 -5.4086 0.0000 C 0 0 -5.3466 -5.0033 0.0000 C 0 0 -6.0569 -5.4228 0.0000 C 0 0 -6.0486 -6.2478 0.0000 C 0 0 -6.6168 -6.5834 0.0000 C 0 0 -5.3301 -6.6531 0.0000 C 0 0 -4.6197 -6.2336 0.0000 C 0 0 -4.0450 -6.5578 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 23 29 1 0 29 30 1 0 M END > 16254936 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -2.5157 -2.4962 0.0000 C 0 0 -3.2261 -2.9158 0.0000 C 0 0 -3.2179 -3.7407 0.0000 C 0 0 -2.4993 -4.1461 0.0000 C 0 0 -1.7890 -3.7265 0.0000 C 0 0 -3.9277 -4.1620 0.0000 C 0 0 -4.5031 -3.8387 0.0000 O 0 0 -3.9184 -4.9873 0.0000 N 0 0 -4.6282 -5.4087 0.0000 C 0 0 -4.6201 -6.2337 0.0000 C 0 0 -5.3303 -6.6532 0.0000 C 0 0 -6.0489 -6.2479 0.0000 C 0 0 -6.6171 -6.5835 0.0000 C 0 0 -6.0571 -5.4229 0.0000 C 0 0 -6.6319 -5.0987 0.0000 C 0 0 -5.3468 -5.0033 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 2 0 23 30 1 0 M END > 16254938 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0856 -2.4832 0.0000 C 0 0 -1.0910 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5156 -2.4962 0.0000 C 0 0 -3.2259 -2.9158 0.0000 C 0 0 -3.2177 -3.7407 0.0000 C 0 0 -2.4991 -4.1461 0.0000 C 0 0 -1.7889 -3.7265 0.0000 C 0 0 -3.9276 -4.1619 0.0000 C 0 0 -4.5029 -3.8387 0.0000 O 0 0 -3.9181 -4.9873 0.0000 N 0 0 -4.6279 -5.4086 0.0000 C 0 0 -4.6198 -6.2336 0.0000 C 0 0 -5.3301 -6.6531 0.0000 C 0 0 -6.0486 -6.2478 0.0000 C 0 0 -6.0568 -5.4228 0.0000 C 0 0 -5.3465 -5.0033 0.0000 C 0 0 -6.7748 -5.0158 0.0000 C 0 0 -6.7806 -4.3559 0.0000 O 0 0 -7.3437 -5.3505 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 27 29 1 0 29 30 2 0 29 31 1 0 M END > 16254940 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -2.5157 -2.4962 0.0000 C 0 0 -3.2261 -2.9158 0.0000 C 0 0 -3.2179 -3.7407 0.0000 C 0 0 -2.4993 -4.1461 0.0000 C 0 0 -1.7890 -3.7265 0.0000 C 0 0 -3.9277 -4.1620 0.0000 C 0 0 -4.5031 -3.8387 0.0000 O 0 0 -3.9184 -4.9873 0.0000 N 0 0 -4.6282 -5.4087 0.0000 C 0 0 -4.6201 -6.2337 0.0000 C 0 0 -5.3303 -6.6532 0.0000 C 0 0 -6.0489 -6.2479 0.0000 C 0 0 -6.6171 -6.5835 0.0000 C 0 0 -6.0571 -5.4229 0.0000 C 0 0 -6.6319 -5.0987 0.0000 F 0 0 -5.3468 -5.0033 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 2 0 23 30 1 0 M END > 16254944 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5157 -2.4962 0.0000 C 0 0 -3.2260 -2.9158 0.0000 C 0 0 -3.2178 -3.7407 0.0000 C 0 0 -2.4993 -4.1461 0.0000 C 0 0 -1.7890 -3.7265 0.0000 C 0 0 -3.9277 -4.1619 0.0000 C 0 0 -4.5030 -3.8387 0.0000 O 0 0 -3.9183 -4.9873 0.0000 N 0 0 -4.6281 -5.4087 0.0000 C 0 0 -4.6200 -6.2336 0.0000 C 0 0 -5.3302 -6.6532 0.0000 C 0 0 -6.0488 -6.2478 0.0000 C 0 0 -6.6170 -6.5835 0.0000 F 0 0 -6.0570 -5.4228 0.0000 C 0 0 -6.6318 -5.0986 0.0000 Cl 0 0 -5.3467 -5.0033 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 2 0 23 30 1 0 M END > 16254946 > 1 $$$$ SciTegic03261213302D 33 37 0 0 0 0 999 V2000 -0.9445 -11.4673 0.0000 C 0 0 -0.3722 -11.1385 0.0000 O 0 0 -0.3699 -10.3131 0.0000 C 0 0 0.3449 -9.9011 0.0000 C 0 0 0.3456 -9.0761 0.0000 C 0 0 -0.3686 -8.6630 0.0000 C 0 0 -0.3696 -7.8376 0.0000 N 0 0 -1.0848 -7.4253 0.0000 C 0 0 -1.6560 -7.7558 0.0000 O 0 0 -1.0859 -6.5998 0.0000 C 0 0 -1.8000 -6.1868 0.0000 C 0 0 -1.7993 -5.3618 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5337 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 -1.0833 -9.0750 0.0000 C 0 0 -1.0840 -9.9000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 27 31 1 0 6 32 1 0 32 33 2 0 3 33 1 0 M END > 16254952 > 1 $$$$ SciTegic03261213302D 30 34 0 0 0 0 999 V2000 -1.6560 -7.7558 0.0000 O 0 0 -1.0848 -7.4253 0.0000 C 0 0 -0.3696 -7.8376 0.0000 N 0 0 -0.3686 -8.6630 0.0000 C 0 0 0.2985 -9.1364 0.0000 C 0 0 0.0428 -9.9208 0.0000 C 0 0 -0.7822 -9.9202 0.0000 C 0 0 -1.0364 -9.1354 0.0000 C 0 0 -1.0859 -6.5998 0.0000 C 0 0 -1.8000 -6.1868 0.0000 C 0 0 -1.7993 -5.3618 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5337 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 4 8 1 0 2 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 12 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 26 30 1 0 M END > 16254962 > 1 $$$$ SciTegic03261213302D 33 37 0 0 0 0 999 V2000 -0.9445 -11.4673 0.0000 C 0 0 -0.3722 -11.1385 0.0000 C 0 0 -0.3699 -10.3131 0.0000 C 0 0 0.3449 -9.9011 0.0000 C 0 0 0.3456 -9.0761 0.0000 C 0 0 -0.3686 -8.6630 0.0000 C 0 0 -0.3696 -7.8376 0.0000 N 0 0 -1.0848 -7.4253 0.0000 C 0 0 -1.6560 -7.7558 0.0000 O 0 0 -1.0859 -6.5998 0.0000 C 0 0 -1.8000 -6.1868 0.0000 C 0 0 -1.7993 -5.3618 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5337 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 -1.0833 -9.0750 0.0000 C 0 0 -1.0840 -9.9000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 27 31 1 0 6 32 1 0 32 33 2 0 3 33 1 0 M END > 16254964 > 1 $$$$ SciTegic03261213302D 32 36 0 0 0 0 999 V2000 -1.6558 -10.2295 0.0000 F 0 0 -1.0840 -9.9000 0.0000 C 0 0 -0.3699 -10.3131 0.0000 C 0 0 0.3449 -9.9011 0.0000 C 0 0 0.3456 -9.0761 0.0000 C 0 0 -0.3686 -8.6630 0.0000 C 0 0 -0.3696 -7.8376 0.0000 N 0 0 -1.0848 -7.4253 0.0000 C 0 0 -1.6560 -7.7558 0.0000 O 0 0 -1.0859 -6.5998 0.0000 C 0 0 -1.8000 -6.1868 0.0000 C 0 0 -1.7993 -5.3618 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5337 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 -1.0833 -9.0750 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 27 31 1 0 6 32 2 0 2 32 1 0 M END > 16254966 > 1 $$$$ SciTegic03261213302D 32 36 0 0 0 0 999 V2000 -0.3704 -10.9731 0.0000 F 0 0 -0.3699 -10.3131 0.0000 C 0 0 0.3449 -9.9011 0.0000 C 0 0 0.3456 -9.0761 0.0000 C 0 0 -0.3686 -8.6630 0.0000 C 0 0 -0.3696 -7.8376 0.0000 N 0 0 -1.0848 -7.4253 0.0000 C 0 0 -1.6560 -7.7558 0.0000 O 0 0 -1.0859 -6.5998 0.0000 C 0 0 -1.8000 -6.1868 0.0000 C 0 0 -1.7993 -5.3618 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5337 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 -1.0833 -9.0750 0.0000 C 0 0 -1.0840 -9.9000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 12 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 26 30 1 0 5 31 1 0 31 32 2 0 2 32 1 0 M END > 16254968 > 1 $$$$ SciTegic03261213302D 32 36 0 0 0 0 999 V2000 0.9175 -8.7466 0.0000 C 0 0 0.3456 -9.0761 0.0000 C 0 0 0.3449 -9.9011 0.0000 C 0 0 -0.3699 -10.3131 0.0000 C 0 0 -1.0840 -9.9000 0.0000 C 0 0 -1.0833 -9.0750 0.0000 C 0 0 -0.3686 -8.6630 0.0000 C 0 0 -0.3696 -7.8376 0.0000 N 0 0 -1.0848 -7.4253 0.0000 C 0 0 -1.6560 -7.7558 0.0000 O 0 0 -1.0859 -6.5998 0.0000 C 0 0 -1.8000 -6.1868 0.0000 C 0 0 -1.7993 -5.3618 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5337 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 28 32 1 0 M END > 16254976 > 1 $$$$ SciTegic03261213302D 33 37 0 0 0 0 999 V2000 -0.3704 -10.9731 0.0000 C 0 0 -0.3699 -10.3131 0.0000 C 0 0 -1.0840 -9.9000 0.0000 C 0 0 -1.0833 -9.0750 0.0000 C 0 0 -0.3686 -8.6630 0.0000 C 0 0 -0.3696 -7.8376 0.0000 N 0 0 -1.0848 -7.4253 0.0000 C 0 0 -1.6560 -7.7558 0.0000 O 0 0 -1.0859 -6.5998 0.0000 C 0 0 -1.8000 -6.1868 0.0000 C 0 0 -1.7993 -5.3618 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5337 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 0.3456 -9.0761 0.0000 C 0 0 0.9175 -8.7466 0.0000 C 0 0 0.3449 -9.9011 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 12 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 26 30 1 0 5 31 1 0 31 32 1 0 31 33 2 0 2 33 1 0 M END > 16254978 > 1 $$$$ SciTegic03261213302D 33 37 0 0 0 0 999 V2000 -0.3704 -10.9731 0.0000 C 0 0 -0.3699 -10.3131 0.0000 C 0 0 0.3449 -9.9011 0.0000 C 0 0 0.3456 -9.0761 0.0000 C 0 0 -0.3686 -8.6630 0.0000 C 0 0 -0.3696 -7.8376 0.0000 N 0 0 -1.0848 -7.4253 0.0000 C 0 0 -1.6560 -7.7558 0.0000 O 0 0 -1.0859 -6.5998 0.0000 C 0 0 -1.8000 -6.1868 0.0000 C 0 0 -1.7993 -5.3618 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5337 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 -1.0833 -9.0750 0.0000 C 0 0 -1.0840 -9.9000 0.0000 C 0 0 -1.6558 -10.2295 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 12 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 26 30 1 0 5 31 1 0 31 32 2 0 2 32 1 0 32 33 1 0 M END > 16254980 > 1 $$$$ SciTegic03261213302D 33 37 0 0 0 0 999 V2000 -1.6558 -10.2295 0.0000 C 0 0 -1.0840 -9.9000 0.0000 C 0 0 -0.3699 -10.3131 0.0000 C 0 0 0.3449 -9.9011 0.0000 C 0 0 0.9162 -10.2316 0.0000 C 0 0 0.3456 -9.0761 0.0000 C 0 0 -0.3686 -8.6630 0.0000 C 0 0 -0.3696 -7.8376 0.0000 N 0 0 -1.0848 -7.4253 0.0000 C 0 0 -1.6560 -7.7558 0.0000 O 0 0 -1.0859 -6.5998 0.0000 C 0 0 -1.8000 -6.1868 0.0000 C 0 0 -1.7993 -5.3618 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5337 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 -1.0833 -9.0750 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 28 32 1 0 7 33 2 0 2 33 1 0 M END > 16254982 > 1 $$$$ SciTegic03261213302D 33 37 0 0 0 0 999 V2000 2.3501 -10.2249 0.0000 F 0 0 1.7777 -9.8964 0.0000 C 0 0 1.0643 -10.3107 0.0000 C 0 0 0.3488 -9.9002 0.0000 C 0 0 0.3466 -9.0752 0.0000 C 0 0 -0.3686 -8.6630 0.0000 C 0 0 -0.3696 -7.8375 0.0000 N 0 0 -1.0847 -7.4252 0.0000 C 0 0 -1.6560 -7.7557 0.0000 O 0 0 -1.0858 -6.5998 0.0000 C 0 0 -1.7999 -6.1867 0.0000 C 0 0 -1.7993 -5.3617 0.0000 C 0 0 -1.0844 -4.9498 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5338 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1.0599 -8.6608 0.0000 C 0 0 1.7755 -9.0714 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 27 31 1 0 5 32 1 0 32 33 2 0 2 33 1 0 M END > 16254992 > 1 $$$$ SciTegic03261213302D 32 36 0 0 0 0 999 V2000 -0.3704 -10.9731 0.0000 C 0 0 -0.3699 -10.3131 0.0000 C 0 0 0.3449 -9.9011 0.0000 C 0 0 0.3456 -9.0761 0.0000 C 0 0 -0.3686 -8.6630 0.0000 C 0 0 -1.0833 -9.0750 0.0000 C 0 0 -1.0840 -9.9000 0.0000 C 0 0 -0.3696 -7.8376 0.0000 N 0 0 -1.0848 -7.4253 0.0000 C 0 0 -1.6560 -7.7558 0.0000 O 0 0 -1.0859 -6.5998 0.0000 C 0 0 -1.8000 -6.1868 0.0000 C 0 0 -1.7993 -5.3618 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5337 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 28 32 1 0 M END > 16254996 > 1 $$$$ SciTegic03261213302D 31 35 0 0 0 0 999 V2000 -1.6560 -7.7557 0.0000 O 0 0 -1.0847 -7.4252 0.0000 C 0 0 -0.3696 -7.8375 0.0000 N 0 0 -0.3686 -8.6629 0.0000 C 0 0 0.3466 -9.0751 0.0000 C 0 0 0.4246 -9.8894 0.0000 C 0 0 1.2319 -10.0587 0.0000 C 0 0 1.6425 -9.3432 0.0000 C 0 0 1.0888 -8.7316 0.0000 S 0 0 -1.0858 -6.5998 0.0000 C 0 0 -1.7999 -6.1867 0.0000 C 0 0 -1.7992 -5.3617 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5338 0.0000 C 0 0 2.9715 -0.8523 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 5 9 1 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 27 31 1 0 M END > 16254998 > 1 $$$$ SciTegic03261213302D 33 37 0 0 0 0 999 V2000 -0.3704 -10.9731 0.0000 C 0 0 -0.3699 -10.3131 0.0000 C 0 0 0.3449 -9.9011 0.0000 C 0 0 0.3456 -9.0761 0.0000 C 0 0 -0.3686 -8.6630 0.0000 C 0 0 -0.3696 -7.8376 0.0000 N 0 0 -1.0848 -7.4253 0.0000 C 0 0 -1.6560 -7.7558 0.0000 O 0 0 -1.0859 -6.5998 0.0000 C 0 0 -1.8000 -6.1868 0.0000 C 0 0 -1.7993 -5.3618 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5337 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 -1.0833 -9.0750 0.0000 C 0 0 -1.0840 -9.9000 0.0000 C 0 0 -1.6558 -10.2295 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 12 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 26 30 1 0 5 31 1 0 31 32 2 0 2 32 1 0 32 33 1 0 M END > 16255000 > 1 $$$$ SciTegic03261213302D 32 36 0 0 0 0 999 V2000 1.5021 -10.6609 0.0000 C 0 0 1.2319 -10.0587 0.0000 C 0 0 0.4246 -9.8894 0.0000 O 0 0 0.3466 -9.0751 0.0000 C 0 0 -0.3686 -8.6629 0.0000 C 0 0 -0.3696 -7.8375 0.0000 N 0 0 -1.0847 -7.4252 0.0000 C 0 0 -1.6560 -7.7557 0.0000 O 0 0 -1.0858 -6.5998 0.0000 C 0 0 -1.7999 -6.1867 0.0000 C 0 0 -1.7992 -5.3617 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5338 0.0000 C 0 0 2.9715 -0.8523 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1.0888 -8.7316 0.0000 C 0 0 1.6425 -9.3432 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 12 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 26 30 1 0 4 31 2 0 31 32 1 0 2 32 2 0 M END > 16255006 > 1 $$$$ SciTegic03261213302D 33 37 0 0 0 0 999 V2000 0.9175 -8.7466 0.0000 C 0 0 0.3456 -9.0761 0.0000 C 0 0 0.3449 -9.9011 0.0000 C 0 0 -0.3699 -10.3131 0.0000 C 0 0 -0.3704 -10.9731 0.0000 F 0 0 -1.0840 -9.9000 0.0000 C 0 0 -1.0833 -9.0750 0.0000 C 0 0 -0.3686 -8.6630 0.0000 C 0 0 -0.3696 -7.8376 0.0000 N 0 0 -1.0848 -7.4253 0.0000 C 0 0 -1.6560 -7.7558 0.0000 O 0 0 -1.0859 -6.5998 0.0000 C 0 0 -1.8000 -6.1868 0.0000 C 0 0 -1.7993 -5.3618 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5337 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 24 26 1 0 26 27 2 0 27 28 1 0 23 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 29 33 1 0 M END > 16255008 > 1 $$$$ SciTegic03261213302D 32 36 0 0 0 0 999 V2000 -1.6560 -7.7557 0.0000 O 0 0 -1.0847 -7.4252 0.0000 C 0 0 -0.3696 -7.8375 0.0000 N 0 0 -0.3686 -8.6630 0.0000 C 0 0 0.3466 -9.0752 0.0000 C 0 0 0.3488 -9.9002 0.0000 C 0 0 1.0643 -10.3107 0.0000 C 0 0 1.7777 -9.8964 0.0000 C 0 0 1.7755 -9.0714 0.0000 C 0 0 1.0599 -8.6608 0.0000 C 0 0 -1.0858 -6.5998 0.0000 C 0 0 -1.7999 -6.1867 0.0000 C 0 0 -1.7993 -5.3617 0.0000 C 0 0 -1.0844 -4.9498 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5338 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 2 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 28 32 1 0 M END > 16255010 > 1 $$$$ SciTegic03261213302D 32 36 0 0 0 0 999 V2000 -1.6558 -10.2295 0.0000 C 0 0 -1.0840 -9.9000 0.0000 C 0 0 -0.3699 -10.3131 0.0000 C 0 0 0.3449 -9.9011 0.0000 C 0 0 0.3456 -9.0761 0.0000 C 0 0 -0.3686 -8.6630 0.0000 C 0 0 -0.3696 -7.8376 0.0000 N 0 0 -1.0848 -7.4253 0.0000 C 0 0 -1.6560 -7.7558 0.0000 O 0 0 -1.0859 -6.5998 0.0000 C 0 0 -1.8000 -6.1868 0.0000 C 0 0 -1.7993 -5.3618 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5337 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 -1.0833 -9.0750 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 27 31 1 0 6 32 2 0 2 32 1 0 M END > 16255012 > 1 $$$$ SciTegic03261213302D 31 35 0 0 0 0 999 V2000 -1.6560 -7.7558 0.0000 O 0 0 -1.0848 -7.4253 0.0000 C 0 0 -0.3696 -7.8376 0.0000 N 0 0 -0.3686 -8.6630 0.0000 C 0 0 0.3456 -9.0761 0.0000 C 0 0 0.3449 -9.9011 0.0000 C 0 0 -0.3699 -10.3131 0.0000 C 0 0 -1.0840 -9.9000 0.0000 C 0 0 -1.0833 -9.0750 0.0000 C 0 0 -1.0859 -6.5998 0.0000 C 0 0 -1.8000 -6.1868 0.0000 C 0 0 -1.7993 -5.3618 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5337 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 27 31 1 0 M END > 16255014 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 6.9676 -6.3901 0.0000 C 0 0 6.3666 -6.6629 0.0000 C 0 0 6.2011 -7.4711 0.0000 O 0 0 5.3812 -7.5633 0.0000 N 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.7615 -1.1882 0.0000 C 0 0 -1.5122 -0.4018 0.0000 C 0 0 -0.6872 -0.3959 0.0000 C 0 0 -0.4267 -1.1786 0.0000 C 0 0 5.6492 -6.2556 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 17 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 24 28 1 0 5 29 1 0 2 29 2 0 M END > 16257332 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 -1.6587 -5.2748 0.0000 C 0 0 -1.0860 -4.9474 0.0000 N 0 0 -0.5163 -5.2799 0.0000 C 0 0 -1.0819 -4.1224 0.0000 S 0 0 -1.6547 -4.4495 0.0000 O 0 0 -1.6517 -3.7899 0.0000 O 0 0 -0.3658 -3.7129 0.0000 C 0 0 -0.3678 -2.8911 0.0000 C 0 0 0.3528 -2.4685 0.0000 C 0 0 1.0655 -2.8876 0.0000 C 0 0 1.0675 -3.7094 0.0000 C 0 0 0.3569 -4.1321 0.0000 C 0 0 1.8499 -3.9581 0.0000 N 0 0 2.3293 -3.3054 0.0000 N 0 0 1.8466 -2.6351 0.0000 N 0 0 2.1040 -1.8527 0.0000 C 0 0 2.9114 -1.6836 0.0000 C 0 0 3.1692 -0.8999 0.0000 C 0 0 3.9768 -0.7308 0.0000 C 0 0 4.4165 -1.2225 0.0000 O 0 0 4.2346 0.0529 0.0000 N 0 0 5.0421 0.2220 0.0000 C 0 0 5.3694 0.9712 0.0000 C 0 0 6.1890 0.8809 0.0000 C 0 0 6.6329 1.3689 0.0000 C 0 0 6.3564 0.0734 0.0000 O 0 0 5.6402 -0.3352 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 10 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 22 27 2 0 M END > 16257336 > 1 $$$$ SciTegic03261213302D 31 34 0 0 1 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2488 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1026 -0.0063 0.0000 C 0 0 -0.3851 -0.4135 0.0000 C 0 0 -0.3792 -1.2385 0.0000 C 0 0 -1.1069 0.8192 0.0000 C 0 0 -1.6802 1.1461 0.0000 O 0 0 -0.3944 1.2361 0.0000 N 0 0 -0.4512 2.0631 0.0000 C 0 0 0.1515 2.6264 0.0000 C 0 0 0.9677 2.5066 0.0000 C 0 0 1.3829 1.7937 0.0000 C 0 0 1.0844 1.0245 0.0000 C 0 0 0.2969 0.7784 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 17 22 1 0 20 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 25 31 1 0 M END > 16257354 > 1 $$$$ SciTegic03261213302D 28 30 0 0 1 0 999 V2000 -6.6533 -2.5407 0.0000 C 0 0 -6.0823 -2.8717 0.0000 C 0 0 -5.3665 -2.4606 0.0000 C 0 0 -4.6523 -2.8745 0.0000 N 0 0 -3.9365 -2.4633 0.0000 C 0 0 -3.9352 -1.8033 0.0000 O 0 0 -3.2222 -2.8773 0.0000 C 0 0 -2.5063 -2.4674 0.0000 C 0 0 -1.7933 -2.8825 0.0000 C 0 0 -1.7964 -3.7075 0.0000 N 0 0 -2.5123 -4.1174 0.0000 C 0 0 -3.2253 -3.7022 0.0000 C 0 0 -1.0830 -4.1229 0.0000 S 0 0 -1.0856 -4.7829 0.0000 O 0 0 -1.6559 -4.4506 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1045 -1.8519 0.0000 C 0 0 1.6645 -1.3600 0.0000 C 0 0 2.9125 -1.6827 0.0000 C 0 0 3.1188 -1.0557 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 12 1 0 10 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 M END > 16257358 > 1 $$$$ SciTegic03261213302D 26 28 0 0 1 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2382 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2489 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -0.3792 -1.2386 0.0000 C 0 0 -1.1068 0.8191 0.0000 C 0 0 -1.6801 1.1460 0.0000 O 0 0 -0.3944 1.2360 0.0000 N 0 0 -0.3977 1.8960 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 17 22 1 0 20 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 M END > 16257364 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2488 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1026 -0.0063 0.0000 C 0 0 -0.3851 -0.4135 0.0000 C 0 0 -0.3792 -1.2385 0.0000 C 0 0 -1.1069 0.8192 0.0000 C 0 0 -1.6802 1.1461 0.0000 O 0 0 -0.3944 1.2361 0.0000 N 0 0 -0.4512 2.0631 0.0000 C 0 0 0.1515 2.6264 0.0000 C 0 0 0.9677 2.5066 0.0000 C 0 0 1.3829 1.7937 0.0000 C 0 0 1.0844 1.0245 0.0000 C 0 0 0.2969 0.7784 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 19 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 24 30 1 0 M END > 16257366 > 1 $$$$ SciTegic03261213302D 31 34 0 0 1 0 999 V2000 3.1238 -5.5392 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0805 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.7616 -1.1881 0.0000 C 0 0 -1.5122 -0.4017 0.0000 C 0 0 -0.6873 -0.3958 0.0000 C 0 0 -0.4267 -1.1785 0.0000 C 0 0 0.3573 -1.4319 0.0000 C 0 0 0.4954 -2.0773 0.0000 O 0 0 0.9703 -0.8790 0.0000 N 0 0 1.7557 -1.1329 0.0000 C 0 0 2.3687 -0.5801 0.0000 C 0 0 2.1948 0.2265 0.0000 C 0 0 2.8063 0.7802 0.0000 C 0 0 3.5917 0.5276 0.0000 C 0 0 3.7655 -0.2789 0.0000 C 0 0 3.1541 -0.8326 0.0000 C 0 0 3.2932 -1.4779 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 16 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 25 30 1 0 30 31 1 0 M END > 16257372 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 7.3150 -7.2784 0.0000 F 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 5 21 1 0 21 22 2 0 2 22 1 0 M END > 16305014 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 7.9147 -6.8157 0.0000 C 0 0 7.4774 -7.3099 0.0000 O 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 6 22 1 0 22 23 2 0 3 23 1 0 M END > 16305016 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 8.6712 -6.8229 0.0000 C 0 0 8.0243 -6.6917 0.0000 C 0 0 7.4774 -7.3099 0.0000 O 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 7 23 1 0 23 24 2 0 4 24 1 0 M END > 16305018 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 7.3151 -7.2785 0.0000 C 0 0 6.6685 -7.1459 0.0000 C 0 0 6.1210 -7.7630 0.0000 C 0 0 5.3128 -7.5974 0.0000 C 0 0 5.0521 -6.8147 0.0000 C 0 0 4.2439 -6.6472 0.0000 N 0 0 3.9841 -5.8637 0.0000 C 0 0 4.4230 -5.3707 0.0000 O 0 0 3.1758 -5.6963 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5998 -6.1976 0.0000 C 0 0 6.4079 -6.3632 0.0000 C 0 0 6.8459 -5.8696 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 5 21 1 0 21 22 2 0 2 22 1 0 22 23 1 0 M END > 16305020 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 7.9147 -6.8157 0.0000 C 0 0 7.4774 -7.3099 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 6 22 1 0 22 23 2 0 3 23 1 0 M END > 16305022 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 -1.6600 -5.2757 0.0000 C 0 0 -1.0870 -4.9483 0.0000 N 0 0 -0.5170 -5.2809 0.0000 C 0 0 -1.0830 -4.1228 0.0000 S 0 0 -1.6561 -4.4501 0.0000 O 0 0 -1.6529 -3.7902 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1045 -1.8520 0.0000 C 0 0 2.9124 -1.6828 0.0000 C 0 0 3.1704 -0.8987 0.0000 C 0 0 3.9783 -0.7295 0.0000 C 0 0 4.4183 -1.2214 0.0000 O 0 0 4.2362 0.0545 0.0000 N 0 0 5.0441 0.2238 0.0000 C 0 0 5.3030 1.0071 0.0000 C 0 0 6.1108 1.1746 0.0000 C 0 0 6.6597 0.5587 0.0000 C 0 0 6.4008 -0.2246 0.0000 C 0 0 5.5930 -0.3920 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 10 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 22 27 1 0 M END > 16305242 > 1 $$$$ SciTegic03261213302D 28 30 0 0 0 0 999 V2000 -1.6600 -5.2758 0.0000 C 0 0 -1.0870 -4.9483 0.0000 N 0 0 -0.5170 -5.2809 0.0000 C 0 0 -1.0830 -4.1228 0.0000 S 0 0 -1.6561 -4.4501 0.0000 O 0 0 -1.6530 -3.7902 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1045 -1.8520 0.0000 C 0 0 2.9124 -1.6828 0.0000 C 0 0 3.1704 -0.8987 0.0000 C 0 0 3.9783 -0.7295 0.0000 C 0 0 4.4183 -1.2214 0.0000 O 0 0 4.2362 0.0546 0.0000 N 0 0 5.0441 0.2238 0.0000 C 0 0 5.3031 1.0071 0.0000 C 0 0 6.1109 1.1746 0.0000 C 0 0 6.6598 0.5587 0.0000 C 0 0 7.3061 0.6927 0.0000 F 0 0 6.4009 -0.2245 0.0000 C 0 0 5.5931 -0.3920 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 10 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 22 28 1 0 M END > 16305244 > 1 $$$$ SciTegic03261213302D 28 30 0 0 0 0 999 V2000 -1.6600 -5.2757 0.0000 C 0 0 -1.0870 -4.9482 0.0000 N 0 0 -0.5170 -5.2809 0.0000 C 0 0 -1.0829 -4.1228 0.0000 S 0 0 -1.6561 -4.4500 0.0000 O 0 0 -1.6529 -3.7902 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1045 -1.8520 0.0000 C 0 0 2.9124 -1.6828 0.0000 C 0 0 3.1704 -0.8987 0.0000 C 0 0 3.9783 -0.7295 0.0000 C 0 0 4.4183 -1.2214 0.0000 O 0 0 4.2361 0.0545 0.0000 N 0 0 5.0441 0.2238 0.0000 C 0 0 5.3020 1.0079 0.0000 C 0 0 6.1092 1.1782 0.0000 C 0 0 6.3653 1.9624 0.0000 C 0 0 5.8143 2.5763 0.0000 C 0 0 5.0071 2.4060 0.0000 C 0 0 4.7510 1.6219 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 10 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 M END > 16305246 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -1.6568 -5.2785 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -0.5138 -5.2812 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0561 0.4327 0.0000 C 0 0 2.6556 0.9572 0.0000 O 0 0 3.8746 0.5387 0.0000 N 0 0 4.1927 1.3004 0.0000 C 0 0 5.0107 1.4077 0.0000 C 0 0 5.3269 2.1696 0.0000 C 0 0 4.8251 2.8245 0.0000 C 0 0 5.0782 3.4340 0.0000 F 0 0 4.0072 2.7173 0.0000 C 0 0 3.6909 1.9554 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 9 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 15 20 1 0 18 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 24 30 1 0 M END > 16305390 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -1.6568 -5.2785 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -0.5138 -5.2812 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0561 0.4327 0.0000 C 0 0 2.6556 0.9572 0.0000 O 0 0 3.8746 0.5387 0.0000 N 0 0 4.1927 1.3004 0.0000 C 0 0 5.0107 1.4077 0.0000 C 0 0 5.3269 2.1696 0.0000 C 0 0 4.8251 2.8245 0.0000 C 0 0 5.0782 3.4340 0.0000 Cl 0 0 4.0072 2.7173 0.0000 C 0 0 3.6909 1.9554 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 9 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 15 20 1 0 18 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 24 30 1 0 M END > 16305392 > 1 $$$$ SciTegic03261213302D 29 31 0 0 0 0 999 V2000 -3.0833 -3.7850 0.0000 C 0 0 -2.5130 -4.1171 0.0000 C 0 0 -1.7963 -3.7075 0.0000 N 0 0 -1.7947 -2.8821 0.0000 C 0 0 -2.3654 -2.5506 0.0000 C 0 0 -1.0830 -4.1229 0.0000 S 0 0 -1.6559 -4.4506 0.0000 O 0 0 -1.0855 -4.7829 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8504 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0561 0.4328 0.0000 C 0 0 2.6556 0.9573 0.0000 O 0 0 3.8747 0.5387 0.0000 N 0 0 4.1928 1.3005 0.0000 C 0 0 4.8473 1.3852 0.0000 C 0 0 3.7922 1.8251 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 12 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 18 23 1 0 21 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 M END > 16305428 > 1 $$$$ SciTegic03261213302D 28 30 0 0 0 0 999 V2000 -1.6600 -5.2758 0.0000 C 0 0 -1.0870 -4.9483 0.0000 N 0 0 -0.5170 -5.2809 0.0000 C 0 0 -1.0830 -4.1228 0.0000 S 0 0 -1.6561 -4.4501 0.0000 O 0 0 -1.6530 -3.7902 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1045 -1.8520 0.0000 C 0 0 2.9124 -1.6828 0.0000 C 0 0 3.1704 -0.8987 0.0000 N 0 0 3.9783 -0.7295 0.0000 C 0 0 4.4183 -1.2214 0.0000 O 0 0 4.2362 0.0546 0.0000 N 0 0 5.0441 0.2238 0.0000 C 0 0 5.3031 1.0071 0.0000 C 0 0 6.1109 1.1746 0.0000 C 0 0 6.6598 0.5587 0.0000 C 0 0 7.3061 0.6927 0.0000 Cl 0 0 6.4009 -0.2245 0.0000 C 0 0 5.5931 -0.3920 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 10 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 22 28 1 0 M END > 16305462 > 1 $$$$ SciTegic03261213302D 30 32 0 0 0 0 999 V2000 8.6713 -6.8230 0.0000 C 0 0 8.0244 -6.6918 0.0000 C 0 0 7.4774 -7.3100 0.0000 O 0 0 6.6685 -7.1459 0.0000 C 0 0 6.1209 -7.7630 0.0000 C 0 0 5.3127 -7.5973 0.0000 C 0 0 5.0521 -6.8147 0.0000 C 0 0 4.2438 -6.6472 0.0000 N 0 0 3.9841 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.6586 -2.1556 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.6644 -1.3299 0.0000 C 0 0 -0.5214 -1.3222 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 19 23 1 0 23 24 2 0 23 25 2 0 23 26 1 0 26 27 1 0 26 28 1 0 7 29 1 0 29 30 2 0 4 30 1 0 M END > 16305466 > 1 $$$$ SciTegic03261213302D 29 31 0 0 0 0 999 V2000 -1.6600 -5.2758 0.0000 C 0 0 -1.0870 -4.9483 0.0000 N 0 0 -0.5170 -5.2810 0.0000 C 0 0 -1.0830 -4.1229 0.0000 S 0 0 -1.6562 -4.4501 0.0000 O 0 0 -1.6530 -3.7902 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1045 -1.8519 0.0000 C 0 0 2.9125 -1.6827 0.0000 C 0 0 3.1704 -0.8986 0.0000 N 0 0 3.9784 -0.7294 0.0000 C 0 0 4.4184 -1.2214 0.0000 O 0 0 4.2363 0.0546 0.0000 N 0 0 5.0442 0.2239 0.0000 C 0 0 5.3032 1.0073 0.0000 C 0 0 6.1110 1.1747 0.0000 C 0 0 6.3180 1.8014 0.0000 C 0 0 6.6599 0.5588 0.0000 C 0 0 6.4010 -0.2245 0.0000 C 0 0 6.8402 -0.7171 0.0000 C 0 0 5.5932 -0.3919 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 10 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 1 0 27 29 2 0 22 29 1 0 M END > 16305468 > 1 $$$$ SciTegic03261213302D 30 32 0 0 0 0 999 V2000 4.9757 -8.8418 0.0000 C 0 0 4.7662 -8.2160 0.0000 O 0 0 5.3128 -7.5974 0.0000 C 0 0 6.1210 -7.7630 0.0000 C 0 0 6.6685 -7.1459 0.0000 C 0 0 6.4079 -6.3632 0.0000 C 0 0 6.8459 -5.8696 0.0000 C 0 0 5.5998 -6.1976 0.0000 C 0 0 5.0521 -6.8147 0.0000 C 0 0 4.2439 -6.6472 0.0000 N 0 0 3.9841 -5.8637 0.0000 C 0 0 4.4230 -5.3707 0.0000 O 0 0 3.1758 -5.6963 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.6587 -2.1556 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.6644 -1.3299 0.0000 C 0 0 -0.5214 -1.3222 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 3 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 21 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 28 29 1 0 28 30 1 0 M END > 16305470 > 1 $$$$ SciTegic03261213302D 29 31 0 0 0 0 999 V2000 7.9147 -6.8157 0.0000 C 0 0 7.4774 -7.3099 0.0000 O 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.6586 -2.1556 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.6644 -1.3299 0.0000 C 0 0 -0.5214 -1.3223 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 18 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 25 26 1 0 25 27 1 0 6 28 1 0 28 29 2 0 3 29 1 0 M END > 16305472 > 1 $$$$ SciTegic03261213302D 23 24 0 0 0 0 999 V2000 -3.0811 -3.7847 0.0000 C 0 0 -2.5111 -4.1167 0.0000 C 0 0 -1.7949 -3.7073 0.0000 N 0 0 -1.7932 -2.8823 0.0000 C 0 0 -2.3636 -2.5510 0.0000 C 0 0 -1.0819 -4.1224 0.0000 S 0 0 -1.6545 -4.4500 0.0000 O 0 0 -1.0845 -4.7821 0.0000 O 0 0 -0.3657 -3.7129 0.0000 C 0 0 -0.3677 -2.8911 0.0000 C 0 0 0.3529 -2.4685 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3570 -4.1321 0.0000 C 0 0 1.8498 -3.9581 0.0000 N 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8466 -2.6351 0.0000 N 0 0 2.1039 -1.8527 0.0000 C 0 0 2.9114 -1.6836 0.0000 C 0 0 3.1692 -0.8999 0.0000 C 0 0 3.9767 -0.7308 0.0000 C 0 0 4.1828 -0.1042 0.0000 O 0 0 4.4165 -1.2225 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 12 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 M END > 16305742 > 1 $$$$ SciTegic03261213302D 23 24 0 0 0 0 999 V2000 -3.0811 -3.7847 0.0000 C 0 0 -2.5111 -4.1167 0.0000 C 0 0 -1.7949 -3.7073 0.0000 N 0 0 -1.7932 -2.8823 0.0000 C 0 0 -2.3636 -2.5510 0.0000 C 0 0 -1.0819 -4.1224 0.0000 S 0 0 -1.6545 -4.4500 0.0000 O 0 0 -1.0845 -4.7821 0.0000 O 0 0 -0.3657 -3.7129 0.0000 C 0 0 -0.3677 -2.8911 0.0000 C 0 0 0.3529 -2.4685 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3570 -4.1321 0.0000 C 0 0 1.8498 -3.9581 0.0000 N 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8466 -2.6351 0.0000 N 0 0 2.1039 -1.8527 0.0000 C 0 0 2.9114 -1.6836 0.0000 C 0 0 3.1692 -0.8999 0.0000 C 0 0 3.9767 -0.7308 0.0000 C 0 0 4.1828 -0.1042 0.0000 O 0 0 4.4165 -1.2225 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 12 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 M END > 16305780 > 1 $$$$ SciTegic03261213302D 21 22 0 0 0 0 999 V2000 -1.6586 -5.2747 0.0000 C 0 0 -1.0859 -4.9474 0.0000 N 0 0 -0.5162 -5.2799 0.0000 C 0 0 -1.0819 -4.1224 0.0000 S 0 0 -1.6547 -4.4495 0.0000 O 0 0 -1.6516 -3.7899 0.0000 O 0 0 -0.3657 -3.7129 0.0000 C 0 0 -0.3677 -2.8911 0.0000 C 0 0 0.3529 -2.4685 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3570 -4.1321 0.0000 C 0 0 1.8498 -3.9581 0.0000 N 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8466 -2.6351 0.0000 N 0 0 2.1039 -1.8527 0.0000 C 0 0 2.9114 -1.6836 0.0000 C 0 0 3.1692 -0.8999 0.0000 C 0 0 3.9767 -0.7308 0.0000 C 0 0 4.1828 -0.1042 0.0000 O 0 0 4.4165 -1.2225 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 10 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 M END > 16305784 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 4.4212 -5.3696 0.0000 N 0 0 3.9826 -5.8623 0.0000 C 0 0 4.1900 -6.4885 0.0000 O 0 0 3.1746 -5.6950 0.0000 C 0 0 2.9151 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 -1.0838 -2.4821 0.0000 S 0 0 -1.6528 -2.8158 0.0000 O 0 0 -1.0793 -3.1417 0.0000 O 0 0 -1.0897 -1.6571 0.0000 N 0 0 -1.7602 -1.1892 0.0000 C 0 0 -1.5109 -0.4032 0.0000 C 0 0 -0.6864 -0.3973 0.0000 C 0 0 -0.4260 -1.1796 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 12 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 19 23 1 0 M END > 16305912 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 -1.6567 -5.2784 0.0000 C 0 0 -1.0844 -4.9497 0.0000 O 0 0 -1.0820 -4.1243 0.0000 C 0 0 -1.6527 -3.7929 0.0000 O 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0676 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8470 -2.6348 0.0000 N 0 0 2.1046 -1.8520 0.0000 C 0 0 2.9125 -1.6828 0.0000 C 0 0 3.1713 -0.8996 0.0000 C 0 0 3.9792 -0.7321 0.0000 C 0 0 4.5280 -1.3479 0.0000 C 0 0 5.1743 -1.2141 0.0000 C 0 0 4.2692 -2.1313 0.0000 C 0 0 3.4614 -2.2987 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 15 21 1 0 M END > 16305950 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 5.1790 -5.3765 0.0000 C 0 0 4.5325 -5.2439 0.0000 C 0 0 3.9849 -5.8610 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4832 0.0000 C 0 0 -1.6545 -2.8176 0.0000 O 0 0 -1.0910 -1.8232 0.0000 O 0 0 3.4636 -4.2956 0.0000 C 0 0 4.2718 -4.4613 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 12 16 1 0 16 17 2 0 16 18 1 0 5 19 1 0 19 20 2 0 2 20 1 0 M END > 16305952 > 1 $$$$ SciTegic03261213302D 19 20 0 0 0 0 999 V2000 -3.0812 -3.7848 0.0000 C 0 0 -2.5112 -4.1167 0.0000 C 0 0 -2.5137 -4.7763 0.0000 C 0 0 -1.7949 -3.7073 0.0000 N 0 0 -1.0819 -4.1224 0.0000 S 0 0 -1.6544 -4.4500 0.0000 O 0 0 -1.0845 -4.7821 0.0000 O 0 0 -0.3658 -3.7129 0.0000 C 0 0 -0.3678 -2.8911 0.0000 C 0 0 0.3528 -2.4685 0.0000 C 0 0 1.0655 -2.8876 0.0000 C 0 0 1.0675 -3.7094 0.0000 C 0 0 0.3569 -4.1321 0.0000 C 0 0 1.8499 -3.9581 0.0000 N 0 0 2.3293 -3.3054 0.0000 N 0 0 1.8466 -2.6351 0.0000 N 0 0 2.1040 -1.8527 0.0000 C 0 0 2.9114 -1.6836 0.0000 C 0 0 3.1176 -1.0570 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 11 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > 16305954 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 5.1790 -5.3765 0.0000 C 0 0 4.5326 -5.2439 0.0000 C 0 0 3.9850 -5.8611 0.0000 C 0 0 3.1768 -5.6954 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2565 -2.8414 0.0000 N 0 0 -3.8125 -2.2320 0.0000 C 0 0 -4.4685 -2.3052 0.0000 C 0 0 -3.4048 -1.5148 0.0000 C 0 0 -2.5967 -1.6810 0.0000 S 0 0 3.4637 -4.2956 0.0000 C 0 0 4.2718 -4.4613 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 12 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 19 24 1 0 5 25 1 0 25 26 2 0 2 26 1 0 M END > 16305980 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 -1.6567 -5.2784 0.0000 C 0 0 -1.0844 -4.9497 0.0000 O 0 0 -1.0820 -4.1243 0.0000 C 0 0 -1.6526 -3.7929 0.0000 O 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0676 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8470 -2.6348 0.0000 N 0 0 2.1046 -1.8520 0.0000 C 0 0 2.9124 -1.6828 0.0000 C 0 0 3.1713 -0.8996 0.0000 C 0 0 3.9791 -0.7321 0.0000 C 0 0 4.5280 -1.3480 0.0000 C 0 0 4.2692 -2.1313 0.0000 C 0 0 3.4614 -2.2988 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 M END > 16305984 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 -1.6567 -5.2784 0.0000 C 0 0 -1.0844 -4.9497 0.0000 O 0 0 -1.0820 -4.1243 0.0000 C 0 0 -1.6527 -3.7929 0.0000 O 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0676 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8470 -2.6348 0.0000 N 0 0 2.1046 -1.8520 0.0000 C 0 0 2.9125 -1.6828 0.0000 C 0 0 3.4614 -2.2987 0.0000 C 0 0 4.2692 -2.1313 0.0000 C 0 0 4.5280 -1.3479 0.0000 C 0 0 3.9792 -0.7321 0.0000 C 0 0 3.1713 -0.8996 0.0000 C 0 0 2.7322 -0.4069 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 20 21 1 0 M END > 16305990 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 -1.6567 -5.2784 0.0000 C 0 0 -1.0844 -4.9497 0.0000 O 0 0 -1.0820 -4.1243 0.0000 C 0 0 -1.6526 -3.7929 0.0000 O 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0676 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8470 -2.6348 0.0000 N 0 0 2.1046 -1.8520 0.0000 C 0 0 2.9124 -1.6828 0.0000 C 0 0 3.1713 -0.8996 0.0000 C 0 0 3.9791 -0.7321 0.0000 C 0 0 4.5280 -1.3480 0.0000 C 0 0 4.2692 -2.1313 0.0000 C 0 0 4.8171 -2.7485 0.0000 O 0 0 4.6090 -3.3749 0.0000 C 0 0 3.4614 -2.2988 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 19 22 2 0 15 22 1 0 M END > 16305992 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 2.7387 -6.1890 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 3.9849 -5.8610 0.0000 C 0 0 4.5325 -5.2439 0.0000 C 0 0 4.2718 -4.4613 0.0000 C 0 0 3.4636 -4.2956 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4832 0.0000 C 0 0 -1.6545 -2.8176 0.0000 O 0 0 -1.0910 -1.8232 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 14 18 1 0 18 19 2 0 18 20 1 0 M END > 16305994 > 1 $$$$ SciTegic03261213302D 32 36 0 0 1 0 999 V2000 5.2645 -6.0379 0.0000 C 0 0 4.6198 -6.1788 0.0000 C 0 0 4.4195 -6.8076 0.0000 O 0 0 4.0652 -5.5692 0.0000 N 0 0 3.2454 -5.6615 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5133 -4.3538 0.0000 O 0 0 4.2308 -4.7611 0.0000 C 0 0 4.9824 -4.4198 0.0000 C 0 0 5.6143 -4.9516 0.0000 C 0 0 6.3890 -4.6681 0.0000 C 0 0 6.5308 -3.8553 0.0000 C 0 0 5.8979 -3.3262 0.0000 C 0 0 5.1231 -3.6098 0.0000 C 0 0 4.4904 -3.0797 0.0000 O 0 0 4.6324 -2.2666 0.0000 C 0 0 3.9996 -1.7366 0.0000 C 0 0 4.1403 -0.9238 0.0000 C 0 0 3.5068 -0.3953 0.0000 C 0 0 2.7324 -0.6798 0.0000 C 0 0 2.5916 -1.4927 0.0000 C 0 0 3.2251 -2.0211 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 16 1 0 11 16 1 0 6 17 1 0 17 18 1 0 4 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 27 32 1 0 M END > 16333812 > 1 $$$$ SciTegic03261213302D 27 30 0 0 1 0 999 V2000 7.7446 -2.0836 0.0000 C 0 0 7.1665 -2.4020 0.0000 C 0 0 7.1494 -3.2273 0.0000 O 0 0 6.4264 -3.6256 0.0000 C 0 0 6.4083 -4.4504 0.0000 C 0 0 5.6849 -4.8470 0.0000 C 0 0 4.9823 -4.4198 0.0000 C 0 0 4.9980 -3.5941 0.0000 C 0 0 5.7213 -3.1974 0.0000 C 0 0 4.2308 -4.7611 0.0000 C 0 0 4.0651 -5.5692 0.0000 N 0 0 3.2453 -5.6615 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5133 -4.3538 0.0000 O 0 0 2.8345 -6.3758 0.0000 C 0 0 3.1652 -6.9469 0.0000 O 0 0 2.1745 -6.3766 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 13 24 1 0 10 24 1 0 12 25 1 0 25 26 2 0 25 27 1 0 M END > 16334438 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 4.5066 -9.6040 0.0000 C 0 0 4.7551 -8.9927 0.0000 C 0 0 5.4090 -8.9025 0.0000 O 0 0 4.2482 -8.3413 0.0000 O 0 0 3.4306 -8.4540 0.0000 C 0 0 3.1202 -9.2184 0.0000 C 0 0 2.3031 -9.3318 0.0000 C 0 0 1.7962 -8.6809 0.0000 C 0 0 1.1425 -8.7717 0.0000 Cl 0 0 2.1066 -7.9166 0.0000 C 0 0 2.9250 -7.8056 0.0000 C 0 0 3.1771 -7.0196 0.0000 C 0 0 3.9606 -6.7617 0.0000 N 0 0 3.9575 -5.9367 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 2.6896 -6.3540 0.0000 O 0 0 4.6195 -5.4462 0.0000 C 0 0 5.2252 -5.7085 0.0000 O 0 0 4.5441 -4.7904 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 5 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 15 27 1 0 12 27 1 0 14 28 1 0 28 29 2 0 28 30 1 0 M END > 16334488 > 1 $$$$ SciTegic03261213302D 32 36 0 0 1 0 999 V2000 2.1745 -6.3766 0.0000 C 0 0 2.8345 -6.3758 0.0000 C 0 0 3.1652 -6.9469 0.0000 O 0 0 3.2453 -5.6615 0.0000 N 0 0 4.0651 -5.5692 0.0000 N 0 0 4.2308 -4.7611 0.0000 C 0 0 3.5133 -4.3538 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.9823 -4.4198 0.0000 C 0 0 5.6849 -4.8470 0.0000 C 0 0 6.4083 -4.4504 0.0000 C 0 0 6.4264 -3.6256 0.0000 C 0 0 7.1494 -3.2273 0.0000 O 0 0 7.1665 -2.4020 0.0000 C 0 0 7.8895 -2.0038 0.0000 C 0 0 7.9077 -1.1789 0.0000 C 0 0 8.6311 -0.7824 0.0000 C 0 0 9.3363 -1.2105 0.0000 C 0 0 9.3181 -2.0352 0.0000 C 0 0 8.5946 -2.4319 0.0000 C 0 0 5.7213 -3.1974 0.0000 C 0 0 4.9980 -3.5941 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 4 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 6 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 25 30 1 0 22 31 1 0 31 32 2 0 19 32 1 0 M END > 16334648 > 1 $$$$ SciTegic03261213302D 31 34 0 0 1 0 999 V2000 8.4028 -4.8209 0.0000 C 0 0 7.8379 -4.4795 0.0000 C 0 0 7.1147 -4.8773 0.0000 O 0 0 6.4083 -4.4504 0.0000 C 0 0 6.4265 -3.6256 0.0000 C 0 0 5.7213 -3.1974 0.0000 C 0 0 4.9979 -3.5941 0.0000 C 0 0 4.9823 -4.4198 0.0000 C 0 0 4.2308 -4.7611 0.0000 C 0 0 4.0651 -5.5692 0.0000 N 0 0 3.2453 -5.6615 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5133 -4.3538 0.0000 O 0 0 2.8345 -6.3758 0.0000 C 0 0 3.1652 -6.9469 0.0000 O 0 0 2.1745 -6.3766 0.0000 C 0 0 5.6849 -4.8470 0.0000 C 0 0 5.6674 -5.6722 0.0000 O 0 0 6.3730 -6.1005 0.0000 C 0 0 6.3589 -6.7604 0.0000 O 0 0 6.9515 -5.7829 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 12 23 1 0 9 23 1 0 11 24 1 0 24 25 2 0 24 26 1 0 8 27 2 0 4 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 M END > 16334650 > 1 $$$$ SciTegic03261213302D 24 27 0 0 1 0 999 V2000 2.1746 -6.3768 0.0000 C 0 0 2.8346 -6.3759 0.0000 C 0 0 3.1653 -6.9471 0.0000 O 0 0 3.2454 -5.6616 0.0000 N 0 0 4.0653 -5.5693 0.0000 N 0 0 4.2309 -4.7611 0.0000 C 0 0 3.5134 -4.3538 0.0000 O 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.9825 -4.4198 0.0000 C 0 0 5.0713 -3.6062 0.0000 S 0 0 5.8815 -3.4501 0.0000 C 0 0 6.2802 -4.1723 0.0000 C 0 0 5.7166 -4.7748 0.0000 C 0 0 5.8374 -5.4236 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 4 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 6 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 2 0 23 24 1 0 M END > 16334652 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 2.1745 -6.3766 0.0000 C 0 0 2.8345 -6.3758 0.0000 C 0 0 3.1652 -6.9469 0.0000 O 0 0 3.2453 -5.6615 0.0000 N 0 0 4.0651 -5.5692 0.0000 N 0 0 4.2308 -4.7611 0.0000 C 0 0 3.5133 -4.3538 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.9823 -4.4198 0.0000 C 0 0 5.6849 -4.8470 0.0000 C 0 0 5.6701 -5.5068 0.0000 F 0 0 6.4083 -4.4504 0.0000 C 0 0 6.4264 -3.6256 0.0000 C 0 0 5.7213 -3.1974 0.0000 C 0 0 4.9980 -3.5941 0.0000 C 0 0 4.4332 -3.2524 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 4 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 6 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 19 25 1 0 25 26 1 0 M END > 16334654 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 2.1745 -6.3766 0.0000 C 0 0 2.8345 -6.3758 0.0000 C 0 0 3.1652 -6.9469 0.0000 O 0 0 3.2453 -5.6615 0.0000 N 0 0 4.0651 -5.5692 0.0000 N 0 0 4.2308 -4.7611 0.0000 C 0 0 3.5133 -4.3538 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.9823 -4.4198 0.0000 C 0 0 4.9980 -3.5941 0.0000 C 0 0 5.7213 -3.1974 0.0000 C 0 0 6.4264 -3.6256 0.0000 C 0 0 6.4083 -4.4504 0.0000 C 0 0 6.9724 -4.7929 0.0000 Cl 0 0 5.6849 -4.8470 0.0000 C 0 0 5.6701 -5.5068 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 4 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 6 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 19 25 1 0 25 26 1 0 M END > 16334656 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 7.0974 -5.5400 0.0000 C 0 0 7.1129 -4.8802 0.0000 O 0 0 6.4083 -4.4504 0.0000 C 0 0 5.6849 -4.8470 0.0000 C 0 0 4.9823 -4.4198 0.0000 C 0 0 4.9979 -3.5941 0.0000 C 0 0 5.7213 -3.1974 0.0000 C 0 0 5.7378 -2.3722 0.0000 O 0 0 5.1732 -2.0304 0.0000 C 0 0 6.4264 -3.6256 0.0000 C 0 0 7.1510 -3.2302 0.0000 O 0 0 7.7147 -3.5737 0.0000 C 0 0 4.2308 -4.7611 0.0000 C 0 0 4.0651 -5.5691 0.0000 N 0 0 3.2453 -5.6615 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5133 -4.3538 0.0000 O 0 0 2.8345 -6.3758 0.0000 C 0 0 3.1652 -6.9469 0.0000 O 0 0 2.1745 -6.3766 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 3 10 1 0 10 11 1 0 11 12 1 0 5 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 16 27 1 0 13 27 1 0 15 28 1 0 28 29 2 0 28 30 1 0 M END > 16334660 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 2.1745 -6.3766 0.0000 C 0 0 2.8345 -6.3758 0.0000 C 0 0 3.1652 -6.9469 0.0000 O 0 0 3.2453 -5.6615 0.0000 N 0 0 4.0651 -5.5692 0.0000 N 0 0 4.2308 -4.7611 0.0000 C 0 0 3.5133 -4.3538 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.9823 -4.4198 0.0000 C 0 0 5.6849 -4.8470 0.0000 C 0 0 5.6701 -5.5068 0.0000 Cl 0 0 6.4083 -4.4504 0.0000 C 0 0 6.4264 -3.6256 0.0000 C 0 0 5.7213 -3.1974 0.0000 C 0 0 4.9980 -3.5941 0.0000 C 0 0 4.4332 -3.2524 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 4 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 6 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 19 25 1 0 25 26 1 0 M END > 16334662 > 1 $$$$ SciTegic03261213302D 28 31 0 0 1 0 999 V2000 2.1745 -6.3766 0.0000 C 0 0 2.8345 -6.3758 0.0000 C 0 0 3.1652 -6.9469 0.0000 O 0 0 3.2453 -5.6615 0.0000 N 0 0 4.0651 -5.5691 0.0000 N 0 0 4.2308 -4.7611 0.0000 C 0 0 3.5133 -4.3538 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.9823 -4.4198 0.0000 C 0 0 4.9979 -3.5941 0.0000 C 0 0 5.7213 -3.1974 0.0000 C 0 0 6.4264 -3.6256 0.0000 C 0 0 6.4083 -4.4504 0.0000 C 0 0 5.6849 -4.8470 0.0000 C 0 0 5.6657 -5.6722 0.0000 C 0 0 6.2291 -6.0157 0.0000 F 0 0 5.0864 -5.9886 0.0000 F 0 0 5.6499 -6.3320 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 4 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 6 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 M END > 16334664 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 7.1631 -2.5675 0.0000 C 0 0 7.1494 -3.2273 0.0000 S 0 0 6.4264 -3.6256 0.0000 C 0 0 6.4083 -4.4504 0.0000 C 0 0 5.6849 -4.8470 0.0000 C 0 0 4.9823 -4.4198 0.0000 C 0 0 4.9979 -3.5941 0.0000 C 0 0 5.7213 -3.1974 0.0000 C 0 0 4.2308 -4.7611 0.0000 C 0 0 4.0651 -5.5691 0.0000 N 0 0 3.2453 -5.6615 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5133 -4.3538 0.0000 O 0 0 2.8345 -6.3758 0.0000 C 0 0 3.1652 -6.9469 0.0000 O 0 0 2.1745 -6.3766 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 12 23 1 0 9 23 1 0 11 24 1 0 24 25 2 0 24 26 1 0 M END > 16334666 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 7.1631 -2.5675 0.0000 C 0 0 7.1494 -3.2273 0.0000 O 0 0 6.4264 -3.6256 0.0000 C 0 0 5.7213 -3.1974 0.0000 C 0 0 4.9979 -3.5941 0.0000 C 0 0 4.9823 -4.4198 0.0000 C 0 0 4.2308 -4.7611 0.0000 C 0 0 4.0651 -5.5691 0.0000 N 0 0 3.2453 -5.6615 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5133 -4.3538 0.0000 O 0 0 2.8345 -6.3758 0.0000 C 0 0 3.1652 -6.9469 0.0000 O 0 0 2.1745 -6.3766 0.0000 C 0 0 5.6849 -4.8470 0.0000 C 0 0 5.6673 -5.6722 0.0000 O 0 0 6.2315 -6.0146 0.0000 C 0 0 6.4083 -4.4504 0.0000 C 0 0 7.1147 -4.8773 0.0000 O 0 0 7.6929 -4.5593 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 10 21 1 0 7 21 1 0 9 22 1 0 22 23 2 0 22 24 1 0 6 25 1 0 25 26 1 0 26 27 1 0 25 28 2 0 3 28 1 0 28 29 1 0 29 30 1 0 M END > 16334668 > 1 $$$$ SciTegic03261213302D 24 27 0 0 1 0 999 V2000 2.1746 -6.3767 0.0000 C 0 0 2.8346 -6.3759 0.0000 C 0 0 3.1652 -6.9470 0.0000 O 0 0 3.2454 -5.6616 0.0000 N 0 0 4.0652 -5.5692 0.0000 N 0 0 4.2309 -4.7611 0.0000 C 0 0 3.5134 -4.3538 0.0000 O 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.9824 -4.4198 0.0000 C 0 0 5.7165 -4.7748 0.0000 O 0 0 6.2801 -4.1723 0.0000 C 0 0 6.9351 -4.2538 0.0000 C 0 0 5.8814 -3.4501 0.0000 C 0 0 5.0712 -3.6062 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 4 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 6 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 19 24 2 0 M END > 16334672 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 7.7147 -3.5737 0.0000 C 0 0 7.1510 -3.2302 0.0000 O 0 0 6.4264 -3.6256 0.0000 C 0 0 6.4083 -4.4504 0.0000 C 0 0 5.6849 -4.8470 0.0000 C 0 0 5.6673 -5.6722 0.0000 O 0 0 6.2315 -6.0146 0.0000 C 0 0 4.9823 -4.4198 0.0000 C 0 0 4.9979 -3.5941 0.0000 C 0 0 5.7213 -3.1974 0.0000 C 0 0 5.7378 -2.3722 0.0000 O 0 0 5.1732 -2.0304 0.0000 C 0 0 4.2308 -4.7611 0.0000 C 0 0 4.0651 -5.5691 0.0000 N 0 0 3.2453 -5.6615 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5133 -4.3538 0.0000 O 0 0 2.8345 -6.3758 0.0000 C 0 0 3.1652 -6.9469 0.0000 O 0 0 2.1745 -6.3766 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 2 0 8 9 1 0 9 10 2 0 3 10 1 0 10 11 1 0 11 12 1 0 8 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 16 27 1 0 13 27 1 0 15 28 1 0 28 29 2 0 28 30 1 0 M END > 16334682 > 1 $$$$ SciTegic03261213302D 28 31 0 0 1 0 999 V2000 7.7147 -3.5737 0.0000 C 0 0 7.1510 -3.2302 0.0000 O 0 0 6.4264 -3.6256 0.0000 C 0 0 5.7213 -3.1974 0.0000 C 0 0 4.9979 -3.5941 0.0000 C 0 0 4.9823 -4.4198 0.0000 C 0 0 4.2308 -4.7611 0.0000 C 0 0 4.0651 -5.5691 0.0000 N 0 0 3.2453 -5.6615 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5133 -4.3538 0.0000 O 0 0 2.8345 -6.3758 0.0000 C 0 0 3.1652 -6.9469 0.0000 O 0 0 2.1745 -6.3766 0.0000 C 0 0 5.6849 -4.8470 0.0000 C 0 0 5.6673 -5.6722 0.0000 O 0 0 6.2315 -6.0146 0.0000 C 0 0 6.4083 -4.4504 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 10 21 1 0 7 21 1 0 9 22 1 0 22 23 2 0 22 24 1 0 6 25 1 0 25 26 1 0 26 27 1 0 25 28 2 0 3 28 1 0 M END > 16334686 > 1 $$$$ SciTegic03261213302D 25 29 0 0 0 0 999 V2000 -5.1022 -4.7719 0.0000 Br 0 0 -4.5067 -4.4875 0.0000 C 0 0 -3.7814 -4.8808 0.0000 O 0 0 -3.1972 -4.3119 0.0000 C 0 0 -3.5388 -3.5682 0.0000 C 0 0 -4.3567 -3.6762 0.0000 C 0 0 -2.3763 -4.3980 0.0000 C 0 0 -1.9636 -5.1124 0.0000 O 0 0 -1.1567 -4.9406 0.0000 N 0 0 -1.0811 -4.1260 0.0000 C 0 0 -1.8245 -3.7847 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5337 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 2 6 2 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 7 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 15 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 21 25 1 0 M END > 16350202 > 1 $$$$ SciTegic03261213302D 24 28 0 0 0 0 999 V2000 2.9770 -5.7432 0.0000 C 0 0 2.2167 -6.0634 0.0000 C 0 0 1.6771 -5.4393 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9073 -4.9211 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0829 -2.4785 0.0000 C 0 0 -1.8256 -2.8216 0.0000 N 0 0 -2.3788 -2.2097 0.0000 O 0 0 -1.9679 -1.4943 0.0000 C 0 0 -1.1605 -1.6642 0.0000 N 0 0 -2.3051 -0.7409 0.0000 C 0 0 -3.0903 -0.5209 0.0000 O 0 0 -3.1138 0.3038 0.0000 C 0 0 -2.3367 0.5810 0.0000 C 0 0 -1.8330 -0.0724 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 11 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 20 24 2 0 M END > 16350206 > 1 $$$$ SciTegic03261213302D 24 28 0 0 0 0 999 V2000 2.9770 -5.7432 0.0000 C 0 0 2.2167 -6.0634 0.0000 C 0 0 1.6771 -5.4393 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9073 -4.9211 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0829 -2.4785 0.0000 C 0 0 -1.8256 -2.8216 0.0000 N 0 0 -2.3788 -2.2097 0.0000 O 0 0 -1.9679 -1.4943 0.0000 C 0 0 -1.1605 -1.6642 0.0000 N 0 0 -2.3051 -0.7409 0.0000 C 0 0 -3.0903 -0.5209 0.0000 C 0 0 -3.1138 0.3038 0.0000 C 0 0 -2.3367 0.5810 0.0000 C 0 0 -1.8330 -0.0724 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 11 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 20 24 1 0 M END > 16350212 > 1 $$$$ SciTegic03261213302D 26 30 0 0 0 0 999 V2000 -4.5073 -2.7647 0.0000 C 0 0 -4.2849 -3.3859 0.0000 C 0 0 -4.8184 -4.0151 0.0000 C 0 0 -4.5403 -4.7918 0.0000 C 0 0 -3.7287 -4.9393 0.0000 C 0 0 -3.1972 -4.3119 0.0000 C 0 0 -3.4731 -3.5334 0.0000 C 0 0 -2.3763 -4.3980 0.0000 C 0 0 -1.9636 -5.1123 0.0000 O 0 0 -1.1567 -4.9405 0.0000 N 0 0 -1.0811 -4.1260 0.0000 C 0 0 -1.8244 -3.7847 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5338 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 8 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 16 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 22 26 1 0 M END > 16350216 > 1 $$$$ SciTegic03261213302D 26 30 0 0 0 0 999 V2000 -5.4678 -3.8971 0.0000 F 0 0 -4.8184 -4.0151 0.0000 C 0 0 -4.5403 -4.7918 0.0000 C 0 0 -3.7287 -4.9393 0.0000 C 0 0 -3.1972 -4.3119 0.0000 C 0 0 -3.4731 -3.5334 0.0000 C 0 0 -4.2849 -3.3859 0.0000 C 0 0 -2.3763 -4.3980 0.0000 C 0 0 -1.9636 -5.1123 0.0000 O 0 0 -1.1567 -4.9405 0.0000 N 0 0 -1.0811 -4.1260 0.0000 C 0 0 -1.8244 -3.7847 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5338 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 8 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 16 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 22 26 1 0 M END > 16350218 > 1 $$$$ SciTegic03261213302D 28 32 0 0 0 0 999 V2000 -6.6489 -3.2272 0.0000 F 0 0 -5.9925 -3.2960 0.0000 C 0 0 -5.5077 -2.6285 0.0000 C 0 0 -4.6872 -2.7146 0.0000 C 0 0 -4.3514 -3.4682 0.0000 C 0 0 -3.5306 -3.5559 0.0000 O 0 0 -3.1958 -4.3104 0.0000 C 0 0 -2.3763 -4.3980 0.0000 C 0 0 -1.9637 -5.1124 0.0000 O 0 0 -1.1567 -4.9406 0.0000 N 0 0 -1.0811 -4.1261 0.0000 C 0 0 -1.8246 -3.7847 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3685 -2.8909 0.0000 C 0 0 0.3525 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0676 -3.7096 0.0000 C 0 0 0.3566 -4.1326 0.0000 C 0 0 1.8504 -3.9584 0.0000 N 0 0 2.3301 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1045 -1.8504 0.0000 C 0 0 1.6725 -1.1589 0.0000 C 0 0 2.2105 -0.5337 0.0000 C 0 0 2.9716 -0.8521 0.0000 C 0 0 2.9038 -1.6744 0.0000 C 0 0 -4.8363 -4.1358 0.0000 C 0 0 -5.6568 -4.0497 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 8 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 16 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 22 26 1 0 5 27 1 0 27 28 2 0 2 28 1 0 M END > 16350224 > 1 $$$$ SciTegic03261213302D 25 29 0 0 0 0 999 V2000 2.9770 -5.7432 0.0000 C 0 0 2.2167 -6.0634 0.0000 C 0 0 1.6771 -5.4393 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9073 -4.9211 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0829 -2.4785 0.0000 C 0 0 -1.8256 -2.8216 0.0000 N 0 0 -2.3788 -2.2097 0.0000 O 0 0 -1.9679 -1.4943 0.0000 C 0 0 -1.1605 -1.6642 0.0000 N 0 0 -2.3051 -0.7410 0.0000 C 0 0 -3.1145 -0.5959 0.0000 C 0 0 -3.3940 0.1804 0.0000 C 0 0 -2.8616 0.8105 0.0000 C 0 0 -2.0496 0.6644 0.0000 C 0 0 -1.7701 -0.1118 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 11 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 M END > 16350228 > 1 $$$$ SciTegic03261213302D 26 30 0 0 0 0 999 V2000 -4.5073 -2.7647 0.0000 F 0 0 -4.2849 -3.3859 0.0000 C 0 0 -4.8184 -4.0151 0.0000 C 0 0 -4.5403 -4.7918 0.0000 C 0 0 -3.7287 -4.9393 0.0000 C 0 0 -3.1972 -4.3119 0.0000 C 0 0 -3.4731 -3.5334 0.0000 C 0 0 -2.3763 -4.3980 0.0000 C 0 0 -1.9636 -5.1123 0.0000 O 0 0 -1.1567 -4.9405 0.0000 N 0 0 -1.0811 -4.1260 0.0000 C 0 0 -1.8244 -3.7847 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5338 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 8 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 16 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 22 26 1 0 M END > 16350230 > 1 $$$$ SciTegic03261213302D 26 30 0 0 0 0 999 V2000 -3.5059 -5.5606 0.0000 F 0 0 -3.7287 -4.9393 0.0000 C 0 0 -4.5403 -4.7918 0.0000 C 0 0 -4.8184 -4.0151 0.0000 C 0 0 -4.2849 -3.3859 0.0000 C 0 0 -3.4731 -3.5334 0.0000 C 0 0 -3.1972 -4.3119 0.0000 C 0 0 -2.3763 -4.3980 0.0000 C 0 0 -1.9636 -5.1123 0.0000 O 0 0 -1.1567 -4.9405 0.0000 N 0 0 -1.0811 -4.1260 0.0000 C 0 0 -1.8244 -3.7847 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5338 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 8 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 16 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 22 26 1 0 M END > 16350232 > 1 $$$$ SciTegic03261213302D 29 33 0 0 0 0 999 V2000 -7.2007 -3.7463 0.0000 C 0 0 -6.8137 -3.2116 0.0000 O 0 0 -5.9925 -3.2960 0.0000 C 0 0 -5.5077 -2.6285 0.0000 C 0 0 -4.6872 -2.7146 0.0000 C 0 0 -4.3514 -3.4682 0.0000 C 0 0 -3.5306 -3.5559 0.0000 O 0 0 -3.1958 -4.3104 0.0000 C 0 0 -2.3763 -4.3980 0.0000 C 0 0 -1.9637 -5.1124 0.0000 O 0 0 -1.1567 -4.9406 0.0000 N 0 0 -1.0811 -4.1261 0.0000 C 0 0 -1.8246 -3.7847 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3685 -2.8909 0.0000 C 0 0 0.3525 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0676 -3.7096 0.0000 C 0 0 0.3566 -4.1326 0.0000 C 0 0 1.8504 -3.9584 0.0000 N 0 0 2.3301 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1045 -1.8504 0.0000 C 0 0 1.6725 -1.1589 0.0000 C 0 0 2.2105 -0.5337 0.0000 C 0 0 2.9716 -0.8521 0.0000 C 0 0 2.9038 -1.6744 0.0000 C 0 0 -4.8363 -4.1358 0.0000 C 0 0 -5.6568 -4.0497 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 9 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 17 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 23 27 1 0 6 28 1 0 28 29 2 0 3 29 1 0 M END > 16350234 > 1 $$$$ SciTegic03261213302D 25 28 0 0 1 0 999 V2000 -3.5845 -4.8438 0.0000 C 0 0 -3.1957 -4.3104 0.0000 C 0 0 -3.5307 -3.5559 0.0000 N 0 0 -4.3514 -3.4682 0.0000 C 0 0 -4.7401 -4.0015 0.0000 O 0 0 -4.6863 -2.7137 0.0000 C 0 0 -5.4879 -2.5506 0.0000 O 0 0 -5.5714 -1.7298 0.0000 C 0 0 -4.8166 -1.3966 0.0000 C 0 0 -4.2666 -2.0115 0.0000 C 0 0 -2.3764 -4.3980 0.0000 C 0 0 -1.9637 -5.1124 0.0000 O 0 0 -1.1567 -4.9406 0.0000 N 0 0 -1.0811 -4.1261 0.0000 C 0 0 -1.8245 -3.7847 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 6 10 2 0 2 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 11 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 M END > 16362492 > 1 $$$$ SciTegic03261213302D 27 30 0 0 1 0 999 V2000 -4.3395 -4.9055 0.0000 C 0 0 -3.6833 -4.9764 0.0000 C 0 0 -3.4168 -5.5803 0.0000 C 0 0 -3.1957 -4.3104 0.0000 C 0 0 -3.5307 -3.5559 0.0000 N 0 0 -4.3514 -3.4682 0.0000 C 0 0 -4.7401 -4.0015 0.0000 O 0 0 -4.6863 -2.7137 0.0000 C 0 0 -5.4879 -2.5506 0.0000 O 0 0 -5.5714 -1.7298 0.0000 C 0 0 -4.8166 -1.3966 0.0000 C 0 0 -4.2666 -2.0115 0.0000 C 0 0 -2.3764 -4.3980 0.0000 C 0 0 -1.9637 -5.1124 0.0000 O 0 0 -1.1567 -4.9406 0.0000 N 0 0 -1.0811 -4.1261 0.0000 C 0 0 -1.8245 -3.7847 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 8 12 2 0 4 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 13 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 1 0 M END > 16362494 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0829 -2.4785 0.0000 C 0 0 -1.8256 -2.8216 0.0000 N 0 0 -2.3788 -2.2097 0.0000 O 0 0 -1.9679 -1.4943 0.0000 C 0 0 -2.3030 -0.7415 0.0000 C 0 0 -1.8183 -0.0734 0.0000 N 0 0 -2.1540 0.6807 0.0000 C 0 0 -2.8104 0.7494 0.0000 O 0 0 -1.6692 1.3488 0.0000 C 0 0 -1.9302 2.1240 0.0000 O 0 0 -1.2620 2.6080 0.0000 C 0 0 -0.5953 2.1221 0.0000 C 0 0 -0.8512 1.3379 0.0000 C 0 0 -1.1605 -1.6642 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 20 24 2 0 15 25 2 0 12 25 1 0 M END > 16362512 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0829 -2.4785 0.0000 C 0 0 -1.8256 -2.8216 0.0000 N 0 0 -2.3788 -2.2096 0.0000 O 0 0 -1.9679 -1.4943 0.0000 C 0 0 -1.1605 -1.6642 0.0000 N 0 0 -2.3030 -0.7415 0.0000 C 0 0 -2.9595 -0.6727 0.0000 C 0 0 -1.8183 -0.0734 0.0000 N 0 0 -2.1540 0.6807 0.0000 C 0 0 -2.8104 0.7494 0.0000 O 0 0 -1.6692 1.3488 0.0000 C 0 0 -1.9302 2.1241 0.0000 O 0 0 -1.2621 2.6081 0.0000 C 0 0 -0.5953 2.1222 0.0000 C 0 0 -0.8513 1.3379 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 12 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 22 26 2 0 M END > 16362514 > 1 $$$$ SciTegic03261213302D 28 31 0 0 1 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0829 -2.4785 0.0000 C 0 0 -1.8256 -2.8216 0.0000 N 0 0 -2.3788 -2.2096 0.0000 O 0 0 -1.9679 -1.4943 0.0000 C 0 0 -1.1605 -1.6642 0.0000 N 0 0 -2.3030 -0.7415 0.0000 C 0 0 -1.8183 -0.0734 0.0000 N 0 0 -2.1540 0.6807 0.0000 C 0 0 -2.8104 0.7494 0.0000 O 0 0 -1.6692 1.3488 0.0000 C 0 0 -1.9302 2.1241 0.0000 O 0 0 -1.2621 2.6081 0.0000 C 0 0 -0.5953 2.1222 0.0000 C 0 0 -0.8513 1.3379 0.0000 C 0 0 -3.1238 -0.6538 0.0000 C 0 0 -3.3916 -0.0505 0.0000 C 0 0 -3.5125 -1.1872 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 12 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 21 25 2 0 17 26 1 0 26 27 1 0 26 28 1 0 M END > 16362516 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0829 -2.4785 0.0000 C 0 0 -1.8256 -2.8216 0.0000 N 0 0 -2.3788 -2.2096 0.0000 O 0 0 -1.9679 -1.4943 0.0000 C 0 0 -2.3030 -0.7415 0.0000 C 0 0 -1.8183 -0.0734 0.0000 N 0 0 -2.1540 0.6807 0.0000 C 0 0 -2.8104 0.7494 0.0000 O 0 0 -1.6692 1.3488 0.0000 C 0 0 -1.9302 2.1241 0.0000 C 0 0 -1.2621 2.6081 0.0000 C 0 0 -0.5953 2.1222 0.0000 C 0 0 -0.8513 1.3379 0.0000 S 0 0 -1.1605 -1.6642 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 20 24 1 0 15 25 2 0 12 25 1 0 M END > 16362522 > 1 $$$$ SciTegic03261213302D 27 30 0 0 1 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0829 -2.4785 0.0000 C 0 0 -1.8256 -2.8216 0.0000 N 0 0 -2.3788 -2.2097 0.0000 O 0 0 -1.9679 -1.4943 0.0000 C 0 0 -1.1605 -1.6642 0.0000 N 0 0 -2.3030 -0.7415 0.0000 C 0 0 -2.9594 -0.6727 0.0000 C 0 0 -1.8183 -0.0734 0.0000 N 0 0 -2.1540 0.6807 0.0000 C 0 0 -2.8104 0.7494 0.0000 O 0 0 -1.6692 1.3488 0.0000 C 0 0 -1.9302 2.1240 0.0000 O 0 0 -1.2620 2.6080 0.0000 C 0 0 -0.5953 2.1221 0.0000 C 0 0 -0.8512 1.3379 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 13 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 23 27 2 0 M END > 16362528 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0829 -2.4785 0.0000 C 0 0 -1.8256 -2.8216 0.0000 N 0 0 -2.3788 -2.2096 0.0000 O 0 0 -1.9679 -1.4943 0.0000 C 0 0 -2.3030 -0.7415 0.0000 C 0 0 -1.8183 -0.0734 0.0000 N 0 0 -2.1540 0.6807 0.0000 C 0 0 -2.8104 0.7494 0.0000 O 0 0 -1.6692 1.3488 0.0000 C 0 0 -1.9302 2.1241 0.0000 C 0 0 -1.2621 2.6081 0.0000 C 0 0 -0.5953 2.1222 0.0000 C 0 0 -0.8513 1.3379 0.0000 S 0 0 -1.1605 -1.6642 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 21 25 1 0 16 26 2 0 13 26 1 0 M END > 16362540 > 1 $$$$ SciTegic03261213302D 28 32 0 0 0 0 999 V2000 -4.7401 -4.0015 0.0000 O 0 0 -4.3514 -3.4682 0.0000 C 0 0 -3.5306 -3.5559 0.0000 N 0 0 -3.1958 -4.3104 0.0000 C 0 0 -2.3763 -4.3980 0.0000 C 0 0 -1.9637 -5.1124 0.0000 O 0 0 -1.1567 -4.9406 0.0000 N 0 0 -1.0811 -4.1261 0.0000 C 0 0 -1.8246 -3.7847 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3685 -2.8909 0.0000 C 0 0 0.3525 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0676 -3.7096 0.0000 C 0 0 0.3566 -4.1326 0.0000 C 0 0 1.8504 -3.9584 0.0000 N 0 0 2.3301 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1045 -1.8504 0.0000 C 0 0 1.6725 -1.1589 0.0000 C 0 0 2.2105 -0.5337 0.0000 C 0 0 2.9716 -0.8521 0.0000 C 0 0 2.9038 -1.6744 0.0000 C 0 0 -4.6863 -2.7137 0.0000 C 0 0 -5.4879 -2.5506 0.0000 O 0 0 -5.5714 -1.7298 0.0000 C 0 0 -4.8167 -1.3966 0.0000 C 0 0 -4.2666 -2.0115 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 5 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 13 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 19 23 1 0 2 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 24 28 2 0 M END > 16362546 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 -4.7402 -4.0015 0.0000 C 0 0 -4.3515 -3.4682 0.0000 C 0 0 -4.6192 -2.8648 0.0000 O 0 0 -3.5307 -3.5559 0.0000 N 0 0 -3.1959 -4.3104 0.0000 C 0 0 -2.3764 -4.3980 0.0000 C 0 0 -1.9637 -5.1124 0.0000 O 0 0 -1.1568 -4.9406 0.0000 N 0 0 -1.0811 -4.1261 0.0000 C 0 0 -1.8246 -3.7847 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3685 -2.8909 0.0000 C 0 0 0.3525 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0676 -3.7096 0.0000 C 0 0 0.3566 -4.1326 0.0000 C 0 0 1.8504 -3.9584 0.0000 N 0 0 2.3301 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1045 -1.8504 0.0000 C 0 0 1.6725 -1.1589 0.0000 C 0 0 2.2105 -0.5336 0.0000 C 0 0 2.9716 -0.8521 0.0000 C 0 0 2.9038 -1.6744 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 6 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 14 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 20 24 1 0 M END > 16362552 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 4.6089 -3.2169 0.0000 C 0 0 4.8184 -3.8427 0.0000 O 0 0 4.2718 -4.4613 0.0000 C 0 0 4.5325 -5.2439 0.0000 C 0 0 3.9849 -5.8610 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4832 0.0000 C 0 0 -1.0910 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5156 -2.4962 0.0000 C 0 0 -3.2260 -2.9158 0.0000 C 0 0 -3.2177 -3.7407 0.0000 C 0 0 -2.4992 -4.1461 0.0000 C 0 0 -1.7889 -3.7265 0.0000 C 0 0 -3.9276 -4.1619 0.0000 C 0 0 -3.9200 -4.8218 0.0000 O 0 0 -4.5029 -3.8387 0.0000 N 0 0 3.4636 -4.2956 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 14 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 20 25 1 0 23 26 1 0 26 27 2 0 26 28 1 0 7 29 2 0 3 29 1 0 M END > 16423817 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 4.6089 -3.2169 0.0000 C 0 0 4.8184 -3.8427 0.0000 O 0 0 4.2718 -4.4613 0.0000 C 0 0 4.5325 -5.2439 0.0000 C 0 0 3.9849 -5.8610 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4832 0.0000 C 0 0 -1.0910 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5154 -2.4949 0.0000 C 0 0 -3.2564 -2.8414 0.0000 N 0 0 -3.8124 -2.2320 0.0000 C 0 0 -3.4047 -1.5148 0.0000 C 0 0 -2.5966 -1.6810 0.0000 S 0 0 3.4636 -4.2956 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 14 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 21 25 1 0 7 26 2 0 3 26 1 0 M END > 16423819 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 4.6090 -3.2169 0.0000 C 0 0 4.8185 -3.8427 0.0000 O 0 0 4.2718 -4.4613 0.0000 C 0 0 4.5326 -5.2439 0.0000 C 0 0 3.9850 -5.8611 0.0000 C 0 0 3.1768 -5.6954 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2565 -2.8414 0.0000 C 0 0 -3.8125 -2.2320 0.0000 C 0 0 -4.4685 -2.3052 0.0000 C 0 0 -3.4048 -1.5148 0.0000 O 0 0 -2.5967 -1.6810 0.0000 N 0 0 3.4637 -4.2956 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 14 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 21 26 2 0 7 27 2 0 3 27 1 0 M END > 16423821 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -1.6559 -7.7557 0.0000 N 0 0 -1.0847 -7.4252 0.0000 C 0 0 -0.5130 -7.7548 0.0000 O 0 0 -1.0858 -6.5997 0.0000 C 0 0 -1.7999 -6.1867 0.0000 C 0 0 -1.7992 -5.3617 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1045 -1.8520 0.0000 C 0 0 2.9124 -1.6828 0.0000 C 0 0 3.1714 -0.8996 0.0000 C 0 0 3.9792 -0.7321 0.0000 C 0 0 4.5281 -1.3479 0.0000 C 0 0 5.1744 -1.2140 0.0000 F 0 0 4.2692 -2.1312 0.0000 C 0 0 3.4614 -2.2987 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 4 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 15 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 22 28 1 0 M END > 16423825 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 -1.8021 -6.0208 0.0000 C 0 0 -1.8002 -5.3608 0.0000 C 0 0 -2.3709 -5.0294 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.0820 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1046 -1.8520 0.0000 C 0 0 2.9124 -1.6828 0.0000 C 0 0 3.1713 -0.8996 0.0000 C 0 0 3.9792 -0.7321 0.0000 C 0 0 4.5281 -1.3479 0.0000 C 0 0 5.1743 -1.2140 0.0000 F 0 0 4.2691 -2.1312 0.0000 C 0 0 3.4614 -2.2987 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 10 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 17 23 1 0 M END > 16423827 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 5.1790 -5.3765 0.0000 C 0 0 4.5325 -5.2439 0.0000 C 0 0 3.9849 -5.8610 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4832 0.0000 C 0 0 -1.0910 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5156 -2.4962 0.0000 C 0 0 -3.2260 -2.9158 0.0000 C 0 0 -3.2177 -3.7407 0.0000 C 0 0 -2.4992 -4.1461 0.0000 C 0 0 -1.7889 -3.7265 0.0000 C 0 0 -3.9276 -4.1619 0.0000 C 0 0 -3.9200 -4.8218 0.0000 O 0 0 -4.5029 -3.8387 0.0000 N 0 0 3.4636 -4.2956 0.0000 C 0 0 4.2718 -4.4613 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 12 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 18 23 1 0 21 24 1 0 24 25 2 0 24 26 1 0 5 27 1 0 27 28 2 0 2 28 1 0 M END > 16423831 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 5.1790 -5.3765 0.0000 C 0 0 4.5325 -5.2439 0.0000 C 0 0 3.9849 -5.8610 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4832 0.0000 C 0 0 -1.0910 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5154 -2.4949 0.0000 C 0 0 -3.2564 -2.8414 0.0000 N 0 0 -3.8124 -2.2320 0.0000 C 0 0 -3.4047 -1.5148 0.0000 C 0 0 -2.5966 -1.6810 0.0000 S 0 0 3.4636 -4.2956 0.0000 C 0 0 4.2718 -4.4613 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 12 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 5 24 1 0 24 25 2 0 2 25 1 0 M END > 16423833 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -1.6559 -7.7557 0.0000 N 0 0 -1.0847 -7.4252 0.0000 C 0 0 -0.5130 -7.7548 0.0000 O 0 0 -1.0858 -6.5997 0.0000 C 0 0 -1.7999 -6.1867 0.0000 C 0 0 -1.7992 -5.3617 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1045 -1.8520 0.0000 C 0 0 2.9124 -1.6828 0.0000 C 0 0 3.1714 -0.8996 0.0000 C 0 0 3.9792 -0.7321 0.0000 C 0 0 4.5281 -1.3479 0.0000 C 0 0 4.2692 -2.1312 0.0000 C 0 0 3.4614 -2.2987 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 4 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 15 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 M END > 16423837 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 -1.6528 -3.7929 0.0000 O 0 0 -1.0820 -4.1243 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8795 -6.1749 0.0000 N 0 0 -2.6872 -6.3430 0.0000 C 0 0 -3.0966 -5.6267 0.0000 C 0 0 -2.5420 -5.0161 0.0000 S 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1046 -1.8520 0.0000 C 0 0 2.9124 -1.6828 0.0000 C 0 0 3.1713 -0.8996 0.0000 C 0 0 3.9792 -0.7321 0.0000 C 0 0 4.5281 -1.3479 0.0000 C 0 0 4.2691 -2.1312 0.0000 C 0 0 3.4614 -2.2987 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 4 8 1 0 2 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 12 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 16423839 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 -3.7527 -5.5550 0.0000 C 0 0 -3.0968 -5.6268 0.0000 C 0 0 -2.6873 -6.3430 0.0000 O 0 0 -1.8796 -6.1750 0.0000 N 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1045 -1.8519 0.0000 C 0 0 2.9124 -1.6827 0.0000 C 0 0 3.1714 -0.8995 0.0000 C 0 0 3.9793 -0.7320 0.0000 C 0 0 4.5282 -1.3479 0.0000 C 0 0 4.2692 -2.1312 0.0000 C 0 0 3.4614 -2.2987 0.0000 C 0 0 -2.5421 -5.0161 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 12 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 5 25 1 0 2 25 2 0 M END > 16423841 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -1.1079 -0.0046 0.0000 N 0 3 -1.1150 0.6554 0.0000 O 0 0 -0.5327 -0.3282 0.0000 O 0 5 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 F 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 6 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 23 29 1 0 M CHG 2 20 1 22 -1 M END > 16618306 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -2.5424 0.6405 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -1.1062 -0.0075 0.0000 O 0 0 -0.5321 -0.3329 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 19 25 1 0 25 26 1 0 26 27 1 0 15 28 2 0 28 29 1 0 11 29 1 0 29 30 2 0 9 30 1 0 M END > 16618310 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -2.5424 0.6405 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -1.1062 -0.0075 0.0000 O 0 0 -0.5321 -0.3329 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 19 25 1 0 25 26 1 0 26 27 1 0 15 28 2 0 28 29 1 0 12 29 1 0 29 30 2 0 10 30 1 0 M END > 16618312 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 1.6663 -5.2379 0.0000 O 0 0 2.1062 -4.7458 0.0000 S 0 0 2.3122 -5.3728 0.0000 O 0 0 2.9141 -4.9149 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 4.2716 -4.4691 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 5.3370 -5.4219 0.0000 C 0 0 5.5958 -6.2053 0.0000 C 0 0 6.4035 -6.3731 0.0000 C 0 0 6.9527 -5.7573 0.0000 C 0 0 6.6939 -4.9739 0.0000 C 0 0 5.8862 -4.8063 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 2 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 2 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 16618549 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 2.7540 -4.8790 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0855 -2.4832 0.0000 C 0 0 -1.0909 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -1.7915 -3.5615 0.0000 C 0 0 -2.5154 -2.4949 0.0000 C 0 0 -3.2269 -2.9134 0.0000 C 0 0 -3.2214 -3.5734 0.0000 O 0 0 -3.9453 -2.5068 0.0000 N 0 0 -4.6568 -2.9253 0.0000 C 0 0 -5.3754 -2.5200 0.0000 C 0 0 -6.0856 -2.9396 0.0000 C 0 0 -6.0774 -3.7645 0.0000 C 0 0 -6.7872 -4.1858 0.0000 O 0 0 -6.7796 -4.8458 0.0000 C 0 0 -5.3588 -4.1698 0.0000 C 0 0 -4.6485 -3.7503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 23 26 1 0 26 27 2 0 20 27 1 0 M END > 16668698 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2271 -2.9134 0.0000 C 0 0 -3.2217 -3.5734 0.0000 O 0 0 -3.9455 -2.5068 0.0000 N 0 0 -4.6570 -2.9253 0.0000 C 0 0 -5.3756 -2.5200 0.0000 C 0 0 -6.0859 -2.9396 0.0000 C 0 0 -6.0777 -3.7645 0.0000 C 0 0 -6.6459 -4.1002 0.0000 C 0 0 -5.3591 -4.1698 0.0000 C 0 0 -4.6488 -3.7503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 M END > 16705279 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 2.7540 -4.8790 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0855 -2.4832 0.0000 C 0 0 -1.0909 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -1.7915 -3.5615 0.0000 C 0 0 -2.5154 -2.4949 0.0000 C 0 0 -3.2269 -2.9134 0.0000 C 0 0 -3.2214 -3.5734 0.0000 O 0 0 -3.9453 -2.5068 0.0000 N 0 0 -4.6568 -2.9253 0.0000 C 0 0 -4.6485 -3.7503 0.0000 C 0 0 -5.3588 -4.1698 0.0000 C 0 0 -6.0774 -3.7645 0.0000 C 0 0 -6.0856 -2.9396 0.0000 C 0 0 -5.3754 -2.5200 0.0000 C 0 0 -5.3819 -1.8601 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 25 26 1 0 M END > 16716218 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2271 -2.9134 0.0000 C 0 0 -3.2217 -3.5734 0.0000 O 0 0 -3.9455 -2.5068 0.0000 N 0 0 -4.6570 -2.9253 0.0000 C 0 0 -4.6488 -3.7503 0.0000 C 0 0 -5.3591 -4.1698 0.0000 C 0 0 -6.0777 -3.7645 0.0000 C 0 0 -6.0859 -2.9396 0.0000 C 0 0 -6.6607 -2.6153 0.0000 C 0 0 -5.3756 -2.5200 0.0000 C 0 0 -5.3823 -1.8600 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 20 26 1 0 26 27 1 0 M END > 16742907 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 2.7540 -4.8790 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0855 -2.4832 0.0000 C 0 0 -1.0909 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -1.7915 -3.5615 0.0000 C 0 0 -2.5154 -2.4949 0.0000 C 0 0 -3.2269 -2.9134 0.0000 C 0 0 -3.2214 -3.5734 0.0000 O 0 0 -3.9453 -2.5068 0.0000 N 0 0 -4.6568 -2.9253 0.0000 C 0 0 -5.3754 -2.5200 0.0000 C 0 0 -6.0856 -2.9396 0.0000 C 0 0 -6.0774 -3.7645 0.0000 C 0 0 -5.3588 -4.1698 0.0000 C 0 0 -5.3522 -4.8298 0.0000 F 0 0 -4.6485 -3.7503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 20 26 1 0 M END > 16786471 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -3.9505 -7.2509 0.0000 C 0 0 -3.9486 -6.5909 0.0000 O 0 0 -3.2328 -6.1797 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.0916 -6.6031 0.0000 O 0 0 -1.0954 -7.2631 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 12 16 1 0 16 17 1 0 17 18 2 0 10 18 1 0 18 19 1 0 14 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 6 26 1 0 26 27 1 0 27 28 1 0 26 29 2 0 3 29 1 0 M END > 17004168 > 1 $$$$ SciTegic03261213302D 19 21 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 0.3529 -1.8080 0.0000 Br 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 N 0 0 3.1554 -3.3093 0.0000 C 0 0 3.6214 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7984 -3.4420 0.0000 C 0 0 5.4562 -3.4943 0.0000 F 0 0 4.3305 -4.1215 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 2 11 1 0 11 12 1 0 6 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 13 19 1 0 M END > 17027432 > 1 $$$$ SciTegic03261213302D 31 35 0 0 1 0 999 V2000 3.1655 -9.9307 0.0000 O 0 5 3.6097 -9.4427 0.0000 N 0 3 4.2544 -9.5836 0.0000 O 0 0 3.3586 -8.6564 0.0000 C 0 0 2.5529 -8.4791 0.0000 C 0 0 2.3036 -7.6926 0.0000 C 0 0 2.8600 -7.0836 0.0000 C 0 0 3.6657 -7.2608 0.0000 C 0 0 3.9150 -8.0472 0.0000 C 0 0 2.6105 -6.2967 0.0000 S 0 0 1.9660 -6.1550 0.0000 O 0 0 2.1655 -6.7840 0.0000 O 0 0 3.1668 -5.6868 0.0000 N 0 0 3.9836 -5.8640 0.0000 C 0 0 4.5304 -5.2434 0.0000 C 0 0 5.3518 -5.2399 0.0000 C 0 0 5.6079 -4.4712 0.0000 C 0 0 4.9424 -3.9812 0.0000 C 0 0 4.2761 -4.4615 0.0000 N 0 0 3.4689 -4.2812 0.0000 C 0 0 2.9125 -4.9049 0.0000 C 0 0 2.1043 -4.7373 0.0000 C 0 0 1.8449 -3.9537 0.0000 N 0 0 2.3304 -3.2939 0.0000 N 0 0 1.8497 -2.6416 0.0000 N 0 0 1.0674 -2.8915 0.0000 C 0 0 0.3558 -2.4695 0.0000 C 0 0 -0.3666 -2.8900 0.0000 C 0 0 -0.3673 -3.7122 0.0000 C 0 0 0.3541 -4.1342 0.0000 C 0 0 1.0665 -3.7136 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 15 19 1 0 19 20 1 0 20 21 1 0 13 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 23 31 1 0 26 31 1 0 M CHG 2 1 -1 2 1 M END > 17090748 > 1 $$$$ SciTegic03261213302D 30 34 0 0 0 0 999 V2000 -0.9380 -4.0434 0.0000 C 0 0 -0.3664 -3.7134 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3053 0.0000 N 0 0 1.8470 -2.6347 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3524 -2.4681 0.0000 C 0 0 -0.3681 -2.8904 0.0000 C 0 0 -1.0855 -2.4818 0.0000 N 0 0 -1.0907 -1.6564 0.0000 C 0 0 -0.5212 -1.3230 0.0000 O 0 0 -1.8079 -1.2478 0.0000 C 0 0 -1.8145 -0.4244 0.0000 C 0 0 -2.5409 -0.0184 0.0000 C 0 0 -3.2506 -0.4359 0.0000 C 0 0 -3.9668 -0.0298 0.0000 O 0 0 -4.6766 -0.4473 0.0000 C 0 0 -4.6701 -1.2706 0.0000 C 0 0 -3.9537 -1.6767 0.0000 O 0 0 -3.2440 -1.2592 0.0000 C 0 0 -2.5277 -1.6653 0.0000 C 0 0 3.1554 -3.3091 0.0000 C 0 0 3.6212 -2.6314 0.0000 C 0 0 4.4436 -2.6967 0.0000 C 0 0 4.7983 -3.4416 0.0000 C 0 0 5.4563 -3.4939 0.0000 F 0 0 4.3306 -4.1213 0.0000 C 0 0 3.5082 -4.0560 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 17 22 1 0 22 23 2 0 14 23 1 0 6 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 24 30 1 0 M END > 17150845 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -4.5265 -0.3576 0.0000 C 0 0 -3.9575 -0.0230 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 4.6287 -4.6785 0.0000 Cl 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 2 0 17 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 21 27 1 0 M END > 17414737 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -4.5265 -0.3576 0.0000 C 0 0 -3.9575 -0.0230 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 Cl 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 2 0 17 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 21 27 1 0 M END > 17415237 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.8078 -1.5987 0.0000 F 0 0 -2.5210 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 19 25 1 0 15 26 2 0 26 27 1 0 12 27 1 0 27 28 2 0 10 28 1 0 M END > 17419176 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -0.5241 -0.3313 0.0000 C 0 0 -1.0973 -0.0043 0.0000 O 0 0 -1.8103 -0.4202 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -2.5318 0.6476 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -2.5167 -1.6623 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 F 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 3 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 22 28 1 0 M END > 17419180 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -0.5175 -6.2719 0.0000 C 0 0 -1.0899 -6.6002 0.0000 O 0 0 -1.8039 -6.1859 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -2.5229 -7.2553 0.0000 C 0 0 -3.2328 -6.1797 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 3 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 20 21 2 0 13 21 1 0 21 22 1 0 17 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 M END > 17419182 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -1.2496 -0.0900 0.0000 F 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 F 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 19 20 1 0 6 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 21 27 1 0 M END > 17419186 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 3.4800 -3.8848 0.0000 C 0 0 3.1540 -3.3109 0.0000 C 0 0 3.5721 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 4.3975 -2.6049 0.0000 N 0 0 4.8156 -1.8931 0.0000 C 0 0 5.6406 -1.8976 0.0000 C 0 0 6.0569 -1.1854 0.0000 C 0 0 5.6483 -0.4687 0.0000 C 0 0 4.8233 -0.4642 0.0000 C 0 0 4.4965 0.1092 0.0000 C 0 0 4.4070 -1.1763 0.0000 C 0 0 6.0649 0.2438 0.0000 N 0 0 6.8796 0.3166 0.0000 C 0 0 7.0542 1.1228 0.0000 N 0 0 6.3415 1.5380 0.0000 N 0 0 5.7262 0.9884 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 6 12 1 0 9 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 13 17 1 0 2 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 2 0 18 26 1 0 M END > 17439634 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 8.9602 -5.4176 0.0000 Cl 0 0 8.3137 -5.2851 0.0000 C 0 0 8.0530 -4.5024 0.0000 C 0 0 7.2448 -4.3368 0.0000 C 0 0 6.6972 -4.9538 0.0000 C 0 0 6.9581 -5.7366 0.0000 C 0 0 7.7661 -5.9022 0.0000 C 0 0 5.8884 -4.7898 0.0000 C 0 0 5.6787 -4.1640 0.0000 O 0 0 5.3413 -5.4080 0.0000 N 0 0 4.5325 -5.2439 0.0000 C 0 0 3.9849 -5.8610 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.4636 -4.2956 0.0000 C 0 0 4.2718 -4.4613 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 14 25 1 0 25 26 2 0 11 26 1 0 M END > 17439716 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 4.4229 -5.3707 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.7615 -1.1882 0.0000 C 0 0 -1.5122 -0.4018 0.0000 C 0 0 -0.6872 -0.3959 0.0000 C 0 0 -0.4267 -1.1786 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 2 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 19 23 1 0 23 24 2 0 23 25 2 0 23 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 26 30 1 0 M END > 17460921 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 4.0435 -8.5991 0.0000 C 0 0 4.2451 -7.9707 0.0000 C 0 0 5.0287 -7.7127 0.0000 O 0 0 5.0255 -6.8877 0.0000 N 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9841 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2488 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1026 -0.0063 0.0000 C 0 0 -0.3851 -0.4135 0.0000 C 0 0 -0.3792 -1.2385 0.0000 C 0 0 3.7576 -7.3051 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 16 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 23 28 1 0 5 29 1 0 2 29 2 0 M END > 17460929 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 -1.6586 -5.2747 0.0000 C 0 0 -1.0859 -4.9474 0.0000 N 0 0 -0.5162 -5.2799 0.0000 C 0 0 -1.0819 -4.1224 0.0000 S 0 0 -1.6547 -4.4495 0.0000 O 0 0 -1.6516 -3.7899 0.0000 O 0 0 -0.3657 -3.7129 0.0000 C 0 0 -0.3677 -2.8911 0.0000 C 0 0 0.3529 -2.4685 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3570 -4.1321 0.0000 C 0 0 1.8498 -3.9581 0.0000 N 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8466 -2.6351 0.0000 N 0 0 2.1039 -1.8527 0.0000 C 0 0 2.9114 -1.6836 0.0000 C 0 0 3.1692 -0.8999 0.0000 C 0 0 2.7295 -0.4083 0.0000 O 0 0 3.9767 -0.7308 0.0000 N 0 0 4.2344 0.0528 0.0000 C 0 0 5.0153 0.2950 0.0000 N 0 0 5.0166 1.1196 0.0000 C 0 0 4.2328 1.3756 0.0000 C 0 0 3.7471 0.7093 0.0000 S 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 10 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 21 25 1 0 M END > 17460931 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 -1.6600 -5.2758 0.0000 C 0 0 -1.0870 -4.9483 0.0000 N 0 0 -0.5170 -5.2810 0.0000 C 0 0 -1.0830 -4.1229 0.0000 S 0 0 -1.6561 -4.4501 0.0000 O 0 0 -1.6530 -3.7902 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1045 -1.8519 0.0000 C 0 0 2.9124 -1.6827 0.0000 C 0 0 3.1704 -0.8987 0.0000 C 0 0 2.7304 -0.4068 0.0000 O 0 0 3.9783 -0.7295 0.0000 N 0 0 4.2362 0.0546 0.0000 C 0 0 5.0175 0.2969 0.0000 C 0 0 5.0188 1.1219 0.0000 C 0 0 5.5534 1.5091 0.0000 C 0 0 4.2346 1.3780 0.0000 O 0 0 3.7486 0.7114 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 10 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 21 26 2 0 M END > 17460933 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 -3.0822 -3.7849 0.0000 C 0 0 -2.5120 -4.1169 0.0000 C 0 0 -1.7956 -3.7074 0.0000 N 0 0 -1.7940 -2.8822 0.0000 C 0 0 -2.3645 -2.5508 0.0000 C 0 0 -1.0824 -4.1226 0.0000 S 0 0 -1.6551 -4.4503 0.0000 O 0 0 -1.0850 -4.7825 0.0000 O 0 0 -0.3661 -3.7130 0.0000 C 0 0 -0.3681 -2.8910 0.0000 C 0 0 0.3527 -2.4683 0.0000 C 0 0 1.0655 -2.8875 0.0000 C 0 0 1.0675 -3.7095 0.0000 C 0 0 0.3568 -4.1323 0.0000 C 0 0 1.8501 -3.9582 0.0000 N 0 0 2.3297 -3.3054 0.0000 N 0 0 1.8468 -2.6350 0.0000 N 0 0 2.1043 -1.8523 0.0000 C 0 0 2.9119 -1.6832 0.0000 C 0 0 3.1698 -0.8993 0.0000 C 0 0 2.7300 -0.4075 0.0000 O 0 0 3.9776 -0.7301 0.0000 N 0 0 4.2355 0.0537 0.0000 C 0 0 5.0165 0.2960 0.0000 N 0 0 5.0177 1.1208 0.0000 C 0 0 4.2338 1.3768 0.0000 C 0 0 3.7479 0.7104 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 12 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 23 27 1 0 M END > 17460937 > 1 $$$$ SciTegic03261213302D 28 30 0 0 0 0 999 V2000 -3.0832 -3.7850 0.0000 C 0 0 -2.5129 -4.1171 0.0000 C 0 0 -1.7963 -3.7075 0.0000 N 0 0 -1.7947 -2.8821 0.0000 C 0 0 -2.3654 -2.5506 0.0000 C 0 0 -1.0830 -4.1229 0.0000 S 0 0 -1.6558 -4.4506 0.0000 O 0 0 -1.0855 -4.7828 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1045 -1.8519 0.0000 C 0 0 2.9124 -1.6827 0.0000 C 0 0 3.1704 -0.8987 0.0000 C 0 0 2.7304 -0.4068 0.0000 O 0 0 3.9783 -0.7295 0.0000 N 0 0 4.2362 0.0546 0.0000 C 0 0 5.0175 0.2969 0.0000 C 0 0 5.0188 1.1219 0.0000 C 0 0 5.5534 1.5091 0.0000 C 0 0 4.2346 1.3780 0.0000 O 0 0 3.7486 0.7114 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 12 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 1 0 23 28 2 0 M END > 17460939 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 -1.6587 -11.2180 0.0000 C 0 0 -1.0879 -11.5495 0.0000 C 0 0 -1.0898 -12.2094 0.0000 O 0 0 -0.3721 -11.1383 0.0000 N 0 0 -0.3698 -10.3129 0.0000 C 0 0 0.3449 -9.9009 0.0000 C 0 0 0.3456 -9.0760 0.0000 C 0 0 -0.3686 -8.6629 0.0000 C 0 0 -0.3696 -7.8375 0.0000 N 0 0 -1.0847 -7.4252 0.0000 C 0 0 -1.6560 -7.7557 0.0000 O 0 0 -1.0858 -6.5998 0.0000 C 0 0 -1.7999 -6.1867 0.0000 C 0 0 -1.7992 -5.3617 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -1.0833 -9.0749 0.0000 C 0 0 -1.0839 -9.8998 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 24 26 1 0 26 27 2 0 27 28 1 0 23 28 1 0 28 29 1 0 8 30 1 0 30 31 2 0 5 31 1 0 M END > 17461041 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 -1.6600 -5.2757 0.0000 C 0 0 -1.0870 -4.9483 0.0000 N 0 0 -0.5170 -5.2809 0.0000 C 0 0 -1.0830 -4.1228 0.0000 S 0 0 -1.6561 -4.4501 0.0000 O 0 0 -1.6529 -3.7902 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1045 -1.8520 0.0000 C 0 0 2.9124 -1.6828 0.0000 C 0 0 3.1704 -0.8987 0.0000 C 0 0 2.7304 -0.4068 0.0000 O 0 0 3.9783 -0.7295 0.0000 N 0 0 4.2362 0.0545 0.0000 C 0 0 5.0434 0.2248 0.0000 C 0 0 5.2996 1.0091 0.0000 C 0 0 4.7486 1.6230 0.0000 C 0 0 3.9413 1.4528 0.0000 C 0 0 3.6851 0.6686 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 10 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 21 26 1 0 M END > 17473920 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 2.7369 -6.1891 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 3.8220 -5.8301 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.7615 -1.1882 0.0000 C 0 0 -1.5122 -0.4018 0.0000 C 0 0 -0.6872 -0.3959 0.0000 C 0 0 -0.4267 -1.1786 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 11 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 18 22 1 0 M END > 17473990 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 5.2597 -7.4411 0.0000 C 0 0 5.0521 -6.8147 0.0000 C 0 0 5.4910 -6.3218 0.0000 C 0 0 5.6985 -6.9482 0.0000 C 0 0 4.2439 -6.6472 0.0000 O 0 0 3.9841 -5.8637 0.0000 C 0 0 4.4230 -5.3707 0.0000 O 0 0 3.1758 -5.6963 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0805 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.7616 -1.1881 0.0000 C 0 0 -1.5122 -0.4017 0.0000 C 0 0 -0.6873 -0.3958 0.0000 C 0 0 -0.4267 -1.1785 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 16 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 23 27 1 0 M END > 17474128 > 1 $$$$ SciTegic03261213302D 26 27 0 0 0 0 999 V2000 -3.0966 -3.7867 0.0000 C 0 0 -2.5244 -4.1198 0.0000 C 0 0 -2.5270 -4.7821 0.0000 C 0 0 -1.8054 -3.7089 0.0000 N 0 0 -1.0896 -4.1256 0.0000 S 0 0 -1.6643 -4.4545 0.0000 O 0 0 -1.0922 -4.7878 0.0000 O 0 0 -0.3706 -3.7145 0.0000 C 0 0 -0.3727 -2.8895 0.0000 C 0 0 0.3507 -2.4653 0.0000 C 0 0 1.0661 -2.8860 0.0000 C 0 0 1.0681 -3.7110 0.0000 C 0 0 0.3548 -4.1353 0.0000 C 0 0 1.8535 -3.9606 0.0000 N 0 0 2.3349 -3.3054 0.0000 N 0 0 1.8502 -2.6326 0.0000 N 0 0 2.1086 -1.8471 0.0000 C 0 0 2.9192 -1.6773 0.0000 C 0 0 3.1780 -0.8906 0.0000 N 0 0 3.9887 -0.7209 0.0000 C 0 0 4.4301 -1.2145 0.0000 O 0 0 4.2475 0.0658 0.0000 O 0 0 5.0580 0.2356 0.0000 C 0 0 5.2650 0.8647 0.0000 C 0 0 5.7063 0.3710 0.0000 C 0 0 5.4996 -0.2579 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 11 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > 17474134 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 3.3538 -4.4193 0.0000 O 0 0 2.9152 -4.9120 0.0000 C 0 0 2.1073 -4.7447 0.0000 C 0 0 1.8481 -3.9629 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8902 0.0000 C 0 0 0.3551 -2.4691 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7118 0.0000 C 0 0 0.3547 -4.1329 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1747 -5.6952 0.0000 N 0 0 3.9826 -5.8625 0.0000 N 0 0 4.2422 -6.6456 0.0000 C 0 0 3.6941 -7.2623 0.0000 C 0 0 3.8771 -8.0592 0.0000 C 0 0 3.1649 -8.4747 0.0000 C 0 0 2.5496 -7.9256 0.0000 C 0 0 2.8817 -7.1708 0.0000 S 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 16 20 1 0 M END > 18198889 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 -1.0742 -4.7907 0.0000 C 0 0 -1.0737 -4.1308 0.0000 N 0 0 -1.7890 -3.7173 0.0000 C 0 0 -2.3605 -4.0476 0.0000 O 0 0 -1.7900 -2.8888 0.0000 C 0 0 -2.3622 -2.5599 0.0000 O 0 0 -1.0756 -2.4737 0.0000 N 0 0 -1.0776 -1.8137 0.0000 C 0 0 -0.3535 -2.8872 0.0000 C 0 0 0.3476 -2.4721 0.0000 C 0 0 1.0630 -2.8856 0.0000 C 0 0 1.0639 -3.7141 0.0000 C 0 0 0.3495 -4.1292 0.0000 C 0 0 -0.3525 -3.7157 0.0000 C 0 0 1.8460 -3.9671 0.0000 N 0 0 2.3263 -3.2984 0.0000 N 0 0 1.8445 -2.6308 0.0000 N 0 0 2.1013 -1.8478 0.0000 C 0 0 2.9091 -1.6779 0.0000 C 0 0 3.1673 -0.8944 0.0000 C 0 0 3.9750 -0.7263 0.0000 C 0 0 4.5244 -1.3416 0.0000 C 0 0 4.2662 -2.1252 0.0000 C 0 0 3.4585 -2.2933 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 2 14 1 0 9 14 1 0 12 15 1 0 15 16 2 0 16 17 1 0 11 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 19197564 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 6.9676 -6.3901 0.0000 C 0 0 6.3666 -6.6629 0.0000 N 0 0 5.6492 -6.2556 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.3812 -7.5633 0.0000 C 0 0 6.2011 -7.4711 0.0000 N 0 0 4.9695 -8.2786 0.0000 C 0 0 5.4412 -8.9568 0.0000 C 0 0 5.0877 -9.7022 0.0000 C 0 0 4.2654 -9.7688 0.0000 C 0 0 3.7966 -9.0900 0.0000 C 0 0 4.1501 -8.3446 0.0000 C 0 0 3.7752 -7.8014 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 4 19 1 0 19 20 2 0 2 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 26 27 1 0 M END > 20394037 > 1 $$$$ SciTegic03261213302D 27 29 0 0 1 0 999 V2000 5.6494 -10.4364 0.0000 C 0 0 6.0878 -9.9437 0.0000 N 0 0 6.7339 -10.0772 0.0000 C 0 0 5.8289 -9.1603 0.0000 C 0 0 6.3772 -8.5440 0.0000 C 0 0 6.1183 -7.7607 0.0000 N 0 0 5.3105 -7.5951 0.0000 C 0 0 5.0499 -6.8128 0.0000 C 0 0 5.5973 -6.1961 0.0000 C 0 0 6.4050 -6.3616 0.0000 C 0 0 6.6655 -7.1439 0.0000 C 0 0 7.3117 -7.2764 0.0000 O 0 0 4.2421 -6.6455 0.0000 C 0 0 3.8033 -7.1381 0.0000 O 0 0 3.9825 -5.8623 0.0000 N 0 0 3.1747 -5.6950 0.0000 C 0 0 2.9151 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 6 11 1 0 11 12 2 0 8 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 M END > 20395397 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 3.8048 -7.1400 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 3.9839 -5.8635 0.0000 N 0 0 3.1757 -5.6961 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.0519 -6.8145 0.0000 C 0 0 5.3126 -7.5972 0.0000 C 0 0 6.1208 -7.7628 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 7.3148 -7.2783 0.0000 O 0 0 6.4077 -6.3631 0.0000 N 0 0 6.9543 -5.7445 0.0000 C 0 0 6.6923 -4.9617 0.0000 C 0 0 7.2390 -4.3433 0.0000 C 0 0 6.9784 -3.5605 0.0000 C 0 0 7.5259 -2.9434 0.0000 C 0 0 8.3341 -3.1090 0.0000 C 0 0 8.5947 -3.8918 0.0000 C 0 0 8.0471 -4.5088 0.0000 C 0 0 5.5996 -6.1974 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 21 30 1 0 16 30 1 0 M END > 20395603 > 1 $$$$ SciTegic03261213302D 31 34 0 0 1 0 999 V2000 3.2936 -4.7199 0.0000 C 0 0 3.9536 -4.7255 0.0000 C 0 0 4.3729 -4.0144 0.0000 O 0 0 5.1983 -4.0214 0.0000 C 0 0 5.5233 -4.5958 0.0000 O 0 0 5.6288 -3.3303 0.0000 C 0 0 6.4432 -3.3175 0.0000 C 0 0 6.8500 -4.0357 0.0000 C 0 0 7.6757 -4.0304 0.0000 C 0 0 8.0931 -4.7420 0.0000 C 0 0 7.6855 -5.4593 0.0000 C 0 0 8.0194 -6.0285 0.0000 F 0 0 6.8605 -5.4649 0.0000 C 0 0 6.4431 -4.7533 0.0000 C 0 0 6.0476 -2.6195 0.0000 C 0 0 5.6415 -1.9014 0.0000 C 0 0 4.8166 -1.8941 0.0000 C 0 0 4.3976 -2.6049 0.0000 N 0 0 4.8038 -3.3230 0.0000 C 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0252 0.0000 O 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 8 14 1 0 6 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 6 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 25 30 1 0 30 31 2 0 23 31 1 0 M END > 20396209 > 1 $$$$ SciTegic03261213302D 25 28 0 0 1 0 999 V2000 -1.6538 -2.8128 0.0000 O 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -1.8038 -1.2444 0.0000 C 0 0 -1.8063 -0.4195 0.0000 C 0 0 -1.0931 -0.0048 0.0000 O 0 0 -0.3774 -0.4151 0.0000 C 0 0 0.3371 -0.0017 0.0000 C 0 0 1.0525 -0.4133 0.0000 C 0 0 1.7669 0.0001 0.0000 C 0 0 2.4827 -0.4102 0.0000 C 0 0 3.1959 0.0045 0.0000 C 0 0 3.1934 0.8294 0.0000 C 0 0 2.4777 1.2397 0.0000 C 0 0 1.7645 0.8251 0.0000 C 0 0 -0.3749 -1.2401 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 7 16 1 0 3 16 1 0 2 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 20 24 1 0 24 25 2 0 17 25 1 0 M END > 20397069 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 7.9252 -9.1363 0.0000 Cl 0 0 8.1223 -8.5065 0.0000 C 0 0 8.9274 -8.3263 0.0000 C 0 0 9.1739 -7.5390 0.0000 C 0 0 8.6153 -6.9319 0.0000 C 0 0 7.8103 -7.1121 0.0000 C 0 0 7.5637 -7.8994 0.0000 C 0 0 6.7579 -8.0780 0.0000 C 0 0 6.2009 -7.4709 0.0000 N 0 0 5.3811 -7.5631 0.0000 C 0 0 5.0518 -6.8144 0.0000 C 0 0 5.6491 -6.2555 0.0000 N 0 0 6.3665 -6.6628 0.0000 N 0 0 4.2436 -6.6470 0.0000 C 0 0 3.8048 -7.1399 0.0000 O 0 0 3.9839 -5.8635 0.0000 N 0 0 3.1757 -5.6961 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 9 13 1 0 11 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 M END > 20397705 > 1 $$$$ SciTegic03261213302D 33 37 0 0 1 0 999 V2000 6.6906 -4.0396 0.0000 C 0 0 6.0309 -4.0368 0.0000 O 0 0 5.6209 -3.3209 0.0000 C 0 0 4.7959 -3.3174 0.0000 C 0 0 4.3859 -2.6014 0.0000 N 0 0 4.8027 -1.8893 0.0000 C 0 0 5.6277 -1.8937 0.0000 C 0 0 6.0377 -2.6093 0.0000 C 0 0 6.8623 -2.6119 0.0000 C 0 0 7.2769 -1.8991 0.0000 C 0 0 6.8679 -1.1863 0.0000 N 0 0 6.0423 -1.1810 0.0000 C 0 0 7.2284 -0.4443 0.0000 C 0 0 6.8475 0.2704 0.0000 C 0 0 7.4102 0.8681 0.0000 C 0 0 7.3367 1.6917 0.0000 C 0 0 8.0273 2.1618 0.0000 C 0 0 8.7690 1.8080 0.0000 C 0 0 8.8382 0.9754 0.0000 C 0 0 8.1519 0.5143 0.0000 C 0 0 8.0416 -0.2991 0.0000 C 0 0 3.5609 -2.5971 0.0000 C 0 0 3.2344 -2.0239 0.0000 O 0 0 3.1442 -3.3091 0.0000 C 0 0 2.3192 -3.3047 0.0000 N 0 0 1.8510 -3.9583 0.0000 N 0 0 1.0687 -3.7096 0.0000 C 0 0 0.3581 -4.1321 0.0000 C 0 0 -0.3645 -3.7129 0.0000 C 0 0 -0.3665 -2.8911 0.0000 C 0 0 0.3542 -2.4685 0.0000 C 0 0 1.0668 -2.8877 0.0000 C 0 0 1.8479 -2.6353 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 20 21 1 0 13 21 1 0 5 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 27 32 1 0 32 33 2 0 25 33 1 0 M END > 20407235 > 1 $$$$ SciTegic03261213302D 28 32 0 0 1 0 999 V2000 3.2462 -2.0253 0.0000 O 0 0 3.5720 -2.5992 0.0000 C 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3683 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 4.3974 -2.6049 0.0000 N 0 0 4.8163 -1.8941 0.0000 C 0 0 5.6412 -1.9015 0.0000 C 0 0 6.0473 -2.6195 0.0000 C 0 0 5.6285 -3.3303 0.0000 C 0 0 4.8036 -3.3230 0.0000 C 0 0 6.0333 -4.0495 0.0000 N 0 0 5.6133 -4.7601 0.0000 C 0 0 6.0200 -5.4754 0.0000 C 0 0 5.6002 -6.1981 0.0000 C 0 0 4.7733 -6.1836 0.0000 C 0 0 4.2169 -6.7877 0.0000 O 0 0 3.4667 -6.4413 0.0000 C 0 0 3.5633 -5.6368 0.0000 O 0 0 4.3672 -5.4686 0.0000 C 0 0 4.7782 -4.7508 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 1 0 11 12 2 0 4 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 23 27 1 0 27 28 2 0 20 28 1 0 M END > 20418753 > 1 $$$$ SciTegic03261213302D 28 31 0 0 1 0 999 V2000 6.0621 -3.8179 0.0000 Cl 0 0 6.6002 -4.2000 0.0000 C 0 0 7.3502 -3.8564 0.0000 C 0 0 8.0228 -4.3340 0.0000 C 0 0 7.9454 -5.1554 0.0000 C 0 0 7.1954 -5.4990 0.0000 C 0 0 7.1163 -6.3207 0.0000 C 0 0 6.3666 -6.6629 0.0000 C 0 0 6.2010 -7.4711 0.0000 N 0 0 5.3811 -7.5633 0.0000 O 0 0 5.0520 -6.8146 0.0000 C 0 0 5.6492 -6.2556 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 3.8048 -7.1400 0.0000 O 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 6.5227 -5.0213 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 8 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 6 28 2 0 2 28 1 0 M END > 20421254 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 8.4388 -2.5049 0.0000 F 0 0 8.1159 -1.9293 0.0000 C 0 0 8.5371 -1.2201 0.0000 C 0 0 8.1335 -0.5005 0.0000 C 0 0 7.3086 -0.4904 0.0000 C 0 0 6.8872 -1.1997 0.0000 C 0 0 6.0618 -1.1912 0.0000 C 0 0 5.6414 -1.9015 0.0000 C 0 0 4.8164 -1.8941 0.0000 C 0 0 4.3975 -2.6049 0.0000 N 0 0 4.8037 -3.3230 0.0000 C 0 0 5.6286 -3.3303 0.0000 C 0 0 6.0474 -2.6195 0.0000 O 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 7.2909 -1.9191 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 2 0 17 25 1 0 6 26 2 0 2 26 1 0 M END > 20424600 > 1 $$$$ SciTegic03261213302D 31 35 0 0 0 0 999 V2000 4.9698 -5.1612 0.0000 O 0 0 5.5719 -5.4308 0.0000 C 0 0 6.2402 -4.9470 0.0000 N 0 0 6.1572 -4.1266 0.0000 C 0 0 6.8262 -3.6444 0.0000 C 0 0 7.5782 -3.9826 0.0000 O 0 0 7.6613 -4.8030 0.0000 C 0 0 6.9924 -5.2852 0.0000 C 0 0 5.6561 -6.2502 0.0000 C 0 0 6.3588 -6.6528 0.0000 N 0 0 6.2001 -7.4583 0.0000 C 0 0 6.7004 -8.1165 0.0000 C 0 0 6.3656 -8.8819 0.0000 C 0 0 5.5493 -8.9768 0.0000 C 0 0 5.0478 -8.3086 0.0000 C 0 0 5.3838 -7.5532 0.0000 N 0 0 5.0446 -6.8055 0.0000 C 0 0 4.2381 -6.6382 0.0000 C 0 0 3.9788 -5.8550 0.0000 N 0 0 3.1709 -5.6874 0.0000 C 0 0 2.9116 -4.9042 0.0000 C 0 0 2.1038 -4.7366 0.0000 C 0 0 1.8444 -3.9534 0.0000 N 0 0 2.3297 -3.2939 0.0000 N 0 0 1.8493 -2.6418 0.0000 N 0 0 1.0673 -2.8916 0.0000 C 0 0 0.3562 -2.4700 0.0000 C 0 0 -0.3660 -2.8901 0.0000 C 0 0 -0.3668 -3.7121 0.0000 C 0 0 0.3544 -4.1337 0.0000 C 0 0 1.0665 -3.7135 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 3 8 1 0 2 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 11 16 1 0 16 17 1 0 9 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 23 31 1 0 26 31 1 0 M END > 20425316 > 1 $$$$ SciTegic03261213302D 27 30 0 0 1 0 999 V2000 6.6935 -4.0566 0.0000 C 0 0 6.0336 -4.0496 0.0000 N 0 0 5.6135 -4.7602 0.0000 C 0 0 6.0184 -5.4795 0.0000 C 0 0 5.5997 -6.1903 0.0000 C 0 0 6.0057 -6.9084 0.0000 C 0 0 6.8307 -6.9158 0.0000 C 0 0 7.2496 -6.2050 0.0000 C 0 0 6.8434 -5.4869 0.0000 C 0 0 5.6287 -3.3303 0.0000 C 0 0 6.0475 -2.6195 0.0000 C 0 0 5.6414 -1.9014 0.0000 C 0 0 4.8165 -1.8941 0.0000 C 0 0 4.3976 -2.6049 0.0000 N 0 0 4.8038 -3.3230 0.0000 C 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 14 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 2 0 19 27 1 0 M END > 20448808 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 7.1035 -1.9133 0.0000 O 0 0 6.4436 -1.9079 0.0000 C 0 0 6.0474 -2.6195 0.0000 C 0 0 6.4307 -3.3379 0.0000 C 0 0 6.0120 -4.0492 0.0000 C 0 0 6.4182 -4.7678 0.0000 C 0 0 6.0007 -5.4794 0.0000 C 0 0 6.4081 -6.1967 0.0000 C 0 0 7.2331 -6.2026 0.0000 C 0 0 7.6506 -5.4910 0.0000 C 0 0 7.2432 -4.7737 0.0000 C 0 0 5.6414 -1.9015 0.0000 C 0 0 4.8164 -1.8941 0.0000 C 0 0 4.3975 -2.6049 0.0000 N 0 0 4.8037 -3.3230 0.0000 C 0 0 5.6286 -3.3303 0.0000 C 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 3 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 3 16 1 0 14 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 2 0 20 28 1 0 M END > 20450302 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 3.0497 3.3781 0.0000 C 0 0 2.4788 3.7092 0.0000 C 0 0 1.7629 3.2982 0.0000 N 0 0 1.0486 3.7110 0.0000 C 0 0 0.3340 3.2988 0.0000 C 0 0 0.3336 2.4738 0.0000 N 0 0 1.0479 2.0610 0.0000 C 0 0 1.7625 2.4733 0.0000 C 0 0 -0.3806 2.0600 0.0000 C 0 0 -0.9526 2.3892 0.0000 O 0 0 -0.3798 1.2346 0.0000 C 0 0 -1.0940 0.8207 0.0000 C 0 0 -1.0931 -0.0047 0.0000 C 0 0 -1.8063 -0.4194 0.0000 C 0 0 -1.8038 -1.2444 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -0.3749 -1.2400 0.0000 C 0 0 -0.3774 -0.4150 0.0000 C 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.6539 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 3 8 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 24 28 1 0 28 29 2 0 21 29 1 0 M END > 20454258 > 1 $$$$ SciTegic03261213302D 28 31 0 0 1 0 999 V2000 8.0220 -3.1669 0.0000 C 0 0 7.6865 -2.5986 0.0000 C 0 0 8.0920 -1.8801 0.0000 C 0 0 7.6726 -1.1697 0.0000 C 0 0 6.8476 -1.1777 0.0000 C 0 0 6.4422 -1.8962 0.0000 C 0 0 6.8622 -2.6065 0.0000 C 0 0 6.4429 -3.3174 0.0000 C 0 0 5.6287 -3.3303 0.0000 C 0 0 5.1982 -4.0216 0.0000 C 0 0 5.5226 -4.5963 0.0000 O 0 0 6.0475 -2.6195 0.0000 C 0 0 5.6414 -1.9014 0.0000 C 0 0 4.8165 -1.8941 0.0000 C 0 0 4.3976 -2.6049 0.0000 N 0 0 4.8038 -3.3230 0.0000 C 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 9 16 1 0 15 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 2 0 20 28 1 0 M END > 20458500 > 1 $$$$ SciTegic03261213302D 30 34 0 0 1 0 999 V2000 3.8033 -7.1381 0.0000 O 0 0 4.2420 -6.6454 0.0000 C 0 0 3.9824 -5.8623 0.0000 N 0 0 3.1746 -5.6950 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 5.0498 -6.8128 0.0000 C 0 0 5.3789 -7.5611 0.0000 C 0 0 6.1983 -7.4689 0.0000 C 0 0 6.3638 -6.6612 0.0000 N 0 0 5.6468 -6.2541 0.0000 O 0 0 6.7551 -8.0758 0.0000 C 0 0 7.5606 -7.8972 0.0000 C 0 0 8.1139 -8.5057 0.0000 C 0 0 8.9309 -8.3311 0.0000 C 0 0 9.1737 -7.5409 0.0000 C 0 0 9.9204 -7.1999 0.0000 O 0 0 9.8241 -6.3795 0.0000 C 0 0 9.0298 -6.2217 0.0000 O 0 0 8.6205 -6.9332 0.0000 C 0 0 7.8109 -7.1010 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 16 20 1 0 18 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 25 29 1 0 29 30 2 0 22 30 1 0 M END > 20460838 > 1 $$$$ SciTegic03261213302D 33 37 0 0 0 0 999 V2000 6.9555 -6.5310 0.0000 C 0 0 6.4628 -6.0918 0.0000 C 0 0 6.6300 -5.2834 0.0000 O 0 0 6.0139 -4.7341 0.0000 C 0 0 5.3872 -4.9414 0.0000 O 0 0 6.1808 -3.9272 0.0000 C 0 0 6.9337 -3.5864 0.0000 N 0 0 6.8432 -2.7813 0.0000 N 0 0 7.4576 -2.2319 0.0000 C 0 0 8.2420 -2.4895 0.0000 C 0 0 8.8579 -1.9405 0.0000 C 0 0 9.6412 -2.1994 0.0000 C 0 0 9.8087 -3.0072 0.0000 C 0 0 9.1927 -3.5561 0.0000 C 0 0 8.4094 -3.2973 0.0000 C 0 0 6.0406 -2.6068 0.0000 C 0 0 5.6350 -1.8859 0.0000 C 0 0 4.7992 -1.8892 0.0000 C 0 0 4.3877 -2.6010 0.0000 N 0 0 4.8020 -3.3269 0.0000 C 0 0 5.6291 -3.3186 0.0000 C 0 0 3.5622 -2.5966 0.0000 C 0 0 3.2354 -2.0233 0.0000 O 0 0 3.1452 -3.3091 0.0000 C 0 0 2.3198 -3.3047 0.0000 N 0 0 1.8515 -3.9586 0.0000 N 0 0 1.0688 -3.7098 0.0000 C 0 0 0.3578 -4.1326 0.0000 C 0 0 -0.3652 -3.7131 0.0000 C 0 0 -0.3671 -2.8908 0.0000 C 0 0 0.3539 -2.4680 0.0000 C 0 0 1.0669 -2.8875 0.0000 C 0 0 1.8484 -2.6350 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 8 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 6 21 1 0 16 21 2 0 19 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 27 32 1 0 32 33 2 0 25 33 1 0 M END > 20463742 > 1 $$$$ SciTegic03261213302D 29 33 0 0 0 0 999 V2000 3.2463 -2.0253 0.0000 O 0 0 3.5722 -2.5992 0.0000 C 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 4.3976 -2.6049 0.0000 N 0 0 4.8165 -1.8940 0.0000 C 0 0 5.6414 -1.9014 0.0000 C 0 0 6.0475 -2.6195 0.0000 C 0 0 5.6287 -3.3303 0.0000 C 0 0 4.8038 -3.3230 0.0000 C 0 0 6.8730 -2.6269 0.0000 N 0 0 7.3388 -3.2992 0.0000 N 0 0 8.1260 -3.0525 0.0000 C 0 0 8.1347 -2.2276 0.0000 C 0 0 7.3527 -1.9644 0.0000 C 0 0 7.1020 -1.1795 0.0000 N 0 0 7.6569 -0.5684 0.0000 C 0 0 8.3018 -0.7085 0.0000 O 0 0 7.4056 0.2179 0.0000 C 0 0 7.5947 0.9765 0.0000 C 0 0 6.8095 0.7237 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 1 0 11 12 2 0 4 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 19 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 27 29 1 0 M END > 20470924 > 1 $$$$ SciTegic03261213302D 28 30 0 0 1 0 999 V2000 2.1564 -8.9858 0.0000 C 0 0 2.5952 -8.4933 0.0000 C 0 0 3.4033 -8.6601 0.0000 C 0 0 3.9520 -8.0440 0.0000 C 0 0 4.7600 -8.2108 0.0000 N 0 0 5.0178 -8.9941 0.0000 C 0 0 5.8250 -9.1623 0.0000 C 0 0 6.3743 -8.5475 0.0000 N 0 0 6.1166 -7.7643 0.0000 C 0 0 6.5561 -7.2724 0.0000 O 0 0 5.3093 -7.5958 0.0000 C 0 0 5.0499 -6.8128 0.0000 C 0 0 4.2421 -6.6454 0.0000 C 0 0 3.8033 -7.1381 0.0000 O 0 0 3.9824 -5.8623 0.0000 N 0 0 3.1746 -5.6950 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 2.3879 -7.8671 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 5 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 2 28 1 0 M END > 20472032 > 1 $$$$ SciTegic03261213302D 28 31 0 0 1 0 999 V2000 7.1645 -6.0677 0.0000 C 0 0 6.8423 -5.4917 0.0000 O 0 0 6.0170 -5.4797 0.0000 C 0 0 5.5958 -6.1889 0.0000 C 0 0 4.7708 -6.1788 0.0000 C 0 0 4.3673 -5.4594 0.0000 C 0 0 4.7885 -4.7500 0.0000 C 0 0 5.6134 -4.7602 0.0000 C 0 0 6.0335 -4.0496 0.0000 C 0 0 6.6934 -4.0566 0.0000 O 0 0 5.6286 -3.3303 0.0000 C 0 0 6.0475 -2.6195 0.0000 C 0 0 5.6413 -1.9015 0.0000 C 0 0 4.8164 -1.8941 0.0000 C 0 0 4.3975 -2.6049 0.0000 N 0 0 4.8037 -3.3230 0.0000 C 0 0 3.5721 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 15 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 2 0 20 28 1 0 M END > 20475260 > 1 $$$$ SciTegic03261213302D 32 35 0 0 1 0 999 V2000 4.4035 -9.6060 0.0000 F 0 0 4.7405 -9.0385 0.0000 C 0 0 5.5654 -9.0487 0.0000 C 0 0 5.9868 -8.3394 0.0000 C 0 0 5.5831 -7.6200 0.0000 C 0 0 6.0031 -6.9093 0.0000 C 0 0 5.5983 -6.1900 0.0000 N 0 0 6.0183 -5.4795 0.0000 C 0 0 6.6783 -5.4866 0.0000 O 0 0 5.6134 -4.7602 0.0000 C 0 0 6.0335 -4.0496 0.0000 C 0 0 5.6286 -3.3303 0.0000 C 0 0 6.0474 -2.6195 0.0000 C 0 0 5.6414 -1.9015 0.0000 C 0 0 4.8164 -1.8941 0.0000 C 0 0 4.3975 -2.6049 0.0000 N 0 0 4.8037 -3.3230 0.0000 C 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 4.7582 -7.6097 0.0000 C 0 0 4.3369 -8.3190 0.0000 C 0 0 3.6769 -8.3109 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 16 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 23 28 1 0 28 29 2 0 21 29 1 0 5 30 1 0 30 31 2 0 2 31 1 0 31 32 1 0 M END > 20475648 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 3.8048 -7.1400 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3811 -7.5633 0.0000 C 0 0 6.2010 -7.4711 0.0000 N 0 0 6.3666 -6.6629 0.0000 N 0 0 5.6492 -6.2556 0.0000 N 0 0 6.7577 -8.0804 0.0000 C 0 0 6.5685 -8.8806 0.0000 C 0 0 7.1693 -9.4460 0.0000 C 0 0 7.9594 -9.2085 0.0000 C 0 0 8.1487 -8.4056 0.0000 C 0 0 7.5480 -7.8401 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 2 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 18 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 21 26 1 0 M END > 20476528 > 1 $$$$ SciTegic03261213302D 29 33 0 0 1 0 999 V2000 3.2301 -2.0262 0.0000 O 0 0 3.5561 -2.5983 0.0000 C 0 0 3.1402 -3.3091 0.0000 C 0 0 2.3166 -3.3047 0.0000 N 0 0 1.8493 -3.9571 0.0000 N 0 0 1.0684 -3.7088 0.0000 C 0 0 0.3591 -4.1307 0.0000 C 0 0 -0.3622 -3.7122 0.0000 C 0 0 -0.3641 -2.8918 0.0000 C 0 0 0.3552 -2.4699 0.0000 C 0 0 1.0665 -2.8884 0.0000 C 0 0 1.8462 -2.6365 0.0000 N 0 0 4.3801 -2.6030 0.0000 N 0 0 4.7946 -1.8396 0.0000 C 0 0 5.6401 -1.7108 0.0000 C 0 0 6.2327 -2.2809 0.0000 O 0 0 6.0614 -2.9229 0.0000 C 0 0 6.8720 -3.3530 0.0000 C 0 0 6.9511 -4.1967 0.0000 C 0 0 6.2652 -4.6757 0.0000 C 0 0 5.5003 -4.3110 0.0000 C 0 0 5.3756 -3.4020 0.0000 C 0 0 4.7416 -3.3466 0.0000 C 0 0 5.8893 -0.9259 0.0000 C 0 0 6.7023 -0.7854 0.0000 C 0 0 6.9869 -0.0131 0.0000 C 0 0 6.4604 0.6196 0.0000 C 0 0 5.6492 0.4800 0.0000 C 0 0 5.3645 -0.2923 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 1 0 11 12 2 0 4 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 22 23 1 0 13 23 1 0 15 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 M END > 20477768 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 -1.6539 -2.8128 0.0000 O 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.0881 -1.6547 0.0000 N 0 0 -1.8039 -1.2444 0.0000 C 0 0 -1.8063 -0.4194 0.0000 C 0 0 -1.0931 -0.0047 0.0000 O 0 0 -0.3774 -0.4150 0.0000 C 0 0 0.3371 -0.0016 0.0000 C 0 0 1.0525 -0.4132 0.0000 C 0 0 1.7670 0.0002 0.0000 C 0 0 2.4825 -0.4114 0.0000 C 0 0 3.1972 0.0009 0.0000 C 0 0 3.9114 -0.4120 0.0000 C 0 0 3.9111 -1.2370 0.0000 C 0 0 3.1964 -1.6491 0.0000 C 0 0 2.4822 -1.2363 0.0000 C 0 0 -0.3749 -1.2400 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 7 17 1 0 3 17 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 21 25 1 0 25 26 2 0 18 26 1 0 M END > 20481968 > 1 $$$$ SciTegic03261213302D 31 35 0 0 0 0 999 V2000 3.2356 -2.0234 0.0000 O 0 0 3.5623 -2.5967 0.0000 C 0 0 3.1454 -3.3091 0.0000 C 0 0 2.3199 -3.3047 0.0000 N 0 0 1.8515 -3.9587 0.0000 N 0 0 1.0687 -3.7098 0.0000 C 0 0 0.3578 -4.1326 0.0000 C 0 0 -0.3652 -3.7131 0.0000 C 0 0 -0.3671 -2.8909 0.0000 C 0 0 0.3539 -2.4680 0.0000 C 0 0 1.0669 -2.8875 0.0000 C 0 0 1.8484 -2.6349 0.0000 N 0 0 4.3878 -2.6010 0.0000 N 0 0 4.8049 -1.8911 0.0000 C 0 0 5.6369 -1.9022 0.0000 C 0 0 6.0431 -2.6184 0.0000 C 0 0 6.8665 -2.6245 0.0000 C 0 0 7.2728 -3.3407 0.0000 C 0 0 6.8557 -4.0507 0.0000 C 0 0 7.2616 -4.7696 0.0000 N 0 0 6.8425 -5.4808 0.0000 C 0 0 6.1825 -5.4747 0.0000 O 0 0 7.2484 -6.1995 0.0000 C 0 0 6.8305 -6.9109 0.0000 C 0 0 7.2377 -7.6285 0.0000 C 0 0 8.0627 -7.6347 0.0000 C 0 0 8.4805 -6.9233 0.0000 C 0 0 8.0734 -6.2058 0.0000 N 0 0 6.0323 -4.0446 0.0000 C 0 0 5.6261 -3.3284 0.0000 C 0 0 4.8027 -3.3223 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 1 0 11 12 2 0 4 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 19 29 1 0 29 30 2 0 16 30 1 0 30 31 1 0 13 31 1 0 M END > 20482726 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 8.0840 -8.2122 0.0000 C 0 0 7.5947 -7.7697 0.0000 C 0 0 7.7691 -6.9665 0.0000 C 0 0 7.1532 -6.4020 0.0000 C 0 0 7.2911 -5.7569 0.0000 Cl 0 0 6.3683 -6.6624 0.0000 C 0 0 5.6575 -6.2516 0.0000 O 0 0 5.0449 -6.8057 0.0000 C 0 0 4.2383 -6.6384 0.0000 C 0 0 3.7995 -7.1309 0.0000 O 0 0 3.9789 -5.8550 0.0000 N 0 0 3.1711 -5.6875 0.0000 C 0 0 2.9118 -4.9043 0.0000 C 0 0 2.1038 -4.7366 0.0000 C 0 0 1.8444 -3.9534 0.0000 N 0 0 2.3298 -3.2939 0.0000 N 0 0 1.8494 -2.6419 0.0000 N 0 0 1.0673 -2.8916 0.0000 C 0 0 0.3561 -2.4699 0.0000 C 0 0 -0.3661 -2.8902 0.0000 C 0 0 -0.3669 -3.7121 0.0000 C 0 0 0.3544 -4.1337 0.0000 C 0 0 1.0665 -3.7135 0.0000 C 0 0 5.3768 -7.5445 0.0000 C 0 0 5.0454 -8.1151 0.0000 C 0 0 6.1939 -7.4655 0.0000 C 0 0 6.8001 -8.0279 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 8 24 2 0 24 25 1 0 24 26 1 0 6 26 1 0 26 27 2 0 2 27 1 0 M END > 20487832 > 1 $$$$ SciTegic03261213302D 27 30 0 0 1 0 999 V2000 3.2463 -2.0253 0.0000 O 0 0 3.5722 -2.5992 0.0000 C 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 4.3976 -2.6049 0.0000 N 0 0 4.8157 -1.8931 0.0000 C 0 0 5.6305 -1.8217 0.0000 C 0 0 5.8064 -1.0157 0.0000 N 0 0 6.5617 -0.6861 0.0000 C 0 0 7.2261 -1.1759 0.0000 C 0 0 7.9827 -0.8459 0.0000 C 0 0 8.6475 -1.3344 0.0000 C 0 0 9.4031 -1.0030 0.0000 C 0 0 9.4937 -0.1830 0.0000 C 0 0 8.8289 0.3056 0.0000 C 0 0 8.0735 -0.0258 0.0000 C 0 0 5.0942 -0.5994 0.0000 C 0 0 5.0287 0.0575 0.0000 O 0 0 4.4781 -1.1480 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 1 0 11 12 2 0 4 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 16 25 1 0 25 26 2 0 25 27 1 0 14 27 1 0 M END > 20488134 > 1 $$$$ SciTegic03261213302D 31 35 0 0 0 0 999 V2000 3.8060 -7.1398 0.0000 O 0 0 4.2459 -6.6461 0.0000 C 0 0 3.9860 -5.8610 0.0000 N 0 0 3.1762 -5.6931 0.0000 C 0 0 2.9163 -4.9079 0.0000 C 0 0 2.1066 -4.7400 0.0000 C 0 0 1.8466 -3.9549 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8516 -2.6403 0.0000 N 0 0 1.0676 -2.8906 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3689 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0669 -3.7145 0.0000 C 0 0 5.0543 -6.8138 0.0000 C 0 0 5.3957 -7.5665 0.0000 C 0 0 6.2090 -7.4655 0.0000 N 0 0 6.7680 -8.0750 0.0000 C 0 0 7.5754 -7.8962 0.0000 C 0 0 7.8247 -7.1007 0.0000 C 0 0 8.6309 -6.9255 0.0000 C 0 0 9.1879 -7.5458 0.0000 C 0 0 8.9365 -8.3315 0.0000 C 0 0 9.4914 -8.9420 0.0000 C 0 0 9.2399 -9.7277 0.0000 C 0 0 8.4337 -9.9029 0.0000 C 0 0 7.8788 -9.2924 0.0000 C 0 0 8.1303 -8.5067 0.0000 C 0 0 6.3833 -6.6647 0.0000 N 0 0 5.6646 -6.2564 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 2 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 20 29 1 0 24 29 1 0 18 30 1 0 30 31 2 0 16 31 1 0 M END > 20496766 > 1 $$$$ SciTegic03261213302D 25 28 0 0 1 0 999 V2000 3.2463 -2.0253 0.0000 O 0 0 3.5721 -2.5992 0.0000 C 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 4.3975 -2.6049 0.0000 N 0 0 4.8164 -1.8941 0.0000 C 0 0 5.6414 -1.9015 0.0000 C 0 0 6.0474 -2.6195 0.0000 C 0 0 5.6286 -3.3303 0.0000 C 0 0 4.8037 -3.3230 0.0000 C 0 0 6.0335 -4.0496 0.0000 N 0 0 5.6134 -4.7602 0.0000 C 0 0 6.0170 -5.4797 0.0000 C 0 0 5.5959 -6.1890 0.0000 C 0 0 4.7708 -6.1788 0.0000 C 0 0 4.3673 -5.4594 0.0000 C 0 0 4.7885 -4.7500 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 1 0 11 12 2 0 4 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 M END > 20500534 > 1 $$$$ SciTegic03261213302D 32 35 0 0 1 0 999 V2000 8.2305 -3.2277 0.0000 C 0 0 7.6378 -2.9373 0.0000 C 0 0 7.5932 -2.2788 0.0000 C 0 0 6.9524 -3.3972 0.0000 C 0 0 6.2102 -3.0335 0.0000 N 0 0 6.2175 -2.2085 0.0000 C 0 0 5.5770 -1.6885 0.0000 C 0 0 4.7712 -1.8649 0.0000 C 0 0 4.3975 -2.6049 0.0000 N 0 0 4.7580 -3.3514 0.0000 C 0 0 5.5606 -3.5421 0.0000 C 0 0 5.7018 -4.1868 0.0000 O 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 5.7665 -0.8840 0.0000 O 0 0 5.1656 -0.3180 0.0000 C 0 0 5.3548 0.4854 0.0000 C 0 0 4.7550 1.0520 0.0000 C 0 0 4.9457 1.8546 0.0000 C 0 0 5.7361 2.0907 0.0000 C 0 0 6.3359 1.5243 0.0000 N 0 0 6.1452 0.7216 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 5 11 1 0 11 12 2 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 18 23 1 0 23 24 2 0 16 24 1 0 7 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 27 32 1 0 M END > 20505154 > 1 $$$$ SciTegic03261213302D 31 34 0 0 1 0 999 V2000 7.7089 -9.0420 0.0000 C 0 0 7.3778 -8.4731 0.0000 C 0 0 6.5540 -8.4759 0.0000 C 0 0 6.1413 -7.7118 0.0000 C 0 0 5.2962 -7.5810 0.0000 N 0 0 5.0374 -6.7986 0.0000 C 0 0 4.2312 -6.6313 0.0000 C 0 0 3.7933 -7.1229 0.0000 O 0 0 3.9725 -5.8496 0.0000 N 0 0 3.1663 -5.6825 0.0000 C 0 0 2.9075 -4.9008 0.0000 C 0 0 2.1013 -4.7336 0.0000 C 0 0 1.8425 -3.9521 0.0000 N 0 0 2.3268 -3.2938 0.0000 N 0 0 1.8474 -2.6432 0.0000 N 0 0 1.0669 -2.8924 0.0000 C 0 0 0.3573 -2.4717 0.0000 C 0 0 -0.3633 -2.8910 0.0000 C 0 0 -0.3642 -3.7112 0.0000 C 0 0 0.3555 -4.1320 0.0000 C 0 0 1.0661 -3.7126 0.0000 C 0 0 4.7025 -8.1496 0.0000 C 0 0 4.8722 -8.7919 0.0000 C 0 0 4.0608 -9.2200 0.0000 C 0 0 3.9798 -10.0634 0.0000 C 0 0 3.2340 -10.4117 0.0000 O 0 0 3.1768 -11.0675 0.0000 C 0 0 4.6644 -10.5439 0.0000 C 0 0 5.4301 -10.1811 0.0000 C 0 0 5.5569 -9.2724 0.0000 C 0 0 6.1908 -9.2186 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 5 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 25 28 2 0 28 29 1 0 29 30 2 0 23 30 1 0 30 31 1 0 3 31 1 0 M END > 20509972 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 4.7234 -3.1788 0.0000 C 0 0 4.3975 -2.6049 0.0000 N 0 0 4.8156 -1.8931 0.0000 C 0 0 5.6410 -1.8988 0.0000 C 0 0 6.0599 -1.1881 0.0000 C 0 0 6.8848 -1.1953 0.0000 C 0 0 7.2910 -1.9134 0.0000 C 0 0 6.8722 -2.6242 0.0000 N 0 0 7.2770 -3.3435 0.0000 C 0 0 6.8570 -4.0541 0.0000 C 0 0 7.2619 -4.7734 0.0000 C 0 0 8.0868 -4.7808 0.0000 C 0 0 8.4929 -5.4989 0.0000 C 0 0 8.0741 -6.2096 0.0000 C 0 0 7.2491 -6.2022 0.0000 C 0 0 6.8430 -5.4841 0.0000 C 0 0 6.1831 -5.4784 0.0000 C 0 0 6.0472 -2.6169 0.0000 C 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 16 17 1 0 8 18 1 0 4 18 1 0 2 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 24 29 1 0 29 30 2 0 22 30 1 0 M END > 20510574 > 1 $$$$ SciTegic03261213302D 33 37 0 0 0 0 999 V2000 8.7279 -3.2106 0.0000 C 0 0 8.2410 -2.7651 0.0000 C 0 0 8.3836 -2.1207 0.0000 C 0 0 7.4537 -3.0134 0.0000 C 0 0 6.8457 -2.4570 0.0000 N 0 0 6.9383 -1.6358 0.0000 N 0 0 6.2002 -1.3015 0.0000 C 0 0 6.0427 -0.4924 0.0000 C 0 0 5.4185 -0.2779 0.0000 O 0 0 6.6652 0.0496 0.0000 N 0 0 6.5075 0.8599 0.0000 C 0 0 7.0711 1.4527 0.0000 C 0 0 6.6696 2.1734 0.0000 C 0 0 5.8600 2.0142 0.0000 C 0 0 5.7614 1.1950 0.0000 C 0 0 5.6396 -1.9018 0.0000 C 0 0 4.8127 -1.8813 0.0000 C 0 0 4.3878 -2.6012 0.0000 N 0 0 4.7888 -3.3189 0.0000 C 0 0 5.6245 -3.3345 0.0000 C 0 0 6.0406 -2.6196 0.0000 C 0 0 3.5623 -2.5967 0.0000 C 0 0 3.2355 -2.0232 0.0000 O 0 0 3.1454 -3.3091 0.0000 C 0 0 2.3199 -3.3047 0.0000 N 0 0 1.8515 -3.9586 0.0000 N 0 0 1.0688 -3.7097 0.0000 C 0 0 0.3578 -4.1326 0.0000 C 0 0 -0.3652 -3.7131 0.0000 C 0 0 -0.3671 -2.8908 0.0000 C 0 0 0.3539 -2.4680 0.0000 C 0 0 1.0668 -2.8875 0.0000 C 0 0 1.8484 -2.6350 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 11 15 1 0 7 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 5 21 1 0 16 21 2 0 18 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 27 32 1 0 32 33 2 0 25 33 1 0 M END > 20512490 > 1 $$$$ SciTegic03261213302D 33 37 0 0 0 0 999 V2000 3.8048 -7.1401 0.0000 O 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3126 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 7.4773 -7.3099 0.0000 O 0 0 8.0243 -6.6917 0.0000 C 0 0 8.8331 -6.8546 0.0000 C 0 0 9.3785 -6.2355 0.0000 C 0 0 9.1152 -5.4538 0.0000 N 0 0 8.3065 -5.2909 0.0000 C 0 0 7.7610 -5.9099 0.0000 C 0 0 9.6597 -4.8333 0.0000 C 0 0 10.3068 -4.9626 0.0000 O 0 0 9.3950 -4.0514 0.0000 C 0 0 9.5712 -3.2897 0.0000 C 0 0 8.7904 -3.5558 0.0000 C 0 0 6.4077 -6.3631 0.0000 C 0 0 5.5996 -6.1975 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 2 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 21 26 1 0 24 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 29 31 1 0 19 32 1 0 32 33 2 0 16 33 1 0 M END > 20514038 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 3.2463 -2.0252 0.0000 O 0 0 3.5722 -2.5992 0.0000 C 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 4.3976 -2.6049 0.0000 N 0 0 4.8157 -1.8931 0.0000 C 0 0 5.6305 -1.8217 0.0000 C 0 0 5.8064 -1.0157 0.0000 N 0 0 6.5623 -0.6840 0.0000 C 0 0 7.2316 -1.1683 0.0000 C 0 0 8.0284 -0.9545 0.0000 C 0 0 8.3581 -0.1983 0.0000 C 0 0 7.9724 0.5310 0.0000 C 0 0 7.1618 0.6842 0.0000 C 0 0 6.5366 0.1458 0.0000 C 0 0 5.0943 -0.5993 0.0000 C 0 0 5.0288 0.0575 0.0000 O 0 0 4.4781 -1.1480 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 1 0 11 12 2 0 4 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 17 23 1 0 16 24 1 0 24 25 2 0 24 26 1 0 14 26 1 0 M END > 20514806 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 3.8048 -7.1400 0.0000 O 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3812 -7.5633 0.0000 C 0 0 6.2011 -7.4711 0.0000 C 0 0 6.7581 -8.0782 0.0000 C 0 0 7.5640 -7.8996 0.0000 O 0 0 8.1220 -8.5079 0.0000 C 0 0 8.9277 -8.3304 0.0000 C 0 0 9.4842 -8.9395 0.0000 C 0 0 9.2350 -9.7259 0.0000 C 0 0 8.4293 -9.9033 0.0000 C 0 0 7.8729 -9.2943 0.0000 C 0 0 6.3666 -6.6629 0.0000 O 0 0 5.6492 -6.2556 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 2 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 18 27 1 0 27 28 1 0 16 28 2 0 M END > 20518076 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 7.2042 -2.0463 0.0000 C 0 0 6.8722 -2.6167 0.0000 N 0 0 7.2820 -3.3327 0.0000 C 0 0 6.8669 -4.0456 0.0000 C 0 0 6.0419 -4.0425 0.0000 C 0 0 5.6320 -3.3265 0.0000 C 0 0 4.8066 -3.3219 0.0000 C 0 0 4.3975 -2.6049 0.0000 N 0 0 4.8156 -1.8931 0.0000 C 0 0 5.6410 -1.8988 0.0000 C 0 0 6.0590 -1.1871 0.0000 C 0 0 6.8840 -1.1915 0.0000 C 0 0 7.3004 -0.4793 0.0000 C 0 0 6.8917 0.2374 0.0000 C 0 0 6.0668 0.2419 0.0000 C 0 0 5.6505 -0.4704 0.0000 C 0 0 3.5721 -2.5992 0.0000 C 0 0 3.2462 -2.0253 0.0000 O 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 6.0471 -2.6136 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 8 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 2 0 20 28 1 0 6 29 1 0 2 29 1 0 M END > 20518458 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 4.4229 -5.3707 0.0000 O 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0512 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 4.9659 -8.8413 0.0000 O 0 0 3.9519 -8.0460 0.0000 N 0 0 3.4007 -8.6604 0.0000 C 0 0 2.5929 -8.4907 0.0000 C 0 0 2.0417 -9.1051 0.0000 C 0 0 1.2340 -8.9367 0.0000 C 0 0 0.6844 -9.5519 0.0000 C 0 0 0.9423 -10.3355 0.0000 C 0 0 1.7499 -10.5039 0.0000 C 0 0 2.2996 -9.8887 0.0000 N 0 0 3.6940 -7.2624 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 2 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 20 29 1 0 15 29 1 0 M END > 20526992 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 7.7596 1.4576 0.0000 C 0 0 7.9604 0.8289 0.0000 C 0 0 8.6054 0.6888 0.0000 C 0 0 7.4056 0.2179 0.0000 C 0 0 7.6569 -0.5684 0.0000 C 0 0 8.3018 -0.7085 0.0000 O 0 0 7.1020 -1.1795 0.0000 N 0 0 7.3527 -1.9644 0.0000 C 0 0 8.1347 -2.2276 0.0000 C 0 0 8.1260 -3.0525 0.0000 C 0 0 7.3388 -3.2992 0.0000 N 0 0 6.8730 -2.6269 0.0000 N 0 0 6.0475 -2.6195 0.0000 C 0 0 5.6414 -1.9014 0.0000 C 0 0 4.8165 -1.8941 0.0000 C 0 0 4.3976 -2.6049 0.0000 N 0 0 4.8038 -3.3230 0.0000 C 0 0 5.6287 -3.3303 0.0000 C 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 8 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 24 29 1 0 29 30 2 0 22 30 1 0 M END > 20527806 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 4.4230 -5.3707 0.0000 O 0 0 3.9841 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.7576 -7.3051 0.0000 C 0 0 4.2451 -7.9707 0.0000 C 0 0 5.0287 -7.7128 0.0000 N 0 0 5.0256 -6.8878 0.0000 C 0 0 5.5558 -6.4946 0.0000 O 0 0 5.6984 -8.1953 0.0000 C 0 0 5.6768 -9.0174 0.0000 C 0 0 6.3805 -9.4481 0.0000 C 0 0 7.1053 -9.0539 0.0000 C 0 0 7.1264 -8.2291 0.0000 C 0 0 6.4228 -7.7985 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 2 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 15 19 1 0 19 20 2 0 18 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 M END > 20529700 > 1 $$$$ SciTegic03261213302D 33 38 0 0 1 0 999 V2000 5.9373 0.0885 0.0000 C 0 0 5.6093 -0.4867 0.0000 O 0 0 4.7812 -0.4917 0.0000 C 0 0 4.3644 0.2235 0.0000 C 0 0 3.5367 0.2203 0.0000 C 0 0 3.1256 -0.4982 0.0000 C 0 0 3.5424 -1.2134 0.0000 C 0 0 4.3701 -1.2102 0.0000 C 0 0 4.7856 -1.9265 0.0000 C 0 0 4.3998 -2.5987 0.0000 N 0 0 4.7889 -3.2845 0.0000 C 0 0 5.5638 -3.2983 0.0000 C 0 0 5.9760 -2.6111 0.0000 C 0 0 5.5869 -1.9253 0.0000 C 0 0 5.9815 -1.2481 0.0000 N 0 0 6.7652 -1.2569 0.0000 C 0 0 7.1686 -0.5747 0.0000 C 0 0 7.9698 -0.5735 0.0000 C 0 0 8.3589 -1.2593 0.0000 C 0 0 7.9467 -1.9465 0.0000 C 0 0 7.1542 -1.9427 0.0000 C 0 0 3.5711 -2.5944 0.0000 C 0 0 3.2432 -2.0190 0.0000 O 0 0 3.1528 -3.3091 0.0000 C 0 0 2.3246 -3.3047 0.0000 N 0 0 1.8546 -3.9608 0.0000 N 0 0 1.0693 -3.7111 0.0000 C 0 0 0.3560 -4.1353 0.0000 C 0 0 -0.3694 -3.7145 0.0000 C 0 0 -0.3713 -2.8895 0.0000 C 0 0 0.3521 -2.4652 0.0000 C 0 0 1.0674 -2.8861 0.0000 C 0 0 1.8516 -2.6328 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 9 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 10 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 27 32 1 0 32 33 2 0 25 33 1 0 M END > 20533728 > 1 $$$$ SciTegic03261213302D 30 34 0 0 0 0 999 V2000 7.3322 -2.9029 0.0000 C 0 0 6.8457 -2.4569 0.0000 N 0 0 6.9382 -1.6357 0.0000 N 0 0 6.2001 -1.3014 0.0000 C 0 0 6.0427 -0.4924 0.0000 C 0 0 5.4185 -0.2779 0.0000 O 0 0 6.6651 0.0497 0.0000 N 0 0 6.5074 0.8599 0.0000 C 0 0 7.0711 1.4528 0.0000 C 0 0 6.6695 2.1735 0.0000 C 0 0 5.8600 2.0141 0.0000 C 0 0 5.7613 1.1951 0.0000 C 0 0 5.6395 -1.9018 0.0000 C 0 0 4.8126 -1.8813 0.0000 C 0 0 4.3877 -2.6011 0.0000 N 0 0 4.7887 -3.3189 0.0000 C 0 0 5.6245 -3.3345 0.0000 C 0 0 6.0405 -2.6196 0.0000 C 0 0 3.5623 -2.5966 0.0000 C 0 0 3.2355 -2.0232 0.0000 O 0 0 3.1453 -3.3091 0.0000 C 0 0 2.3199 -3.3047 0.0000 N 0 0 1.8515 -3.9586 0.0000 N 0 0 1.0689 -3.7098 0.0000 C 0 0 0.3578 -4.1326 0.0000 C 0 0 -0.3652 -3.7131 0.0000 C 0 0 -0.3671 -2.8908 0.0000 C 0 0 0.3540 -2.4680 0.0000 C 0 0 1.0669 -2.8875 0.0000 C 0 0 1.8484 -2.6350 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 8 12 1 0 4 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 2 18 1 0 13 18 2 0 15 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 24 29 1 0 29 30 2 0 22 30 1 0 M END > 20546540 > 1 $$$$ SciTegic03261213302D 26 28 0 0 1 0 999 V2000 7.9138 -6.8237 0.0000 C 0 0 7.4748 -7.3164 0.0000 N 0 0 7.6822 -7.9430 0.0000 C 0 0 6.6664 -7.1496 0.0000 C 0 0 6.1174 -7.7659 0.0000 C 0 0 5.3090 -7.5990 0.0000 N 0 0 5.0511 -6.8155 0.0000 C 0 0 4.2436 -6.6470 0.0000 C 0 0 3.6939 -7.2622 0.0000 C 0 0 3.9518 -8.0457 0.0000 C 0 0 4.7594 -8.2142 0.0000 C 0 0 4.9657 -8.8410 0.0000 O 0 0 3.9838 -5.8635 0.0000 C 0 0 4.4228 -5.3706 0.0000 O 0 0 3.1757 -5.6961 0.0000 N 0 0 2.9160 -4.9126 0.0000 C 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 6 11 1 0 11 12 2 0 8 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 20547282 > 1 $$$$ SciTegic03261213302D 32 35 0 0 1 0 999 V2000 3.1895 -7.7312 0.0000 C 0 0 3.5115 -8.3072 0.0000 O 0 0 4.3369 -8.3190 0.0000 C 0 0 4.7405 -9.0385 0.0000 C 0 0 5.5654 -9.0487 0.0000 C 0 0 5.9867 -8.3394 0.0000 C 0 0 5.5831 -7.6199 0.0000 C 0 0 6.0031 -6.9093 0.0000 C 0 0 5.5983 -6.1900 0.0000 N 0 0 6.0183 -5.4795 0.0000 C 0 0 6.6782 -5.4865 0.0000 O 0 0 5.6134 -4.7601 0.0000 C 0 0 6.0335 -4.0496 0.0000 C 0 0 5.6286 -3.3303 0.0000 C 0 0 6.0475 -2.6195 0.0000 C 0 0 5.6413 -1.9015 0.0000 C 0 0 4.8164 -1.8941 0.0000 C 0 0 4.3975 -2.6049 0.0000 N 0 0 4.8037 -3.3230 0.0000 C 0 0 3.5721 -2.5992 0.0000 C 0 0 3.2462 -2.0253 0.0000 O 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 4.7581 -7.6097 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 25 30 1 0 30 31 2 0 23 31 1 0 7 32 2 0 3 32 1 0 M END > 20548920 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 3.8048 -7.1400 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 3.9840 -5.8635 0.0000 N 0 0 3.1757 -5.6961 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 5.0519 -6.8145 0.0000 C 0 0 5.3812 -7.5632 0.0000 C 0 0 6.2010 -7.4710 0.0000 N 0 0 6.7581 -8.0781 0.0000 C 0 0 7.5639 -7.8995 0.0000 C 0 0 8.1712 -8.4475 0.0000 C 0 0 8.8811 -8.0273 0.0000 C 0 0 8.7009 -7.2223 0.0000 C 0 0 7.8796 -7.1449 0.0000 O 0 0 6.3666 -6.6629 0.0000 N 0 0 5.6492 -6.2556 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 2 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 20 24 1 0 18 25 1 0 25 26 2 0 16 26 1 0 M END > 20552252 > 1 $$$$ SciTegic03261213302D 30 34 0 0 1 0 999 V2000 -3.9665 0.7017 0.0000 C 0 0 -3.7117 1.3107 0.0000 C 0 0 -4.2114 1.9671 0.0000 C 0 0 -3.8927 2.7281 0.0000 C 0 0 -3.0744 2.8326 0.0000 C 0 0 -2.5747 2.1761 0.0000 C 0 0 -2.8961 1.4153 0.0000 C 0 0 -2.3475 0.7986 0.0000 N 0 0 -1.5250 0.8789 0.0000 N 0 0 -1.2017 0.1359 0.0000 C 0 0 -1.8103 -0.4157 0.0000 C 0 0 -1.8021 -1.2428 0.0000 C 0 0 -2.5282 -1.6570 0.0000 C 0 0 -3.2399 -1.2453 0.0000 C 0 0 -3.8041 -0.9027 0.0000 C 0 0 -3.2233 -1.9051 0.0000 C 0 0 -3.2431 -0.4095 0.0000 C 0 0 -2.5221 -0.0041 0.0000 C 0 0 -1.0861 -1.6533 0.0000 N 0 0 -1.0831 -2.4787 0.0000 C 0 0 -1.6535 -2.8107 0.0000 O 0 0 -0.3670 -2.8893 0.0000 C 0 0 -0.3675 -3.7121 0.0000 C 0 0 0.3544 -4.1335 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0665 -2.8901 0.0000 C 0 0 0.3546 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 17 18 1 0 8 18 1 0 11 18 2 0 12 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 25 29 1 0 29 30 2 0 22 30 1 0 M END > 20555152 > 1 $$$$ SciTegic03261213302D 32 36 0 0 1 0 999 V2000 10.0626 0.3970 0.0000 C 0 0 9.4565 0.6584 0.0000 O 0 0 8.7943 0.1658 0.0000 C 0 0 8.0362 0.4913 0.0000 C 0 0 7.3753 -0.0024 0.0000 C 0 0 7.4725 -0.8190 0.0000 C 0 0 8.2304 -1.1472 0.0000 C 0 0 8.8914 -0.6535 0.0000 C 0 0 6.8508 -1.3619 0.0000 N 0 0 6.9237 -2.1851 0.0000 N 0 0 6.1779 -2.5017 0.0000 C 0 0 5.6318 -1.8881 0.0000 C 0 0 4.8046 -1.8889 0.0000 C 0 0 4.3971 -1.1591 0.0000 C 0 0 4.8151 -0.4511 0.0000 C 0 0 5.1628 0.1099 0.0000 C 0 0 4.1552 -0.4618 0.0000 C 0 0 5.6510 -0.4555 0.0000 C 0 0 6.0498 -1.1801 0.0000 C 0 0 4.3877 -2.6011 0.0000 N 0 0 3.5623 -2.5967 0.0000 C 0 0 3.2354 -2.0233 0.0000 O 0 0 3.1453 -3.3091 0.0000 C 0 0 2.3199 -3.3047 0.0000 N 0 0 1.8516 -3.9586 0.0000 N 0 0 1.0688 -3.7098 0.0000 C 0 0 0.3579 -4.1326 0.0000 C 0 0 -0.3652 -3.7131 0.0000 C 0 0 -0.3671 -2.8908 0.0000 C 0 0 0.3539 -2.4681 0.0000 C 0 0 1.0669 -2.8875 0.0000 C 0 0 1.8484 -2.6350 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 19 1 0 9 19 1 0 12 19 2 0 13 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 26 31 1 0 31 32 2 0 24 32 1 0 M END > 20560830 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 3.8044 -7.1394 0.0000 O 0 0 4.2433 -6.6466 0.0000 C 0 0 3.9836 -5.8632 0.0000 N 0 0 3.1754 -5.6958 0.0000 C 0 0 2.9158 -4.9125 0.0000 C 0 0 2.1077 -4.7451 0.0000 C 0 0 1.8484 -3.9631 0.0000 N 0 0 2.3298 -3.2914 0.0000 N 0 0 1.8487 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3549 -2.4689 0.0000 C 0 0 -0.3671 -2.8898 0.0000 C 0 0 -0.3673 -3.7119 0.0000 C 0 0 0.3545 -4.1331 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 5.0514 -6.8140 0.0000 C 0 0 5.3805 -7.5627 0.0000 C 0 0 6.2002 -7.4705 0.0000 N 0 0 6.7573 -8.0775 0.0000 C 0 0 7.5630 -7.8990 0.0000 C 0 0 8.1210 -8.5070 0.0000 C 0 0 8.9265 -8.3296 0.0000 C 0 0 9.4830 -8.9387 0.0000 C 0 0 9.2337 -9.7249 0.0000 C 0 0 8.4282 -9.9023 0.0000 C 0 0 7.8718 -9.2933 0.0000 C 0 0 6.3659 -6.6623 0.0000 N 0 0 5.6486 -6.2551 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 2 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 21 26 1 0 18 27 1 0 27 28 2 0 16 28 1 0 M END > 20565888 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 3.8048 -7.1400 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 3.9839 -5.8635 0.0000 N 0 0 3.1757 -5.6961 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.0519 -6.8145 0.0000 C 0 0 5.3126 -7.5972 0.0000 C 0 0 6.1208 -7.7628 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 7.3148 -7.2783 0.0000 O 0 0 6.4077 -6.3631 0.0000 N 0 0 6.9543 -5.7445 0.0000 C 0 0 6.6923 -4.9617 0.0000 C 0 0 7.2390 -4.3433 0.0000 N 0 0 6.9784 -3.5605 0.0000 C 0 0 7.5259 -2.9434 0.0000 C 0 0 8.3341 -3.1090 0.0000 O 0 0 8.5947 -3.8918 0.0000 C 0 0 8.0471 -4.5088 0.0000 C 0 0 5.5996 -6.1974 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 24 29 1 0 21 30 1 0 16 30 1 0 M END > 20570672 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 10.9010 -3.9599 0.0000 C 0 0 10.5777 -3.3845 0.0000 C 0 0 10.9147 -2.8170 0.0000 C 0 0 9.7524 -3.3742 0.0000 N 0 0 9.3482 -2.6545 0.0000 C 0 0 9.6851 -2.0870 0.0000 O 0 0 8.5228 -2.6441 0.0000 C 0 0 8.1178 -1.9254 0.0000 C 0 0 7.2929 -1.9167 0.0000 C 0 0 6.8729 -2.6269 0.0000 N 0 0 7.2779 -3.3456 0.0000 C 0 0 8.1029 -3.3542 0.0000 C 0 0 6.0475 -2.6195 0.0000 C 0 0 5.6414 -1.9014 0.0000 C 0 0 4.8165 -1.8941 0.0000 C 0 0 4.3976 -2.6049 0.0000 N 0 0 4.8038 -3.3230 0.0000 C 0 0 5.6287 -3.3303 0.0000 C 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 24 29 1 0 29 30 2 0 22 30 1 0 M END > 20570778 > 1 $$$$ SciTegic03261213302D 28 31 0 0 1 0 999 V2000 7.1645 -6.0677 0.0000 C 0 0 6.8423 -5.4917 0.0000 S 0 0 6.0170 -5.4797 0.0000 C 0 0 5.5958 -6.1889 0.0000 C 0 0 4.7708 -6.1788 0.0000 C 0 0 4.3673 -5.4594 0.0000 C 0 0 4.7885 -4.7500 0.0000 C 0 0 5.6134 -4.7602 0.0000 C 0 0 6.0335 -4.0496 0.0000 C 0 0 6.6934 -4.0566 0.0000 O 0 0 5.6286 -3.3303 0.0000 C 0 0 6.0475 -2.6195 0.0000 C 0 0 5.6413 -1.9015 0.0000 C 0 0 4.8164 -1.8941 0.0000 C 0 0 4.3975 -2.6049 0.0000 N 0 0 4.8037 -3.3230 0.0000 C 0 0 3.5721 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 15 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 2 0 20 28 1 0 M END > 20580144 > 1 $$$$ SciTegic03261213302D 33 37 0 0 0 0 999 V2000 5.9178 -0.6073 0.0000 C 0 0 6.1198 -1.2356 0.0000 C 0 0 6.9023 -1.4975 0.0000 O 0 0 6.8949 -2.3224 0.0000 C 0 0 6.1080 -2.5704 0.0000 N 0 0 5.6411 -1.8987 0.0000 C 0 0 4.8157 -1.8931 0.0000 C 0 0 4.3976 -2.6049 0.0000 N 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 7.5582 -2.8135 0.0000 C 0 0 7.4006 -3.6243 0.0000 C 0 0 8.0249 -4.1636 0.0000 C 0 0 8.8041 -3.8926 0.0000 C 0 0 8.9591 -3.0823 0.0000 C 0 0 8.3348 -2.5430 0.0000 C 0 0 8.4905 -1.7323 0.0000 N 0 0 9.2702 -1.4613 0.0000 C 0 0 9.7694 -1.8931 0.0000 O 0 0 9.4260 -0.6508 0.0000 C 0 0 10.1026 -0.2144 0.0000 C 0 0 9.6383 0.4676 0.0000 C 0 0 8.9564 0.0033 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 2 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 14 19 1 0 19 20 2 0 12 20 1 0 4 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 30 33 1 0 M END > 20584696 > 1 $$$$ SciTegic03261213302D 28 31 0 0 1 0 999 V2000 4.4229 -5.3706 0.0000 O 0 0 3.9839 -5.8635 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0512 -6.8156 0.0000 C 0 0 5.3092 -7.5991 0.0000 C 0 0 4.7595 -8.2143 0.0000 C 0 0 4.9659 -8.8412 0.0000 O 0 0 3.9519 -8.0459 0.0000 N 0 0 3.6940 -7.2624 0.0000 C 0 0 3.4020 -8.6614 0.0000 C 0 0 3.7104 -9.4309 0.0000 C 0 0 3.3104 -10.1523 0.0000 C 0 0 2.4967 -10.2893 0.0000 C 0 0 1.8825 -9.7386 0.0000 C 0 0 1.9299 -8.9151 0.0000 C 0 0 2.6036 -8.4387 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 2 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 15 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 22 28 1 0 M END > 20587162 > 1 $$$$ SciTegic03261213302D 30 34 0 0 0 0 999 V2000 3.2355 -2.0233 0.0000 O 0 0 3.5622 -2.5967 0.0000 C 0 0 3.1453 -3.3091 0.0000 C 0 0 2.3199 -3.3048 0.0000 N 0 0 1.8515 -3.9586 0.0000 N 0 0 1.0687 -3.7097 0.0000 C 0 0 0.3578 -4.1326 0.0000 C 0 0 -0.3651 -3.7131 0.0000 C 0 0 -0.3671 -2.8908 0.0000 C 0 0 0.3540 -2.4681 0.0000 C 0 0 1.0668 -2.8875 0.0000 C 0 0 1.8484 -2.6350 0.0000 N 0 0 4.3875 -2.6014 0.0000 N 0 0 4.8327 -1.8762 0.0000 C 0 0 5.6576 -1.9021 0.0000 C 0 0 6.0560 -2.6309 0.0000 C 0 0 5.6287 -3.3236 0.0000 C 0 0 4.7842 -3.3097 0.0000 C 0 0 6.7590 -3.0574 0.0000 C 0 0 7.3841 -2.5235 0.0000 C 0 0 7.0558 -1.7684 0.0000 C 0 0 7.3950 -1.2023 0.0000 O 0 0 6.2486 -1.8337 0.0000 N 0 0 5.7160 -1.2047 0.0000 C 0 0 5.9945 -0.4276 0.0000 C 0 0 5.4623 0.2028 0.0000 C 0 0 5.7422 0.9789 0.0000 C 0 0 6.5541 1.1246 0.0000 C 0 0 7.0864 0.4942 0.0000 C 0 0 6.8065 -0.2819 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 1 0 11 12 2 0 4 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 16 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 25 30 1 0 M END > 20587842 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 8.4394 -2.7886 0.0000 O 0 0 8.1034 -3.3566 0.0000 C 0 0 7.2780 -3.3477 0.0000 C 0 0 6.8727 -2.6286 0.0000 C 0 0 6.0473 -2.6195 0.0000 C 0 0 5.6412 -1.9015 0.0000 C 0 0 4.8163 -1.8942 0.0000 C 0 0 4.3974 -2.6049 0.0000 N 0 0 4.8036 -3.3230 0.0000 C 0 0 5.6285 -3.3303 0.0000 C 0 0 3.5721 -2.5992 0.0000 C 0 0 3.2462 -2.0253 0.0000 O 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3683 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 8.5087 -4.0756 0.0000 N 0 0 9.3340 -4.0847 0.0000 C 0 0 9.7393 -4.8037 0.0000 C 0 0 10.5528 -4.8896 0.0000 C 0 0 10.7143 -5.6986 0.0000 C 0 0 9.9948 -6.1023 0.0000 C 0 0 9.3886 -5.5427 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 10 1 0 8 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 16 21 1 0 21 22 2 0 14 22 1 0 2 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 25 29 1 0 M END > 20588710 > 1 $$$$ SciTegic03261213302D 28 31 0 0 1 0 999 V2000 3.2463 -2.0253 0.0000 O 0 0 3.5722 -2.5992 0.0000 C 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 4.3976 -2.6049 0.0000 N 0 0 4.8165 -1.8940 0.0000 C 0 0 5.6414 -1.9014 0.0000 C 0 0 6.0475 -2.6195 0.0000 C 0 0 5.6287 -3.3303 0.0000 C 0 0 6.0336 -4.0496 0.0000 C 0 0 5.6135 -4.7602 0.0000 N 0 0 6.0184 -5.4795 0.0000 S 0 0 6.6783 -5.4865 0.0000 O 0 0 6.3545 -4.9116 0.0000 O 0 0 5.5984 -6.1900 0.0000 C 0 0 4.7831 -6.2574 0.0000 C 0 0 4.6033 -7.0626 0.0000 C 0 0 5.3135 -7.4824 0.0000 C 0 0 5.9322 -6.9367 0.0000 S 0 0 4.8038 -3.3230 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 1 0 11 12 2 0 4 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 23 27 1 0 17 28 1 0 13 28 1 0 M END > 20589784 > 1 $$$$ SciTegic03261213302D 32 36 0 0 1 0 999 V2000 3.7990 -7.1303 0.0000 O 0 0 4.2378 -6.6379 0.0000 C 0 0 5.0455 -6.8054 0.0000 C 0 0 5.3048 -7.5891 0.0000 N 0 0 6.1619 -7.7384 0.0000 C 0 0 6.5546 -8.4997 0.0000 C 0 0 6.2030 -9.2447 0.0000 O 0 0 5.5387 -9.2875 0.0000 C 0 0 5.3899 -10.1946 0.0000 C 0 0 4.6141 -10.5395 0.0000 C 0 0 3.9400 -10.0417 0.0000 C 0 0 4.0415 -9.1988 0.0000 C 0 0 4.8646 -8.7897 0.0000 C 0 0 4.7144 -8.1702 0.0000 C 0 0 7.3794 -8.4853 0.0000 C 0 0 7.8332 -9.1675 0.0000 C 0 0 8.6246 -8.9364 0.0000 C 0 0 8.6495 -8.1122 0.0000 S 0 0 7.8733 -7.8340 0.0000 C 0 0 3.9785 -5.8548 0.0000 N 0 0 3.1707 -5.6871 0.0000 C 0 0 2.9114 -4.9040 0.0000 C 0 0 2.1036 -4.7365 0.0000 C 0 0 1.8444 -3.9533 0.0000 N 0 0 2.3296 -3.2938 0.0000 N 0 0 1.8493 -2.6420 0.0000 N 0 0 1.0673 -2.8917 0.0000 C 0 0 0.3562 -2.4701 0.0000 C 0 0 -0.3659 -2.8902 0.0000 C 0 0 -0.3667 -3.7119 0.0000 C 0 0 0.3544 -4.1337 0.0000 C 0 0 1.0664 -3.7135 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 13 14 1 0 4 14 1 0 6 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 15 19 2 0 2 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 24 32 1 0 27 32 1 0 M END > 20599744 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 4.4229 -5.3707 0.0000 O 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 4.9659 -8.8413 0.0000 O 0 0 3.9519 -8.0460 0.0000 N 0 0 3.4007 -8.6604 0.0000 C 0 0 2.5929 -8.4907 0.0000 C 0 0 2.0417 -9.1051 0.0000 C 0 0 1.2339 -8.9354 0.0000 C 0 0 0.6821 -9.5487 0.0000 C 0 0 -0.1250 -9.3775 0.0000 C 0 0 -0.3802 -8.5929 0.0000 C 0 0 0.1716 -7.9797 0.0000 C 0 0 0.9786 -8.1509 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 2 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 20 30 1 0 15 30 1 0 M END > 20601808 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 6.7684 -3.8918 0.0000 O 0 0 6.4431 -3.3175 0.0000 C 0 0 5.6287 -3.3303 0.0000 C 0 0 5.1982 -4.0214 0.0000 C 0 0 5.5684 -4.7592 0.0000 C 0 0 5.1150 -5.4489 0.0000 C 0 0 5.4851 -6.1867 0.0000 C 0 0 5.0331 -6.8768 0.0000 C 0 0 5.4045 -7.6134 0.0000 C 0 0 6.2282 -7.6601 0.0000 C 0 0 6.6804 -6.9701 0.0000 C 0 0 6.3089 -6.2334 0.0000 C 0 0 6.0475 -2.6195 0.0000 C 0 0 5.6415 -1.9014 0.0000 C 0 0 4.8165 -1.8941 0.0000 C 0 0 4.3976 -2.6049 0.0000 N 0 0 4.8038 -3.3230 0.0000 C 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 3 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 3 17 1 0 16 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 23 28 1 0 28 29 2 0 21 29 1 0 M END > 20604700 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 7.9252 -9.1363 0.0000 F 0 0 8.1223 -8.5065 0.0000 C 0 0 8.9274 -8.3263 0.0000 C 0 0 9.1739 -7.5390 0.0000 C 0 0 8.6153 -6.9319 0.0000 C 0 0 7.8103 -7.1121 0.0000 C 0 0 7.5637 -7.8994 0.0000 C 0 0 6.7579 -8.0780 0.0000 C 0 0 6.2009 -7.4709 0.0000 N 0 0 5.3811 -7.5631 0.0000 C 0 0 5.0518 -6.8144 0.0000 C 0 0 5.6491 -6.2555 0.0000 N 0 0 6.3665 -6.6628 0.0000 N 0 0 4.2436 -6.6470 0.0000 C 0 0 3.8048 -7.1399 0.0000 O 0 0 3.9839 -5.8635 0.0000 N 0 0 3.1757 -5.6961 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 9 13 1 0 11 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 M END > 20606422 > 1 $$$$ SciTegic03261213302D 27 30 0 0 1 0 999 V2000 3.2462 -2.0253 0.0000 O 0 0 3.5721 -2.5992 0.0000 C 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 4.3975 -2.6049 0.0000 N 0 0 4.8164 -1.8941 0.0000 C 0 0 5.6413 -1.9015 0.0000 C 0 0 6.0474 -2.6195 0.0000 O 0 0 5.6286 -3.3303 0.0000 C 0 0 6.0335 -4.0496 0.0000 C 0 0 5.6134 -4.7601 0.0000 C 0 0 6.0183 -5.4794 0.0000 C 0 0 5.5983 -6.1900 0.0000 C 0 0 6.0018 -6.9095 0.0000 C 0 0 5.5805 -7.6189 0.0000 C 0 0 4.7557 -7.6086 0.0000 C 0 0 4.3520 -6.8892 0.0000 C 0 0 4.7733 -6.1799 0.0000 C 0 0 4.8037 -3.3230 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 1 0 11 12 2 0 4 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 17 27 1 0 13 27 1 0 M END > 20609178 > 1 $$$$ SciTegic03261213302D 29 33 0 0 1 0 999 V2000 -2.8195 3.4414 0.0000 C 0 0 -3.0744 2.8326 0.0000 C 0 0 -3.8927 2.7281 0.0000 C 0 0 -4.2114 1.9671 0.0000 C 0 0 -4.8660 1.8834 0.0000 C 0 0 -3.7117 1.3107 0.0000 C 0 0 -2.8961 1.4153 0.0000 C 0 0 -2.5747 2.1761 0.0000 C 0 0 -2.3475 0.7986 0.0000 N 0 0 -1.5250 0.8789 0.0000 N 0 0 -1.2017 0.1359 0.0000 C 0 0 -1.8103 -0.4157 0.0000 C 0 0 -1.8021 -1.2428 0.0000 C 0 0 -2.5282 -1.6570 0.0000 C 0 0 -3.2399 -1.2453 0.0000 C 0 0 -3.2431 -0.4095 0.0000 C 0 0 -2.5221 -0.0041 0.0000 C 0 0 -1.0861 -1.6533 0.0000 N 0 0 -1.0831 -2.4787 0.0000 C 0 0 -1.6535 -2.8107 0.0000 O 0 0 -0.3670 -2.8893 0.0000 C 0 0 -0.3675 -3.7121 0.0000 C 0 0 0.3544 -4.1335 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0665 -2.8901 0.0000 C 0 0 0.3546 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 2 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 9 17 1 0 12 17 2 0 13 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 24 28 1 0 28 29 2 0 21 29 1 0 M END > 20616544 > 1 $$$$ SciTegic03261213302D 33 37 0 0 0 0 999 V2000 4.5888 -11.8286 0.0000 O 0 0 5.2344 -11.9654 0.0000 C 0 0 5.7863 -11.3515 0.0000 N 0 0 5.5311 -10.5666 0.0000 C 0 0 6.0817 -9.9522 0.0000 C 0 0 5.8250 -9.1682 0.0000 C 0 0 5.0176 -8.9985 0.0000 C 0 0 4.4670 -9.6128 0.0000 C 0 0 4.7237 -10.3969 0.0000 C 0 0 4.7596 -8.2144 0.0000 N 0 0 5.3092 -7.5992 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.4897 -12.7505 0.0000 C 0 0 5.0025 -13.4076 0.0000 C 0 0 5.4889 -14.0739 0.0000 C 0 0 6.2729 -13.8171 0.0000 C 0 0 6.2711 -12.9921 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 2 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 29 33 1 0 M END > 20621334 > 1 $$$$ SciTegic03261213302D 27 30 0 0 1 0 999 V2000 4.4339 -6.7463 0.0000 C 0 0 4.7709 -6.1789 0.0000 C 0 0 5.5959 -6.1890 0.0000 C 0 0 6.0171 -5.4797 0.0000 C 0 0 5.6135 -4.7602 0.0000 C 0 0 6.0336 -4.0496 0.0000 N 0 0 5.6287 -3.3303 0.0000 C 0 0 6.0474 -2.6195 0.0000 C 0 0 5.6414 -1.9015 0.0000 C 0 0 4.8165 -1.8941 0.0000 C 0 0 4.3975 -2.6049 0.0000 N 0 0 4.8037 -3.3230 0.0000 C 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 4.7885 -4.7500 0.0000 C 0 0 4.3673 -5.4594 0.0000 C 0 0 3.7073 -5.4512 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 18 23 1 0 23 24 2 0 16 24 1 0 5 25 1 0 25 26 2 0 2 26 1 0 26 27 1 0 M END > 20626420 > 1 $$$$ SciTegic03261213302D 24 27 0 0 1 0 999 V2000 -1.6539 -2.8128 0.0000 O 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.0881 -1.6547 0.0000 N 0 0 -1.8039 -1.2444 0.0000 C 0 0 -1.8063 -0.4194 0.0000 C 0 0 -1.0931 -0.0047 0.0000 O 0 0 -0.3774 -0.4150 0.0000 C 0 0 0.3371 -0.0016 0.0000 C 0 0 1.0525 -0.4132 0.0000 C 0 0 1.7672 -0.0010 0.0000 C 0 0 2.4815 -0.4138 0.0000 C 0 0 2.4811 -1.2388 0.0000 C 0 0 1.7665 -1.6510 0.0000 C 0 0 1.0522 -1.2382 0.0000 C 0 0 -0.3749 -1.2400 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 7 15 1 0 3 15 1 0 2 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 23 24 2 0 16 24 1 0 M END > 20628786 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 3.8034 -7.1383 0.0000 O 0 0 4.2422 -6.6456 0.0000 C 0 0 3.9826 -5.8624 0.0000 N 0 0 3.1747 -5.6951 0.0000 C 0 0 2.9152 -4.9120 0.0000 C 0 0 2.1072 -4.7447 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4691 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1329 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 5.0500 -6.8130 0.0000 C 0 0 5.3792 -7.5613 0.0000 C 0 0 6.1986 -7.4691 0.0000 N 0 0 6.7554 -8.0761 0.0000 C 0 0 7.5609 -7.8975 0.0000 C 0 0 8.1186 -8.5054 0.0000 N 0 0 8.9240 -8.3280 0.0000 C 0 0 9.4802 -8.9369 0.0000 C 0 0 9.2312 -9.7229 0.0000 O 0 0 8.4258 -9.9002 0.0000 C 0 0 7.8697 -9.2915 0.0000 C 0 0 6.3642 -6.6614 0.0000 N 0 0 5.6471 -6.2543 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 2 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 21 26 1 0 18 27 1 0 27 28 2 0 16 28 1 0 M END > 20629334 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 3.8048 -7.1400 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 3.9839 -5.8635 0.0000 N 0 0 3.1757 -5.6961 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.0519 -6.8145 0.0000 C 0 0 5.3126 -7.5972 0.0000 C 0 0 6.1208 -7.7628 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 7.3148 -7.2783 0.0000 O 0 0 6.4077 -6.3631 0.0000 N 0 0 6.9543 -5.7445 0.0000 C 0 0 6.6923 -4.9617 0.0000 C 0 0 7.2390 -4.3433 0.0000 C 0 0 6.9784 -3.5605 0.0000 C 0 0 7.5259 -2.9434 0.0000 C 0 0 8.3341 -3.1090 0.0000 C 0 0 8.5947 -3.8918 0.0000 C 0 0 8.0471 -4.5088 0.0000 N 0 0 5.5996 -6.1974 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 21 30 1 0 16 30 1 0 M END > 20630602 > 1 $$$$ SciTegic03261213302D 33 37 0 0 1 0 999 V2000 -5.9328 -3.8326 0.0000 C 0 0 -5.3583 -4.1572 0.0000 C 0 0 -5.3505 -4.9821 0.0000 C 0 0 -4.6322 -5.3879 0.0000 C 0 0 -3.9217 -4.9687 0.0000 C 0 0 -3.9294 -4.1438 0.0000 C 0 0 -4.6477 -3.7380 0.0000 C 0 0 -4.6537 -2.9126 0.0000 C 0 0 -3.9422 -2.4941 0.0000 N 0 0 -3.9470 -1.6692 0.0000 C 0 0 -3.2350 -1.2525 0.0000 C 0 0 -2.5181 -1.6607 0.0000 C 0 0 -1.8048 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 N 0 0 -0.3761 -1.2371 0.0000 C 0 0 -0.3813 -0.4116 0.0000 C 0 0 0.2822 0.0667 0.0000 C 0 0 0.0207 0.8492 0.0000 C 0 0 -0.8043 0.8424 0.0000 C 0 0 -1.0527 0.0557 0.0000 O 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.6539 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -2.5133 -2.4857 0.0000 C 0 0 -3.2253 -2.9024 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 16 20 1 0 14 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 26 30 1 0 30 31 2 0 23 31 1 0 12 32 1 0 32 33 1 0 9 33 1 0 M END > 20639736 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 3.2045 -6.0163 0.0000 F 0 0 3.5418 -5.4492 0.0000 C 0 0 3.2191 -4.8735 0.0000 F 0 0 2.8819 -5.4406 0.0000 F 0 0 4.3672 -5.4594 0.0000 C 0 0 4.7708 -6.1788 0.0000 C 0 0 5.5958 -6.1889 0.0000 C 0 0 6.0170 -5.4797 0.0000 C 0 0 5.6134 -4.7601 0.0000 C 0 0 4.7885 -4.7500 0.0000 C 0 0 6.0335 -4.0496 0.0000 C 0 0 6.6934 -4.0566 0.0000 O 0 0 5.6286 -3.3303 0.0000 C 0 0 6.0475 -2.6195 0.0000 C 0 0 5.6413 -1.9015 0.0000 C 0 0 4.8164 -1.8941 0.0000 C 0 0 4.3975 -2.6049 0.0000 N 0 0 4.8037 -3.3230 0.0000 C 0 0 3.5721 -2.5992 0.0000 C 0 0 3.2462 -2.0253 0.0000 O 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 17 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 24 29 1 0 29 30 2 0 22 30 1 0 M END > 20640044 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 4.4229 -5.3707 0.0000 O 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0512 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 4.9659 -8.8413 0.0000 O 0 0 3.9519 -8.0460 0.0000 N 0 0 3.4007 -8.6604 0.0000 C 0 0 2.5929 -8.4907 0.0000 C 0 0 2.0417 -9.1051 0.0000 N 0 0 1.2340 -8.9367 0.0000 C 0 0 0.6844 -9.5519 0.0000 C 0 0 0.9423 -10.3355 0.0000 O 0 0 1.7499 -10.5039 0.0000 C 0 0 2.2996 -9.8887 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 2 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 23 28 1 0 20 29 1 0 15 29 1 0 M END > 20643526 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 5.7512 0.8168 0.0000 C 0 0 6.0748 0.2416 0.0000 C 0 0 5.6547 -0.4688 0.0000 N 0 0 4.8295 -0.4584 0.0000 C 0 0 4.5064 0.1171 0.0000 C 0 0 6.0596 -1.1881 0.0000 C 0 0 6.8845 -1.1955 0.0000 N 0 0 7.2906 -1.9135 0.0000 C 0 0 6.8718 -2.6242 0.0000 C 0 0 6.0469 -2.6169 0.0000 C 0 0 5.6408 -1.8988 0.0000 C 0 0 4.8154 -1.8932 0.0000 C 0 0 4.3974 -2.6049 0.0000 N 0 0 3.5720 -2.5993 0.0000 C 0 0 3.2461 -2.0254 0.0000 O 0 0 3.1539 -3.3109 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9583 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1324 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3683 -2.8910 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 2 0 17 25 1 0 M END > 20643890 > 1 $$$$ SciTegic03261213302D 32 35 0 0 1 0 999 V2000 7.1342 -8.9274 0.0000 C 0 0 6.8121 -8.3513 0.0000 O 0 0 5.9868 -8.3395 0.0000 C 0 0 5.5654 -9.0487 0.0000 C 0 0 4.7406 -9.0385 0.0000 C 0 0 4.3369 -8.3191 0.0000 C 0 0 4.7582 -7.6098 0.0000 C 0 0 5.5831 -7.6200 0.0000 C 0 0 6.0032 -6.9093 0.0000 O 0 0 5.5984 -6.1900 0.0000 C 0 0 6.0184 -5.4795 0.0000 C 0 0 6.6783 -5.4866 0.0000 O 0 0 5.6135 -4.7602 0.0000 N 0 0 6.0336 -4.0496 0.0000 C 0 0 5.6287 -3.3303 0.0000 C 0 0 6.0474 -2.6195 0.0000 C 0 0 5.6414 -1.9015 0.0000 C 0 0 4.8165 -1.8941 0.0000 C 0 0 4.3975 -2.6049 0.0000 N 0 0 4.8037 -3.3230 0.0000 C 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 15 20 1 0 19 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 26 31 1 0 31 32 2 0 24 32 1 0 M END > 20644474 > 1 $$$$ SciTegic03261213302D 31 35 0 0 1 0 999 V2000 3.2463 -2.0252 0.0000 O 0 0 3.5722 -2.5992 0.0000 C 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 4.3976 -2.6049 0.0000 N 0 0 4.8157 -1.8931 0.0000 C 0 0 4.4088 -1.1749 0.0000 C 0 0 4.8255 -0.4629 0.0000 C 0 0 4.4174 0.2540 0.0000 C 0 0 3.5924 0.2590 0.0000 N 0 0 3.1756 -0.4529 0.0000 C 0 0 3.5838 -1.1699 0.0000 C 0 0 3.1841 0.9763 0.0000 C 0 0 3.5289 1.7181 0.0000 C 0 0 2.9184 2.2729 0.0000 C 0 0 2.2021 1.8635 0.0000 C 0 0 2.3700 1.0558 0.0000 C 0 0 4.8067 -3.3219 0.0000 C 0 0 5.6321 -3.3265 0.0000 C 0 0 6.1025 -3.9958 0.0000 C 0 0 6.8881 -3.7436 0.0000 C 0 0 6.8911 -2.9187 0.0000 C 0 0 6.1074 -2.6609 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 1 0 11 12 2 0 4 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 15 20 1 0 18 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 21 25 1 0 13 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 27 31 1 0 M END > 20646588 > 1 $$$$ SciTegic03261213302D 23 25 0 0 1 0 999 V2000 -3.8090 2.3820 0.0000 C 0 0 -3.2374 2.0528 0.0000 C 0 0 -2.6666 2.3834 0.0000 C 0 0 -3.2361 1.2278 0.0000 C 0 0 -2.5212 0.8160 0.0000 C 0 0 -2.5198 -0.0090 0.0000 C 0 0 -1.8050 -0.4209 0.0000 C 0 0 -1.8025 -1.2454 0.0000 C 0 0 -1.0871 -1.6556 0.0000 N 0 0 -0.3743 -1.2411 0.0000 C 0 0 -0.3768 -0.4165 0.0000 C 0 0 -1.0921 -0.0064 0.0000 O 0 0 -1.0829 -2.4806 0.0000 C 0 0 -1.6526 -2.8131 0.0000 O 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 1 0 22 23 2 0 15 23 1 0 M END > 20660454 > 1 $$$$ SciTegic03261213302D 27 30 0 0 1 0 999 V2000 3.9032 1.9058 0.0000 C 0 0 3.9061 1.2458 0.0000 O 0 0 3.1933 0.8295 0.0000 C 0 0 3.1959 0.0046 0.0000 C 0 0 2.4827 -0.4101 0.0000 C 0 0 1.7670 0.0002 0.0000 C 0 0 1.0525 -0.4132 0.0000 C 0 0 0.3371 -0.0017 0.0000 C 0 0 -0.3774 -0.4150 0.0000 C 0 0 -1.0931 -0.0048 0.0000 C 0 0 -1.8063 -0.4194 0.0000 C 0 0 -1.8038 -1.2444 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -0.3749 -1.2400 0.0000 C 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.6539 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1.7645 0.8252 0.0000 C 0 0 2.4777 1.2398 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 13 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 20 24 1 0 24 25 2 0 17 25 1 0 6 26 1 0 26 27 2 0 3 27 1 0 M END > 20664320 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 7.9252 -9.1363 0.0000 C 0 0 8.1223 -8.5065 0.0000 C 0 0 8.9274 -8.3263 0.0000 C 0 0 9.1739 -7.5390 0.0000 C 0 0 8.6153 -6.9319 0.0000 C 0 0 7.8103 -7.1121 0.0000 C 0 0 7.5637 -7.8994 0.0000 C 0 0 6.7579 -8.0780 0.0000 C 0 0 6.2009 -7.4709 0.0000 N 0 0 5.3811 -7.5631 0.0000 C 0 0 5.0518 -6.8144 0.0000 C 0 0 5.6491 -6.2555 0.0000 N 0 0 6.3665 -6.6628 0.0000 N 0 0 4.2436 -6.6470 0.0000 C 0 0 3.8048 -7.1399 0.0000 O 0 0 3.9839 -5.8635 0.0000 N 0 0 3.1757 -5.6961 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 9 13 1 0 11 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 M END > 20664474 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 3.8046 -7.1398 0.0000 O 0 0 4.2435 -6.6468 0.0000 C 0 0 3.9838 -5.8634 0.0000 N 0 0 3.1756 -5.6960 0.0000 C 0 0 2.9159 -4.9125 0.0000 C 0 0 2.1077 -4.7452 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4689 0.0000 C 0 0 -0.3672 -2.8898 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1331 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 5.0517 -6.8143 0.0000 C 0 0 5.3123 -7.5969 0.0000 C 0 0 6.1205 -7.7625 0.0000 C 0 0 6.6680 -7.1455 0.0000 C 0 0 7.3144 -7.2780 0.0000 O 0 0 6.4074 -6.3628 0.0000 N 0 0 6.9539 -5.7444 0.0000 C 0 0 6.6919 -4.9617 0.0000 C 0 0 7.2373 -4.3427 0.0000 C 0 0 6.9740 -3.5609 0.0000 C 0 0 6.1653 -3.3981 0.0000 C 0 0 5.6200 -4.0170 0.0000 C 0 0 5.8833 -4.7987 0.0000 N 0 0 5.5992 -6.1972 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 21 29 1 0 16 29 1 0 M END > 20668656 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 5.9908 0.0994 0.0000 C 0 0 5.6550 -0.4688 0.0000 N 0 0 4.9951 -0.4617 0.0000 C 0 0 6.0598 -1.1881 0.0000 C 0 0 6.8848 -1.1954 0.0000 N 0 0 7.2908 -1.9134 0.0000 C 0 0 6.8720 -2.6242 0.0000 C 0 0 6.0471 -2.6169 0.0000 C 0 0 5.6409 -1.8988 0.0000 C 0 0 4.8155 -1.8931 0.0000 C 0 0 4.3974 -2.6049 0.0000 N 0 0 3.5721 -2.5992 0.0000 C 0 0 3.2462 -2.0253 0.0000 O 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0676 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 17 22 1 0 22 23 2 0 15 23 1 0 M END > 20669494 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 5.4384 -12.5929 0.0000 C 0 0 5.2344 -11.9653 0.0000 N 0 0 4.5888 -11.8284 0.0000 C 0 0 5.7862 -11.3514 0.0000 C 0 0 6.4318 -11.4883 0.0000 O 0 0 5.5310 -10.5664 0.0000 C 0 0 6.0816 -9.9521 0.0000 C 0 0 5.8249 -9.1681 0.0000 C 0 0 5.0176 -8.9984 0.0000 C 0 0 4.4669 -9.6127 0.0000 C 0 0 4.7236 -10.3967 0.0000 C 0 0 4.7595 -8.2143 0.0000 N 0 0 5.3092 -7.5991 0.0000 C 0 0 5.0512 -6.8156 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 3.6940 -7.2623 0.0000 C 0 0 3.9520 -8.0459 0.0000 C 0 0 3.9840 -5.8635 0.0000 N 0 0 3.1757 -5.6961 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 22 30 1 0 25 30 1 0 M END > 20674008 > 1 $$$$ SciTegic03261213302D 31 35 0 0 1 0 999 V2000 8.4121 -5.6478 0.0000 C 0 0 8.0752 -6.2153 0.0000 C 0 0 8.4791 -6.9347 0.0000 C 0 0 8.0580 -7.6442 0.0000 C 0 0 7.2330 -7.6343 0.0000 C 0 0 6.8293 -6.9149 0.0000 C 0 0 7.2502 -6.2053 0.0000 C 0 0 6.8450 -5.4862 0.0000 N 0 0 7.2650 -4.7761 0.0000 C 0 0 6.8600 -4.0574 0.0000 C 0 0 6.0351 -4.0487 0.0000 N 0 0 5.6151 -4.7589 0.0000 C 0 0 6.0201 -5.4777 0.0000 C 0 0 5.6287 -3.3303 0.0000 C 0 0 6.0475 -2.6195 0.0000 C 0 0 5.6414 -1.9014 0.0000 C 0 0 4.8165 -1.8941 0.0000 C 0 0 4.3976 -2.6049 0.0000 N 0 0 4.8038 -3.3230 0.0000 C 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 11 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 25 30 1 0 30 31 2 0 23 31 1 0 M END > 20674746 > 1 $$$$ SciTegic03261213302D 32 35 0 0 1 0 999 V2000 4.9381 -6.1828 0.0000 C 0 0 5.5979 -6.1898 0.0000 N 0 0 6.0028 -6.9091 0.0000 C 0 0 5.5828 -7.6196 0.0000 C 0 0 5.9876 -8.3388 0.0000 C 0 0 5.5688 -9.0496 0.0000 C 0 0 5.9749 -9.7675 0.0000 C 0 0 6.7998 -9.7749 0.0000 C 0 0 7.2186 -9.0642 0.0000 C 0 0 6.8125 -8.3462 0.0000 N 0 0 6.0180 -5.4793 0.0000 C 0 0 6.6778 -5.4863 0.0000 O 0 0 5.6131 -4.7600 0.0000 C 0 0 6.0331 -4.0496 0.0000 C 0 0 5.6283 -3.3303 0.0000 C 0 0 6.0471 -2.6196 0.0000 C 0 0 5.6410 -1.9016 0.0000 C 0 0 4.8161 -1.8942 0.0000 C 0 0 4.3973 -2.6049 0.0000 N 0 0 4.8034 -3.3230 0.0000 C 0 0 3.5719 -2.5993 0.0000 C 0 0 3.2460 -2.0254 0.0000 O 0 0 3.1539 -3.3109 0.0000 C 0 0 2.3298 -3.3054 0.0000 N 0 0 1.8503 -3.9583 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1324 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3683 -2.8910 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 2 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 15 20 1 0 19 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 26 31 1 0 31 32 2 0 24 32 1 0 M END > 20677662 > 1 $$$$ SciTegic03261213302D 29 33 0 0 1 0 999 V2000 3.2355 -2.0233 0.0000 O 0 0 3.5622 -2.5967 0.0000 C 0 0 3.1454 -3.3091 0.0000 C 0 0 2.3199 -3.3047 0.0000 N 0 0 1.8515 -3.9586 0.0000 N 0 0 1.0687 -3.7098 0.0000 C 0 0 0.3578 -4.1326 0.0000 C 0 0 -0.3651 -3.7130 0.0000 C 0 0 -0.3670 -2.8909 0.0000 C 0 0 0.3538 -2.4680 0.0000 C 0 0 1.0668 -2.8875 0.0000 C 0 0 1.8484 -2.6350 0.0000 N 0 0 4.3877 -2.6012 0.0000 N 0 0 4.8055 -1.8897 0.0000 C 0 0 5.6305 -1.8958 0.0000 C 0 0 6.0376 -2.6133 0.0000 C 0 0 5.6199 -3.3247 0.0000 C 0 0 4.7949 -3.3187 0.0000 C 0 0 6.0259 -4.0435 0.0000 N 0 0 5.6070 -4.7547 0.0000 C 0 0 6.0108 -5.4722 0.0000 C 0 0 5.5826 -6.1857 0.0000 C 0 0 4.7593 -6.1765 0.0000 C 0 0 4.3399 -6.8851 0.0000 O 0 0 3.5165 -6.8760 0.0000 C 0 0 3.1126 -6.1584 0.0000 C 0 0 3.5321 -5.4498 0.0000 O 0 0 4.3554 -5.4590 0.0000 C 0 0 4.7748 -4.7504 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 1 0 11 12 2 0 4 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 23 28 1 0 28 29 2 0 20 29 1 0 M END > 20680748 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 3.8048 -7.1399 0.0000 O 0 0 4.2437 -6.6470 0.0000 C 0 0 3.9840 -5.8635 0.0000 N 0 0 3.1757 -5.6961 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 5.0519 -6.8145 0.0000 C 0 0 5.3811 -7.5632 0.0000 C 0 0 6.2009 -7.4710 0.0000 N 0 0 6.7581 -8.0781 0.0000 C 0 0 7.5638 -7.8995 0.0000 C 0 0 8.1225 -8.5066 0.0000 C 0 0 8.9275 -8.3263 0.0000 C 0 0 9.1740 -7.5391 0.0000 C 0 0 8.6154 -6.9321 0.0000 C 0 0 7.8104 -7.1122 0.0000 C 0 0 6.3666 -6.6628 0.0000 N 0 0 5.6492 -6.2555 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 2 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 20 25 1 0 18 26 1 0 26 27 2 0 16 27 1 0 M END > 20685194 > 1 $$$$ SciTegic03261213302D 27 30 0 0 1 0 999 V2000 3.5076 1.5414 0.0000 F 0 0 3.1765 0.9706 0.0000 C 0 0 2.3516 0.9722 0.0000 C 0 0 1.9376 0.2586 0.0000 C 0 0 2.3487 -0.4566 0.0000 C 0 0 3.1736 -0.4583 0.0000 C 0 0 3.5877 0.2553 0.0000 C 0 0 4.4131 0.2520 0.0000 C 0 0 4.8233 -0.4642 0.0000 N 0 0 5.6483 -0.4687 0.0000 C 0 0 6.0569 -1.1854 0.0000 C 0 0 5.6405 -1.8976 0.0000 C 0 0 4.8156 -1.8931 0.0000 C 0 0 4.4070 -1.1764 0.0000 C 0 0 4.3975 -2.6049 0.0000 N 0 0 3.5721 -2.5992 0.0000 C 0 0 3.2462 -2.0253 0.0000 O 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 13 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 2 0 19 27 1 0 M END > 20688040 > 1 $$$$ SciTegic03261213302D 27 30 0 0 1 0 999 V2000 8.1803 -3.2170 0.0000 C 0 0 8.5182 -2.6500 0.0000 O 0 0 8.1159 -1.9294 0.0000 C 0 0 8.5370 -1.2201 0.0000 C 0 0 8.1334 -0.5005 0.0000 C 0 0 7.3085 -0.4904 0.0000 C 0 0 6.8873 -1.1997 0.0000 C 0 0 6.0618 -1.1912 0.0000 C 0 0 5.6413 -1.9015 0.0000 C 0 0 4.8164 -1.8941 0.0000 C 0 0 4.3975 -2.6049 0.0000 N 0 0 4.8037 -3.3230 0.0000 C 0 0 5.6286 -3.3303 0.0000 C 0 0 6.0475 -2.6195 0.0000 O 0 0 3.5721 -2.5992 0.0000 C 0 0 3.2462 -2.0253 0.0000 O 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 7.2909 -1.9191 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 11 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 2 0 18 26 1 0 7 27 2 0 3 27 1 0 M END > 20702466 > 1 $$$$ SciTegic03261213302D 28 31 0 0 1 0 999 V2000 3.6881 -6.8785 0.0000 C 0 0 4.3480 -6.8877 0.0000 C 0 0 4.6698 -7.4638 0.0000 C 0 0 4.7709 -6.1789 0.0000 C 0 0 5.5959 -6.1890 0.0000 C 0 0 6.0171 -5.4797 0.0000 C 0 0 5.6135 -4.7602 0.0000 C 0 0 6.0336 -4.0496 0.0000 N 0 0 5.6287 -3.3303 0.0000 C 0 0 6.0474 -2.6195 0.0000 C 0 0 5.6414 -1.9015 0.0000 C 0 0 4.8165 -1.8941 0.0000 C 0 0 4.3975 -2.6049 0.0000 N 0 0 4.8037 -3.3230 0.0000 C 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 4.7885 -4.7500 0.0000 C 0 0 4.3673 -5.4594 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 13 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 2 0 18 26 1 0 7 27 1 0 27 28 2 0 4 28 1 0 M END > 20719686 > 1 $$$$ SciTegic03261213302D 30 34 0 0 1 0 999 V2000 1.9067 2.3958 0.0000 C 0 0 2.4782 2.0656 0.0000 C 0 0 3.1928 2.4781 0.0000 C 0 0 3.9071 2.0655 0.0000 C 0 0 3.9070 1.2405 0.0000 C 0 0 3.1925 0.8281 0.0000 C 0 0 2.4780 1.2406 0.0000 C 0 0 1.7638 0.8269 0.0000 N 0 0 1.0488 1.2383 0.0000 C 0 0 0.3349 0.8248 0.0000 C 0 0 0.3361 -0.0002 0.0000 N 0 0 1.0512 -0.4116 0.0000 C 0 0 1.7651 0.0019 0.0000 C 0 0 -0.3774 -0.4150 0.0000 C 0 0 -1.0931 -0.0047 0.0000 C 0 0 -1.8063 -0.4194 0.0000 C 0 0 -1.8038 -1.2444 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -0.3749 -1.2400 0.0000 C 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.6539 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 11 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 25 29 1 0 29 30 2 0 22 30 1 0 M END > 20720640 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 8.6971 -0.2591 0.0000 C 0 0 8.2547 -0.7464 0.0000 C 0 0 7.4496 -0.5722 0.0000 C 0 0 6.8870 -1.2335 0.0000 C 0 0 6.0335 -1.1855 0.0000 N 0 0 5.6174 -1.8967 0.0000 C 0 0 4.7942 -1.8924 0.0000 C 0 0 4.3783 -2.6029 0.0000 N 0 0 3.5551 -2.5985 0.0000 C 0 0 3.2292 -2.0267 0.0000 O 0 0 3.1393 -3.3090 0.0000 C 0 0 2.3161 -3.3047 0.0000 N 0 0 1.8490 -3.9569 0.0000 N 0 0 1.0683 -3.7086 0.0000 C 0 0 0.3592 -4.1303 0.0000 C 0 0 -0.3618 -3.7120 0.0000 C 0 0 -0.3637 -2.8920 0.0000 C 0 0 0.3554 -2.4702 0.0000 C 0 0 1.0664 -2.8887 0.0000 C 0 0 1.8459 -2.6367 0.0000 N 0 0 5.5712 -0.5057 0.0000 C 0 0 5.8709 0.0870 0.0000 C 0 0 5.1665 0.6746 0.0000 C 0 0 5.2630 1.5162 0.0000 C 0 0 4.6061 2.0122 0.0000 O 0 0 4.6868 2.6654 0.0000 C 0 0 6.0325 1.8435 0.0000 C 0 0 6.7057 1.3293 0.0000 C 0 0 6.6404 0.4143 0.0000 C 0 0 7.2491 0.2297 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 14 19 1 0 19 20 2 0 12 20 1 0 5 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 24 27 2 0 27 28 1 0 28 29 2 0 22 29 1 0 29 30 1 0 3 30 1 0 M END > 20720990 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 4.4228 -5.3706 0.0000 O 0 0 3.9838 -5.8635 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 2.9160 -4.9126 0.0000 C 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2436 -6.6470 0.0000 C 0 0 5.0511 -6.8155 0.0000 C 0 0 5.3090 -7.5990 0.0000 C 0 0 4.7594 -8.2142 0.0000 C 0 0 4.9657 -8.8410 0.0000 O 0 0 3.9518 -8.0457 0.0000 N 0 0 3.4006 -8.6602 0.0000 C 0 0 2.5928 -8.4905 0.0000 C 0 0 2.0416 -9.1048 0.0000 C 0 0 1.2338 -8.9351 0.0000 N 0 0 0.6821 -9.5484 0.0000 C 0 0 -0.1249 -9.3772 0.0000 C 0 0 -0.3801 -8.5927 0.0000 O 0 0 0.1717 -7.9795 0.0000 C 0 0 0.9786 -8.1506 0.0000 C 0 0 3.6939 -7.2622 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 2 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 24 29 1 0 20 30 1 0 15 30 1 0 M END > 20721042 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 10.1752 -6.7269 0.0000 C 0 0 9.9789 -7.3571 0.0000 O 0 0 9.1739 -7.5390 0.0000 C 0 0 8.9274 -8.3263 0.0000 C 0 0 8.1223 -8.5065 0.0000 C 0 0 7.5637 -7.8994 0.0000 C 0 0 6.7579 -8.0780 0.0000 C 0 0 6.2009 -7.4709 0.0000 N 0 0 5.3811 -7.5631 0.0000 C 0 0 5.0518 -6.8144 0.0000 C 0 0 5.6491 -6.2555 0.0000 N 0 0 6.3665 -6.6628 0.0000 N 0 0 4.2436 -6.6470 0.0000 C 0 0 3.8048 -7.1399 0.0000 O 0 0 3.9839 -5.8635 0.0000 N 0 0 3.1757 -5.6961 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 7.8103 -7.1121 0.0000 C 0 0 8.6153 -6.9319 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 8 12 1 0 10 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 6 28 1 0 28 29 2 0 3 29 1 0 M END > 20723362 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 8.3841 -8.2296 0.0000 C 0 0 7.7373 -8.0980 0.0000 O 0 0 7.4749 -7.3153 0.0000 C 0 0 8.0224 -6.6982 0.0000 C 0 0 7.7618 -5.9156 0.0000 C 0 0 6.9537 -5.7499 0.0000 C 0 0 6.4061 -6.3670 0.0000 C 0 0 6.6667 -7.1498 0.0000 C 0 0 6.1176 -7.7661 0.0000 C 0 0 5.3092 -7.5992 0.0000 N 0 0 5.0512 -6.8156 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 4.9659 -8.8413 0.0000 O 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 15 16 2 0 12 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 22 30 1 0 25 30 1 0 M END > 20724702 > 1 $$$$ SciTegic03261213302D 28 31 0 0 1 0 999 V2000 10.0981 0.0822 0.0000 F 0 0 9.4937 -0.1830 0.0000 C 0 0 9.4030 -1.0030 0.0000 C 0 0 8.6475 -1.3344 0.0000 C 0 0 7.9827 -0.8459 0.0000 C 0 0 7.2262 -1.1759 0.0000 C 0 0 6.5617 -0.6861 0.0000 C 0 0 5.8064 -1.0157 0.0000 N 0 0 5.6305 -1.8217 0.0000 C 0 0 4.8157 -1.8931 0.0000 C 0 0 4.4781 -1.1480 0.0000 C 0 0 5.0942 -0.5994 0.0000 C 0 0 5.0287 0.0575 0.0000 O 0 0 4.3976 -2.6049 0.0000 N 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 8.0735 -0.0258 0.0000 C 0 0 8.8289 0.3056 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 8 12 1 0 12 13 2 0 10 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 2 0 18 26 1 0 5 27 1 0 27 28 2 0 2 28 1 0 M END > 20734332 > 1 $$$$ SciTegic03261213302D 30 34 0 0 0 0 999 V2000 3.8033 -7.1381 0.0000 O 0 0 4.2420 -6.6454 0.0000 C 0 0 3.9824 -5.8623 0.0000 N 0 0 3.1746 -5.6950 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 5.0498 -6.8128 0.0000 C 0 0 5.3051 -7.5945 0.0000 C 0 0 6.1219 -7.7702 0.0000 C 0 0 6.6673 -7.1489 0.0000 C 0 0 7.4882 -7.1440 0.0000 N 0 0 7.7366 -6.3563 0.0000 C 0 0 7.0768 -5.8867 0.0000 O 0 0 6.4118 -6.3679 0.0000 C 0 0 5.6046 -6.1891 0.0000 C 0 0 8.5189 -6.0942 0.0000 C 0 0 8.7424 -5.3033 0.0000 C 0 0 9.5418 -5.1013 0.0000 C 0 0 10.1165 -5.6925 0.0000 C 0 0 9.8917 -6.4859 0.0000 C 0 0 9.0922 -6.6880 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 2 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 19 23 1 0 23 24 2 0 16 24 1 0 21 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 25 30 1 0 M END > 20737282 > 1 $$$$ SciTegic03261213302D 32 36 0 0 0 0 999 V2000 3.8062 -7.1397 0.0000 O 0 0 4.2460 -6.6460 0.0000 C 0 0 3.9861 -5.8609 0.0000 N 0 0 3.1763 -5.6930 0.0000 C 0 0 2.9163 -4.9079 0.0000 C 0 0 2.1066 -4.7400 0.0000 C 0 0 1.8466 -3.9549 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8516 -2.6403 0.0000 N 0 0 1.0677 -2.8907 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3699 -3.7130 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 5.0544 -6.8137 0.0000 C 0 0 5.3959 -7.5664 0.0000 C 0 0 6.2091 -7.4654 0.0000 C 0 0 6.7680 -8.0749 0.0000 C 0 0 7.5755 -7.8961 0.0000 O 0 0 8.1344 -8.5056 0.0000 C 0 0 8.9402 -8.3285 0.0000 C 0 0 9.4986 -8.9475 0.0000 C 0 0 9.2490 -9.7338 0.0000 C 0 0 9.8053 -10.3430 0.0000 C 0 0 9.5557 -11.1293 0.0000 C 0 0 8.7499 -11.3063 0.0000 C 0 0 8.1936 -10.6972 0.0000 C 0 0 8.4432 -9.9108 0.0000 C 0 0 7.8869 -9.3017 0.0000 C 0 0 6.3834 -6.6646 0.0000 O 0 0 5.6647 -6.2563 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 2 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 24 29 1 0 29 30 2 0 21 30 1 0 18 31 1 0 31 32 1 0 16 32 2 0 M END > 20737490 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 7.3150 -7.2784 0.0000 Cl 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 5 21 1 0 21 22 2 0 2 22 1 0 M END > 20849053 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -3.9377 -4.2776 0.0000 C 0 0 -3.9415 -4.9376 0.0000 O 0 0 -3.2292 -5.3547 0.0000 C 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 19 20 2 0 12 20 1 0 20 21 1 0 16 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 M END > 20926417 > 1 $$$$ SciTegic03261213302D 32 35 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2605 1.2135 0.0000 C 0 0 -3.9712 0.7944 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 -4.6906 1.1991 0.0000 N 0 3 -5.2587 0.8630 0.0000 O 0 0 -4.6978 1.8590 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 24 27 1 0 27 28 2 0 27 29 1 0 15 30 2 0 30 31 1 0 12 31 1 0 31 32 2 0 10 32 1 0 M CHG 2 27 1 29 -1 M END > 21026499 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 -3.8129 -0.1034 0.0000 F 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 11 19 2 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 M END > 21971621 > 1 $$$$ SciTegic03261213302D 32 35 0 0 0 0 999 V2000 -4.5332 1.1328 0.0000 C 0 0 -3.9601 0.8054 0.0000 C 0 0 -3.9558 -0.0200 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.9451 -1.6733 0.0000 N 0 3 -3.9399 -2.3333 0.0000 O 0 0 -4.5193 -1.3481 0.0000 O 0 5 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.6229 -3.4596 0.0000 O 0 0 5.9119 -4.0530 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 7 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 19 23 1 0 23 24 1 0 16 24 2 0 21 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 28 31 1 0 31 32 2 0 25 32 1 0 M CHG 2 10 1 12 -1 M END > 21971857 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 5.9947 -2.9615 0.0000 C 0 0 5.6211 -3.5057 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 Cl 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 S 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2605 1.2135 0.0000 C 0 0 -3.9712 0.7944 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 6 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 15 27 2 0 27 28 1 0 12 28 1 0 28 29 2 0 10 29 1 0 M END > 21972829 > 1 $$$$ SciTegic03261213302D 19 21 0 0 0 0 999 V2000 -0.5178 -1.3225 0.0000 C 0 0 -1.0876 -1.6552 0.0000 N 0 0 -1.8042 -1.2458 0.0000 C 0 0 -1.8084 -0.4205 0.0000 C 0 0 -2.4771 0.0502 0.0000 C 0 0 -2.2246 0.8354 0.0000 C 0 0 -1.3999 0.8379 0.0000 S 0 0 -1.1426 0.0543 0.0000 C 0 0 -1.0834 -2.4804 0.0000 C 0 0 -1.6533 -2.8129 0.0000 O 0 0 -0.3670 -2.8898 0.0000 C 0 0 -0.3672 -3.7118 0.0000 C 0 0 0.3545 -4.1330 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 1.8483 -3.9629 0.0000 N 0 0 2.3296 -3.2914 0.0000 N 0 0 1.8486 -2.6397 0.0000 N 0 0 1.0666 -2.8902 0.0000 C 0 0 0.3549 -2.4690 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 4 8 2 0 2 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 14 18 1 0 18 19 2 0 11 19 1 0 M END > 23695109 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 3.7192 -7.1112 0.0000 C 0 0 3.0645 -7.0279 0.0000 O 0 0 2.7448 -6.2669 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 N 0 3 -1.6546 -2.8176 0.0000 O 0 0 -1.0911 -1.8231 0.0000 O 0 5 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 14 18 1 0 18 19 2 0 18 20 1 0 M CHG 2 18 1 20 -1 M END > 23739312 > 1 $$$$ SciTegic03261213302D 23 25 0 0 1 0 999 V2000 4.5018 -1.3125 0.0000 C 0 0 4.8288 -1.8884 0.0000 C 0 0 4.4093 -2.6026 0.0000 N 0 0 3.5812 -2.5969 0.0000 C 0 0 3.2542 -2.0210 0.0000 O 0 0 3.1617 -3.3110 0.0000 C 0 0 2.3349 -3.3054 0.0000 N 0 0 1.8535 -3.9606 0.0000 N 0 0 1.0681 -3.7110 0.0000 C 0 0 0.3548 -4.1353 0.0000 C 0 0 -0.3706 -3.7145 0.0000 C 0 0 -0.3727 -2.8895 0.0000 C 0 0 0.3507 -2.4653 0.0000 C 0 0 1.0661 -2.8860 0.0000 C 0 0 1.8502 -2.6326 0.0000 N 0 0 5.6570 -1.8941 0.0000 C 0 0 6.1373 -1.2287 0.0000 C 0 0 5.9346 -0.5983 0.0000 C 0 0 6.9224 -1.4915 0.0000 N 0 0 6.9149 -2.3192 0.0000 N 0 0 7.4473 -2.7132 0.0000 C 0 0 6.1255 -2.5679 0.0000 C 0 0 5.9115 -3.1947 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 9 14 1 0 14 15 2 0 7 15 1 0 2 16 1 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 1 0 20 22 1 0 16 22 2 0 22 23 1 0 M END > 23807513 > 1 $$$$ SciTegic03261213302D 27 30 0 0 1 0 999 V2000 6.1428 1.6276 0.0000 C 0 0 5.8847 1.0202 0.0000 N 0 0 6.2818 0.4931 0.0000 C 0 0 5.0653 0.9195 0.0000 C 0 0 4.6682 1.4466 0.0000 O 0 0 4.7430 0.1610 0.0000 C 0 0 3.9394 -0.0259 0.0000 C 0 0 3.8690 -0.8479 0.0000 C 0 0 4.6238 -1.1558 0.0000 C 0 0 5.1691 -0.5454 0.0000 S 0 0 4.8766 -1.9416 0.0000 C 0 0 5.6588 -2.2036 0.0000 C 0 0 5.6515 -3.0285 0.0000 C 0 0 4.8647 -3.2764 0.0000 C 0 0 4.3977 -2.6049 0.0000 N 0 0 3.5723 -2.5992 0.0000 C 0 0 3.2464 -2.0252 0.0000 O 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 6 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 11 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 2 0 19 27 1 0 M END > 23807945 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 4.9657 -8.8410 0.0000 C 0 0 4.7594 -8.2142 0.0000 C 0 0 3.9518 -8.0457 0.0000 N 0 0 3.6939 -7.2622 0.0000 C 0 0 4.2436 -6.6470 0.0000 C 0 0 3.9838 -5.8635 0.0000 C 0 0 4.4228 -5.3706 0.0000 O 0 0 3.1757 -5.6961 0.0000 N 0 0 2.9160 -4.9126 0.0000 C 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.0511 -6.8155 0.0000 C 0 0 5.4908 -6.3233 0.0000 C 0 0 5.3090 -7.5990 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 5 20 1 0 20 21 1 0 20 22 2 0 2 22 1 0 M END > 23809081 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 6.0996 -4.7032 0.0000 C 0 0 6.0395 -5.3600 0.0000 C 0 0 5.2920 -5.7056 0.0000 N 0 0 4.5706 -5.3033 0.0000 N 0 0 3.9774 -5.8545 0.0000 C 0 0 3.1708 -5.6873 0.0000 N 0 0 2.9115 -4.9041 0.0000 C 0 0 3.3503 -4.4115 0.0000 O 0 0 2.1037 -4.7365 0.0000 C 0 0 1.8444 -3.9533 0.0000 N 0 0 2.3296 -3.2939 0.0000 N 0 0 1.8493 -2.6420 0.0000 N 0 0 1.0673 -2.8916 0.0000 C 0 0 0.3561 -2.4700 0.0000 C 0 0 -0.3658 -2.8902 0.0000 C 0 0 -0.3668 -3.7120 0.0000 C 0 0 0.3544 -4.1336 0.0000 C 0 0 1.0664 -3.7135 0.0000 C 0 0 4.3144 -6.6031 0.0000 C 0 0 3.9762 -7.3575 0.0000 C 0 0 4.4756 -8.0271 0.0000 C 0 0 5.2922 -7.9347 0.0000 C 0 0 5.6292 -7.1703 0.0000 C 0 0 5.1309 -6.5107 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 5 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 3 24 1 0 19 24 1 0 M END > 23811757 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 3.2451 -2.0259 0.0000 O 0 0 3.5708 -2.5996 0.0000 C 0 0 3.1529 -3.3109 0.0000 C 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8498 -3.9581 0.0000 N 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3570 -4.1321 0.0000 C 0 0 -0.3657 -3.7129 0.0000 C 0 0 -0.3677 -2.8911 0.0000 C 0 0 0.3529 -2.4685 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.8466 -2.6351 0.0000 N 0 0 4.3957 -2.6053 0.0000 N 0 0 4.8136 -1.8938 0.0000 C 0 0 5.6386 -1.8995 0.0000 C 0 0 6.0564 -1.1881 0.0000 C 0 0 6.8708 -1.1168 0.0000 O 0 0 7.0467 -0.3111 0.0000 C 0 0 6.3348 0.1050 0.0000 C 0 0 5.7191 -0.4434 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 1 0 11 12 2 0 4 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 16 20 2 0 M END > 23812503 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 4.4211 -5.3696 0.0000 O 0 0 3.9824 -5.8623 0.0000 C 0 0 3.1746 -5.6950 0.0000 N 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 4.2420 -6.6454 0.0000 N 0 0 5.0498 -6.8128 0.0000 C 0 0 5.3789 -7.5611 0.0000 N 0 0 6.1983 -7.4689 0.0000 C 0 0 6.3638 -6.6612 0.0000 N 0 0 5.6468 -6.2541 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 2 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 16 20 2 0 M END > 23812725 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 2.7360 -6.1876 0.0000 O 0 0 3.1746 -5.6949 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.9824 -5.8623 0.0000 N 0 0 4.2420 -6.6454 0.0000 C 0 0 5.0498 -6.8128 0.0000 C 0 0 5.3788 -7.5611 0.0000 N 0 0 6.1983 -7.4689 0.0000 C 0 0 6.3638 -6.6612 0.0000 C 0 0 5.6467 -6.2541 0.0000 S 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 16 20 1 0 M END > 23813927 > 1 $$$$ SciTegic03261213302D 29 33 0 0 0 0 999 V2000 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 5.6005 -6.1950 0.0000 N 0 0 5.3398 -5.4122 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 6.4090 -6.3607 0.0000 C 0 0 6.6709 -7.1430 0.0000 C 0 0 7.4794 -7.3074 0.0000 C 0 0 8.0260 -6.6894 0.0000 C 0 0 7.7641 -5.9071 0.0000 C 0 0 6.9557 -5.7428 0.0000 C 0 0 8.8348 -6.8539 0.0000 N 0 0 9.1664 -7.6017 0.0000 C 0 0 9.9860 -7.5069 0.0000 C 0 0 10.1490 -6.6981 0.0000 N 0 0 9.4303 -6.2932 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 1 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 22 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 25 29 1 0 M END > 23814231 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0829 -2.4785 0.0000 C 0 0 -1.8256 -2.8216 0.0000 C 0 0 -2.3788 -2.2097 0.0000 C 0 0 -1.9679 -1.4943 0.0000 N 0 0 -2.3030 -0.7415 0.0000 C 0 0 -1.8183 -0.0734 0.0000 C 0 0 -1.1619 -0.1423 0.0000 O 0 0 -2.1540 0.6807 0.0000 N 0 0 -1.6692 1.3488 0.0000 C 0 0 -0.8512 1.3379 0.0000 C 0 0 -0.5953 2.1221 0.0000 C 0 0 0.0327 2.3252 0.0000 C 0 0 -1.2620 2.6080 0.0000 N 0 0 -1.9302 2.1240 0.0000 N 0 0 -2.5587 2.3251 0.0000 C 0 0 -1.1605 -1.6642 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 21 26 1 0 26 27 1 0 16 28 1 0 13 28 2 0 M END > 23815431 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 8.7249 -3.0142 0.0000 C 0 0 8.0808 -3.1584 0.0000 C 0 0 7.8339 -3.9461 0.0000 C 0 0 7.0298 -4.1262 0.0000 N 0 0 6.4118 -3.5797 0.0000 N 0 0 5.7011 -3.9984 0.0000 C 0 0 5.8877 -4.7949 0.0000 C 0 0 6.7009 -4.8827 0.0000 C 0 0 7.0326 -5.4534 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 4.2448 -6.6464 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5317 -5.2465 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 14 27 2 0 10 27 1 0 M END > 23815711 > 1 $$$$ SciTegic03261213302D 22 25 0 0 1 0 999 V2000 -1.6539 -2.8128 0.0000 O 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.0881 -1.6547 0.0000 N 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.8091 -0.4198 0.0000 C 0 0 -2.2236 0.2431 0.0000 C 0 0 -1.3987 0.2456 0.0000 C 0 0 -0.3761 -1.2371 0.0000 C 0 0 -0.3813 -0.4116 0.0000 C 0 0 0.2822 0.0667 0.0000 C 0 0 0.0207 0.8492 0.0000 C 0 0 -0.8043 0.8424 0.0000 C 0 0 -1.0527 0.0557 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 7 1 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 9 13 1 0 2 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 17 21 1 0 21 22 2 0 14 22 1 0 M END > 23815729 > 1 $$$$ SciTegic03261213302D 19 21 0 0 1 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -1.0855 -2.4832 0.0000 C 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5156 -2.4962 0.0000 C 0 0 -3.2259 -2.9158 0.0000 C 0 0 -3.2177 -3.7407 0.0000 C 0 0 -2.4991 -4.1461 0.0000 C 0 0 -2.4892 -4.9714 0.0000 C 0 0 -1.9139 -5.2949 0.0000 O 0 0 -1.7889 -3.7265 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 9 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 2 19 1 0 5 19 1 0 M END > 23816682 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 -0.5130 -5.2802 0.0000 C 0 0 -1.0834 -4.9489 0.0000 N 0 0 -1.7988 -5.3598 0.0000 C 0 0 -1.8012 -6.1848 0.0000 C 0 0 -2.4687 -6.6569 0.0000 O 0 0 -2.2146 -7.4413 0.0000 N 0 0 -1.3900 -7.4420 0.0000 C 0 0 -1.1346 -6.6580 0.0000 C 0 0 -1.0811 -4.1239 0.0000 C 0 0 -1.6515 -3.7926 0.0000 O 0 0 -0.3657 -3.7129 0.0000 C 0 0 -0.3677 -2.8911 0.0000 C 0 0 0.3529 -2.4685 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3570 -4.1321 0.0000 C 0 0 1.8498 -3.9581 0.0000 N 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8466 -2.6351 0.0000 N 0 0 2.0522 -2.0084 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 4 8 2 0 2 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 14 19 1 0 19 20 1 0 M END > 23816748 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 4.9659 -8.8413 0.0000 F 0 0 4.7596 -8.2144 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.4910 -6.3235 0.0000 F 0 0 5.3092 -7.5992 0.0000 C 0 0 5.9553 -7.7340 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 5 20 1 0 20 21 1 0 20 22 2 0 2 22 1 0 22 23 1 0 M END > 23817064 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 5.8997 -5.4393 0.0000 C 0 0 5.2989 -5.7120 0.0000 C 0 0 4.5814 -5.3048 0.0000 C 0 0 3.9841 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.3134 -6.6124 0.0000 N 0 0 3.9026 -7.3267 0.0000 C 0 0 4.3160 -8.0412 0.0000 C 0 0 3.9057 -8.7569 0.0000 C 0 0 4.3204 -9.4702 0.0000 C 0 0 5.1454 -9.4676 0.0000 C 0 0 5.5557 -8.7519 0.0000 C 0 0 6.2157 -8.7498 0.0000 Cl 0 0 5.1410 -8.0387 0.0000 C 0 0 5.1332 -6.5202 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 4 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 20 26 1 0 18 27 1 0 2 27 2 0 M END > 23817484 > 1 $$$$ SciTegic03261213302D 23 26 0 0 1 0 999 V2000 -0.5129 -5.2800 0.0000 C 0 0 -1.0833 -4.9488 0.0000 N 0 0 -1.0809 -4.1238 0.0000 C 0 0 -0.3656 -3.7129 0.0000 C 0 0 -0.3676 -2.8911 0.0000 C 0 0 0.3529 -2.4686 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3570 -4.1320 0.0000 C 0 0 1.8497 -3.9580 0.0000 N 0 0 2.3291 -3.3054 0.0000 N 0 0 1.8465 -2.6352 0.0000 N 0 0 2.0521 -2.0085 0.0000 C 0 0 -1.7986 -5.3596 0.0000 C 0 0 -1.8010 -6.1846 0.0000 C 0 0 -1.1345 -6.6599 0.0000 N 0 0 -1.3879 -7.4291 0.0000 N 0 0 -2.2087 -7.4354 0.0000 C 0 0 -2.7530 -8.0575 0.0000 C 0 0 -3.5700 -7.8833 0.0000 C 0 0 -3.8268 -7.1027 0.0000 C 0 0 -3.2729 -6.4773 0.0000 C 0 0 -2.4655 -6.6548 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 7 12 1 0 12 13 1 0 2 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 15 23 1 0 18 23 2 0 M END > 23817761 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 -4.4760 0.1776 0.0000 C 0 0 -3.8204 0.2509 0.0000 C 0 0 -3.4127 0.9677 0.0000 C 0 0 -2.6052 0.8015 0.0000 C 0 0 -2.5240 -0.0120 0.0000 N 0 0 -1.8076 -0.4213 0.0000 C 0 0 -1.8034 -1.2463 0.0000 C 0 0 -1.0871 -1.6556 0.0000 N 0 0 -1.0829 -2.4806 0.0000 C 0 0 -1.6526 -2.8131 0.0000 O 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -3.2646 -0.3583 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 14 18 1 0 18 19 2 0 11 19 1 0 5 20 1 0 2 20 2 0 M END > 23818487 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 -2.3818 0.9014 0.0000 C 0 0 -1.8108 1.2322 0.0000 C 0 0 -1.8120 2.0572 0.0000 C 0 0 -1.0981 2.4707 0.0000 C 0 0 -0.3830 2.0593 0.0000 C 0 0 -0.3819 1.2343 0.0000 N 0 0 -1.0957 0.8206 0.0000 C 0 0 -1.0931 -0.0047 0.0000 N 0 0 -1.8064 -0.4194 0.0000 C 0 0 -1.8039 -1.2444 0.0000 C 0 0 -1.0881 -1.6547 0.0000 N 0 0 -0.3749 -1.2400 0.0000 C 0 0 -0.3774 -0.4150 0.0000 C 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.6539 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 11 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 23 24 2 0 16 24 1 0 M END > 23819259 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 7.4359 -1.1155 0.0000 N 0 0 6.8989 -1.4985 0.0000 C 0 0 6.1169 -1.2367 0.0000 N 0 0 5.6385 -1.8995 0.0000 C 0 0 4.8135 -1.8939 0.0000 C 0 0 4.3956 -2.6053 0.0000 N 0 0 3.5707 -2.5996 0.0000 C 0 0 3.2450 -2.0260 0.0000 O 0 0 3.1528 -3.3109 0.0000 C 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8498 -3.9580 0.0000 N 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3570 -4.1321 0.0000 C 0 0 -0.3657 -3.7129 0.0000 C 0 0 -0.3677 -2.8911 0.0000 C 0 0 0.3529 -2.4685 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.8466 -2.6352 0.0000 N 0 0 6.1051 -2.5708 0.0000 C 0 0 6.8915 -2.3230 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 12 17 1 0 17 18 2 0 10 18 1 0 4 19 2 0 19 20 1 0 2 20 1 0 M END > 23820019 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 1.9137 -8.6041 0.0000 C 0 0 2.1165 -7.9762 0.0000 C 0 0 1.6740 -7.4867 0.0000 C 0 0 2.9233 -7.8027 0.0000 C 0 0 3.1765 -7.0187 0.0000 C 0 0 3.9599 -6.7608 0.0000 N 0 0 3.9568 -5.9361 0.0000 O 0 0 3.1752 -5.6956 0.0000 C 0 0 2.9156 -4.9123 0.0000 C 0 0 2.1075 -4.7450 0.0000 C 0 0 1.8483 -3.9629 0.0000 N 0 0 2.3296 -3.2914 0.0000 N 0 0 1.8486 -2.6397 0.0000 N 0 0 1.0666 -2.8902 0.0000 C 0 0 0.3549 -2.4690 0.0000 C 0 0 -0.3670 -2.8898 0.0000 C 0 0 -0.3672 -3.7118 0.0000 C 0 0 0.3545 -4.1330 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 2.6892 -6.3533 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 8 20 2 0 5 20 1 0 M END > 23820111 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 3.8033 -7.1381 0.0000 O 0 0 4.2420 -6.6454 0.0000 C 0 0 3.9824 -5.8623 0.0000 N 0 0 3.1746 -5.6950 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 5.0498 -6.8128 0.0000 C 0 0 5.3789 -7.5611 0.0000 C 0 0 6.1983 -7.4689 0.0000 C 0 0 6.3638 -6.6612 0.0000 N 0 0 5.6468 -6.2541 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 2 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 16 20 2 0 M END > 23820317 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 3.6016 -6.4987 0.0000 C 0 0 4.2449 -6.6465 0.0000 C 0 0 4.4680 -7.2675 0.0000 C 0 0 3.9841 -5.8637 0.0000 N 0 0 4.5318 -5.2465 0.0000 C 0 0 5.3399 -5.4122 0.0000 C 0 0 5.6006 -6.1951 0.0000 N 0 0 5.0530 -6.8122 0.0000 C 0 0 5.2616 -7.4383 0.0000 O 0 0 3.1758 -5.6963 0.0000 C 0 0 2.7370 -6.1892 0.0000 O 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 2 8 1 0 8 9 2 0 4 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 23821552 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 6.2709 0.7626 0.0000 C 0 0 6.3363 0.1059 0.0000 C 0 0 7.0484 -0.3103 0.0000 C 0 0 6.8726 -1.1162 0.0000 C 0 0 6.0579 -1.1876 0.0000 N 0 0 5.6400 -1.8991 0.0000 C 0 0 4.8147 -1.8934 0.0000 C 0 0 4.3967 -2.6051 0.0000 N 0 0 3.5715 -2.5994 0.0000 C 0 0 3.2457 -2.0256 0.0000 O 0 0 3.1536 -3.3109 0.0000 C 0 0 2.3297 -3.3054 0.0000 N 0 0 1.8501 -3.9582 0.0000 N 0 0 1.0675 -3.7095 0.0000 C 0 0 0.3568 -4.1323 0.0000 C 0 0 -0.3661 -3.7130 0.0000 C 0 0 -0.3681 -2.8910 0.0000 C 0 0 0.3527 -2.4683 0.0000 C 0 0 1.0655 -2.8875 0.0000 C 0 0 1.8468 -2.6350 0.0000 N 0 0 5.7204 -0.4426 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 14 19 1 0 19 20 2 0 12 20 1 0 5 21 1 0 2 21 2 0 M END > 23821835 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 9.1827 -2.6511 0.0000 C 0 0 8.5228 -2.6441 0.0000 N 0 0 8.1178 -1.9254 0.0000 N 0 0 7.2929 -1.9167 0.0000 C 0 0 6.8729 -2.6269 0.0000 C 0 0 7.2779 -3.3456 0.0000 C 0 0 8.1029 -3.3542 0.0000 C 0 0 8.4269 -3.9292 0.0000 O 0 0 6.0475 -2.6195 0.0000 N 0 0 5.6414 -1.9014 0.0000 C 0 0 4.8165 -1.8941 0.0000 C 0 0 4.3976 -2.6049 0.0000 N 0 0 4.8038 -3.3230 0.0000 C 0 0 5.6287 -3.3303 0.0000 C 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 2 7 1 0 7 8 2 0 5 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 12 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 2 0 18 26 1 0 M END > 23821871 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 6.5880 -3.7806 0.0000 C 0 0 6.0151 -4.1090 0.0000 C 0 0 5.4444 -3.7768 0.0000 C 0 0 6.0173 -3.4487 0.0000 C 0 0 6.0119 -4.9332 0.0000 C 0 0 6.6776 -5.4234 0.0000 N 0 0 6.4213 -6.1923 0.0000 N 0 0 5.5997 -6.1959 0.0000 C 0 0 5.0526 -6.8166 0.0000 C 0 0 4.2356 -6.6394 0.0000 C 0 0 3.9813 -5.8571 0.0000 N 0 0 4.5378 -5.2332 0.0000 C 0 0 5.3454 -5.4136 0.0000 C 0 0 3.1728 -5.6893 0.0000 C 0 0 2.7336 -6.1823 0.0000 O 0 0 2.9133 -4.9055 0.0000 C 0 0 2.1047 -4.7378 0.0000 C 0 0 1.8452 -3.9539 0.0000 N 0 0 2.3308 -3.2939 0.0000 N 0 0 1.8500 -2.6414 0.0000 N 0 0 1.0675 -2.8913 0.0000 C 0 0 0.3557 -2.4693 0.0000 C 0 0 -0.3670 -2.8899 0.0000 C 0 0 -0.3678 -3.7123 0.0000 C 0 0 0.3540 -4.1344 0.0000 C 0 0 1.0665 -3.7138 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 5 13 1 0 8 13 2 0 11 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 23823067 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 4.5039 -4.6494 0.0000 C 0 0 4.5816 -5.3049 0.0000 C 0 0 5.2990 -5.7122 0.0000 C 0 0 5.1334 -6.5204 0.0000 N 0 0 4.3136 -6.6126 0.0000 N 0 0 3.9018 -7.3280 0.0000 C 0 0 3.0991 -7.4711 0.0000 C 0 0 2.9959 -8.2896 0.0000 C 0 0 3.7425 -8.6407 0.0000 C 0 0 4.3071 -8.0392 0.0000 C 0 0 3.9842 -5.8638 0.0000 C 0 0 3.1759 -5.6964 0.0000 N 0 0 2.9162 -4.9129 0.0000 C 0 0 3.3551 -4.4198 0.0000 O 0 0 2.1079 -4.7455 0.0000 C 0 0 1.8486 -3.9632 0.0000 N 0 0 2.3301 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8900 0.0000 C 0 0 0.3548 -2.4686 0.0000 C 0 0 -0.3674 -2.8897 0.0000 C 0 0 -0.3676 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 6 10 1 0 5 11 1 0 2 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 23823831 > 1 $$$$ SciTegic03261213302D 23 26 0 0 1 0 999 V2000 -1.6539 -2.8128 0.0000 O 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.0881 -1.6547 0.0000 N 0 0 -1.8039 -1.2444 0.0000 C 0 0 -1.8063 -0.4194 0.0000 C 0 0 -1.0931 -0.0047 0.0000 O 0 0 -0.3774 -0.4150 0.0000 C 0 0 -0.3749 -1.2400 0.0000 C 0 0 0.3361 -0.0002 0.0000 C 0 0 0.3349 0.8248 0.0000 C 0 0 1.0488 1.2383 0.0000 C 0 0 1.7638 0.8269 0.0000 C 0 0 1.7651 0.0019 0.0000 C 0 0 1.0512 -0.4116 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 3 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 2 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 1 0 22 23 2 0 15 23 1 0 M END > 23824753 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 8.4837 -5.5376 0.0000 C 0 0 7.9456 -5.1554 0.0000 C 0 0 8.0230 -4.3341 0.0000 C 0 0 7.3503 -3.8564 0.0000 C 0 0 6.6003 -4.2000 0.0000 C 0 0 6.5229 -5.0214 0.0000 C 0 0 7.1956 -5.4991 0.0000 C 0 0 7.1164 -6.3208 0.0000 C 0 0 6.3667 -6.6630 0.0000 C 0 0 6.2012 -7.4712 0.0000 N 0 0 5.3813 -7.5634 0.0000 N 0 0 5.0521 -6.8147 0.0000 C 0 0 4.2438 -6.6472 0.0000 N 0 0 3.9841 -5.8636 0.0000 C 0 0 4.4230 -5.3707 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.6493 -6.2557 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 12 28 1 0 9 28 1 0 M END > 23825097 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 -1.0863 -7.2597 0.0000 C 0 0 -1.0858 -6.5998 0.0000 N 0 0 -1.7999 -6.1867 0.0000 C 0 0 -1.7992 -5.3617 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 0.2004 -6.5182 0.0000 O 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 2 7 1 0 7 8 2 0 5 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 14 19 1 0 19 20 1 0 M END > 23827542 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 7.9146 -6.8156 0.0000 C 0 0 7.4773 -7.3099 0.0000 N 0 0 7.6870 -7.9358 0.0000 C 0 0 6.6683 -7.1458 0.0000 C 0 0 6.1208 -7.7629 0.0000 C 0 0 5.3126 -7.5972 0.0000 C 0 0 4.8746 -8.0909 0.0000 O 0 0 5.0520 -6.8146 0.0000 N 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5996 -6.1975 0.0000 N 0 0 6.4077 -6.3631 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 8 24 1 0 24 25 2 0 4 25 1 0 M END > 23827966 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 -2.1050 -7.8499 0.0000 C 0 0 -2.5960 -7.4094 0.0000 C 0 0 -3.4032 -7.5773 0.0000 N 0 0 -3.8124 -6.8615 0.0000 C 0 0 -3.2580 -6.2511 0.0000 S 0 0 -2.5167 -6.5957 0.0000 C 0 0 -1.8012 -6.1848 0.0000 C 0 0 -1.7988 -5.3598 0.0000 C 0 0 -1.0834 -4.9489 0.0000 N 0 0 -1.0811 -4.1239 0.0000 C 0 0 -1.6515 -3.7926 0.0000 O 0 0 -0.3657 -3.7129 0.0000 C 0 0 -0.3677 -2.8911 0.0000 C 0 0 0.3529 -2.4685 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3570 -4.1321 0.0000 C 0 0 1.8498 -3.9581 0.0000 N 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8466 -2.6351 0.0000 N 0 0 2.0522 -2.0084 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 2 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 15 20 1 0 20 21 1 0 M END > 23828756 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 6.9649 -6.3887 0.0000 C 0 0 6.3642 -6.6614 0.0000 N 0 0 6.1986 -7.4692 0.0000 C 0 0 5.3792 -7.5614 0.0000 C 0 0 5.0501 -6.8130 0.0000 C 0 0 4.2422 -6.6456 0.0000 C 0 0 3.9826 -5.8625 0.0000 C 0 0 4.4214 -5.3698 0.0000 O 0 0 3.1747 -5.6952 0.0000 N 0 0 2.9152 -4.9120 0.0000 C 0 0 2.1073 -4.7447 0.0000 C 0 0 1.8481 -3.9629 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8902 0.0000 C 0 0 0.3551 -2.4691 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7118 0.0000 C 0 0 0.3547 -4.1329 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 5.6472 -6.2543 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 5 21 2 0 2 21 1 0 M END > 23829346 > 1 $$$$ SciTegic03261213302D 29 33 0 0 0 0 999 V2000 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9841 -5.8636 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 5.0530 -6.8121 0.0000 C 0 0 5.6006 -6.1950 0.0000 N 0 0 5.3399 -5.4122 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 6.4091 -6.3608 0.0000 C 0 0 6.6710 -7.1430 0.0000 C 0 0 7.4795 -7.3074 0.0000 C 0 0 8.0261 -6.6895 0.0000 C 0 0 7.7642 -5.9072 0.0000 C 0 0 6.9558 -5.7428 0.0000 C 0 0 8.3111 -5.2889 0.0000 N 0 0 9.1245 -5.3756 0.0000 C 0 0 9.4521 -4.6185 0.0000 C 0 0 8.8333 -4.0728 0.0000 C 0 0 8.1232 -4.4928 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 1 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 23 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 25 29 1 0 M END > 23829588 > 1 $$$$ SciTegic03261213302D 22 25 0 0 0 0 999 V2000 3.2398 -2.0209 0.0000 O 0 0 3.5673 -2.5954 0.0000 C 0 0 3.1495 -3.3091 0.0000 C 0 0 2.3225 -3.3047 0.0000 N 0 0 1.8533 -3.9599 0.0000 N 0 0 1.0691 -3.7105 0.0000 C 0 0 0.3568 -4.1341 0.0000 C 0 0 -0.3676 -3.7139 0.0000 C 0 0 -0.3695 -2.8901 0.0000 C 0 0 0.3529 -2.4664 0.0000 C 0 0 1.0672 -2.8867 0.0000 C 0 0 1.8502 -2.6337 0.0000 N 0 0 4.3942 -2.5998 0.0000 N 0 0 4.8058 -3.3248 0.0000 C 0 0 5.6308 -3.3259 0.0000 C 0 0 6.0444 -2.6021 0.0000 O 0 0 5.6328 -1.8871 0.0000 C 0 0 6.0464 -1.1733 0.0000 C 0 0 5.6349 -0.4583 0.0000 C 0 0 4.8099 -0.4572 0.0000 C 0 0 4.3962 -1.1710 0.0000 C 0 0 4.8078 -1.8860 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 1 0 11 12 2 0 4 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 13 22 1 0 17 22 1 0 M END > 23830042 > 1 $$$$ SciTegic03261213302D 18 19 0 0 0 0 999 V2000 0.1883 -0.0795 0.0000 C 0 0 -0.3806 -0.4132 0.0000 C 0 0 -0.3755 -1.2382 0.0000 C 0 0 -1.0871 -1.6556 0.0000 N 0 0 -1.8034 -1.2463 0.0000 C 0 0 -1.8076 -0.4213 0.0000 C 0 0 -1.8111 0.2383 0.0000 C 0 0 -1.0829 -2.4806 0.0000 C 0 0 -1.6526 -2.8131 0.0000 O 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 3 0 4 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 13 17 1 0 17 18 2 0 10 18 1 0 M END > 23832200 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -0.5182 -1.3219 0.0000 C 0 0 -1.0882 -1.6547 0.0000 N 0 0 -1.8050 -1.2452 0.0000 C 0 0 -1.8092 -0.4196 0.0000 C 0 0 -2.4781 0.0512 0.0000 C 0 0 -2.2256 0.8366 0.0000 N 0 0 -1.4005 0.8391 0.0000 N 0 0 -1.1432 0.0553 0.0000 C 0 0 -0.9175 1.5085 0.0000 C 0 0 -1.1973 2.2817 0.0000 C 0 0 -0.6654 2.9123 0.0000 C 0 0 0.1467 2.7671 0.0000 C 0 0 0.5721 3.2718 0.0000 F 0 0 0.4271 1.9912 0.0000 C 0 0 -0.1048 1.3605 0.0000 C 0 0 -1.0840 -2.4801 0.0000 C 0 0 -1.6540 -2.8128 0.0000 O 0 0 -0.3674 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3301 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3547 -2.4687 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 4 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 9 15 1 0 2 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 21 25 1 0 25 26 2 0 18 26 1 0 M END > 23833276 > 1 $$$$ SciTegic03261213302D 22 25 0 0 1 0 999 V2000 -2.3783 -5.0461 0.0000 C 0 0 -1.8037 -5.3699 0.0000 C 0 0 -1.7889 -6.1965 0.0000 C 0 0 -2.3927 -6.7527 0.0000 C 0 0 -2.0463 -7.5025 0.0000 C 0 0 -1.2423 -7.4057 0.0000 C 0 0 -1.0742 -6.6022 0.0000 N 0 0 -0.3569 -6.1912 0.0000 C 0 0 -0.3667 -5.3559 0.0000 C 0 0 -1.0814 -4.9502 0.0000 N 0 0 -1.0802 -4.1253 0.0000 C 0 0 -1.6510 -3.7948 0.0000 O 0 0 -0.3654 -3.7134 0.0000 C 0 0 -0.3676 -2.8909 0.0000 C 0 0 0.3528 -2.4683 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3568 -4.1320 0.0000 C 0 0 1.8497 -3.9580 0.0000 N 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8465 -2.6352 0.0000 N 0 0 2.0522 -2.0084 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 2 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 16 21 1 0 21 22 1 0 M END > 23833702 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 3.2451 -2.0259 0.0000 O 0 0 3.5708 -2.5996 0.0000 C 0 0 3.1529 -3.3109 0.0000 C 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8498 -3.9581 0.0000 N 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3570 -4.1321 0.0000 C 0 0 -0.3657 -3.7129 0.0000 C 0 0 -0.3677 -2.8911 0.0000 C 0 0 0.3529 -2.4685 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.8466 -2.6351 0.0000 N 0 0 4.3957 -2.6053 0.0000 N 0 0 4.8136 -1.8938 0.0000 C 0 0 5.6386 -1.8995 0.0000 C 0 0 6.0564 -1.1881 0.0000 N 0 0 6.8708 -1.1168 0.0000 C 0 0 7.0467 -0.3111 0.0000 C 0 0 6.3348 0.1050 0.0000 C 0 0 5.7191 -0.4434 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 1 0 11 12 2 0 4 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 16 20 1 0 M END > 23833814 > 1 $$$$ SciTegic03261213302D 26 30 0 0 0 0 999 V2000 5.0490 -0.2652 0.0000 C 0 0 4.4461 0.0064 0.0000 C 0 0 4.3611 0.8270 0.0000 N 0 0 3.5980 1.1627 0.0000 C 0 0 2.9299 0.6786 0.0000 C 0 0 2.1768 1.0154 0.0000 C 0 0 1.5087 0.5313 0.0000 N 0 0 1.5938 -0.2893 0.0000 C 0 0 2.3469 -0.6260 0.0000 C 0 0 3.0150 -0.1420 0.0000 C 0 0 3.7681 -0.4787 0.0000 C 0 0 3.8509 -1.3015 0.0000 C 0 0 4.5640 -1.7057 0.0000 N 0 0 4.3889 -2.5134 0.0000 O 0 0 3.5666 -2.5967 0.0000 C 0 0 3.1495 -3.3092 0.0000 C 0 0 2.3226 -3.3047 0.0000 N 0 0 1.8533 -3.9598 0.0000 N 0 0 1.0691 -3.7105 0.0000 C 0 0 0.3568 -4.1341 0.0000 C 0 0 -0.3675 -3.7139 0.0000 C 0 0 -0.3695 -2.8901 0.0000 C 0 0 0.3529 -2.4664 0.0000 C 0 0 1.0671 -2.8867 0.0000 C 0 0 1.8502 -2.6337 0.0000 N 0 0 3.2334 -1.8402 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 10 1 0 10 11 2 0 2 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 2 0 17 25 1 0 15 26 2 0 12 26 1 0 M END > 23836463 > 1 $$$$ SciTegic03261213302D 27 31 0 0 0 0 999 V2000 3.2457 -2.0256 0.0000 O 0 0 3.5715 -2.5994 0.0000 C 0 0 3.1535 -3.3109 0.0000 C 0 0 2.3297 -3.3054 0.0000 N 0 0 1.8501 -3.9582 0.0000 N 0 0 1.0675 -3.7095 0.0000 C 0 0 0.3568 -4.1323 0.0000 C 0 0 -0.3661 -3.7130 0.0000 C 0 0 -0.3681 -2.8910 0.0000 C 0 0 0.3527 -2.4683 0.0000 C 0 0 1.0655 -2.8875 0.0000 C 0 0 1.8468 -2.6350 0.0000 N 0 0 4.3966 -2.6051 0.0000 N 0 0 4.8103 -1.8939 0.0000 C 0 0 5.6459 -1.8932 0.0000 C 0 0 6.0492 -2.6151 0.0000 C 0 0 6.8510 -2.7919 0.0000 N 0 0 6.9289 -3.6145 0.0000 N 0 0 6.1852 -3.9355 0.0000 C 0 0 6.0092 -4.7417 0.0000 C 0 0 5.2452 -5.0453 0.0000 C 0 0 5.1261 -5.8614 0.0000 C 0 0 5.7733 -6.3726 0.0000 C 0 0 6.5397 -6.0676 0.0000 C 0 0 6.6587 -5.2515 0.0000 C 0 0 5.6355 -3.3255 0.0000 C 0 0 4.8086 -3.3314 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 1 0 11 12 2 0 4 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 20 25 1 0 19 26 1 0 16 26 2 0 26 27 1 0 13 27 1 0 M END > 23837353 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 2.0551 -4.5892 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 -1.0846 -2.4835 0.0000 C 0 0 -1.0900 -1.8239 0.0000 O 0 0 -1.7958 -2.9017 0.0000 N 0 0 -2.5138 -2.4953 0.0000 C 0 0 -3.2250 -2.9136 0.0000 C 0 0 -3.9431 -2.5072 0.0000 C 0 0 -4.6542 -2.9255 0.0000 C 0 0 -5.3725 -2.5204 0.0000 C 0 0 -6.0824 -2.9398 0.0000 C 0 0 -6.0742 -3.7643 0.0000 C 0 0 -5.3560 -4.1694 0.0000 C 0 0 -4.6460 -3.7501 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 M END > 23837757 > 1 $$$$ SciTegic03261213302D 21 23 0 0 1 0 999 V2000 -1.0854 -7.2581 0.0000 C 0 0 -1.0849 -6.5983 0.0000 N 0 0 -1.7987 -6.1855 0.0000 C 0 0 -1.7981 -5.3608 0.0000 C 0 0 -1.0835 -4.9490 0.0000 N 0 0 -1.0812 -4.1240 0.0000 C 0 0 -0.3658 -3.7130 0.0000 C 0 0 -0.3679 -2.8911 0.0000 C 0 0 0.3527 -2.4684 0.0000 C 0 0 1.0655 -2.8876 0.0000 C 0 0 1.0676 -3.7094 0.0000 C 0 0 0.3568 -4.1321 0.0000 C 0 0 1.8499 -3.9581 0.0000 N 0 0 2.3294 -3.3054 0.0000 N 0 0 1.8467 -2.6350 0.0000 N 0 0 2.0523 -2.0082 0.0000 C 0 0 -0.3698 -5.3620 0.0000 C 0 0 -0.3704 -6.1866 0.0000 C 0 0 0.3446 -6.5982 0.0000 C 0 0 1.0590 -6.1852 0.0000 C 0 0 1.6306 -6.5143 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 10 15 1 0 15 16 1 0 5 17 1 0 17 18 1 0 2 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > 23838699 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 2.7369 -6.1891 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2438 -6.6472 0.0000 N 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 M END > 24291364 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -4.5193 -1.3481 0.0000 O 0 5 -3.9451 -1.6733 0.0000 N 0 3 -3.9399 -2.3333 0.0000 O 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2391 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.2410 -0.0865 0.0000 Br 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 4 10 1 0 9 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 17 21 1 0 21 22 1 0 14 22 2 0 19 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 M CHG 2 1 -1 2 1 M END > 24294012 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 -1.6538 -2.8129 0.0000 O 0 5 -1.0838 -2.4802 0.0000 N 0 3 -1.0872 -1.8203 0.0000 O 0 0 -0.3672 -2.8898 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 2.1060 -1.8566 0.0000 O 0 0 2.9138 -1.6872 0.0000 C 0 0 3.1715 -0.9030 0.0000 C 0 0 2.7314 -0.4113 0.0000 O 0 0 3.9793 -0.7336 0.0000 C 0 0 4.3067 0.0159 0.0000 C 0 0 5.1266 -0.0741 0.0000 C 0 0 5.2943 -0.8819 0.0000 C 0 0 4.5780 -1.2910 0.0000 S 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 15 19 1 0 10 20 1 0 7 20 1 0 20 21 2 0 4 21 1 0 M CHG 2 1 -1 2 1 M END > 24300537 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 -1.6539 -2.8128 0.0000 O 0 5 -1.0839 -2.4802 0.0000 N 0 3 -1.0874 -1.8202 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 2.1060 -1.8565 0.0000 O 0 0 2.9140 -1.6871 0.0000 C 0 0 3.1717 -0.9029 0.0000 C 0 0 2.7315 -0.4110 0.0000 O 0 0 3.9795 -0.7335 0.0000 N 0 0 4.2372 0.0507 0.0000 C 0 0 5.0443 0.2212 0.0000 C 0 0 5.3003 1.0055 0.0000 C 0 0 4.7491 1.6193 0.0000 C 0 0 4.9539 2.2468 0.0000 Cl 0 0 3.9419 1.4488 0.0000 C 0 0 3.5009 1.9399 0.0000 Cl 0 0 3.6860 0.6645 0.0000 C 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 2 0 16 23 1 0 10 24 1 0 7 24 1 0 24 25 2 0 4 25 1 0 M CHG 2 1 -1 2 1 M END > 24300539 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -1.6525 -2.8131 0.0000 O 0 5 -1.0828 -2.4806 0.0000 N 0 3 -1.0861 -1.8210 0.0000 O 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1.8480 -3.9627 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8483 -2.6399 0.0000 N 0 0 2.1055 -1.8573 0.0000 O 0 0 2.9128 -1.6880 0.0000 C 0 0 3.1704 -0.9042 0.0000 C 0 0 2.7305 -0.4127 0.0000 O 0 0 3.9778 -0.7349 0.0000 N 0 0 4.2354 0.0488 0.0000 C 0 0 5.0035 0.2854 0.0000 N 0 0 5.0158 1.1062 0.0000 C 0 0 5.6421 1.6460 0.0000 C 0 0 5.4736 2.4642 0.0000 C 0 0 4.6950 2.7267 0.0000 C 0 0 4.0656 2.1775 0.0000 C 0 0 4.2372 1.3687 0.0000 C 0 0 3.7500 0.7080 0.0000 S 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 23 24 1 0 16 24 1 0 10 25 1 0 7 25 1 0 25 26 2 0 4 26 1 0 M CHG 2 1 -1 2 1 M END > 24300541 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -3.9593 0.6399 0.0000 C 0 0 -3.9558 -0.0200 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.9451 -1.6733 0.0000 N 0 3 -3.9399 -2.3333 0.0000 O 0 0 -4.5193 -1.3481 0.0000 O 0 5 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 Cl 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 18 22 1 0 22 23 1 0 15 23 2 0 20 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 24 30 1 0 M CHG 2 9 1 11 -1 M END > 24302172 > 1 $$$$ SciTegic03261213302D 23 26 0 0 0 0 999 V2000 2.0965 -8.4247 0.0000 C 0 0 2.7047 -8.1714 0.0000 O 0 0 2.8112 -7.3543 0.0000 C 0 0 3.5705 -7.0428 0.0000 C 0 0 3.6858 -6.2165 0.0000 C 0 0 3.0270 -5.7185 0.0000 C 0 0 2.9622 -4.9013 0.0000 C 0 0 2.1594 -4.7114 0.0000 C 0 0 1.7398 -5.4029 0.0000 N 0 0 2.2677 -6.0301 0.0000 C 0 0 2.1487 -6.8472 0.0000 C 0 0 1.8411 -3.9514 0.0000 N 0 0 2.3281 -3.2939 0.0000 N 0 0 1.8483 -2.6429 0.0000 N 0 0 1.0673 -2.8924 0.0000 C 0 0 0.3571 -2.4712 0.0000 C 0 0 -0.3640 -2.8909 0.0000 C 0 0 -0.3648 -3.7117 0.0000 C 0 0 0.3553 -4.1327 0.0000 C 0 0 1.0665 -3.7131 0.0000 C 0 0 3.5862 -4.3653 0.0000 N 0 3 3.4647 -3.7178 0.0000 O 0 0 4.2077 -4.5837 0.0000 O 0 5 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 6 10 1 0 10 11 2 0 3 11 1 0 8 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 7 21 1 0 21 22 2 0 21 23 1 0 M CHG 2 21 1 23 -1 M END > 24323189 > 1 $$$$ SciTegic03261213302D 33 37 0 0 0 0 999 V2000 -1.6560 -7.7557 0.0000 O 0 0 -1.0847 -7.4252 0.0000 C 0 0 -0.3696 -7.8375 0.0000 N 0 0 -0.3686 -8.6629 0.0000 C 0 0 0.3456 -9.0760 0.0000 C 0 0 0.3449 -9.9009 0.0000 C 0 0 -0.3698 -10.3129 0.0000 C 0 0 -1.0839 -9.8998 0.0000 C 0 0 -1.0833 -9.0749 0.0000 C 0 0 -0.3704 -11.1383 0.0000 C 0 0 -0.3710 -11.7983 0.0000 N 0 0 -1.0858 -6.5998 0.0000 C 0 0 -1.7999 -6.1867 0.0000 C 0 0 -1.7992 -5.3617 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5338 0.0000 C 0 0 2.9715 -0.8523 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 3 0 2 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 24 26 1 0 26 27 2 0 27 28 1 0 23 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 29 33 1 0 M END > 24401576 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 5.7788 -4.9137 0.0000 C 0 0 5.3413 -5.4080 0.0000 O 0 0 4.5325 -5.2439 0.0000 C 0 0 3.9849 -5.8610 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4832 0.0000 C 0 0 -1.0910 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5154 -2.4949 0.0000 C 0 0 -3.2564 -2.8414 0.0000 N 0 0 -3.8124 -2.2320 0.0000 C 0 0 -3.4047 -1.5148 0.0000 C 0 0 -2.5966 -1.6810 0.0000 S 0 0 3.4636 -4.2956 0.0000 C 0 0 4.2718 -4.4613 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 16 1 0 11 16 1 0 13 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 20 24 1 0 6 25 1 0 25 26 2 0 3 26 1 0 M END > 24458594 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -0.5138 -5.2812 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -2.5176 -6.5983 0.0000 C 0 0 -2.5182 -7.4233 0.0000 C 0 0 -1.8041 -7.8364 0.0000 C 0 0 -1.0893 -7.4245 0.0000 C 0 0 -1.0886 -6.5995 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1045 -1.8519 0.0000 C 0 0 2.9124 -1.6827 0.0000 C 0 0 3.1714 -0.8995 0.0000 C 0 0 3.9793 -0.7320 0.0000 C 0 0 4.5282 -1.3479 0.0000 C 0 0 5.1745 -1.2140 0.0000 C 0 0 4.2692 -2.1312 0.0000 C 0 0 3.4614 -2.2987 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 2 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 15 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 22 28 1 0 M END > 24458598 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 2.9161 -6.2335 0.0000 C 0 0 3.2454 -5.6616 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5134 -4.3538 0.0000 N 0 0 4.2309 -4.7611 0.0000 N 0 0 4.0652 -5.5692 0.0000 C 0 0 4.6224 -6.1765 0.0000 S 0 0 5.4282 -5.9978 0.0000 C 0 0 5.9864 -6.6060 0.0000 C 0 0 5.7880 -7.2355 0.0000 O 0 0 6.7922 -6.4274 0.0000 C 0 0 7.3509 -7.0344 0.0000 C 0 0 8.1559 -6.8542 0.0000 C 0 0 8.4024 -6.0668 0.0000 C 0 0 9.0464 -5.9227 0.0000 Cl 0 0 7.8437 -5.4597 0.0000 C 0 0 7.0387 -5.6399 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 3 14 2 0 14 15 1 0 15 16 2 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 21 27 1 0 M END > 24657844 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 2.9161 -6.2335 0.0000 C 0 0 3.2454 -5.6616 0.0000 N 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5134 -4.3538 0.0000 N 0 0 4.2309 -4.7611 0.0000 N 0 0 4.0652 -5.5692 0.0000 C 0 0 4.6224 -6.1765 0.0000 S 0 0 5.4282 -5.9977 0.0000 C 0 0 5.9863 -6.6060 0.0000 C 0 0 5.7880 -7.2354 0.0000 O 0 0 6.7921 -6.4274 0.0000 N 0 0 7.3502 -7.0355 0.0000 C 0 0 8.1559 -6.8581 0.0000 C 0 0 8.7124 -7.4671 0.0000 C 0 0 8.4633 -8.2535 0.0000 C 0 0 7.6575 -8.4311 0.0000 C 0 0 7.1011 -7.8220 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 3 14 2 0 14 15 1 0 15 16 2 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 M END > 24657846 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 7.4581 -9.0601 0.0000 C 0 0 7.6574 -8.4310 0.0000 C 0 0 8.4631 -8.2535 0.0000 C 0 0 8.7123 -7.4670 0.0000 C 0 0 8.1557 -6.8581 0.0000 C 0 0 7.3501 -7.0355 0.0000 C 0 0 6.7920 -6.4273 0.0000 N 0 0 5.9862 -6.6059 0.0000 C 0 0 5.7878 -7.2354 0.0000 O 0 0 5.4281 -5.9977 0.0000 C 0 0 4.6223 -6.1764 0.0000 S 0 0 4.0651 -5.5692 0.0000 C 0 0 4.2308 -4.7611 0.0000 N 0 0 3.5133 -4.3538 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2453 -5.6615 0.0000 N 0 0 2.9161 -6.2335 0.0000 C 0 0 7.1009 -7.8219 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 15 26 1 0 12 26 1 0 26 27 1 0 6 28 2 0 2 28 1 0 M END > 24657848 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 2.9161 -6.2335 0.0000 C 0 0 3.2454 -5.6616 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5134 -4.3538 0.0000 N 0 0 4.2309 -4.7611 0.0000 N 0 0 4.0652 -5.5692 0.0000 C 0 0 4.6224 -6.1765 0.0000 S 0 0 5.4282 -5.9977 0.0000 C 0 0 5.9863 -6.6060 0.0000 C 0 0 6.7920 -6.4286 0.0000 C 0 0 7.3485 -7.0376 0.0000 C 0 0 7.0993 -7.8240 0.0000 C 0 0 6.2936 -8.0015 0.0000 C 0 0 5.7372 -7.3925 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 3 14 2 0 14 15 1 0 15 16 2 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 24657850 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 2.9161 -6.2335 0.0000 C 0 0 3.2454 -5.6616 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5134 -4.3538 0.0000 N 0 0 4.2309 -4.7611 0.0000 N 0 0 4.0652 -5.5692 0.0000 C 0 0 4.6224 -6.1765 0.0000 S 0 0 5.4282 -5.9977 0.0000 C 0 0 5.9863 -6.6060 0.0000 C 0 0 6.7920 -6.4286 0.0000 C 0 0 7.3485 -7.0376 0.0000 C 0 0 7.0993 -7.8240 0.0000 C 0 0 7.5446 -8.3113 0.0000 Cl 0 0 6.2936 -8.0015 0.0000 C 0 0 5.7372 -7.3925 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 3 14 2 0 14 15 1 0 15 16 2 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 19 25 1 0 M END > 24657852 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 2.9161 -6.2335 0.0000 C 0 0 3.2453 -5.6615 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5133 -4.3538 0.0000 N 0 0 4.2308 -4.7611 0.0000 N 0 0 4.0652 -5.5692 0.0000 C 0 0 4.6223 -6.1764 0.0000 S 0 0 5.4281 -5.9977 0.0000 C 0 0 5.9862 -6.6060 0.0000 C 0 0 5.7879 -7.2354 0.0000 O 0 0 6.7920 -6.4273 0.0000 N 0 0 7.3501 -7.0355 0.0000 C 0 0 8.1559 -6.8568 0.0000 C 0 0 8.7146 -7.4639 0.0000 C 0 0 9.5196 -7.2836 0.0000 C 0 0 9.7661 -6.4963 0.0000 C 0 0 9.2075 -5.8892 0.0000 C 0 0 8.4025 -6.0694 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 3 14 2 0 14 15 1 0 15 16 2 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 M END > 24657854 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 8.9083 -8.7406 0.0000 C 0 0 8.4631 -8.2535 0.0000 C 0 0 8.7123 -7.4670 0.0000 C 0 0 8.1557 -6.8581 0.0000 C 0 0 7.3501 -7.0355 0.0000 C 0 0 6.7920 -6.4273 0.0000 N 0 0 5.9862 -6.6059 0.0000 C 0 0 5.7878 -7.2354 0.0000 O 0 0 5.4281 -5.9977 0.0000 C 0 0 4.6223 -6.1764 0.0000 S 0 0 4.0651 -5.5692 0.0000 C 0 0 4.2308 -4.7611 0.0000 N 0 0 3.5133 -4.3538 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2453 -5.6615 0.0000 N 0 0 2.9161 -6.2335 0.0000 C 0 0 7.1009 -7.8219 0.0000 C 0 0 7.6574 -8.4310 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 14 25 1 0 11 25 1 0 25 26 1 0 5 27 1 0 27 28 2 0 2 28 1 0 M END > 24657856 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 7.5446 -8.3112 0.0000 C 0 0 7.0993 -7.8241 0.0000 C 0 0 7.3485 -7.0376 0.0000 C 0 0 6.7920 -6.4286 0.0000 C 0 0 5.9863 -6.6060 0.0000 C 0 0 5.4282 -5.9977 0.0000 C 0 0 4.6224 -6.1765 0.0000 S 0 0 4.0652 -5.5692 0.0000 C 0 0 4.2309 -4.7611 0.0000 N 0 0 3.5134 -4.3538 0.0000 N 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2454 -5.6616 0.0000 N 0 0 2.9161 -6.2335 0.0000 C 0 0 5.7371 -7.3925 0.0000 C 0 0 6.2936 -8.0015 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 11 22 1 0 8 22 1 0 22 23 1 0 5 24 1 0 24 25 2 0 2 25 1 0 M END > 24657858 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 8.3550 -6.2289 0.0000 C 0 0 8.1557 -6.8581 0.0000 C 0 0 8.7123 -7.4670 0.0000 C 0 0 8.4631 -8.2535 0.0000 C 0 0 7.6574 -8.4310 0.0000 C 0 0 7.1009 -7.8219 0.0000 C 0 0 7.3501 -7.0355 0.0000 C 0 0 6.7920 -6.4273 0.0000 N 0 0 5.9862 -6.6059 0.0000 C 0 0 5.7878 -7.2354 0.0000 O 0 0 5.4281 -5.9977 0.0000 C 0 0 4.6223 -6.1764 0.0000 S 0 0 4.0651 -5.5692 0.0000 C 0 0 4.2308 -4.7611 0.0000 N 0 0 3.5133 -4.3538 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2453 -5.6615 0.0000 N 0 0 2.9161 -6.2335 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 16 27 1 0 13 27 1 0 27 28 1 0 M END > 24657860 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 2.9161 -6.2335 0.0000 C 0 0 3.2454 -5.6616 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5134 -4.3538 0.0000 N 0 0 4.2309 -4.7611 0.0000 N 0 0 4.0652 -5.5692 0.0000 C 0 0 4.6224 -6.1765 0.0000 S 0 0 5.4282 -5.9977 0.0000 C 0 0 5.9863 -6.6060 0.0000 C 0 0 6.7920 -6.4286 0.0000 C 0 0 7.3485 -7.0376 0.0000 C 0 0 7.0993 -7.8240 0.0000 C 0 0 7.5446 -8.3113 0.0000 F 0 0 6.2936 -8.0015 0.0000 C 0 0 5.7372 -7.3925 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 3 14 2 0 14 15 1 0 15 16 2 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 19 25 1 0 M END > 24657862 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 2.9161 -6.2335 0.0000 C 0 0 3.2454 -5.6616 0.0000 N 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5134 -4.3538 0.0000 N 0 0 4.2309 -4.7611 0.0000 N 0 0 4.0652 -5.5692 0.0000 C 0 0 4.6224 -6.1765 0.0000 S 0 0 5.4282 -5.9977 0.0000 C 0 0 5.9863 -6.6060 0.0000 C 0 0 5.7880 -7.2354 0.0000 O 0 0 6.7921 -6.4274 0.0000 N 0 0 7.3502 -7.0355 0.0000 C 0 0 8.1559 -6.8581 0.0000 C 0 0 8.7124 -7.4671 0.0000 C 0 0 8.4633 -8.2535 0.0000 C 0 0 7.6575 -8.4311 0.0000 C 0 0 7.4582 -9.0602 0.0000 F 0 0 7.1011 -7.8220 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 3 14 2 0 14 15 1 0 15 16 2 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 22 28 1 0 M END > 24657864 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 2.9161 -6.2335 0.0000 C 0 0 3.2454 -5.6616 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5134 -4.3538 0.0000 N 0 0 4.2309 -4.7611 0.0000 N 0 0 4.0652 -5.5692 0.0000 C 0 0 4.6224 -6.1765 0.0000 S 0 0 5.4282 -5.9977 0.0000 C 0 0 5.9863 -6.6060 0.0000 C 0 0 6.7920 -6.4286 0.0000 C 0 0 6.9913 -5.7994 0.0000 F 0 0 7.3485 -7.0376 0.0000 C 0 0 7.0993 -7.8240 0.0000 C 0 0 6.2936 -8.0015 0.0000 C 0 0 5.7372 -7.3925 0.0000 C 0 0 5.0927 -7.5345 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 3 14 2 0 14 15 1 0 15 16 2 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 19 25 1 0 25 26 1 0 M END > 24657866 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 6.0943 -8.6307 0.0000 C 0 0 6.2936 -8.0015 0.0000 C 0 0 7.0993 -7.8240 0.0000 C 0 0 7.3485 -7.0376 0.0000 C 0 0 6.7920 -6.4286 0.0000 C 0 0 6.9913 -5.7994 0.0000 C 0 0 5.9863 -6.6060 0.0000 C 0 0 5.4282 -5.9977 0.0000 C 0 0 4.6224 -6.1765 0.0000 S 0 0 4.0652 -5.5692 0.0000 C 0 0 4.2309 -4.7611 0.0000 N 0 0 3.5134 -4.3538 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2454 -5.6616 0.0000 N 0 0 2.9161 -6.2335 0.0000 C 0 0 5.7372 -7.3925 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 13 24 1 0 10 24 1 0 24 25 1 0 7 26 2 0 2 26 1 0 M END > 24657868 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 2.9161 -6.2335 0.0000 C 0 0 3.2454 -5.6616 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5134 -4.3538 0.0000 N 0 0 4.2309 -4.7611 0.0000 N 0 0 4.0652 -5.5692 0.0000 C 0 0 4.6224 -6.1765 0.0000 S 0 0 5.4282 -5.9978 0.0000 C 0 0 5.9864 -6.6060 0.0000 C 0 0 6.7922 -6.4274 0.0000 C 0 0 7.3509 -7.0344 0.0000 C 0 0 8.1559 -6.8542 0.0000 C 0 0 8.4024 -6.0668 0.0000 C 0 0 7.8437 -5.4597 0.0000 C 0 0 7.0387 -5.6399 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 3 14 2 0 14 15 1 0 15 16 2 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 M END > 24657870 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 3.8049 -7.1400 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.0519 -6.8146 0.0000 N 0 0 5.3115 -7.5980 0.0000 C 0 0 6.0934 -7.8385 0.0000 C 0 0 6.0966 -8.6635 0.0000 C 0 0 5.3129 -8.9214 0.0000 C 0 0 4.8255 -8.2558 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 16 1 0 11 16 1 0 2 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 18 22 1 0 M END > 24658512 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 7.2350 -6.9118 0.0000 C 0 0 6.7891 -6.4257 0.0000 O 0 0 5.9836 -6.6043 0.0000 C 0 0 5.7854 -7.2335 0.0000 O 0 0 5.4258 -5.9964 0.0000 C 0 0 4.6204 -6.1750 0.0000 S 0 0 4.0636 -5.5680 0.0000 C 0 0 4.2291 -4.7603 0.0000 N 0 0 3.5120 -4.3532 0.0000 N 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 3.2442 -5.6603 0.0000 N 0 0 2.9151 -6.2320 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 10 21 1 0 7 21 1 0 21 22 1 0 M END > 24659564 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 7.8509 -9.7053 0.0000 C 0 0 7.4065 -9.2173 0.0000 C 0 0 6.7617 -9.3583 0.0000 O 0 0 7.6575 -8.4310 0.0000 C 0 0 8.4631 -8.2535 0.0000 C 0 0 8.7123 -7.4670 0.0000 C 0 0 8.1557 -6.8580 0.0000 C 0 0 7.3500 -7.0354 0.0000 C 0 0 6.7920 -6.4273 0.0000 N 0 0 5.9861 -6.6059 0.0000 C 0 0 5.7878 -7.2354 0.0000 O 0 0 5.4281 -5.9977 0.0000 C 0 0 4.6223 -6.1764 0.0000 S 0 0 4.0651 -5.5692 0.0000 C 0 0 4.2308 -4.7611 0.0000 N 0 0 3.5133 -4.3538 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2453 -5.6615 0.0000 N 0 0 2.9162 -6.2334 0.0000 C 0 0 7.1009 -7.8219 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 17 28 1 0 14 28 1 0 28 29 1 0 8 30 2 0 4 30 1 0 M END > 24659566 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 2.9161 -6.2335 0.0000 C 0 0 3.2454 -5.6616 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5134 -4.3538 0.0000 N 0 0 4.2309 -4.7611 0.0000 N 0 0 4.0652 -5.5692 0.0000 C 0 0 4.6224 -6.1765 0.0000 S 0 0 5.4282 -5.9978 0.0000 C 0 0 5.9864 -6.6060 0.0000 C 0 0 5.7880 -7.2355 0.0000 O 0 0 6.7922 -6.4274 0.0000 C 0 0 7.3509 -7.0344 0.0000 C 0 0 8.1559 -6.8542 0.0000 C 0 0 8.4024 -6.0668 0.0000 C 0 0 7.8437 -5.4597 0.0000 C 0 0 7.0387 -5.6399 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 3 14 2 0 14 15 1 0 15 16 2 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 M END > 24659568 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 1.1936 -8.7908 0.0000 C 0 0 0.9845 -8.1648 0.0000 O 0 0 1.5312 -7.5465 0.0000 C 0 0 1.2709 -6.7636 0.0000 C 0 0 1.8187 -6.1467 0.0000 C 0 0 2.6268 -6.3127 0.0000 C 0 0 2.8872 -7.0956 0.0000 C 0 0 2.3394 -7.7124 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.8048 -7.1401 0.0000 O 0 0 5.0520 -6.8146 0.0000 N 0 0 5.3116 -7.5981 0.0000 C 0 0 6.1193 -7.7665 0.0000 C 0 0 6.3772 -8.5502 0.0000 C 0 0 5.8276 -9.1653 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 9 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 23 31 1 0 26 31 1 0 M END > 24659600 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 3.8048 -7.1401 0.0000 O 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 2.6268 -6.3127 0.0000 C 0 0 2.8851 -7.0963 0.0000 C 0 0 2.3356 -7.7116 0.0000 C 0 0 1.5279 -7.5436 0.0000 C 0 0 1.2697 -6.7600 0.0000 C 0 0 1.8192 -6.1446 0.0000 C 0 0 5.0520 -6.8146 0.0000 N 0 0 5.3116 -7.5981 0.0000 C 0 0 6.1200 -7.7655 0.0000 C 0 0 6.4492 -8.5143 0.0000 C 0 0 7.2691 -8.4221 0.0000 C 0 0 7.4347 -7.6139 0.0000 C 0 0 6.7173 -7.2066 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 16 1 0 11 16 1 0 4 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 2 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 25 29 1 0 M END > 24659844 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 3.8779 -7.0578 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 3.9840 -5.8635 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 2.6281 -6.3138 0.0000 C 0 0 2.8886 -7.0970 0.0000 C 0 0 2.4059 -7.7574 0.0000 O 0 0 2.8969 -8.4204 0.0000 C 0 0 3.6791 -8.1584 0.0000 C 0 0 3.6716 -7.3334 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3549 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 5.0519 -6.8145 0.0000 N 0 0 5.3116 -7.5980 0.0000 C 0 0 6.1198 -7.7654 0.0000 C 0 0 6.4491 -8.5141 0.0000 C 0 0 7.2689 -8.4219 0.0000 C 0 0 7.4346 -7.6138 0.0000 C 0 0 6.7172 -7.2065 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 6 10 2 0 4 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 2 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 25 29 1 0 M END > 24659846 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 3.8048 -7.1401 0.0000 O 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6268 -6.3127 0.0000 C 0 0 2.8851 -7.0963 0.0000 C 0 0 2.3356 -7.7116 0.0000 C 0 0 1.5279 -7.5436 0.0000 C 0 0 1.2697 -6.7600 0.0000 C 0 0 1.8192 -6.1446 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.0520 -6.8146 0.0000 N 0 0 5.3116 -7.5981 0.0000 C 0 0 6.1200 -7.7655 0.0000 C 0 0 6.4492 -8.5143 0.0000 C 0 0 7.2691 -8.4221 0.0000 C 0 0 7.4347 -7.6139 0.0000 C 0 0 6.7173 -7.2066 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 10 1 0 4 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 2 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 25 29 1 0 M END > 24659848 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 6.2537 -4.6218 0.0000 C 0 0 5.6535 -4.8966 0.0000 C 0 0 4.9805 -4.4188 0.0000 N 0 0 5.0595 -3.5972 0.0000 C 0 0 4.5220 -3.2141 0.0000 O 0 0 5.8104 -3.2544 0.0000 C 0 0 5.8907 -2.4334 0.0000 C 0 0 6.6419 -2.0922 0.0000 C 0 0 7.3129 -2.5723 0.0000 C 0 0 7.2326 -3.3933 0.0000 C 0 0 7.9030 -3.8750 0.0000 O 0 0 7.8379 -4.5317 0.0000 C 0 0 6.4815 -3.7344 0.0000 C 0 0 4.2308 -4.7611 0.0000 C 0 0 4.0652 -5.5692 0.0000 N 0 0 3.2454 -5.6616 0.0000 N 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5134 -4.3538 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 10 13 2 0 6 13 1 0 3 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 17 28 1 0 14 28 1 0 M END > 24660563 > 1 $$$$ SciTegic03261213302D 32 35 0 0 1 0 999 V2000 -2.3749 -1.5780 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.8091 -0.4198 0.0000 N 0 0 -2.5258 -0.0103 0.0000 S 0 0 -2.5228 -0.6702 0.0000 O 0 0 -3.0958 -0.3430 0.0000 O 0 0 -2.5301 0.8152 0.0000 C 0 0 -3.2467 1.2239 0.0000 C 0 0 -3.2509 2.0489 0.0000 C 0 0 -2.5386 2.4651 0.0000 C 0 0 -2.5419 3.1251 0.0000 C 0 0 -1.8220 2.0562 0.0000 C 0 0 -1.8178 1.2313 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 7 13 1 0 2 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 20 24 1 0 24 25 1 0 17 25 2 0 22 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 2 0 26 32 1 0 M END > 24665760 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8504 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0545 0.4334 0.0000 S 0 0 3.7090 0.5188 0.0000 O 0 0 3.4559 -0.0906 0.0000 O 0 0 2.5529 1.0890 0.0000 C 0 0 2.8696 1.8508 0.0000 C 0 0 2.3683 2.5059 0.0000 C 0 0 1.5501 2.3993 0.0000 C 0 0 1.2334 1.6375 0.0000 C 0 0 1.7348 0.9824 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 2 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 M END > 24666494 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8504 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0545 0.4334 0.0000 S 0 0 3.7090 0.5188 0.0000 O 0 0 3.4559 -0.0906 0.0000 O 0 0 2.5529 1.0890 0.0000 C 0 0 2.8696 1.8508 0.0000 C 0 0 2.3683 2.5059 0.0000 C 0 0 1.5501 2.3993 0.0000 C 0 0 1.1491 2.9234 0.0000 F 0 0 1.2334 1.6375 0.0000 C 0 0 1.7348 0.9824 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 2 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 M END > 24666496 > 1 $$$$ SciTegic03261213302D 23 26 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.0561 0.4327 0.0000 C 0 0 3.8746 0.5387 0.0000 C 0 0 4.1937 1.2996 0.0000 C 0 0 5.0120 1.4040 0.0000 C 0 0 5.5115 0.7473 0.0000 C 0 0 5.1926 -0.0136 0.0000 C 0 0 4.3743 -0.1178 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 14 22 1 0 22 23 1 0 11 23 1 0 M END > 24666498 > 1 $$$$ SciTegic03261213302D 29 34 0 0 0 0 999 V2000 -0.9367 -4.0434 0.0000 F 0 0 -0.3655 -3.7128 0.0000 C 0 0 -0.3683 -2.8908 0.0000 C 0 0 0.3523 -2.4672 0.0000 C 0 0 1.0656 -2.8860 0.0000 C 0 0 1.0683 -3.7082 0.0000 C 0 0 0.3578 -4.1316 0.0000 C 0 0 1.8512 -3.9563 0.0000 N 0 0 2.3303 -3.3030 0.0000 N 0 0 1.8433 -2.6443 0.0000 N 0 0 2.1007 -1.8601 0.0000 C 0 0 1.5504 -1.2455 0.0000 C 0 0 1.8075 -0.4617 0.0000 C 0 0 2.6149 -0.2924 0.0000 N 0 0 3.1652 -0.9071 0.0000 C 0 0 2.9080 -1.6909 0.0000 C 0 0 2.8739 0.4913 0.0000 C 0 0 2.4345 0.9838 0.0000 O 0 0 3.6819 0.6595 0.0000 N 0 0 3.9405 1.4401 0.0000 C 0 0 4.6112 0.9586 0.0000 C 0 0 4.2467 1.5610 0.0000 C 0 0 3.4005 1.4927 0.0000 C 0 0 2.6560 2.0369 0.0000 C 0 0 2.8989 2.7708 0.0000 C 0 0 3.8270 2.8458 0.0000 C 0 0 4.4955 2.3916 0.0000 C 0 0 4.1757 2.2695 0.0000 C 0 0 3.0124 1.3651 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 22 27 1 0 26 28 1 0 20 28 1 0 24 29 1 0 20 29 1 0 M END > 24666500 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 4.1359 -7.7435 0.0000 C 0 0 3.8815 -7.1345 0.0000 C 0 0 3.0629 -7.0286 0.0000 S 0 0 2.6625 -7.5532 0.0000 O 0 0 3.3170 -7.6378 0.0000 O 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 2 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 6 11 1 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 2 0 12 21 1 0 15 21 1 0 M END > 24666502 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 1.1630 -9.5229 0.0000 F 0 0 1.5629 -8.9979 0.0000 C 0 0 2.3813 -9.1027 0.0000 C 0 0 2.8811 -8.4464 0.0000 C 0 0 2.5627 -7.6853 0.0000 C 0 0 1.7444 -7.5805 0.0000 C 0 0 1.2445 -8.2368 0.0000 C 0 0 3.0629 -7.0286 0.0000 S 0 0 3.7175 -7.1126 0.0000 O 0 0 3.3175 -7.6375 0.0000 O 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 17 26 1 0 20 26 1 0 M END > 24666504 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 -0.9379 -4.0432 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0561 0.4327 0.0000 C 0 0 2.6556 0.9572 0.0000 O 0 0 3.8746 0.5387 0.0000 C 0 0 4.3743 -0.1178 0.0000 C 0 0 5.1926 -0.0135 0.0000 C 0 0 5.5115 0.7473 0.0000 C 0 0 5.0120 1.4039 0.0000 C 0 0 4.1937 1.2995 0.0000 C 0 0 3.7940 1.8248 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 M END > 24666506 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 6.1754 -7.4189 0.0000 F 0 0 5.5206 -7.3370 0.0000 C 0 0 5.0225 -7.9947 0.0000 C 0 0 4.2040 -7.8922 0.0000 C 0 0 3.8832 -7.1321 0.0000 C 0 0 4.3814 -6.4744 0.0000 C 0 0 5.2000 -6.5768 0.0000 C 0 0 3.0645 -7.0279 0.0000 C 0 0 2.6651 -7.5533 0.0000 O 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5609 0.0000 F 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 2 0 16 25 1 0 19 25 1 0 M END > 24666508 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1981 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.0561 0.4327 0.0000 C 0 0 3.8747 0.5387 0.0000 C 0 0 4.2751 0.0142 0.0000 O 0 0 4.1927 1.3004 0.0000 N 0 0 5.0113 1.4065 0.0000 C 0 0 5.5108 0.7499 0.0000 C 0 0 6.3292 0.8542 0.0000 C 0 0 6.6481 1.6151 0.0000 C 0 0 6.1486 2.2717 0.0000 C 0 0 5.3302 2.1673 0.0000 C 0 0 4.9306 2.6927 0.0000 F 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 14 26 1 0 26 27 1 0 11 27 1 0 M END > 24666512 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 F 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 3.0561 0.4327 0.0000 C 0 0 2.6556 0.9572 0.0000 O 0 0 3.8746 0.5387 0.0000 C 0 0 4.1937 1.2996 0.0000 C 0 0 3.7941 1.8248 0.0000 F 0 0 5.0120 1.4040 0.0000 C 0 0 5.5115 0.7473 0.0000 C 0 0 5.1926 -0.0136 0.0000 C 0 0 4.3743 -0.1178 0.0000 C 0 0 4.1192 -0.7266 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 19 25 1 0 25 26 1 0 M END > 24666514 > 1 $$$$ SciTegic03261213302D 23 25 0 0 1 0 999 V2000 4.4229 -5.3707 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 2.9160 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.8048 -7.1401 0.0000 O 0 0 5.0520 -6.8146 0.0000 N 0 0 5.3117 -7.5981 0.0000 C 0 0 6.0935 -7.8387 0.0000 C 0 0 6.0967 -8.6637 0.0000 C 0 0 5.3130 -8.9216 0.0000 C 0 0 4.8256 -8.2560 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 2 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 19 23 1 0 M END > 24673276 > 1 $$$$ SciTegic03261213302D 25 27 0 0 1 0 999 V2000 4.3234 -4.6198 0.0000 C 0 0 4.5318 -5.2460 0.0000 C 0 0 5.1782 -5.3786 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 2.9160 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.8048 -7.1401 0.0000 O 0 0 5.0520 -6.8146 0.0000 N 0 0 5.3117 -7.5981 0.0000 C 0 0 6.0935 -7.8387 0.0000 C 0 0 6.0967 -8.6637 0.0000 C 0 0 5.3130 -8.9216 0.0000 C 0 0 4.8256 -8.2560 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 4 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 21 25 1 0 M END > 24673278 > 1 $$$$ SciTegic03261213302D 19 21 0 0 0 0 999 V2000 5.4651 -3.9741 0.0000 O 0 0 4.8183 -3.8427 0.0000 C 0 0 4.6089 -3.2169 0.0000 O 0 0 4.2718 -4.4612 0.0000 C 0 0 4.5324 -5.2438 0.0000 C 0 0 3.9849 -5.8610 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.4636 -4.2955 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 8 19 2 0 4 19 1 0 M END > 24707383 > 1 $$$$ SciTegic03261213302D 16 18 0 0 0 0 999 V2000 -0.5578 -5.2805 0.0000 C 0 0 -1.1275 -4.9401 0.0000 C 0 0 -1.7070 -5.2636 0.0000 O 0 0 -1.1148 -4.1105 0.0000 N 0 0 -0.3907 -3.7059 0.0000 C 0 0 0.3885 -4.1378 0.0000 C 0 0 1.0639 -3.6947 0.0000 C 0 0 1.8418 -3.9570 0.0000 N 0 0 2.3266 -3.3065 0.0000 N 0 0 1.8563 -2.6296 0.0000 N 0 0 1.0916 -2.9091 0.0000 C 0 0 0.3396 -2.4787 0.0000 C 0 0 0.2145 -1.6900 0.0000 N 0 0 -0.6589 -1.5699 0.0000 N 0 0 -1.0014 -2.3160 0.0000 N 0 0 -0.3827 -2.8809 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 7 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 5 16 1 0 12 16 2 0 M END > 24838614 > 1 $$$$ SciTegic03261213302D 31 35 0 0 1 0 999 V2000 3.3514 -4.4120 0.0000 O 0 0 2.9124 -4.9048 0.0000 C 0 0 3.1717 -5.6883 0.0000 C 0 0 3.9799 -5.8559 0.0000 O 0 0 4.2393 -6.6395 0.0000 C 0 0 5.0468 -6.8081 0.0000 C 0 0 5.3045 -7.5918 0.0000 C 0 0 4.7561 -8.2044 0.0000 C 0 0 3.9472 -8.0380 0.0000 C 0 0 3.6894 -7.2544 0.0000 C 0 0 4.9547 -9.0055 0.0000 N 0 0 4.4335 -9.6256 0.0000 C 0 0 3.7755 -9.5753 0.0000 O 0 0 4.8600 -10.3275 0.0000 C 0 0 4.6170 -11.1181 0.0000 C 0 0 5.1951 -11.7216 0.0000 C 0 0 5.9945 -11.5295 0.0000 C 0 0 6.2351 -10.7291 0.0000 C 0 0 5.6594 -10.1354 0.0000 C 0 0 5.7203 -9.3163 0.0000 C 0 0 6.2811 -8.9685 0.0000 O 0 0 2.1042 -4.7371 0.0000 C 0 0 1.8448 -3.9536 0.0000 N 0 0 2.3302 -3.2939 0.0000 N 0 0 1.8496 -2.6417 0.0000 N 0 0 1.0673 -2.8915 0.0000 C 0 0 0.3559 -2.4696 0.0000 C 0 0 -0.3664 -2.8900 0.0000 C 0 0 -0.3673 -3.7122 0.0000 C 0 0 0.3542 -4.1340 0.0000 C 0 0 1.0664 -3.7136 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 8 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 19 20 1 0 11 20 1 0 20 21 2 0 2 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 23 31 1 0 26 31 1 0 M END > 24844874 > 1 $$$$ SciTegic03261213302D 23 25 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 4.2438 -6.6471 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.6026 -6.2012 0.0000 N 0 3 6.2484 -6.3369 0.0000 O 0 0 5.3973 -5.5739 0.0000 O 0 5 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M CHG 2 11 1 13 -1 M END > 24844914 > 1 $$$$ SciTegic03261213302D 30 34 0 0 1 0 999 V2000 3.2398 -2.0209 0.0000 O 0 0 3.5673 -2.5954 0.0000 C 0 0 3.1495 -3.3091 0.0000 C 0 0 2.3225 -3.3048 0.0000 N 0 0 1.8533 -3.9598 0.0000 N 0 0 1.0691 -3.7105 0.0000 C 0 0 0.3568 -4.1341 0.0000 C 0 0 -0.3675 -3.7139 0.0000 C 0 0 -0.3695 -2.8901 0.0000 C 0 0 0.3529 -2.4664 0.0000 C 0 0 1.0671 -2.8867 0.0000 C 0 0 1.8502 -2.6337 0.0000 N 0 0 4.3942 -2.5997 0.0000 N 0 0 4.8120 -1.8883 0.0000 C 0 0 5.6456 -1.8994 0.0000 C 0 0 6.0526 -2.6170 0.0000 C 0 0 6.8776 -2.6231 0.0000 C 0 0 7.2846 -3.3407 0.0000 C 0 0 6.8668 -4.0520 0.0000 C 0 0 7.2734 -4.7721 0.0000 N 0 0 6.8536 -5.4847 0.0000 C 0 0 6.1923 -5.4785 0.0000 O 0 0 7.2602 -6.2047 0.0000 C 0 0 6.9123 -6.9468 0.0000 C 0 0 7.5225 -7.5045 0.0000 C 0 0 8.2414 -7.0966 0.0000 C 0 0 8.0756 -6.2869 0.0000 O 0 0 6.0418 -4.0460 0.0000 C 0 0 5.6348 -3.3284 0.0000 C 0 0 4.8098 -3.3223 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 1 0 11 12 2 0 4 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 23 27 1 0 19 28 1 0 28 29 2 0 16 29 1 0 29 30 1 0 13 30 1 0 M END > 24851386 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 3.3998 -9.8817 0.0000 N 0 0 3.8985 -9.4494 0.0000 C 0 0 4.5222 -9.6654 0.0000 O 0 0 3.7423 -8.6403 0.0000 C 0 0 2.9958 -8.2893 0.0000 C 0 0 3.0990 -7.4707 0.0000 C 0 0 3.9015 -7.3278 0.0000 C 0 0 4.3069 -8.0388 0.0000 S 0 0 4.3133 -6.6124 0.0000 C 0 0 5.1331 -6.5202 0.0000 C 0 0 5.2988 -5.7120 0.0000 C 0 0 4.5813 -5.3048 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 4 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 9 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 24851504 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -0.5182 -1.3220 0.0000 C 0 0 -1.0882 -1.6547 0.0000 N 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.8091 -0.4197 0.0000 C 0 0 -2.5249 -0.0094 0.0000 C 0 0 -2.5275 0.8156 0.0000 C 0 0 -1.8143 1.2303 0.0000 N 0 0 -1.8151 2.0557 0.0000 C 0 0 -1.1010 2.4696 0.0000 C 0 0 -1.1018 3.2951 0.0000 C 0 0 -1.8175 3.7055 0.0000 C 0 0 -1.8201 4.5305 0.0000 C 0 0 -1.1069 4.9451 0.0000 C 0 0 -0.3911 4.5348 0.0000 C 0 0 -0.3886 3.7098 0.0000 C 0 0 0.1840 3.3816 0.0000 F 0 0 -1.0986 0.8200 0.0000 C 0 0 -1.0959 -0.0050 0.0000 C 0 0 -1.0840 -2.4802 0.0000 C 0 0 -1.6540 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 15 16 1 0 7 17 1 0 17 18 1 0 4 18 1 0 2 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 24 28 1 0 28 29 2 0 21 29 1 0 M END > 24854092 > 1 $$$$ SciTegic03261213302D 25 28 0 0 1 0 999 V2000 4.6682 1.4466 0.0000 N 0 0 5.0653 0.9195 0.0000 C 0 0 5.7204 1.0000 0.0000 O 0 0 4.7430 0.1610 0.0000 C 0 0 3.9394 -0.0259 0.0000 C 0 0 3.8690 -0.8479 0.0000 C 0 0 4.6238 -1.1558 0.0000 C 0 0 5.1691 -0.5454 0.0000 S 0 0 4.8766 -1.9416 0.0000 C 0 0 5.6588 -2.2036 0.0000 C 0 0 5.6515 -3.0285 0.0000 C 0 0 4.8647 -3.2764 0.0000 C 0 0 4.3977 -2.6049 0.0000 N 0 0 3.5723 -2.5992 0.0000 C 0 0 3.2464 -2.0252 0.0000 O 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 4 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 9 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 2 0 17 25 1 0 M END > 24855860 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 4.9659 -8.8413 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 5.0513 -6.8156 0.0000 N 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.6940 -7.2624 0.0000 N 0 0 3.9519 -8.0460 0.0000 C 0 0 3.4020 -8.6615 0.0000 C 0 0 2.5891 -8.5708 0.0000 C 0 0 2.2576 -9.3262 0.0000 N 0 0 2.8737 -9.8749 0.0000 N 0 0 2.8083 -10.5317 0.0000 C 0 0 3.5859 -9.4585 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 5 19 1 0 19 20 2 0 2 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 1 0 21 26 2 0 M END > 24855902 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 6.1726 -4.2906 0.0000 C 0 0 6.2399 -4.9468 0.0000 N 0 0 6.8420 -5.2164 0.0000 C 0 0 5.5716 -5.4306 0.0000 C 0 0 4.9695 -5.1610 0.0000 O 0 0 5.6558 -6.2499 0.0000 C 0 0 6.3585 -6.6525 0.0000 N 0 0 6.1998 -7.4580 0.0000 C 0 0 6.7001 -8.1161 0.0000 C 0 0 6.3653 -8.8815 0.0000 C 0 0 5.5490 -8.9764 0.0000 C 0 0 5.2887 -9.5825 0.0000 Cl 0 0 5.0476 -8.3082 0.0000 C 0 0 5.3835 -7.5529 0.0000 N 0 0 5.0443 -6.8053 0.0000 C 0 0 4.2379 -6.6380 0.0000 C 0 0 3.9786 -5.8548 0.0000 N 0 0 3.1709 -5.6872 0.0000 C 0 0 2.9116 -4.9040 0.0000 C 0 0 2.1037 -4.7365 0.0000 C 0 0 1.8443 -3.9533 0.0000 N 0 0 2.3296 -3.2939 0.0000 N 0 0 1.8492 -2.6420 0.0000 N 0 0 1.0672 -2.8916 0.0000 C 0 0 0.3562 -2.4700 0.0000 C 0 0 -0.3659 -2.8901 0.0000 C 0 0 -0.3667 -3.7120 0.0000 C 0 0 0.3544 -4.1337 0.0000 C 0 0 1.0664 -3.7134 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 8 14 1 0 14 15 1 0 6 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 M END > 24858102 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 3.9840 -7.1844 0.0000 C 0 0 4.3133 -6.6124 0.0000 N 0 0 5.1331 -6.5202 0.0000 N 0 0 5.2988 -5.7120 0.0000 C 0 0 4.5813 -5.3048 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 6.0502 -5.3708 0.0000 C 0 0 6.7528 -5.7979 0.0000 C 0 0 7.4762 -5.4014 0.0000 C 0 0 7.4944 -4.5766 0.0000 C 0 0 6.7893 -4.1485 0.0000 C 0 0 6.0659 -4.5450 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 2 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 4 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 M END > 24859746 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 4.4229 -5.3707 0.0000 O 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 4.9659 -8.8413 0.0000 O 0 0 3.9519 -8.0460 0.0000 N 0 0 3.4007 -8.6604 0.0000 C 0 0 2.5929 -8.4907 0.0000 C 0 0 2.0417 -9.1051 0.0000 C 0 0 1.2339 -8.9354 0.0000 N 0 0 0.9098 -8.1844 0.0000 C 0 0 0.0894 -8.2709 0.0000 C 0 0 -0.0818 -9.0780 0.0000 C 0 0 0.6327 -9.4902 0.0000 C 0 0 0.7059 -10.1461 0.0000 O 0 0 3.6940 -7.2624 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 2 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 24 28 1 0 28 29 2 0 20 30 1 0 15 30 1 0 M END > 24860418 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 3.8034 -7.1381 0.0000 O 0 0 4.2421 -6.6455 0.0000 C 0 0 5.0499 -6.8128 0.0000 C 0 0 5.3095 -7.5959 0.0000 C 0 0 6.1173 -7.7632 0.0000 C 0 0 6.4464 -8.5116 0.0000 O 0 0 7.2659 -8.4195 0.0000 C 0 0 7.4314 -7.6117 0.0000 N 0 0 6.7143 -7.2046 0.0000 N 0 0 7.8223 -9.0285 0.0000 C 0 0 7.7116 -9.8359 0.0000 C 0 0 8.4584 -10.1856 0.0000 C 0 0 9.0217 -9.5836 0.0000 S 0 0 8.6232 -8.8617 0.0000 C 0 0 3.9826 -5.8623 0.0000 N 0 0 3.1746 -5.6950 0.0000 C 0 0 2.9151 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 5 9 2 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 10 14 2 0 2 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 M END > 24860958 > 1 $$$$ SciTegic03261213302D 27 30 0 0 1 0 999 V2000 -5.4723 2.0316 0.0000 C 0 0 -4.9491 1.6294 0.0000 O 0 0 -5.0571 0.8110 0.0000 C 0 0 -4.4026 0.3079 0.0000 C 0 0 -3.7927 0.5601 0.0000 O 0 0 -4.5103 -0.5090 0.0000 N 0 0 -5.2327 -0.9072 0.0000 C 0 0 -5.0773 -1.7175 0.0000 C 0 0 -4.2588 -1.8200 0.0000 C 0 0 -3.9222 -1.0738 0.0000 C 0 0 -3.1020 -0.9822 0.0000 C 0 0 -2.6941 -0.2651 0.0000 C 0 0 -1.8860 -0.4313 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5459 -1.5916 0.0000 S 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 6 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 11 15 1 0 14 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 22 26 1 0 26 27 2 0 19 27 1 0 M END > 24861648 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 -4.9707 1.4653 0.0000 C 0 0 -5.0571 0.8110 0.0000 C 0 0 -5.6670 0.5588 0.0000 C 0 0 -4.4027 0.3080 0.0000 C 0 0 -4.5103 -0.5090 0.0000 N 0 0 -5.2328 -0.9072 0.0000 C 0 0 -5.0773 -1.7175 0.0000 C 0 0 -4.2588 -1.8200 0.0000 C 0 0 -3.9223 -1.0738 0.0000 C 0 0 -3.1020 -0.9822 0.0000 C 0 0 -2.6942 -0.2650 0.0000 C 0 0 -1.8860 -0.4313 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5460 -1.5916 0.0000 S 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 5 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 10 14 1 0 13 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 21 25 1 0 25 26 2 0 18 26 1 0 M END > 24862864 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 3.8048 -7.1400 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3116 -7.5980 0.0000 N 0 0 4.7620 -8.2133 0.0000 N 0 0 5.0199 -8.9970 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 6.5590 -7.2744 0.0000 O 0 0 6.0856 -9.9493 0.0000 N 0 0 5.6005 -10.6080 0.0000 C 0 0 6.0891 -11.2728 0.0000 C 0 0 6.8723 -11.0136 0.0000 C 0 0 6.8678 -10.1886 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 4 9 1 0 9 10 2 0 7 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 11 15 1 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 M END > 24864978 > 1 $$$$ SciTegic03261213302D 25 28 0 0 1 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.8649 -3.7167 0.0000 C 0 0 -2.6701 -3.8962 0.0000 C 0 0 -3.0897 -3.1859 0.0000 C 0 0 -2.5437 -2.5673 0.0000 C 0 0 -2.7186 -1.7607 0.0000 C 0 0 -2.2196 -1.1160 0.0000 C 0 0 -2.6924 -0.4400 0.0000 C 0 0 -3.4815 -0.6807 0.0000 C 0 0 -3.4964 -1.5056 0.0000 S 0 0 -4.1403 -0.1858 0.0000 C 0 0 -4.7476 -0.4441 0.0000 O 0 0 -4.0606 0.4694 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 13 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 1 0 21 23 1 0 23 24 2 0 23 25 1 0 M END > 24867818 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9833 -5.8647 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 3.9497 -8.0475 0.0000 C 0 0 4.7570 -8.2173 0.0000 C 0 0 5.0137 -9.0014 0.0000 C 0 0 4.4631 -9.6156 0.0000 N 0 0 3.6557 -9.4459 0.0000 C 0 0 3.3990 -8.6619 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 24872001 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 9.2695 -6.3638 0.0000 C 0 0 8.8323 -6.8581 0.0000 C 0 0 9.0941 -7.6405 0.0000 C 0 0 8.5476 -8.2585 0.0000 C 0 0 8.7570 -8.8843 0.0000 C 0 0 7.7391 -8.0941 0.0000 N 0 0 7.4771 -7.3117 0.0000 C 0 0 8.0238 -6.6937 0.0000 N 0 0 6.6685 -7.1459 0.0000 N 0 0 6.1210 -7.7630 0.0000 C 0 0 5.3128 -7.5974 0.0000 C 0 0 5.0521 -6.8147 0.0000 C 0 0 4.2439 -6.6472 0.0000 C 0 0 3.9841 -5.8637 0.0000 N 0 0 3.1758 -5.6963 0.0000 C 0 0 2.7370 -6.1892 0.0000 O 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5998 -6.1976 0.0000 C 0 0 6.4079 -6.3632 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 2 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 12 28 1 0 28 29 1 0 9 29 1 0 M END > 24872399 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 4.2832 -10.8883 0.0000 C 0 0 4.7237 -10.3969 0.0000 C 0 0 5.5311 -10.5666 0.0000 C 0 0 6.0817 -9.9522 0.0000 C 0 0 6.7276 -10.0880 0.0000 C 0 0 5.8250 -9.1682 0.0000 N 0 0 5.0176 -8.9985 0.0000 C 0 0 4.4670 -9.6128 0.0000 N 0 0 4.7596 -8.2144 0.0000 N 0 0 5.3092 -7.5992 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 2 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 12 27 1 0 27 28 1 0 9 28 1 0 M END > 24872413 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 3.4800 -3.8848 0.0000 C 0 0 3.1540 -3.3109 0.0000 C 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 4.3976 -2.6049 0.0000 N 0 0 4.8157 -1.8931 0.0000 C 0 0 5.6411 -1.8987 0.0000 C 0 0 6.0600 -1.1880 0.0000 C 0 0 6.8849 -1.1953 0.0000 C 0 0 7.2910 -1.9134 0.0000 N 0 0 6.8723 -2.6242 0.0000 C 0 0 6.0472 -2.6169 0.0000 C 0 0 8.1164 -1.9207 0.0000 C 0 0 8.5365 -1.2107 0.0000 N 0 0 9.3614 -1.2193 0.0000 C 0 0 9.6974 -0.6512 0.0000 C 0 0 9.7664 -1.9380 0.0000 C 0 0 9.3464 -2.6482 0.0000 C 0 0 9.6704 -3.2232 0.0000 C 0 0 8.5215 -2.6395 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 12 1 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 13 20 1 0 2 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 23 28 1 0 28 29 2 0 21 29 1 0 M END > 24872419 > 1 $$$$ SciTegic03261213302D 28 31 0 0 1 0 999 V2000 3.4800 -3.8848 0.0000 C 0 0 3.1540 -3.3109 0.0000 C 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 4.3976 -2.6049 0.0000 N 0 0 4.8157 -1.8931 0.0000 C 0 0 5.6411 -1.8987 0.0000 C 0 0 6.0591 -1.1870 0.0000 N 0 0 5.7216 -0.4419 0.0000 N 0 0 6.3376 0.1067 0.0000 N 0 0 7.0498 -0.3096 0.0000 N 0 0 6.8739 -1.1156 0.0000 C 0 0 7.3100 -1.6111 0.0000 O 0 0 7.8057 0.0220 0.0000 C 0 0 7.9568 0.8302 0.0000 C 0 0 8.7352 1.1039 0.0000 C 0 0 9.3613 0.5668 0.0000 C 0 0 9.2091 -0.2441 0.0000 C 0 0 8.4309 -0.5177 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 8 12 1 0 12 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 2 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 2 0 20 28 1 0 M END > 24872801 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -1.6528 -3.7929 0.0000 O 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -2.5184 -6.5974 0.0000 C 0 0 -2.5208 -7.4228 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -1.8067 -7.8359 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9200 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 C 0 0 3.2399 -0.9839 0.0000 C 0 0 2.9237 -1.7459 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 2 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 16 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 22 27 1 0 M END > 24878193 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 0.2016 -7.5070 0.0000 C 0 0 -0.3696 -7.8376 0.0000 C 0 0 -0.3689 -8.4976 0.0000 C 0 0 -1.0848 -7.4253 0.0000 C 0 0 -1.0859 -6.5998 0.0000 N 0 0 -1.8000 -6.1868 0.0000 C 0 0 -1.7993 -5.3618 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 10 1 0 8 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 16 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 22 27 1 0 M END > 24878717 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -0.5138 -5.2812 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.8027 -6.1863 0.0000 C 0 0 -2.5185 -6.5975 0.0000 C 0 0 -2.5208 -7.4229 0.0000 N 0 0 -3.2356 -7.8348 0.0000 C 0 0 -3.2364 -8.6597 0.0000 C 0 0 -2.5223 -9.0729 0.0000 C 0 0 -1.8074 -8.6610 0.0000 C 0 0 -1.8067 -7.8360 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 6 11 1 0 2 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 17 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 23 28 1 0 M END > 24878757 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -0.5138 -5.2812 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -2.5185 -6.5975 0.0000 N 0 0 -2.5220 -7.4225 0.0000 C 0 0 -3.2383 -7.8318 0.0000 C 0 0 -3.9509 -7.4163 0.0000 C 0 0 -3.9474 -6.5913 0.0000 C 0 0 -3.2312 -6.1819 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 10 1 0 2 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 16 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 22 27 1 0 M END > 24878765 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 4.9656 -8.8417 0.0000 Cl 0 0 4.7593 -8.2148 0.0000 C 0 0 5.3090 -7.5996 0.0000 C 0 0 5.0511 -6.8160 0.0000 C 0 0 4.2436 -6.6475 0.0000 C 0 0 3.6938 -7.2627 0.0000 C 0 0 3.9517 -8.0463 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 4.7734 -5.8544 0.0000 C 0 0 4.7258 -5.0308 0.0000 C 0 0 3.9022 -5.0784 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 8 11 1 0 8 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 24883011 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 3.3549 -4.4198 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 3.9840 -5.8635 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0519 -6.8145 0.0000 N 0 0 5.6492 -6.2556 0.0000 N 0 0 6.3666 -6.6629 0.0000 C 0 0 6.2010 -7.4710 0.0000 O 0 0 5.3812 -7.5632 0.0000 C 0 0 5.0519 -8.1352 0.0000 O 0 0 7.1182 -6.3216 0.0000 C 0 0 7.3341 -5.5355 0.0000 C 0 0 8.1586 -5.5077 0.0000 C 0 0 8.4399 -6.2832 0.0000 C 0 0 7.7892 -6.7904 0.0000 S 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 16 20 1 0 20 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 22 26 1 0 M END > 24885507 > 1 $$$$ SciTegic03261213302D 31 35 0 0 1 0 999 V2000 3.3556 -4.4140 0.0000 C 0 0 2.9159 -4.9076 0.0000 C 0 0 2.1063 -4.7397 0.0000 C 0 0 1.8464 -3.9547 0.0000 N 0 0 2.3327 -3.2939 0.0000 N 0 0 1.8514 -2.6405 0.0000 N 0 0 1.0676 -2.8908 0.0000 C 0 0 0.3550 -2.4682 0.0000 C 0 0 -0.3687 -2.8893 0.0000 C 0 0 -0.3695 -3.7129 0.0000 C 0 0 0.3532 -4.1354 0.0000 C 0 0 1.0668 -3.7144 0.0000 C 0 0 3.1757 -5.6925 0.0000 C 0 0 2.7359 -6.1861 0.0000 O 0 0 3.9851 -5.8603 0.0000 N 0 0 4.2715 -6.6575 0.0000 C 0 0 5.0864 -6.8051 0.0000 C 0 0 5.6086 -6.1870 0.0000 C 0 0 5.3295 -5.4107 0.0000 C 0 0 4.5283 -5.2523 0.0000 C 0 0 5.9708 -5.4315 0.0000 C 0 0 6.7998 -5.3687 0.0000 C 0 0 7.0869 -4.7733 0.0000 O 0 0 7.2629 -6.0509 0.0000 C 0 0 8.0849 -5.9848 0.0000 C 0 0 8.5551 -6.6705 0.0000 C 0 0 9.2142 -6.6196 0.0000 C 0 0 8.1928 -7.4260 0.0000 C 0 0 7.3706 -7.4746 0.0000 C 0 0 6.9007 -6.8065 0.0000 C 0 0 6.0856 -6.8585 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 15 20 1 0 18 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 28 29 1 0 29 30 2 0 24 30 1 0 30 31 1 0 18 31 1 0 M END > 24885771 > 1 $$$$ SciTegic03261213302D 30 34 0 0 1 0 999 V2000 1.6664 -5.2332 0.0000 C 0 0 2.1063 -4.7397 0.0000 C 0 0 2.9159 -4.9076 0.0000 C 0 0 3.3556 -4.4140 0.0000 O 0 0 3.1755 -5.6924 0.0000 N 0 0 4.0004 -5.8853 0.0000 C 0 0 4.2407 -6.6779 0.0000 C 0 0 3.6866 -7.2676 0.0000 C 0 0 2.8834 -7.0795 0.0000 C 0 0 2.6339 -6.3019 0.0000 C 0 0 2.9777 -7.7142 0.0000 C 0 0 3.0106 -8.5450 0.0000 C 0 0 2.4522 -8.8986 0.0000 O 0 0 3.7416 -8.9266 0.0000 C 0 0 3.7703 -9.7507 0.0000 C 0 0 4.5055 -10.1390 0.0000 C 0 0 4.5307 -10.7996 0.0000 C 0 0 5.2144 -9.6923 0.0000 C 0 0 5.1682 -8.8700 0.0000 C 0 0 4.4505 -8.4799 0.0000 C 0 0 4.4085 -7.6642 0.0000 O 0 0 1.8464 -3.9548 0.0000 N 0 0 2.3327 -3.2938 0.0000 N 0 0 1.8513 -2.6405 0.0000 N 0 0 1.0676 -2.8908 0.0000 C 0 0 0.3549 -2.4681 0.0000 C 0 0 -0.3686 -2.8893 0.0000 C 0 0 -0.3695 -3.7129 0.0000 C 0 0 0.3532 -4.1355 0.0000 C 0 0 1.0668 -3.7144 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 10 1 0 8 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 2 0 14 20 1 0 20 21 1 0 8 21 1 0 2 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 22 30 1 0 25 30 1 0 M END > 24885775 > 1 $$$$ SciTegic03261213302D 31 35 0 0 1 0 999 V2000 6.5055 -9.7058 0.0000 C 0 0 5.9515 -10.0665 0.0000 O 0 0 5.2144 -9.6923 0.0000 C 0 0 4.5055 -10.1390 0.0000 C 0 0 3.7703 -9.7507 0.0000 C 0 0 3.7416 -8.9266 0.0000 C 0 0 3.0106 -8.5450 0.0000 C 0 0 2.4522 -8.8986 0.0000 O 0 0 2.9777 -7.7142 0.0000 C 0 0 3.6866 -7.2676 0.0000 C 0 0 4.2407 -6.6779 0.0000 C 0 0 4.0004 -5.8853 0.0000 C 0 0 3.1755 -5.6924 0.0000 N 0 0 2.6339 -6.3019 0.0000 C 0 0 2.8834 -7.0795 0.0000 C 0 0 2.9159 -4.9076 0.0000 C 0 0 3.3556 -4.4140 0.0000 O 0 0 2.1063 -4.7397 0.0000 C 0 0 1.6664 -5.2332 0.0000 C 0 0 1.8464 -3.9548 0.0000 N 0 0 2.3327 -3.2938 0.0000 N 0 0 1.8513 -2.6405 0.0000 N 0 0 1.0676 -2.8908 0.0000 C 0 0 0.3549 -2.4681 0.0000 C 0 0 -0.3686 -2.8893 0.0000 C 0 0 -0.3695 -3.7129 0.0000 C 0 0 0.3532 -4.1355 0.0000 C 0 0 1.0668 -3.7144 0.0000 C 0 0 4.4085 -7.6642 0.0000 O 0 0 4.4505 -8.4799 0.0000 C 0 0 5.1682 -8.8700 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 10 29 1 0 29 30 1 0 6 30 1 0 30 31 2 0 3 31 1 0 M END > 24889243 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -0.3879 -8.5059 0.0000 C 0 0 -0.3842 -7.8459 0.0000 C 0 0 -1.0964 -7.4285 0.0000 C 0 0 -1.0916 -6.6031 0.0000 O 0 0 -1.8039 -6.1859 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -3.2328 -6.1797 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 17 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 23 28 1 0 M END > 24890125 > 1 $$$$ SciTegic03261213302D 28 32 0 0 0 0 999 V2000 4.4311 -5.3703 0.0000 C 0 0 3.9906 -5.8647 0.0000 N 0 0 3.1796 -5.6965 0.0000 C 0 0 2.7391 -6.1909 0.0000 O 0 0 2.9193 -4.9103 0.0000 C 0 0 2.1084 -4.7421 0.0000 C 0 0 1.8480 -3.9559 0.0000 N 0 0 2.3352 -3.2939 0.0000 N 0 0 1.8530 -2.6393 0.0000 N 0 0 1.0679 -2.8901 0.0000 C 0 0 0.3540 -2.4667 0.0000 C 0 0 -0.3708 -2.8887 0.0000 C 0 0 -0.3717 -3.7136 0.0000 C 0 0 0.3523 -4.1368 0.0000 C 0 0 1.0671 -3.7151 0.0000 C 0 0 4.2504 -6.6498 0.0000 C 0 0 5.0339 -6.9004 0.0000 N 0 0 4.9910 -7.7117 0.0000 C 0 0 4.2497 -7.9680 0.0000 C 0 0 4.0246 -8.7421 0.0000 C 0 0 4.6647 -9.3591 0.0000 C 0 0 5.4495 -9.1099 0.0000 C 0 0 5.6218 -8.3032 0.0000 C 0 0 6.4108 -8.1917 0.0000 C 0 0 6.7811 -8.9897 0.0000 N 0 0 6.1696 -9.5349 0.0000 N 0 0 6.2341 -10.1940 0.0000 C 0 0 3.7717 -7.3027 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 2 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 18 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 22 26 1 0 26 27 1 0 19 28 1 0 16 28 1 0 M END > 24891143 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 6.3373 -8.3930 0.0000 C 0 0 6.1304 -7.7649 0.0000 C 0 0 5.3147 -7.5925 0.0000 N 0 0 5.0545 -6.8097 0.0000 C 0 0 4.2463 -6.6439 0.0000 N 0 0 3.9860 -5.8610 0.0000 C 0 0 3.1762 -5.6932 0.0000 N 0 0 2.9163 -4.9079 0.0000 C 0 0 3.3562 -4.4143 0.0000 O 0 0 2.1065 -4.7401 0.0000 C 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3331 -3.2938 0.0000 N 0 0 1.8516 -2.6403 0.0000 N 0 0 1.0677 -2.8907 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8891 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3530 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 4.5338 -5.2441 0.0000 C 0 0 5.3419 -5.4099 0.0000 C 0 0 5.6022 -6.1927 0.0000 C 0 0 6.4104 -6.3585 0.0000 C 0 0 6.8479 -5.8627 0.0000 C 0 0 6.6781 -7.1480 0.0000 C 0 0 7.3263 -7.2791 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 6 20 2 0 20 21 1 0 21 22 2 0 4 22 1 0 22 23 1 0 23 24 1 0 23 25 2 0 2 25 1 0 25 26 1 0 M END > 24891237 > 1 $$$$ SciTegic03261213302D 30 34 0 0 1 0 999 V2000 7.4850 -7.5210 0.0000 C 0 0 7.4976 -6.8611 0.0000 C 0 0 6.8396 -6.3635 0.0000 C 0 0 7.1159 -5.5964 0.0000 C 0 0 7.9344 -5.5996 0.0000 O 0 0 8.1742 -6.3890 0.0000 N 0 0 6.7011 -4.8828 0.0000 C 0 0 7.0299 -4.1262 0.0000 C 0 0 6.4119 -3.5797 0.0000 N 0 0 5.7012 -3.9984 0.0000 N 0 0 5.8878 -4.7949 0.0000 C 0 0 5.3399 -5.4122 0.0000 C 0 0 5.6006 -6.1951 0.0000 C 0 0 5.0530 -6.8122 0.0000 C 0 0 4.2449 -6.6465 0.0000 C 0 0 3.9841 -5.8637 0.0000 N 0 0 4.5318 -5.2465 0.0000 C 0 0 3.1758 -5.6963 0.0000 C 0 0 2.7370 -6.1892 0.0000 O 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 2 6 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 7 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 16 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 22 30 1 0 25 30 1 0 M END > 24892797 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 O 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2605 1.2135 0.0000 C 0 0 -3.9712 0.7944 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -4.5320 -0.3657 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 20 26 1 0 14 27 2 0 27 28 1 0 11 28 1 0 28 29 2 0 9 29 1 0 M END > 25572675 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 4.1850 -6.4948 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 5.1751 -5.3881 0.0000 Br 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 4 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 25574719 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 5.1751 -5.3881 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.7315 -6.1906 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.7118 -3.9772 0.0000 Br 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 2 8 1 0 8 9 1 0 6 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 25574723 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 4.9659 -8.8413 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.6940 -7.2624 0.0000 N 0 0 3.9519 -8.0460 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 5 19 1 0 19 20 2 0 2 20 1 0 M END > 25612988 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 3.0514 -7.1335 0.0000 N 0 0 3.6981 -7.2649 0.0000 C 0 0 3.9075 -7.8907 0.0000 O 0 0 4.2447 -6.6463 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 5.3397 -5.4121 0.0000 C 0 0 4.5316 -5.2465 0.0000 N 0 0 3.9840 -5.8635 0.0000 C 0 0 3.1757 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 25615048 > 1 $$$$ SciTegic03261213302D 19 21 0 0 0 0 999 V2000 2.9150 -4.9119 0.0000 C 0 0 3.1746 -5.6950 0.0000 C 0 0 3.9824 -5.8623 0.0000 N 0 0 4.2420 -6.6454 0.0000 C 0 0 5.0491 -6.8138 0.0000 N 0 0 5.3070 -7.5970 0.0000 C 0 0 4.7576 -8.2119 0.0000 C 0 0 3.9504 -8.0435 0.0000 C 0 0 3.6926 -7.2604 0.0000 N 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 1 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 M END > 25615682 > 1 $$$$ SciTegic03261213302D 11 12 0 0 0 0 999 V2000 -1.6539 -2.1574 0.0000 N 0 0 -1.0812 -2.4831 0.0000 C 0 0 -0.3650 -2.8905 0.0000 C 0 0 -0.3652 -3.7112 0.0000 C 0 0 0.3554 -4.1317 0.0000 C 0 0 1.0662 -3.7115 0.0000 C 0 0 1.8468 -3.9620 0.0000 N 0 0 2.3274 -3.2914 0.0000 N 0 0 1.8471 -2.6407 0.0000 N 0 0 1.0664 -2.8908 0.0000 C 0 0 0.3557 -2.4703 0.0000 C 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 6 10 1 0 10 11 2 0 3 11 1 0 M END > 25618342 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 C 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.6180 0.7963 0.0000 O 0 0 -3.4265 0.9604 0.0000 C 0 0 -3.8323 0.2421 0.0000 C 0 0 -3.2747 -0.3658 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 2 0 13 24 2 0 24 25 1 0 10 25 1 0 25 26 2 0 8 26 1 0 M END > 25807708 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 5.9034 -4.1053 0.0000 C 0 0 5.6205 -3.5090 0.0000 O 0 0 4.7979 -3.4420 0.0000 C 0 0 4.4434 -2.6971 0.0000 C 0 0 3.6210 -2.6317 0.0000 C 0 0 3.1552 -3.3092 0.0000 C 0 0 3.5078 -4.0561 0.0000 C 0 0 4.3302 -4.1215 0.0000 C 0 0 2.3298 -3.3054 0.0000 N 0 0 1.8503 -3.9583 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1324 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3683 -2.8910 0.0000 C 0 0 -1.0860 -2.4834 0.0000 N 0 0 -1.0924 -1.6580 0.0000 C 0 0 -0.5234 -1.3238 0.0000 O 0 0 -1.8102 -1.2505 0.0000 C 0 0 -1.8166 -0.4251 0.0000 C 0 0 -2.5343 -0.0176 0.0000 C 0 0 -2.6177 0.7960 0.0000 O 0 0 -3.4262 0.9601 0.0000 C 0 0 -3.8320 0.2419 0.0000 C 0 0 -3.2743 -0.3660 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 20 24 2 0 14 25 2 0 25 26 1 0 11 26 1 0 26 27 2 0 9 27 1 0 M END > 25807710 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 4.6141 -4.7173 0.0000 Cl 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 C 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.6180 0.7963 0.0000 O 0 0 -3.4265 0.9604 0.0000 C 0 0 -3.8323 0.2421 0.0000 C 0 0 -3.2747 -0.3658 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 2 0 13 24 2 0 24 25 1 0 10 25 1 0 25 26 2 0 8 26 1 0 M END > 25807712 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 3.2213 -9.9394 0.0000 C 0 0 3.6614 -9.4476 0.0000 O 0 0 3.4044 -8.6632 0.0000 C 0 0 2.5967 -8.4952 0.0000 C 0 0 2.3383 -7.7118 0.0000 C 0 0 2.8876 -7.0963 0.0000 C 0 0 3.6954 -7.2642 0.0000 C 0 0 4.2437 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1757 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0667 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.9537 -8.0476 0.0000 C 0 0 4.5999 -8.1820 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 7 23 2 0 3 23 1 0 23 24 1 0 M END > 25808490 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 3.2213 -9.9394 0.0000 C 0 0 3.6614 -9.4476 0.0000 O 0 0 3.4044 -8.6632 0.0000 C 0 0 2.5967 -8.4952 0.0000 C 0 0 2.3383 -7.7118 0.0000 C 0 0 2.8876 -7.0963 0.0000 C 0 0 3.6954 -7.2642 0.0000 C 0 0 4.2437 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1757 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0667 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.9537 -8.0476 0.0000 C 0 0 4.7615 -8.2173 0.0000 O 0 0 4.9674 -8.8444 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 7 23 2 0 3 23 1 0 23 24 1 0 24 25 1 0 M END > 25808492 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 1.6922 -7.5774 0.0000 O 0 0 2.3383 -7.7118 0.0000 C 0 0 2.5967 -8.4952 0.0000 C 0 0 3.4044 -8.6632 0.0000 C 0 0 3.9537 -8.0476 0.0000 C 0 0 3.6954 -7.2642 0.0000 C 0 0 4.2437 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1757 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0667 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 2.8876 -7.0963 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 6 22 2 0 2 22 1 0 M END > 25808494 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 2.2561 -9.7387 0.0000 C 0 0 2.0484 -9.1122 0.0000 O 0 0 2.5967 -8.4952 0.0000 C 0 0 3.4044 -8.6632 0.0000 C 0 0 3.9537 -8.0476 0.0000 C 0 0 4.7615 -8.2173 0.0000 O 0 0 4.9674 -8.8444 0.0000 C 0 0 3.6954 -7.2642 0.0000 C 0 0 4.2437 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1757 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0667 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 2.8876 -7.0963 0.0000 C 0 0 2.3383 -7.7118 0.0000 C 0 0 1.5305 -7.5421 0.0000 O 0 0 1.3246 -6.9150 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 8 24 1 0 24 25 2 0 3 25 1 0 25 26 1 0 26 27 1 0 M END > 25808496 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 3.8048 -7.1400 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 3.9840 -5.8635 0.0000 N 0 0 3.1757 -5.6961 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3549 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 5.0519 -6.8145 0.0000 C 0 0 5.3812 -7.5632 0.0000 O 0 0 6.2010 -7.4710 0.0000 C 0 0 6.3666 -6.6629 0.0000 C 0 0 5.6492 -6.2556 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 16 1 0 11 16 1 0 2 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 17 21 2 0 M END > 25808498 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 3.8048 -7.1400 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 3.9840 -5.8635 0.0000 N 0 0 3.1757 -5.6961 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3549 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 5.0519 -6.8145 0.0000 C 0 0 5.3812 -7.5632 0.0000 C 0 0 6.2010 -7.4710 0.0000 C 0 0 6.3666 -6.6629 0.0000 C 0 0 5.6492 -6.2556 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 16 1 0 11 16 1 0 2 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 17 21 1 0 M END > 25808500 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -0.5181 -1.3220 0.0000 O 0 0 -1.0881 -1.6548 0.0000 C 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.8090 -0.4198 0.0000 C 0 0 -1.0966 -0.0030 0.0000 C 0 0 -1.0997 0.8220 0.0000 C 0 0 -0.3868 1.2372 0.0000 C 0 0 0.3292 0.8274 0.0000 C 0 0 0.3323 0.0024 0.0000 C 0 0 -0.3806 -0.4128 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 7 11 1 0 11 12 1 0 4 12 2 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 2 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 M END > 25809874 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 -0.5181 -1.3220 0.0000 O 0 0 -1.0881 -1.6547 0.0000 C 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 -1.8048 -1.2452 0.0000 C 0 0 -1.8090 -0.4198 0.0000 C 0 0 -2.5257 -0.0103 0.0000 C 0 0 -2.6070 0.8037 0.0000 O 0 0 -3.4150 0.9699 0.0000 C 0 0 -3.8228 0.2527 0.0000 C 0 0 -3.2668 -0.3568 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 7 11 1 0 11 12 1 0 4 12 2 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 2 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 21 25 2 0 M END > 25809886 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 2.8396 -6.9398 0.0000 C 0 0 2.6302 -6.3139 0.0000 O 0 0 3.1767 -5.6953 0.0000 C 0 0 3.9850 -5.8610 0.0000 C 0 0 4.5324 -5.2439 0.0000 C 0 0 4.2718 -4.4612 0.0000 C 0 0 4.8183 -3.8427 0.0000 C 0 0 4.5564 -3.0599 0.0000 C 0 0 5.1030 -2.4414 0.0000 C 0 0 5.7497 -2.5727 0.0000 O 0 0 4.8411 -1.6586 0.0000 C 0 0 5.3865 -1.0396 0.0000 C 0 0 5.1231 -0.2578 0.0000 C 0 0 4.3144 -0.0950 0.0000 C 0 0 4.1037 0.5305 0.0000 O 0 0 3.7690 -0.7140 0.0000 C 0 0 4.0324 -1.4957 0.0000 C 0 0 3.4636 -4.2956 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 11 17 1 0 6 18 1 0 18 19 2 0 3 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 M END > 25823894 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 6.2535 -4.6217 0.0000 C 0 0 5.6534 -4.8965 0.0000 C 0 0 4.9803 -4.4188 0.0000 N 0 0 5.0594 -3.5972 0.0000 C 0 0 4.5220 -3.2141 0.0000 O 0 0 5.8103 -3.2544 0.0000 C 0 0 5.8893 -2.4328 0.0000 C 0 0 6.6402 -2.0900 0.0000 C 0 0 6.7205 -1.2689 0.0000 C 0 0 7.4717 -0.9279 0.0000 C 0 0 8.1426 -1.4079 0.0000 C 0 0 8.0624 -2.2289 0.0000 C 0 0 7.3112 -2.5700 0.0000 C 0 0 4.2307 -4.7610 0.0000 C 0 0 4.0651 -5.5691 0.0000 N 0 0 3.2453 -5.6615 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.5133 -4.3537 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 3 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 17 28 1 0 14 28 1 0 M END > 25832442 > 1 $$$$ SciTegic03261213302D 13 14 0 0 1 0 999 V2000 3.3537 -4.4192 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 2 0 0 0 3.1226 -5.5380 0.0000 N 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 2 1 1 6 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 M END > 25834900 > 1 $$$$ SciTegic03261213302D 15 17 0 0 1 0 999 V2000 2.1078 -4.7453 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 1 0 0 0 3.2453 -5.6615 0.0000 C 0 0 4.0651 -5.5692 0.0000 C 0 0 4.2308 -4.7611 0.0000 C 0 0 3.5133 -4.3538 0.0000 N 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 2 6 1 0 1 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 M END > 25834910 > 1 $$$$ SciTegic03261213302D 20 21 0 0 1 0 999 V2000 4.9035 -6.7927 0.0000 C 0 0 4.2550 -6.6584 0.0000 C 0 0 3.8147 -7.1530 0.0000 C 0 0 3.9945 -5.8722 0.0000 C 0 0 4.4348 -5.3776 0.0000 O 0 0 3.1834 -5.7043 0.0000 N 0 0 2.9229 -4.9182 0.0000 C 0 0 2 0 0 0 3.3632 -4.4236 0.0000 C 0 0 2.1118 -4.7502 0.0000 C 0 0 1.8517 -3.9653 0.0000 N 0 0 2.3348 -3.2914 0.0000 N 0 0 1.8520 -2.6373 0.0000 N 0 0 1.0672 -2.8887 0.0000 C 0 0 0.3529 -2.4660 0.0000 C 0 0 -0.3716 -2.8883 0.0000 C 0 0 -0.9457 -2.5584 0.0000 C 0 0 -0.3718 -3.7133 0.0000 C 0 0 -0.9460 -4.0430 0.0000 C 0 0 0.3525 -4.1360 0.0000 C 0 0 1.0670 -3.7137 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 1 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 10 20 1 0 13 20 1 0 M END > 25834916 > 1 $$$$ SciTegic03261213302D 13 14 0 0 1 0 999 V2000 3.3537 -4.4192 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 1 0 0 0 3.1226 -5.5380 0.0000 N 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 2 1 1 1 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 M END > 25835254 > 1 $$$$ SciTegic03261213302D 15 16 0 0 1 0 999 V2000 3.8205 -5.8288 0.0000 C 0 0 3.1746 -5.6950 0.0000 C 0 0 2.7360 -6.1876 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 1 0 0 0 3.3537 -4.4192 0.0000 N 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 M END > 25835256 > 1 $$$$ SciTegic03261213302D 31 34 0 0 1 0 999 V2000 2.7645 -8.5379 0.0000 C 0 0 3.4124 -8.6702 0.0000 C 0 0 3.9611 -8.0515 0.0000 N 0 0 3.6960 -7.2611 0.0000 C 0 0 4.2458 -6.6461 0.0000 C 0 0 3.9860 -5.8610 0.0000 C 0 0 4.4258 -5.3673 0.0000 O 0 0 3.1762 -5.6930 0.0000 N 0 0 2.9163 -4.9079 0.0000 C 0 0 1 0 0 0 2.1066 -4.7400 0.0000 C 0 0 1.8466 -3.9549 0.0000 N 0 0 2.3331 -3.2938 0.0000 N 0 0 1.8516 -2.6403 0.0000 N 0 0 1.0677 -2.8907 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7144 0.0000 C 0 0 3.4652 -4.2894 0.0000 C 0 0 3.2566 -3.6618 0.0000 C 0 0 4.1129 -4.4223 0.0000 C 0 0 5.0609 -6.8212 0.0000 C 0 0 5.5030 -6.3296 0.0000 O 0 0 5.3185 -7.6049 0.0000 C 0 0 6.1261 -7.7734 0.0000 C 0 0 6.3838 -8.5571 0.0000 C 0 0 5.8340 -9.1722 0.0000 C 0 0 6.0406 -9.8003 0.0000 C 0 0 5.0264 -9.0037 0.0000 N 0 0 4.7687 -8.2200 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 9 20 1 0 20 21 1 0 20 22 1 0 5 23 1 0 23 24 2 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 3 31 1 0 25 31 1 0 M END > 25835354 > 1 $$$$ SciTegic03261213302D 28 31 0 0 1 0 999 V2000 4.3235 -4.6198 0.0000 C 0 0 4.5318 -5.2461 0.0000 C 0 0 5.1783 -5.3786 0.0000 C 0 0 3.9841 -5.8637 0.0000 C 0 0 2 0 0 0 4.2439 -6.6472 0.0000 C 0 0 5.0521 -6.8147 0.0000 N 0 0 5.5998 -6.1975 0.0000 N 0 0 6.4079 -6.3632 0.0000 C 0 0 6.6685 -7.1459 0.0000 C 0 0 6.1210 -7.7630 0.0000 C 0 0 5.3128 -7.5974 0.0000 C 0 0 4.8747 -8.0910 0.0000 O 0 0 6.9558 -5.7458 0.0000 C 0 0 7.0893 -4.9754 0.0000 C 0 0 7.7055 -5.5240 0.0000 C 0 0 3.1758 -5.6963 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 3.3551 -4.4199 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 1 0 11 12 2 0 8 13 1 0 13 14 1 0 14 15 1 0 13 15 1 0 4 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 M END > 25836492 > 1 $$$$ SciTegic03261213302D 25 28 0 0 1 0 999 V2000 3.3537 -4.4192 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 1 0 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1746 -5.6949 0.0000 N 0 0 3.9824 -5.8622 0.0000 C 0 0 4.4210 -5.3696 0.0000 O 0 0 4.2420 -6.6454 0.0000 C 0 0 5.0498 -6.8128 0.0000 N 0 0 5.6489 -6.2547 0.0000 N 0 0 6.3518 -6.6568 0.0000 N 0 0 6.1940 -7.4623 0.0000 C 0 0 6.6947 -8.1200 0.0000 C 0 0 6.3606 -8.8858 0.0000 C 0 0 5.5443 -8.9813 0.0000 C 0 0 5.0424 -8.3136 0.0000 C 0 0 5.3777 -7.5578 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 25836556 > 1 $$$$ SciTegic03261213302D 25 28 0 0 1 0 999 V2000 3.3537 -4.4192 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 2 0 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1746 -5.6949 0.0000 N 0 0 3.9824 -5.8622 0.0000 C 0 0 4.4210 -5.3696 0.0000 O 0 0 4.2420 -6.6454 0.0000 C 0 0 5.0498 -6.8128 0.0000 N 0 0 5.6489 -6.2547 0.0000 N 0 0 6.3518 -6.6568 0.0000 N 0 0 6.1940 -7.4623 0.0000 C 0 0 6.6947 -8.1200 0.0000 C 0 0 6.3606 -8.8858 0.0000 C 0 0 5.5443 -8.9813 0.0000 C 0 0 5.0424 -8.3136 0.0000 C 0 0 5.3777 -7.5578 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 25836558 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 4.1151 -4.4267 0.0000 C 0 0 3.4678 -4.2917 0.0000 C 0 0 3.2613 -3.6635 0.0000 C 0 0 2.9164 -4.9080 0.0000 C 0 0 1 0 0 0 2.1066 -4.7401 0.0000 C 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3332 -3.2939 0.0000 N 0 0 1.8516 -2.6403 0.0000 N 0 0 1.0677 -2.8906 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8891 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 3.1763 -5.6932 0.0000 N 0 0 3.9861 -5.8612 0.0000 C 0 0 4.4260 -5.3674 0.0000 O 0 0 4.2460 -6.6463 0.0000 C 0 0 5.0558 -6.8142 0.0000 N 0 0 5.6036 -6.1973 0.0000 N 0 0 6.4192 -6.3698 0.0000 C 0 0 6.8598 -5.8768 0.0000 C 0 0 6.6794 -7.1527 0.0000 C 0 0 7.4875 -7.3186 0.0000 C 0 0 7.7477 -8.1015 0.0000 C 0 0 7.1999 -8.7184 0.0000 C 0 0 6.3917 -8.5525 0.0000 C 0 0 6.1316 -7.7696 0.0000 C 0 0 5.3234 -7.6037 0.0000 C 0 0 4.8859 -8.0994 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 28 29 1 0 19 29 1 0 29 30 2 0 M END > 25836560 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 4.1151 -4.4266 0.0000 C 0 0 3.4677 -4.2916 0.0000 C 0 0 3.2612 -3.6635 0.0000 C 0 0 2.9163 -4.9080 0.0000 C 0 0 2 0 0 0 2.1065 -4.7401 0.0000 C 0 0 1.8466 -3.9549 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8515 -2.6403 0.0000 N 0 0 1.0677 -2.8907 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 3.1762 -5.6932 0.0000 N 0 0 3.9861 -5.8611 0.0000 C 0 0 4.4259 -5.3673 0.0000 O 0 0 4.2459 -6.6462 0.0000 C 0 0 5.0557 -6.8141 0.0000 N 0 0 5.6035 -6.1972 0.0000 C 0 0 6.4191 -6.3697 0.0000 N 0 0 6.6793 -7.1526 0.0000 C 0 0 7.4875 -7.3185 0.0000 C 0 0 7.7477 -8.1014 0.0000 C 0 0 7.1998 -8.7182 0.0000 C 0 0 6.3917 -8.5523 0.0000 C 0 0 6.1315 -7.7695 0.0000 C 0 0 5.3234 -7.6036 0.0000 C 0 0 4.8858 -8.0993 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 27 28 1 0 19 28 1 0 28 29 2 0 M END > 25836564 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 4.1151 -4.4267 0.0000 C 0 0 3.4678 -4.2917 0.0000 C 0 0 3.2613 -3.6635 0.0000 C 0 0 2.9164 -4.9080 0.0000 C 0 0 1 0 0 0 2.1066 -4.7401 0.0000 C 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3332 -3.2939 0.0000 N 0 0 1.8516 -2.6403 0.0000 N 0 0 1.0677 -2.8906 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8891 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 3.1763 -5.6932 0.0000 N 0 0 3.9861 -5.8612 0.0000 C 0 0 4.4260 -5.3674 0.0000 O 0 0 4.2460 -6.6463 0.0000 C 0 0 5.0558 -6.8142 0.0000 N 0 0 5.6036 -6.1973 0.0000 N 0 0 6.4192 -6.3698 0.0000 C 0 0 6.6794 -7.1527 0.0000 C 0 0 7.4875 -7.3186 0.0000 C 0 0 7.7477 -8.1015 0.0000 C 0 0 7.1999 -8.7184 0.0000 C 0 0 6.3917 -8.5525 0.0000 C 0 0 6.1316 -7.7696 0.0000 C 0 0 5.3234 -7.6037 0.0000 C 0 0 4.8859 -8.0994 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 27 28 1 0 19 28 1 0 28 29 2 0 M END > 25836566 > 1 $$$$ SciTegic03261213302D 24 26 0 0 1 0 999 V2000 4.1124 -4.4318 0.0000 C 0 0 3.4662 -4.2973 0.0000 C 0 0 3.2599 -3.6705 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 3.9840 -5.8635 0.0000 C 0 0 4.4229 -5.3706 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0519 -6.8145 0.0000 N 0 0 5.6492 -6.2556 0.0000 C 0 0 6.3666 -6.6629 0.0000 C 0 0 6.2010 -7.4710 0.0000 C 0 0 5.3812 -7.5632 0.0000 C 0 0 5.0519 -8.1352 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 19 23 1 0 23 24 2 0 M END > 25836568 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 3.3551 -4.4199 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 2 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6963 0.0000 N 0 0 3.9841 -5.8637 0.0000 C 0 0 4.4230 -5.3707 0.0000 O 0 0 4.2439 -6.6472 0.0000 C 0 0 4.1256 -7.4005 0.0000 C 0 0 3.5093 -6.8519 0.0000 C 0 0 5.0524 -6.8145 0.0000 S 0 0 5.6988 -6.9477 0.0000 O 0 0 5.4911 -6.3214 0.0000 O 0 0 5.3123 -7.5978 0.0000 C 0 0 4.7640 -8.2144 0.0000 C 0 0 5.0238 -8.9975 0.0000 C 0 0 5.8319 -9.1639 0.0000 C 0 0 6.0396 -9.7904 0.0000 C 0 0 6.3801 -8.5475 0.0000 C 0 0 7.0265 -8.6807 0.0000 C 0 0 6.1203 -7.7644 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 16 18 1 0 16 19 1 0 19 20 2 0 19 21 2 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 2 0 22 29 1 0 M END > 25836570 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 0.9365 -9.9470 0.0000 C 0 0 1.5965 -9.9482 0.0000 O 0 0 2.0110 -9.2344 0.0000 C 0 0 2.8360 -9.2347 0.0000 C 0 0 3.2487 -8.5204 0.0000 C 0 0 2.8365 -7.8058 0.0000 C 0 0 3.2481 -7.0902 0.0000 C 0 0 2.8345 -6.3758 0.0000 C 0 0 2.1745 -6.3766 0.0000 O 0 0 3.2453 -5.6615 0.0000 N 0 0 4.0652 -5.5692 0.0000 C 0 0 4.2308 -4.7611 0.0000 C 0 0 3.5133 -4.3538 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 2.0115 -7.8054 0.0000 C 0 0 1.5987 -8.5198 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 10 14 1 0 14 15 1 1 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 6 25 1 0 25 26 2 0 3 26 1 0 M END > 25836644 > 1 $$$$ SciTegic03261213302D 23 26 0 0 1 0 999 V2000 2.1746 -6.3767 0.0000 O 0 0 2.8346 -6.3759 0.0000 C 0 0 3.2481 -7.0903 0.0000 C 0 0 2.8378 -7.8061 0.0000 C 0 0 3.2525 -8.5192 0.0000 C 0 0 4.0775 -8.5166 0.0000 C 0 0 4.4878 -7.8009 0.0000 C 0 0 4.0732 -7.0877 0.0000 C 0 0 3.2454 -5.6616 0.0000 N 0 0 4.0652 -5.5692 0.0000 C 0 0 4.2309 -4.7611 0.0000 C 0 0 3.5134 -4.3538 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 3 8 1 0 2 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 9 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 25836646 > 1 $$$$ SciTegic03261213302D 25 28 0 0 1 0 999 V2000 3.9086 -8.5206 0.0000 F 0 0 3.2487 -8.5204 0.0000 C 0 0 2.8360 -9.2347 0.0000 C 0 0 2.0110 -9.2344 0.0000 C 0 0 1.5987 -8.5198 0.0000 C 0 0 2.0115 -7.8054 0.0000 C 0 0 2.8365 -7.8058 0.0000 C 0 0 3.2481 -7.0902 0.0000 C 0 0 2.8345 -6.3758 0.0000 C 0 0 2.1745 -6.3766 0.0000 O 0 0 3.2453 -5.6615 0.0000 N 0 0 4.0652 -5.5692 0.0000 C 0 0 4.2308 -4.7611 0.0000 C 0 0 3.5133 -4.3538 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 11 15 1 0 15 16 1 1 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 25836648 > 1 $$$$ SciTegic03261213302D 25 28 0 0 1 0 999 V2000 5.1540 -9.2264 0.0000 C 0 0 4.4940 -9.2293 0.0000 O 0 0 4.0775 -8.5166 0.0000 C 0 0 3.2525 -8.5192 0.0000 C 0 0 2.8378 -7.8061 0.0000 C 0 0 3.2481 -7.0903 0.0000 C 0 0 4.0732 -7.0877 0.0000 C 0 0 4.4878 -7.8009 0.0000 C 0 0 2.8346 -6.3759 0.0000 C 0 0 2.1746 -6.3767 0.0000 O 0 0 3.2454 -5.6616 0.0000 N 0 0 4.0652 -5.5692 0.0000 C 0 0 4.2309 -4.7611 0.0000 C 0 0 3.5134 -4.3538 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 3 8 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 11 15 1 0 15 16 1 1 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 25836650 > 1 $$$$ SciTegic03261213302D 27 30 0 0 1 0 999 V2000 3.3538 -4.4193 0.0000 C 0 0 2.9152 -4.9120 0.0000 C 0 0 2 0 0 0 2.1073 -4.7447 0.0000 C 0 0 1.8481 -3.9629 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8902 0.0000 C 0 0 0.3551 -2.4691 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.9386 -2.5612 0.0000 C 0 0 -0.3669 -3.7118 0.0000 C 0 0 -0.9390 -4.0403 0.0000 C 0 0 0.3547 -4.1329 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1747 -5.6952 0.0000 N 0 0 3.9826 -5.8625 0.0000 C 0 0 4.4214 -5.3698 0.0000 O 0 0 4.2422 -6.6456 0.0000 C 0 0 5.0501 -6.8130 0.0000 N 0 0 5.6493 -6.2549 0.0000 N 0 0 6.3523 -6.6570 0.0000 N 0 0 6.1943 -7.4626 0.0000 C 0 0 6.6951 -8.1204 0.0000 C 0 0 6.3610 -8.8861 0.0000 C 0 0 5.5446 -8.9817 0.0000 C 0 0 5.0427 -8.3139 0.0000 C 0 0 5.3780 -7.5581 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 4 14 1 0 7 14 1 0 2 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 M END > 25836652 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 -3.0938 -0.3445 0.0000 O 0 0 -2.5240 -0.0119 0.0000 C 0 0 -2.5275 0.6478 0.0000 O 0 0 -1.8077 -0.4212 0.0000 C 0 0 -1.8035 -1.2463 0.0000 C 0 0 -1.0872 -1.6556 0.0000 C 0 0 -0.5174 -1.3230 0.0000 O 0 0 -1.0830 -2.4806 0.0000 N 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 3.1542 -3.2857 0.0000 C 0 0 3.6128 -2.6036 0.0000 C 0 0 4.4354 -2.6603 0.0000 C 0 0 4.7976 -3.4011 0.0000 C 0 0 4.3371 -4.0851 0.0000 C 0 0 3.5146 -4.0284 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 12 16 1 0 16 17 1 0 9 17 2 0 14 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 M END > 25840954 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 -1.0840 -2.4802 0.0000 N 0 0 -1.0882 -1.6547 0.0000 N 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.8091 -0.4197 0.0000 C 0 0 -2.5249 -0.0094 0.0000 C 0 0 -2.5275 0.8156 0.0000 C 0 0 -1.8143 1.2303 0.0000 C 0 0 -1.0986 0.8200 0.0000 C 0 0 -1.0959 -0.0050 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 3.1554 -3.2857 0.0000 C 0 0 3.6142 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 4.3389 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 1 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 13 17 1 0 17 18 1 0 10 18 2 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 25840958 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -3.2384 -1.0829 0.0000 O 0 5 -3.2393 -0.4229 0.0000 N 0 3 -3.8115 -0.0939 0.0000 O 0 0 -2.5249 -0.0094 0.0000 C 0 0 -2.5275 0.8156 0.0000 C 0 0 -1.8143 1.2303 0.0000 C 0 0 -1.0986 0.8200 0.0000 C 0 0 -1.0959 -0.0050 0.0000 C 0 0 -1.8091 -0.4197 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0882 -1.6547 0.0000 N 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 3.1554 -3.2857 0.0000 C 0 0 3.6142 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 4.3389 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 M CHG 2 1 -1 2 1 M END > 25840960 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 0.7976 -9.4323 0.0000 C 0 0 1.2380 -8.9408 0.0000 O 0 0 2.0459 -9.1100 0.0000 C 0 0 2.2516 -9.7370 0.0000 O 0 0 2.5968 -8.4952 0.0000 C 0 0 3.4045 -8.6631 0.0000 C 0 0 3.9537 -8.0476 0.0000 C 0 0 3.6954 -7.2641 0.0000 C 0 0 4.2436 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3549 -4.4198 0.0000 O 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3300 -3.2915 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 2.8876 -7.0963 0.0000 C 0 0 2.3383 -7.7117 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 8 24 1 0 24 25 2 0 5 25 1 0 M END > 25879542 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 4.6810 -10.2398 0.0000 C 0 0 4.4730 -9.6134 0.0000 C 0 0 3.6647 -9.4466 0.0000 O 0 0 3.4044 -8.6632 0.0000 C 0 0 3.9537 -8.0476 0.0000 C 0 0 3.6954 -7.2642 0.0000 C 0 0 4.2437 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1757 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0667 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 2.8876 -7.0963 0.0000 C 0 0 2.3383 -7.7118 0.0000 C 0 0 2.5967 -8.4952 0.0000 C 0 0 2.1573 -8.9877 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 6 22 2 0 22 23 1 0 23 24 2 0 4 24 1 0 24 25 1 0 M END > 25879582 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 4.3110 -9.5800 0.0000 C 0 0 3.6647 -9.4466 0.0000 O 0 0 3.4044 -8.6632 0.0000 C 0 0 3.9537 -8.0476 0.0000 C 0 0 3.6954 -7.2642 0.0000 C 0 0 4.2437 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1757 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0667 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 2.8876 -7.0963 0.0000 C 0 0 2.3383 -7.7118 0.0000 C 0 0 1.5305 -7.5421 0.0000 O 0 0 1.3246 -6.9150 0.0000 C 0 0 2.5967 -8.4952 0.0000 C 0 0 2.0484 -9.1122 0.0000 O 0 0 2.2561 -9.7387 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 5 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 22 25 2 0 3 25 1 0 25 26 1 0 26 27 1 0 M END > 25880119 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 2.2561 -9.7387 0.0000 C 0 0 2.0485 -9.1123 0.0000 O 0 0 2.5967 -8.4952 0.0000 C 0 0 2.3383 -7.7118 0.0000 C 0 0 2.8876 -7.0963 0.0000 C 0 0 3.6954 -7.2642 0.0000 C 0 0 4.2437 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1757 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0667 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.9537 -8.0476 0.0000 C 0 0 4.7615 -8.2173 0.0000 O 0 0 4.9674 -8.8444 0.0000 C 0 0 3.4044 -8.6632 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 6 22 1 0 22 23 1 0 23 24 1 0 22 25 2 0 3 25 1 0 M END > 25880153 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 1.3246 -6.9150 0.0000 C 0 0 1.5305 -7.5421 0.0000 O 0 0 2.3383 -7.7118 0.0000 C 0 0 2.5967 -8.4952 0.0000 C 0 0 3.4044 -8.6632 0.0000 C 0 0 3.9537 -8.0476 0.0000 C 0 0 4.7615 -8.2173 0.0000 O 0 0 4.9674 -8.8444 0.0000 C 0 0 3.6954 -7.2642 0.0000 C 0 0 4.2437 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1757 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0667 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 2.8876 -7.0963 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 9 25 2 0 3 25 1 0 M END > 25880267 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9746 -4.2549 0.0000 C 0 0 5.6208 -3.5091 0.0000 O 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 C 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.6180 0.7963 0.0000 O 0 0 -3.4265 0.9604 0.0000 C 0 0 -3.8323 0.2421 0.0000 C 0 0 -3.2747 -0.3658 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 21 25 2 0 15 26 2 0 26 27 1 0 12 27 1 0 27 28 2 0 10 28 1 0 M END > 25884659 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6578 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2503 0.0000 C 0 0 -1.8168 -0.4249 0.0000 C 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.6180 0.7964 0.0000 O 0 0 -3.4265 0.9604 0.0000 C 0 0 -3.8323 0.2422 0.0000 C 0 0 -3.2747 -0.3658 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 5 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 20 24 2 0 14 25 2 0 25 26 1 0 11 26 1 0 26 27 2 0 9 27 1 0 M END > 25884725 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 5.9034 -4.1053 0.0000 C 0 0 5.6205 -3.5090 0.0000 O 0 0 4.7979 -3.4420 0.0000 C 0 0 4.4434 -2.6971 0.0000 C 0 0 3.6210 -2.6317 0.0000 C 0 0 3.1552 -3.3092 0.0000 C 0 0 3.5078 -4.0560 0.0000 C 0 0 4.3302 -4.1215 0.0000 C 0 0 2.3298 -3.3054 0.0000 N 0 0 1.8503 -3.9583 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1324 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3683 -2.8910 0.0000 C 0 0 -1.0860 -2.4834 0.0000 N 0 0 -1.0924 -1.6580 0.0000 C 0 0 -0.5234 -1.3238 0.0000 O 0 0 -1.8102 -1.2505 0.0000 C 0 0 -1.8166 -0.4251 0.0000 C 0 0 -1.1054 -0.0065 0.0000 C 0 0 -1.1106 0.8186 0.0000 C 0 0 -0.3989 1.2355 0.0000 C 0 0 0.3182 0.8277 0.0000 C 0 0 0.3234 0.0028 0.0000 C 0 0 -0.3882 -0.4143 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 14 26 2 0 26 27 1 0 11 27 1 0 27 28 2 0 9 28 1 0 M END > 25884849 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 6.6320 -4.3084 0.0000 C 0 0 5.9742 -4.2548 0.0000 C 0 0 5.6205 -3.5090 0.0000 O 0 0 4.7979 -3.4420 0.0000 C 0 0 4.4434 -2.6971 0.0000 C 0 0 3.6210 -2.6317 0.0000 C 0 0 3.1552 -3.3092 0.0000 C 0 0 3.5078 -4.0560 0.0000 C 0 0 4.3302 -4.1215 0.0000 C 0 0 2.3298 -3.3054 0.0000 N 0 0 1.8503 -3.9583 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1324 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3683 -2.8910 0.0000 C 0 0 -1.0860 -2.4834 0.0000 N 0 0 -1.0924 -1.6580 0.0000 C 0 0 -0.5234 -1.3238 0.0000 O 0 0 -1.8102 -1.2505 0.0000 C 0 0 -1.8166 -0.4251 0.0000 C 0 0 -1.1054 -0.0065 0.0000 C 0 0 -1.1106 0.8186 0.0000 C 0 0 -0.3989 1.2355 0.0000 C 0 0 0.3182 0.8277 0.0000 C 0 0 0.3234 0.0028 0.0000 C 0 0 -0.3882 -0.4143 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 15 27 2 0 27 28 1 0 12 28 1 0 28 29 2 0 10 29 1 0 M END > 25884949 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -5.2403 -0.1132 0.0000 O 0 5 -4.6659 -0.4385 0.0000 N 0 3 -4.6608 -1.0985 0.0000 O 0 0 -3.9547 -0.0196 0.0000 C 0 0 -3.9602 0.8053 0.0000 C 0 0 -3.2484 1.2225 0.0000 C 0 0 -2.5313 0.8147 0.0000 C 0 0 -2.5257 -0.0103 0.0000 C 0 0 -1.8090 -0.4198 0.0000 C 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.0881 -1.6548 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 -3.2376 -0.4275 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 17 21 1 0 21 22 1 0 14 22 2 0 19 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 8 29 2 0 4 29 1 0 M CHG 2 1 -1 2 1 M END > 25895746 > 1 $$$$ SciTegic03261213302D 24 26 0 0 1 0 999 V2000 1.6689 -5.2383 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 3.3551 -4.4199 0.0000 O 0 0 3.1758 -5.6963 0.0000 N 0 0 3.9841 -5.8637 0.0000 N 0 0 4.2439 -6.6472 0.0000 C 0 0 3.8049 -7.1402 0.0000 C 0 0 5.0521 -6.8147 0.0000 C 0 0 5.3128 -7.5974 0.0000 C 0 0 6.1210 -7.7630 0.0000 C 0 0 6.6685 -7.1459 0.0000 C 0 0 7.3151 -7.2785 0.0000 Br 0 0 6.4079 -6.3632 0.0000 C 0 0 5.5998 -6.1976 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 9 15 1 0 2 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 25897168 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -5.2474 0.8774 0.0000 C 0 0 -4.6785 1.2119 0.0000 O 0 0 -3.9602 0.8053 0.0000 C 0 0 -3.2484 1.2225 0.0000 C 0 0 -2.5313 0.8147 0.0000 C 0 0 -2.5257 -0.0103 0.0000 C 0 0 -1.8090 -0.4198 0.0000 C 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.0881 -1.6548 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 F 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 -3.2376 -0.4275 0.0000 C 0 0 -3.9547 -0.0196 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 2 0 17 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 21 27 1 0 6 28 1 0 28 29 2 0 3 29 1 0 M END > 25899495 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6578 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2503 0.0000 C 0 0 -1.8168 -0.4249 0.0000 C 0 0 -1.1055 -0.0061 0.0000 C 0 0 -1.0349 0.8087 0.0000 O 0 0 -0.2291 0.9855 0.0000 C 0 0 0.1880 0.2736 0.0000 C 0 0 -0.3601 -0.3429 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 20 24 2 0 14 25 2 0 25 26 1 0 10 26 1 0 26 27 2 0 8 27 1 0 M END > 25900699 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 2.8396 -6.9399 0.0000 C 0 0 2.6301 -6.3139 0.0000 O 0 0 3.1767 -5.6953 0.0000 C 0 0 3.9849 -5.8610 0.0000 C 0 0 4.5325 -5.2439 0.0000 C 0 0 4.2718 -4.4613 0.0000 C 0 0 4.8184 -3.8427 0.0000 C 0 0 4.5565 -3.0599 0.0000 N 0 0 5.1030 -2.4414 0.0000 N 0 0 4.8424 -1.6586 0.0000 C 0 0 5.3899 -1.0415 0.0000 C 0 0 6.1981 -1.2072 0.0000 O 0 0 6.4587 -1.9899 0.0000 C 0 0 5.9113 -2.6070 0.0000 C 0 0 3.4636 -4.2956 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 6 15 1 0 15 16 2 0 3 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 25902364 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 C 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2605 1.2134 0.0000 C 0 0 -3.9712 0.7944 0.0000 C 0 0 -3.9635 -0.0305 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 15 27 2 0 27 28 1 0 11 28 1 0 28 29 2 0 9 29 1 0 M END > 25904875 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6208 -3.5091 0.0000 O 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9378 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 C 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.6180 0.7963 0.0000 O 0 0 -3.4265 0.9604 0.0000 C 0 0 -3.8323 0.2421 0.0000 C 0 0 -3.2747 -0.3658 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 21 25 2 0 15 26 2 0 26 27 1 0 11 27 1 0 27 28 2 0 9 28 1 0 M END > 25906187 > 1 $$$$ SciTegic03261213302D 32 35 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9379 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 C 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2605 1.2135 0.0000 C 0 0 -3.9712 0.7944 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 -4.6736 -0.4513 0.0000 N 0 3 -4.6667 -1.1112 0.0000 O 0 0 -5.2488 -0.1276 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 25 27 1 0 27 28 2 0 27 29 1 0 15 30 2 0 30 31 1 0 11 31 1 0 31 32 2 0 9 32 1 0 M CHG 2 27 1 29 -1 M END > 25906355 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4248 0.0000 C 0 0 -2.5347 -0.0173 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2606 1.2135 0.0000 C 0 0 -3.9712 0.7945 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4363 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 6 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 M END > 25908226 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4248 0.0000 C 0 0 -2.5347 -0.0173 0.0000 C 0 0 -2.6180 0.7964 0.0000 O 0 0 -3.4266 0.9605 0.0000 C 0 0 -3.8324 0.2422 0.0000 C 0 0 -3.2747 -0.3657 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 16 20 2 0 6 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 M END > 25908328 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4248 0.0000 C 0 0 -2.5347 -0.0173 0.0000 C 0 0 -2.5423 0.8077 0.0000 C 0 0 -3.2606 1.2135 0.0000 C 0 0 -3.9712 0.7945 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4363 0.0000 C 0 0 -4.6737 -0.4513 0.0000 N 0 3 -4.6667 -1.1111 0.0000 O 0 0 -5.2489 -0.1275 0.0000 O 0 5 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 22 24 1 0 6 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 25 30 1 0 M CHG 2 22 1 24 -1 M END > 25908508 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 C 0 0 -1.1055 -0.0062 0.0000 C 0 0 -1.1108 0.8188 0.0000 C 0 0 -0.3990 1.2359 0.0000 C 0 0 0.3181 0.8280 0.0000 C 0 0 0.3234 0.0031 0.0000 C 0 0 -0.3883 -0.4141 0.0000 C 0 0 1.0401 -0.4066 0.0000 N 0 3 1.0434 -1.0665 0.0000 O 0 0 1.6101 -0.0739 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 23 25 1 0 25 26 2 0 25 27 1 0 13 28 2 0 28 29 1 0 10 29 1 0 29 30 2 0 8 30 1 0 M CHG 2 25 1 27 -1 M END > 25909980 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 Cl 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 C 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.6180 0.7963 0.0000 O 0 0 -3.4265 0.9604 0.0000 C 0 0 -3.8323 0.2421 0.0000 C 0 0 -3.2747 -0.3658 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 2 0 13 24 2 0 24 25 1 0 10 25 1 0 25 26 2 0 8 26 1 0 M END > 25910476 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 3.8048 -7.1400 0.0000 O 0 0 5.0520 -6.8146 0.0000 N 0 0 5.3116 -7.5980 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 25927534 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9746 -4.2549 0.0000 C 0 0 5.6208 -3.5091 0.0000 O 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9378 -4.0432 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 C 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.6180 0.7963 0.0000 O 0 0 -3.4265 0.9604 0.0000 C 0 0 -3.8323 0.2421 0.0000 C 0 0 -3.2747 -0.3658 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 22 26 2 0 16 27 2 0 27 28 1 0 12 28 1 0 28 29 2 0 10 29 1 0 M END > 25928603 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 5.9034 -4.1053 0.0000 C 0 0 5.6205 -3.5090 0.0000 C 0 0 4.7979 -3.4420 0.0000 C 0 0 4.4434 -2.6971 0.0000 C 0 0 3.6210 -2.6317 0.0000 C 0 0 3.1552 -3.3092 0.0000 C 0 0 3.5078 -4.0561 0.0000 C 0 0 4.3302 -4.1215 0.0000 C 0 0 2.3298 -3.3054 0.0000 N 0 0 1.8503 -3.9583 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1324 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3683 -2.8910 0.0000 C 0 0 -1.0860 -2.4834 0.0000 N 0 0 -1.0924 -1.6580 0.0000 C 0 0 -0.5234 -1.3238 0.0000 O 0 0 -1.8102 -1.2505 0.0000 C 0 0 -1.8166 -0.4251 0.0000 C 0 0 -2.5343 -0.0176 0.0000 C 0 0 -2.6177 0.7960 0.0000 O 0 0 -3.4262 0.9601 0.0000 C 0 0 -3.8320 0.2419 0.0000 C 0 0 -3.2743 -0.3660 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 20 24 2 0 14 25 2 0 25 26 1 0 11 26 1 0 26 27 2 0 9 27 1 0 M END > 25929802 > 1 $$$$ SciTegic03261213302D 26 30 0 0 0 0 999 V2000 2.1078 -4.7453 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 3.5198 -4.3524 0.0000 N 0 0 4.2326 -4.7511 0.0000 N 0 0 4.0626 -5.5650 0.0000 C 0 0 4.4033 -6.3090 0.0000 S 0 0 3.8082 -6.8706 0.0000 C 0 0 3.9152 -7.6875 0.0000 C 0 0 3.2603 -8.1901 0.0000 C 0 0 3.3677 -9.0085 0.0000 C 0 0 2.7138 -9.5117 0.0000 C 0 0 2.8228 -10.3295 0.0000 C 0 0 3.5854 -10.6440 0.0000 C 0 0 4.2392 -10.1409 0.0000 C 0 0 4.1303 -9.3231 0.0000 C 0 0 3.0736 -6.4676 0.0000 N 0 0 3.2523 -5.6668 0.0000 N 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 7 16 2 0 16 17 1 0 2 17 1 0 5 17 1 0 1 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 25967553 > 1 $$$$ SciTegic03261213302D 22 25 0 0 1 0 999 V2000 4.5096 -6.7360 0.0000 N 0 0 4.5810 -6.0776 0.0000 C 0 0 5.1869 -5.8105 0.0000 S 0 0 3.9124 -5.5888 0.0000 N 0 0 3.1545 -5.9229 0.0000 N 0 0 2.4859 -5.4336 0.0000 C 0 0 2.6580 -4.8258 0.0000 C 0 0 2.0426 -4.7348 0.0000 C 0 0 1.4754 -5.1595 0.0000 C 0 0 1.4031 -5.9861 0.0000 C 0 0 1.8921 -6.5563 0.0000 O 0 0 1.9063 -5.8170 0.0000 C 0 0 0.7436 -4.9845 0.0000 O 0 0 1.8503 -3.9576 0.0000 N 0 0 2.3349 -3.2936 0.0000 N 0 0 1.8526 -2.6391 0.0000 N 0 0 1.0676 -2.8899 0.0000 C 0 0 0.3537 -2.4666 0.0000 C 0 0 -0.3711 -2.8884 0.0000 C 0 0 -0.3719 -3.7134 0.0000 C 0 0 0.3520 -4.1367 0.0000 C 0 0 1.0668 -3.7149 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 6 12 1 0 12 13 1 0 9 13 1 0 8 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 25980362 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 3.8048 -7.1400 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 3.9840 -5.8635 0.0000 N 0 0 3.1757 -5.6961 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 5.0519 -6.8145 0.0000 C 0 0 5.3812 -7.5632 0.0000 C 0 0 6.2010 -7.4710 0.0000 N 0 0 6.7581 -8.0781 0.0000 C 0 0 7.5639 -7.8995 0.0000 C 0 0 8.1219 -8.5078 0.0000 C 0 0 8.9278 -8.3290 0.0000 C 0 0 9.4864 -8.9362 0.0000 C 0 0 10.2914 -8.7559 0.0000 C 0 0 10.5379 -7.9687 0.0000 C 0 0 9.9793 -7.3616 0.0000 C 0 0 9.1743 -7.5418 0.0000 C 0 0 6.3666 -6.6629 0.0000 N 0 0 5.6492 -6.2556 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 2 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 18 28 1 0 28 29 2 0 16 29 1 0 M END > 25994270 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 5.4908 -6.3217 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.0199 -8.9970 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 6.5590 -7.2744 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 23 24 1 0 M END > 26190274 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 5.4908 -6.3217 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 6.0856 -9.9494 0.0000 C 0 0 6.8929 -10.1191 0.0000 C 0 0 7.1496 -10.9031 0.0000 C 0 0 6.5989 -11.5174 0.0000 C 0 0 5.7916 -11.3477 0.0000 C 0 0 5.5350 -10.5638 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 M END > 26191577 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 2.8396 -6.9399 0.0000 C 0 0 2.6301 -6.3139 0.0000 O 0 0 3.1767 -5.6953 0.0000 C 0 0 3.9849 -5.8610 0.0000 C 0 0 4.5325 -5.2439 0.0000 C 0 0 4.2718 -4.4613 0.0000 C 0 0 4.8184 -3.8427 0.0000 C 0 0 4.5565 -3.0599 0.0000 N 0 0 5.1030 -2.4414 0.0000 N 0 0 4.8411 -1.6586 0.0000 C 0 0 4.1943 -1.5272 0.0000 O 0 0 5.3877 -1.0400 0.0000 C 0 0 6.1959 -1.2056 0.0000 C 0 0 6.7433 -0.5885 0.0000 C 0 0 6.4827 0.1941 0.0000 C 0 0 5.6746 0.3598 0.0000 C 0 0 5.1271 -0.2574 0.0000 C 0 0 4.4804 -0.1248 0.0000 O 0 0 3.4636 -4.2956 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 17 18 1 0 6 19 1 0 19 20 2 0 3 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 22 30 1 0 25 30 1 0 M END > 26251618 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 2.8396 -6.9398 0.0000 C 0 0 2.6302 -6.3139 0.0000 O 0 0 3.1767 -5.6953 0.0000 C 0 0 3.9850 -5.8610 0.0000 C 0 0 4.5324 -5.2439 0.0000 C 0 0 4.2718 -4.4612 0.0000 C 0 0 4.8183 -3.8427 0.0000 C 0 0 4.5564 -3.0599 0.0000 N 0 0 5.1030 -2.4414 0.0000 N 0 0 4.8411 -1.6586 0.0000 C 0 0 4.1943 -1.5272 0.0000 O 0 0 5.3877 -1.0401 0.0000 C 0 0 5.2023 -0.2434 0.0000 C 0 0 5.9136 0.1742 0.0000 C 0 0 6.5308 -0.3732 0.0000 N 0 0 6.2007 -1.1293 0.0000 N 0 0 3.4636 -4.2956 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 12 16 2 0 6 17 1 0 17 18 2 0 3 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 M END > 26252175 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 2.8396 -6.9398 0.0000 C 0 0 2.6302 -6.3139 0.0000 O 0 0 3.1767 -5.6953 0.0000 C 0 0 3.9850 -5.8610 0.0000 C 0 0 4.5324 -5.2439 0.0000 C 0 0 4.2718 -4.4612 0.0000 C 0 0 4.8183 -3.8427 0.0000 C 0 0 4.5564 -3.0599 0.0000 N 0 0 5.1030 -2.4414 0.0000 N 0 0 4.8411 -1.6586 0.0000 C 0 0 4.0324 -1.4957 0.0000 C 0 0 3.7690 -0.7140 0.0000 C 0 0 4.3144 -0.0950 0.0000 C 0 0 5.1231 -0.2578 0.0000 C 0 0 5.3865 -1.0396 0.0000 C 0 0 6.1960 -1.2008 0.0000 C 0 0 6.6315 -0.7050 0.0000 O 0 0 6.4078 -1.8259 0.0000 O 0 0 3.4636 -4.2956 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 6 19 1 0 19 20 2 0 3 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 22 30 1 0 25 30 1 0 M END > 26252493 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 2.8396 -6.9398 0.0000 C 0 0 2.6302 -6.3139 0.0000 O 0 0 3.1767 -5.6953 0.0000 C 0 0 3.9849 -5.8610 0.0000 C 0 0 4.5324 -5.2438 0.0000 C 0 0 4.2718 -4.4612 0.0000 C 0 0 4.8183 -3.8427 0.0000 C 0 0 4.5564 -3.0599 0.0000 C 0 0 5.1029 -2.4414 0.0000 C 0 0 5.7497 -2.5727 0.0000 O 0 0 4.8410 -1.6586 0.0000 C 0 0 5.0199 -0.8976 0.0000 C 0 0 4.2381 -1.1610 0.0000 C 0 0 3.4636 -4.2955 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 11 13 1 0 6 14 1 0 14 15 2 0 3 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 26265765 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 2.8396 -6.9398 0.0000 C 0 0 2.6302 -6.3139 0.0000 O 0 0 3.1767 -5.6953 0.0000 C 0 0 3.9849 -5.8610 0.0000 C 0 0 4.5324 -5.2438 0.0000 C 0 0 4.2718 -4.4612 0.0000 C 0 0 4.8183 -3.8427 0.0000 C 0 0 4.5564 -3.0599 0.0000 N 0 0 5.1029 -2.4414 0.0000 N 0 0 4.8410 -1.6586 0.0000 C 0 0 4.1943 -1.5273 0.0000 O 0 0 5.3877 -1.0401 0.0000 C 0 0 5.1270 -0.2574 0.0000 C 0 0 5.6745 0.3597 0.0000 C 0 0 6.4826 0.1941 0.0000 N 0 0 6.7433 -0.5885 0.0000 C 0 0 6.1958 -1.2057 0.0000 C 0 0 3.4636 -4.2955 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 6 18 1 0 18 19 2 0 3 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 M END > 26265769 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6274 -6.3132 0.0000 N 0 0 2.8871 -7.0968 0.0000 C 0 0 3.5335 -7.2299 0.0000 O 0 0 2.3387 -7.7136 0.0000 C 0 0 2.5984 -8.4973 0.0000 C 0 0 2.0513 -9.1147 0.0000 C 0 0 2.3124 -9.8972 0.0000 C 0 0 3.1207 -10.0624 0.0000 C 0 0 3.6678 -9.4449 0.0000 C 0 0 3.4067 -8.6624 0.0000 C 0 0 3.3836 -10.8449 0.0000 N 0 3 4.0304 -10.9760 0.0000 O 0 0 2.9467 -11.3396 0.0000 O 0 5 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 11 14 1 0 14 15 2 0 14 16 1 0 2 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M CHG 2 14 1 16 -1 M END > 26288529 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 5.2591 -7.4411 0.0000 C 0 0 5.0521 -6.8145 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9841 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3549 -2.4687 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 5.6015 -6.1985 0.0000 C 0 0 6.4096 -6.3646 0.0000 C 0 0 6.9575 -5.7479 0.0000 C 0 0 6.6974 -4.9650 0.0000 C 0 0 7.1357 -4.4717 0.0000 C 0 0 5.8893 -4.7989 0.0000 C 0 0 5.3414 -5.4156 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 18 24 1 0 M END > 26300974 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 5.7382 -11.1919 0.0000 C 0 0 5.5332 -10.5647 0.0000 C 0 0 6.0840 -9.9499 0.0000 N 0 0 6.8914 -10.1215 0.0000 C 0 0 7.0957 -10.7490 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 9 26 1 0 26 27 2 0 6 27 1 0 M END > 26301050 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 7.6246 -8.2242 0.0000 C 0 0 7.1856 -8.7169 0.0000 O 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 6.0338 -9.7922 0.0000 O 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.4908 -6.3217 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 5 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 10 26 1 0 M END > 26301232 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 5.6435 -10.4414 0.0000 C 0 0 6.0840 -9.9499 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 6 23 1 0 23 24 2 0 3 24 1 0 M END > 26301569 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 5.2629 -7.4420 0.0000 C 0 0 5.0557 -6.8140 0.0000 C 0 0 4.2459 -6.6460 0.0000 N 0 0 3.9860 -5.8609 0.0000 N 0 0 3.1763 -5.6931 0.0000 C 0 0 2.7363 -6.1867 0.0000 O 0 0 2.9163 -4.9079 0.0000 C 0 0 2.1065 -4.7400 0.0000 C 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8515 -2.6404 0.0000 N 0 0 1.0677 -2.8906 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3689 -2.8892 0.0000 C 0 0 -0.3699 -3.7130 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7144 0.0000 C 0 0 5.6065 -6.1972 0.0000 C 0 0 6.4145 -6.3635 0.0000 C 0 0 6.9647 -5.7371 0.0000 C 0 0 6.7045 -4.9542 0.0000 C 0 0 7.2527 -4.3376 0.0000 C 0 0 6.9925 -3.5547 0.0000 C 0 0 6.1845 -3.3884 0.0000 C 0 0 5.6363 -4.0050 0.0000 C 0 0 5.8965 -4.7879 0.0000 C 0 0 5.3483 -5.4045 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 2 0 18 27 1 0 M END > 26301841 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 4.8727 -8.0909 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 6.1199 -7.7654 0.0000 C 0 0 6.3795 -8.5490 0.0000 C 0 0 7.1872 -8.7174 0.0000 C 0 0 7.4451 -9.5010 0.0000 C 0 0 6.8955 -10.1162 0.0000 C 0 0 6.0879 -9.9478 0.0000 C 0 0 5.8300 -9.1641 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 2 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 26301903 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 5.4908 -6.3217 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 6.0338 -9.7922 0.0000 O 0 0 5.0199 -8.9969 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 18 24 1 0 M END > 26302087 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 5.2591 -7.4411 0.0000 C 0 0 5.0521 -6.8145 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9841 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3549 -2.4687 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 5.6015 -6.1985 0.0000 C 0 0 6.4096 -6.3646 0.0000 C 0 0 6.9575 -5.7479 0.0000 C 0 0 6.6974 -4.9650 0.0000 C 0 0 5.8893 -4.7989 0.0000 C 0 0 5.3414 -5.4156 0.0000 C 0 0 5.6275 -4.0160 0.0000 N 0 3 4.9808 -3.8841 0.0000 O 0 0 6.0649 -3.5219 0.0000 O 0 5 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 22 24 1 0 24 25 2 0 24 26 1 0 M CHG 2 24 1 26 -1 M END > 26302101 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 7.9190 -6.8306 0.0000 C 0 0 7.4783 -7.3218 0.0000 C 0 0 6.6705 -7.1521 0.0000 O 0 0 6.1192 -7.7665 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 26302523 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 5.7382 -11.1919 0.0000 C 0 0 5.5332 -10.5647 0.0000 O 0 0 6.0840 -9.9499 0.0000 C 0 0 6.7298 -10.0857 0.0000 O 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 8 25 1 0 25 26 2 0 5 26 1 0 M END > 26302952 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 5.4908 -6.3217 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 6.0338 -9.7922 0.0000 Cl 0 0 5.0199 -8.9969 0.0000 C 0 0 4.5802 -9.4891 0.0000 Cl 0 0 4.7620 -8.2133 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 2 0 18 25 1 0 M END > 26303218 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 7.0353 -3.7208 0.0000 C 0 0 7.2444 -4.3468 0.0000 O 0 0 6.6974 -4.9650 0.0000 C 0 0 6.9575 -5.7479 0.0000 C 0 0 6.4096 -6.3646 0.0000 C 0 0 5.6015 -6.1985 0.0000 C 0 0 5.3414 -5.4156 0.0000 C 0 0 5.8893 -4.7989 0.0000 C 0 0 5.0521 -6.8145 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9841 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3549 -2.4687 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 5.2591 -7.4411 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 9 25 1 0 M END > 26303286 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 8.3806 -8.2363 0.0000 C 0 0 7.7350 -8.1007 0.0000 O 0 0 7.1841 -8.7147 0.0000 C 0 0 7.4419 -9.4980 0.0000 C 0 0 6.8925 -10.1129 0.0000 C 0 0 6.0853 -9.9445 0.0000 C 0 0 5.8275 -9.1612 0.0000 C 0 0 6.3768 -8.5464 0.0000 C 0 0 6.1173 -7.7632 0.0000 C 0 0 5.3095 -7.5959 0.0000 C 0 0 5.0499 -6.8128 0.0000 C 0 0 4.2421 -6.6455 0.0000 N 0 0 3.9826 -5.8623 0.0000 N 0 0 3.1746 -5.6950 0.0000 C 0 0 2.7360 -6.1877 0.0000 O 0 0 2.9151 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 26303366 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 8.3810 -8.2341 0.0000 C 0 0 7.7346 -8.1007 0.0000 C 0 0 7.1855 -8.7169 0.0000 O 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 6.0338 -9.7922 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 6 23 2 0 23 24 1 0 24 25 2 0 4 25 1 0 25 26 1 0 M END > 26303580 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 5.4886 -6.3202 0.0000 C 0 0 5.0499 -6.8128 0.0000 C 0 0 4.2421 -6.6455 0.0000 N 0 0 3.9826 -5.8623 0.0000 N 0 0 3.1746 -5.6950 0.0000 C 0 0 2.7360 -6.1877 0.0000 O 0 0 2.9151 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 5.3095 -7.5959 0.0000 C 0 0 6.0909 -7.8363 0.0000 O 0 0 6.0940 -8.6609 0.0000 C 0 0 5.3108 -8.9187 0.0000 C 0 0 4.8236 -8.2534 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 2 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 2 0 M END > 26303626 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 5.4908 -6.3217 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 6.0338 -9.7922 0.0000 F 0 0 5.0199 -8.9969 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 18 24 1 0 M END > 26303895 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 5.4886 -6.3202 0.0000 C 0 0 5.0499 -6.8128 0.0000 C 0 0 4.2421 -6.6455 0.0000 N 0 0 3.9826 -5.8623 0.0000 N 0 0 3.1746 -5.6950 0.0000 C 0 0 2.7360 -6.1877 0.0000 O 0 0 2.9151 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 5.3095 -7.5959 0.0000 C 0 0 6.0909 -7.8363 0.0000 C 0 0 6.0940 -8.6609 0.0000 C 0 0 5.3108 -8.9187 0.0000 C 0 0 4.8236 -8.2534 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 1 0 M END > 26304003 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 5.4908 -6.3217 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 5.8275 -9.1653 0.0000 N 0 0 5.0199 -8.9969 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 M END > 26304291 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 3.8227 -9.4756 0.0000 C 0 0 4.4687 -9.6113 0.0000 O 0 0 5.0199 -8.9969 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 6.6705 -7.1521 0.0000 O 0 0 7.3164 -7.2878 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 9 26 2 0 3 26 1 0 M END > 26304333 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 3.8227 -9.4756 0.0000 C 0 0 4.4687 -9.6113 0.0000 O 0 0 5.0199 -8.9969 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 7 24 2 0 3 24 1 0 M END > 26304585 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 5.2591 -7.4411 0.0000 C 0 0 5.0521 -6.8145 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9841 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3549 -2.4687 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 5.6015 -6.1985 0.0000 C 0 0 6.4096 -6.3646 0.0000 C 0 0 6.9575 -5.7479 0.0000 C 0 0 6.6974 -4.9650 0.0000 C 0 0 7.1357 -4.4717 0.0000 N 0 0 5.8893 -4.7989 0.0000 C 0 0 5.3414 -5.4156 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 18 24 1 0 M END > 26304785 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 6.7335 -10.0826 0.0000 C 0 0 6.0872 -9.9488 0.0000 O 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 4.4687 -9.6113 0.0000 O 0 0 3.8227 -9.4756 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 6 23 1 0 23 24 2 0 3 24 1 0 24 25 1 0 25 26 1 0 M END > 26304815 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 5.6435 -10.4414 0.0000 C 0 0 6.0840 -9.9499 0.0000 O 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 6 23 1 0 23 24 2 0 3 24 1 0 M END > 26305008 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 5.2591 -7.4411 0.0000 C 0 0 5.0521 -6.8145 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9841 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3549 -2.4687 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 5.6015 -6.1985 0.0000 C 0 0 6.4096 -6.3646 0.0000 C 0 0 6.9575 -5.7479 0.0000 C 0 0 6.6974 -4.9650 0.0000 C 0 0 5.8893 -4.7989 0.0000 C 0 0 5.6812 -4.1725 0.0000 O 0 0 5.3414 -5.4156 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 18 24 1 0 M END > 26305262 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 7.6246 -8.2242 0.0000 C 0 0 7.1855 -8.7169 0.0000 O 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 6.0338 -9.7922 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 5 22 2 0 22 23 1 0 23 24 2 0 3 24 1 0 24 25 1 0 M END > 26305282 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 5.2591 -7.4411 0.0000 C 0 0 5.0521 -6.8145 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9841 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3549 -2.4687 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 5.6015 -6.1985 0.0000 C 0 0 6.4096 -6.3646 0.0000 C 0 0 6.9575 -5.7479 0.0000 C 0 0 6.6974 -4.9650 0.0000 C 0 0 5.8893 -4.7989 0.0000 C 0 0 5.3414 -5.4156 0.0000 C 0 0 7.2444 -4.3468 0.0000 N 0 3 7.0353 -3.7208 0.0000 O 0 0 7.8910 -4.4786 0.0000 O 0 5 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 21 24 1 0 24 25 2 0 24 26 1 0 M CHG 2 24 1 26 -1 M END > 26305304 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 7.8932 -4.4829 0.0000 C 0 0 7.2469 -4.3490 0.0000 O 0 0 6.6974 -4.9650 0.0000 C 0 0 6.9575 -5.7479 0.0000 C 0 0 6.4096 -6.3646 0.0000 C 0 0 5.6015 -6.1985 0.0000 C 0 0 5.3414 -5.4156 0.0000 C 0 0 5.8893 -4.7989 0.0000 C 0 0 5.6275 -4.0160 0.0000 O 0 0 4.9808 -3.8841 0.0000 C 0 0 5.0521 -6.8145 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9841 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3549 -2.4687 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 5.2591 -7.4411 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 6 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 11 27 1 0 M END > 26305508 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 2.7360 -6.1877 0.0000 O 0 0 3.1746 -5.6950 0.0000 C 0 0 2.9151 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 3.9826 -5.8623 0.0000 N 0 0 4.2421 -6.6455 0.0000 N 0 0 5.0499 -6.8128 0.0000 C 0 0 5.3095 -7.5959 0.0000 C 0 0 6.1173 -7.7632 0.0000 C 0 0 6.3768 -8.5464 0.0000 C 0 0 7.1841 -8.7147 0.0000 C 0 0 7.4419 -9.4980 0.0000 C 0 0 6.8925 -10.1129 0.0000 C 0 0 6.0853 -9.9445 0.0000 C 0 0 5.8275 -9.1612 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 26305542 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 5.7382 -11.1919 0.0000 C 0 0 5.5332 -10.5647 0.0000 C 0 0 6.0840 -9.9499 0.0000 O 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 7 24 1 0 24 25 2 0 4 25 1 0 M END > 26305562 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 5.2591 -7.4411 0.0000 C 0 0 5.0521 -6.8145 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9841 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3549 -2.4687 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 5.6015 -6.1985 0.0000 C 0 0 6.4096 -6.3646 0.0000 C 0 0 6.9575 -5.7479 0.0000 C 0 0 6.6974 -4.9650 0.0000 C 0 0 7.1357 -4.4717 0.0000 Cl 0 0 5.8893 -4.7989 0.0000 C 0 0 5.3414 -5.4156 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 18 24 1 0 M END > 26305636 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 2.8396 -6.9398 0.0000 C 0 0 2.6302 -6.3139 0.0000 O 0 0 3.1767 -5.6953 0.0000 C 0 0 3.9849 -5.8610 0.0000 C 0 0 4.5324 -5.2438 0.0000 C 0 0 4.2718 -4.4612 0.0000 C 0 0 4.8183 -3.8427 0.0000 C 0 0 4.5564 -3.0599 0.0000 N 0 0 5.1029 -2.4414 0.0000 N 0 0 4.9176 -1.6447 0.0000 C 0 0 5.6290 -1.2271 0.0000 N 0 0 6.2461 -1.7745 0.0000 N 0 0 5.9160 -2.5306 0.0000 C 0 0 3.4636 -4.2955 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 9 13 1 0 6 14 1 0 14 15 2 0 3 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 26315401 > 1 $$$$ SciTegic03261213302D 28 32 0 0 0 0 999 V2000 6.7689 -8.9529 0.0000 C 0 0 6.1646 -8.6877 0.0000 O 0 0 5.4992 -9.1762 0.0000 C 0 0 5.5911 -9.9960 0.0000 C 0 0 4.9271 -10.4854 0.0000 C 0 0 4.1711 -10.1552 0.0000 C 0 0 4.0792 -9.3353 0.0000 C 0 0 4.7433 -8.8458 0.0000 C 0 0 4.6497 -8.0257 0.0000 C 0 0 3.8928 -7.6962 0.0000 C 0 0 3.7994 -6.8775 0.0000 C 0 0 3.0757 -6.4682 0.0000 N 0 0 3.2513 -5.6533 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5308 -4.3571 0.0000 N 0 0 4.2342 -4.7752 0.0000 N 0 0 4.0643 -5.5755 0.0000 C 0 0 4.4079 -6.3326 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 14 25 2 0 25 26 1 0 26 27 2 0 13 27 1 0 27 28 1 0 11 28 1 0 M END > 26364230 > 1 $$$$ SciTegic03261213302D 28 32 0 0 0 0 999 V2000 4.4855 -11.6968 0.0000 C 0 0 5.0173 -11.3060 0.0000 O 0 0 4.9271 -10.4854 0.0000 C 0 0 5.5911 -9.9960 0.0000 C 0 0 5.4992 -9.1762 0.0000 C 0 0 4.7433 -8.8458 0.0000 C 0 0 4.6497 -8.0257 0.0000 C 0 0 3.8928 -7.6962 0.0000 C 0 0 3.7994 -6.8775 0.0000 C 0 0 3.0757 -6.4682 0.0000 N 0 0 3.2513 -5.6533 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5308 -4.3571 0.0000 N 0 0 4.2342 -4.7752 0.0000 N 0 0 4.0643 -5.5755 0.0000 C 0 0 4.4079 -6.3326 0.0000 S 0 0 4.0792 -9.3353 0.0000 C 0 0 4.1711 -10.1552 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 12 23 2 0 23 24 1 0 24 25 2 0 11 25 1 0 25 26 1 0 9 26 1 0 6 27 1 0 27 28 2 0 3 28 1 0 M END > 26368922 > 1 $$$$ SciTegic03261213302D 29 33 0 0 0 0 999 V2000 5.6216 -11.5713 0.0000 O 0 5 5.0173 -11.3060 0.0000 N 0 3 4.4855 -11.6968 0.0000 O 0 0 4.9271 -10.4854 0.0000 C 0 0 5.5911 -9.9960 0.0000 C 0 0 5.4992 -9.1762 0.0000 C 0 0 4.7433 -8.8458 0.0000 C 0 0 4.6497 -8.0257 0.0000 C 0 0 3.8928 -7.6962 0.0000 C 0 0 3.7994 -6.8775 0.0000 C 0 0 3.0757 -6.4682 0.0000 N 0 0 3.2513 -5.6533 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5308 -4.3571 0.0000 N 0 0 4.2342 -4.7752 0.0000 N 0 0 4.0643 -5.5755 0.0000 C 0 0 4.4079 -6.3326 0.0000 S 0 0 4.0792 -9.3353 0.0000 C 0 0 4.1711 -10.1552 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 13 24 2 0 24 25 1 0 25 26 2 0 12 26 1 0 26 27 1 0 10 27 1 0 7 28 1 0 28 29 2 0 4 29 1 0 M CHG 2 1 -1 2 1 M END > 26370563 > 1 $$$$ SciTegic03261213302D 24 26 0 0 1 0 999 V2000 -0.9240 -5.0493 0.0000 C 0 0 -0.3502 -5.3755 0.0000 C 0 0 -0.3460 -6.0354 0.0000 O 0 0 0.3618 -4.9578 0.0000 N 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 2 0 0 0 2.9237 -1.7458 0.0000 O 0 0 3.2399 -0.9838 0.0000 C 0 0 2 0 0 0 4.0586 -0.8784 0.0000 C 0 0 4.4592 -1.4028 0.0000 O 0 0 2.7382 -0.3290 0.0000 C 0 0 1 0 0 0 2.9911 0.2806 0.0000 O 0 0 1.9201 -0.4361 0.0000 C 0 0 2 0 0 0 1.5187 0.0877 0.0000 O 0 0 1.6039 -1.1981 0.0000 C 0 0 1 0 0 0 0.9494 -1.2840 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 9 13 1 0 14 13 1 1 14 15 1 0 15 16 1 0 16 17 1 1 17 18 1 0 16 19 1 0 19 20 1 6 19 21 1 0 21 22 1 1 21 23 1 0 14 23 1 0 23 24 1 6 M END > 26401556 > 1 $$$$ SciTegic03261213302D 20 22 0 0 1 0 999 V2000 4.4635 -5.1892 0.0000 O 0 0 4.0641 -5.7145 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1 0 0 0 2.9272 -4.8497 0.0000 O 0 0 2.1077 -4.7468 0.0000 C 0 0 2 0 0 0 1.6086 -5.4004 0.0000 C 0 0 2 0 0 0 0.9540 -5.3159 0.0000 O 0 0 1.9266 -6.1617 0.0000 C 0 0 1 0 0 0 1.5262 -6.6864 0.0000 O 0 0 2.7448 -6.2669 0.0000 C 0 0 2 0 0 0 2.9991 -6.8759 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 1 6 8 1 0 8 9 1 6 8 10 1 0 3 10 1 0 10 11 1 1 5 12 1 6 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 26402175 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 5.4956 -6.3202 0.0000 C 0 0 5.0558 -6.8140 0.0000 C 0 0 4.2460 -6.6460 0.0000 N 0 0 3.9860 -5.8609 0.0000 N 0 0 3.1764 -5.6930 0.0000 C 0 0 2.7364 -6.1867 0.0000 O 0 0 2.9164 -4.9079 0.0000 C 0 0 2.1066 -4.7400 0.0000 C 0 0 1.8466 -3.9549 0.0000 N 0 0 2.3331 -3.2938 0.0000 N 0 0 1.8515 -2.6403 0.0000 N 0 0 1.0677 -2.8907 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3689 -2.8892 0.0000 C 0 0 -0.3699 -3.7130 0.0000 C 0 0 0.3530 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 5.3158 -7.5990 0.0000 C 0 0 6.1233 -7.7678 0.0000 C 0 0 6.3790 -8.5613 0.0000 C 0 0 5.8289 -9.1761 0.0000 C 0 0 6.0866 -9.9598 0.0000 C 0 0 5.5366 -10.5747 0.0000 C 0 0 4.7290 -10.4059 0.0000 C 0 0 4.4713 -9.6222 0.0000 C 0 0 5.0214 -9.0073 0.0000 C 0 0 4.7637 -8.2236 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 2 0 18 27 1 0 M END > 26449055 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 3.8048 -7.1401 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 16 1 0 11 16 1 0 2 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 M END > 26449353 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 7.0300 -8.6772 0.0000 C 0 0 6.3832 -8.5456 0.0000 O 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 6.8458 -5.8695 0.0000 Cl 0 0 5.5997 -6.1975 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 4.8746 -8.0909 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 8 24 2 0 3 24 1 0 24 25 1 0 M END > 26495960 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 4.9756 -8.8417 0.0000 C 0 0 4.7661 -8.2158 0.0000 O 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 6.8458 -5.8695 0.0000 Cl 0 0 5.5997 -6.1975 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 3 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 26495964 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 7.2248 0.8071 0.0000 F 0 0 6.8917 0.2374 0.0000 C 0 0 7.3004 -0.4793 0.0000 C 0 0 6.8840 -1.1915 0.0000 C 0 0 6.0590 -1.1871 0.0000 C 0 0 5.6410 -1.8988 0.0000 C 0 0 4.8156 -1.8931 0.0000 N 0 0 4.3975 -2.6049 0.0000 N 0 0 3.5721 -2.5992 0.0000 C 0 0 3.2462 -2.0253 0.0000 O 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 5.6505 -0.4704 0.0000 C 0 0 6.0668 0.2419 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 14 19 1 0 19 20 2 0 12 20 1 0 5 21 1 0 21 22 2 0 2 22 1 0 M END > 26496188 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 7.9543 -1.9103 0.0000 C 0 0 7.2943 -1.9077 0.0000 O 0 0 6.8840 -1.1915 0.0000 C 0 0 7.3004 -0.4793 0.0000 C 0 0 6.8917 0.2374 0.0000 C 0 0 6.0668 0.2419 0.0000 C 0 0 5.7399 0.8151 0.0000 Br 0 0 5.6505 -0.4704 0.0000 C 0 0 6.0590 -1.1871 0.0000 C 0 0 5.6410 -1.8988 0.0000 C 0 0 4.8156 -1.8931 0.0000 N 0 0 4.3975 -2.6049 0.0000 N 0 0 3.5721 -2.5992 0.0000 C 0 0 3.2462 -2.0253 0.0000 O 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 3 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 18 23 1 0 23 24 2 0 16 24 1 0 M END > 26496216 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 7.2109 -1.7648 0.0000 O 0 0 6.8839 -1.1915 0.0000 C 0 0 7.3003 -0.4793 0.0000 C 0 0 8.1257 -0.4822 0.0000 C 0 0 8.5413 0.2311 0.0000 C 0 0 9.2012 0.2288 0.0000 C 0 0 6.8917 0.2374 0.0000 C 0 0 6.0668 0.2419 0.0000 C 0 0 5.6505 -0.4704 0.0000 C 0 0 6.0590 -1.1871 0.0000 C 0 0 5.6410 -1.8988 0.0000 C 0 0 4.8156 -1.8931 0.0000 N 0 0 4.3975 -2.6049 0.0000 N 0 0 3.5721 -2.5992 0.0000 C 0 0 3.2462 -2.0253 0.0000 O 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 3 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 2 0 17 25 1 0 M END > 26496224 > 1 $$$$ SciTegic03261213302D 25 27 0 0 1 0 999 V2000 5.9413 -9.0397 0.0000 C 0 0 6.3800 -8.5467 0.0000 O 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 7.3150 -7.2784 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 5 22 2 0 22 23 1 0 23 24 2 0 3 24 1 0 24 25 1 0 M END > 26496226 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 6.7197 -1.1928 0.0000 C 0 0 6.0597 -1.1876 0.0000 C 0 0 5.6409 -1.8989 0.0000 C 0 0 4.8155 -1.8932 0.0000 N 0 0 4.3975 -2.6050 0.0000 N 0 0 3.5721 -2.5992 0.0000 C 0 0 3.2462 -2.0254 0.0000 O 0 0 3.1540 -3.3110 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1324 0.0000 C 0 0 -0.3663 -3.7132 0.0000 C 0 0 -0.3683 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0656 -2.8874 0.0000 C 0 0 1.8470 -2.6347 0.0000 N 0 0 6.0491 -2.6163 0.0000 C 0 0 6.8746 -2.6219 0.0000 C 0 0 7.2836 -3.3383 0.0000 C 0 0 8.1086 -3.3422 0.0000 C 0 0 8.5244 -2.6299 0.0000 C 0 0 8.1155 -1.9134 0.0000 C 0 0 7.2905 -1.9094 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 11 16 1 0 16 17 2 0 9 17 1 0 3 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 26496244 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6208 -3.5091 0.0000 O 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 C 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2605 1.2134 0.0000 C 0 0 -3.9711 0.7944 0.0000 C 0 0 -3.9635 -0.0305 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 14 26 2 0 26 27 1 0 11 27 1 0 27 28 2 0 9 28 1 0 M END > 26525757 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 2.8396 -6.9398 0.0000 C 0 0 2.6302 -6.3139 0.0000 O 0 0 3.1767 -5.6953 0.0000 C 0 0 3.9849 -5.8610 0.0000 C 0 0 4.5324 -5.2438 0.0000 C 0 0 4.2718 -4.4612 0.0000 C 0 0 4.8183 -3.8427 0.0000 C 0 0 4.5564 -3.0599 0.0000 N 0 0 5.1029 -2.4414 0.0000 N 0 0 4.9176 -1.6447 0.0000 C 0 0 5.6290 -1.2271 0.0000 N 0 0 6.2461 -1.7745 0.0000 C 0 0 5.9160 -2.5306 0.0000 N 0 0 3.4636 -4.2955 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 9 13 1 0 6 14 1 0 14 15 2 0 3 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 26526525 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9746 -4.2549 0.0000 C 0 0 5.6208 -3.5091 0.0000 O 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 C 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2605 1.2134 0.0000 C 0 0 -3.9711 0.7944 0.0000 C 0 0 -3.9635 -0.0305 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 15 27 2 0 27 28 1 0 12 28 1 0 28 29 2 0 10 29 1 0 M END > 26527310 > 1 $$$$ SciTegic03261213302D 29 31 0 0 0 0 999 V2000 5.9413 -9.0397 0.0000 C 0 0 6.3800 -8.5467 0.0000 O 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 6.9544 -5.7446 0.0000 O 0 0 6.7450 -5.1186 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 7.4767 -7.3132 0.0000 O 0 0 7.7363 -8.0969 0.0000 C 0 0 8.3827 -8.2307 0.0000 O 0 0 7.2974 -8.5898 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 5 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 22 25 2 0 3 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 M END > 26536556 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -0.5181 -1.3220 0.0000 O 0 0 -1.0881 -1.6548 0.0000 C 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.8090 -0.4198 0.0000 C 0 0 -2.5257 -0.0103 0.0000 C 0 0 -2.5313 0.8147 0.0000 C 0 0 -3.2484 1.2225 0.0000 C 0 0 -3.9602 0.8053 0.0000 C 0 0 -3.9547 -0.0196 0.0000 C 0 0 -3.2376 -0.4274 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 7 11 1 0 11 12 1 0 4 12 2 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 2 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 M END > 26541338 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 8.3826 -8.2281 0.0000 C 0 0 7.7361 -8.0962 0.0000 O 0 0 7.4744 -7.3138 0.0000 C 0 0 8.0221 -6.6974 0.0000 C 0 0 7.7621 -5.9148 0.0000 C 0 0 6.9544 -5.7487 0.0000 C 0 0 6.4068 -6.3652 0.0000 C 0 0 6.6667 -7.1477 0.0000 C 0 0 6.1174 -7.7634 0.0000 C 0 0 5.3095 -7.5960 0.0000 C 0 0 5.0501 -6.8129 0.0000 C 0 0 4.2421 -6.6455 0.0000 N 0 0 3.9826 -5.8624 0.0000 N 0 0 3.1747 -5.6951 0.0000 C 0 0 2.7360 -6.1878 0.0000 O 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6399 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3551 -2.4691 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1329 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 26549760 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -5.2403 -0.1132 0.0000 O 0 5 -4.6659 -0.4385 0.0000 N 0 3 -4.6608 -1.0985 0.0000 O 0 0 -3.9547 -0.0196 0.0000 C 0 0 -3.9602 0.8053 0.0000 C 0 0 -3.2484 1.2225 0.0000 C 0 0 -2.5313 0.8147 0.0000 C 0 0 -2.5257 -0.0103 0.0000 C 0 0 -1.8090 -0.4198 0.0000 C 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.0881 -1.6548 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 Cl 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 -3.2376 -0.4275 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 17 21 1 0 21 22 1 0 14 22 2 0 19 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 23 29 1 0 8 30 2 0 4 30 1 0 M CHG 2 1 -1 2 1 M END > 26601340 > 1 $$$$ SciTegic03261213302D 30 32 0 0 0 0 999 V2000 5.9441 -9.0402 0.0000 C 0 0 6.3817 -8.5463 0.0000 C 0 0 7.0284 -8.6786 0.0000 C 0 0 6.5906 -9.1723 0.0000 C 0 0 6.1210 -7.7631 0.0000 C 0 0 5.3128 -7.5974 0.0000 C 0 0 5.0521 -6.8147 0.0000 C 0 0 4.2439 -6.6473 0.0000 C 0 0 3.9841 -5.8637 0.0000 N 0 0 3.1759 -5.6963 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 3.3551 -4.4199 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5998 -6.1976 0.0000 C 0 0 6.4079 -6.3632 0.0000 C 0 0 6.6685 -7.1459 0.0000 C 0 0 7.3151 -7.2785 0.0000 O 0 0 6.9559 -5.7458 0.0000 C 0 0 6.7477 -5.1194 0.0000 C 0 0 7.6023 -5.8785 0.0000 C 0 0 7.3941 -5.2523 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 7 23 2 0 23 24 1 0 24 25 2 0 5 25 1 0 25 26 1 0 24 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 M END > 26663657 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 C 0 0 -2.5346 -0.0174 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2605 1.2135 0.0000 C 0 0 -3.9712 0.7944 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -3.2454 -0.4364 0.0000 C 0 0 -4.6736 -0.4513 0.0000 N 0 3 -4.6667 -1.1112 0.0000 O 0 0 -5.2488 -0.1276 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 23 25 1 0 25 26 2 0 25 27 1 0 13 28 2 0 28 29 1 0 10 29 1 0 29 30 2 0 8 30 1 0 M CHG 2 25 1 27 -1 M END > 26688340 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2437 -6.6471 0.0000 C 0 0 3.8048 -7.1400 0.0000 O 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 6.0840 -9.9499 0.0000 N 0 3 5.6435 -10.4414 0.0000 O 0 0 6.7298 -10.0857 0.0000 O 0 5 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 11 14 1 0 14 15 2 0 14 16 1 0 2 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M CHG 2 14 1 16 -1 M END > 26723471 > 1 $$$$ SciTegic03261213302D 19 21 0 0 0 0 999 V2000 4.8994 -1.8191 0.0000 C 0 0 5.1084 -2.4450 0.0000 O 0 0 4.5615 -3.0632 0.0000 C 0 0 4.8216 -3.8462 0.0000 C 0 0 4.2737 -4.4629 0.0000 C 0 0 3.4656 -4.2968 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 N 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2915 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0667 -2.8900 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3545 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.2054 -3.5138 0.0000 C 0 0 3.7533 -2.8971 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 6 18 1 0 18 19 2 0 3 19 1 0 M END > 26770567 > 1 $$$$ SciTegic03261213302D 23 25 0 0 1 0 999 V2000 1.6689 -5.2383 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 6.8458 -5.8695 0.0000 Br 0 0 5.5997 -6.1975 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 8 14 1 0 2 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 26780222 > 1 $$$$ SciTegic03261213302D 24 26 0 0 1 0 999 V2000 7.9147 -6.8157 0.0000 C 0 0 7.4774 -7.3099 0.0000 O 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 6 23 1 0 23 24 2 0 3 24 1 0 M END > 26780224 > 1 $$$$ SciTegic03261213302D 26 28 0 0 1 0 999 V2000 1.6689 -5.2383 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 4.8746 -8.0909 0.0000 O 0 0 6.9570 -5.7468 0.0000 N 0 3 7.6033 -5.8802 0.0000 O 0 0 6.7495 -5.1202 0.0000 O 0 5 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 13 14 1 0 10 15 1 0 15 16 2 0 15 17 1 0 2 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M CHG 2 15 1 17 -1 M END > 26780232 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 7.9543 -1.9103 0.0000 C 0 0 7.2943 -1.9077 0.0000 O 0 0 6.8840 -1.1915 0.0000 C 0 0 7.3004 -0.4793 0.0000 C 0 0 6.8917 0.2374 0.0000 C 0 0 6.0668 0.2419 0.0000 C 0 0 5.6505 -0.4704 0.0000 C 0 0 6.0590 -1.1871 0.0000 C 0 0 5.6410 -1.8988 0.0000 C 0 0 4.8156 -1.8931 0.0000 N 0 0 4.3975 -2.6049 0.0000 N 0 0 3.5721 -2.5992 0.0000 C 0 0 3.2462 -2.0253 0.0000 O 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 17 22 1 0 22 23 2 0 15 23 1 0 M END > 26780236 > 1 $$$$ SciTegic03261213302D 25 27 0 0 1 0 999 V2000 6.7450 -5.1186 0.0000 C 0 0 6.9544 -5.7446 0.0000 O 0 0 6.4078 -6.3632 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 4.8746 -8.0909 0.0000 O 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 8 25 2 0 3 25 1 0 M END > 26782130 > 1 $$$$ SciTegic03261213302D 24 26 0 0 1 0 999 V2000 6.7450 -5.1186 0.0000 C 0 0 6.9544 -5.7446 0.0000 O 0 0 6.4078 -6.3632 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 7 24 2 0 3 24 1 0 M END > 26782132 > 1 $$$$ SciTegic03261213302D 26 28 0 0 1 0 999 V2000 7.6843 -7.9398 0.0000 C 0 0 7.4767 -7.3132 0.0000 O 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 6.9544 -5.7446 0.0000 O 0 0 6.7450 -5.1186 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 6 23 1 0 23 24 2 0 3 24 1 0 24 25 1 0 25 26 1 0 M END > 26782136 > 1 $$$$ SciTegic03261213302D 21 23 0 0 1 0 999 V2000 5.7350 -0.6135 0.0000 C 0 0 6.0600 -1.1880 0.0000 C 0 0 6.8849 -1.1953 0.0000 C 0 0 7.2910 -1.9134 0.0000 C 0 0 6.8723 -2.6242 0.0000 C 0 0 6.0472 -2.6169 0.0000 C 0 0 5.6411 -1.8987 0.0000 C 0 0 4.8157 -1.8931 0.0000 N 0 0 4.3976 -2.6049 0.0000 N 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 2 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 15 20 1 0 20 21 2 0 13 21 1 0 M END > 26782138 > 1 $$$$ SciTegic03261213302D 26 28 0 0 1 0 999 V2000 5.9413 -9.0397 0.0000 C 0 0 6.3800 -8.5467 0.0000 O 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 6.8458 -5.8695 0.0000 Cl 0 0 6.6684 -7.1458 0.0000 C 0 0 7.3150 -7.2784 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 5 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 3 25 1 0 25 26 1 0 M END > 26805286 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 1.4814 -7.3900 0.0000 C 0 0 1.2730 -6.7637 0.0000 C 0 0 1.8207 -6.1461 0.0000 O 0 0 1.5602 -5.3629 0.0000 C 0 0 0.9136 -5.2304 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 2.9161 -4.9127 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.2447 -6.6463 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 6 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 26813154 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2438 -6.6472 0.0000 C 0 0 3.8048 -7.1401 0.0000 O 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 26815014 > 1 $$$$ SciTegic03261213302D 31 35 0 0 0 0 999 V2000 5.5632 -2.0230 0.0000 O 0 5 4.9047 -1.9787 0.0000 S 0 0 4.6141 -1.3861 0.0000 O 0 0 5.2724 -1.4306 0.0000 O 0 0 4.4453 -2.6643 0.0000 C 0 0 3.6221 -2.6091 0.0000 C 0 0 3.1648 -3.2925 0.0000 C 0 0 3.5267 -4.0348 0.0000 C 0 0 4.3498 -4.0900 0.0000 C 0 0 4.8091 -3.4047 0.0000 C 0 0 5.6325 -3.4615 0.0000 C 0 0 5.9954 -4.2029 0.0000 C 0 0 6.8189 -4.2597 0.0000 C 0 0 7.1827 -5.0000 0.0000 C 0 0 8.0058 -5.0552 0.0000 C 0 0 8.4651 -4.3698 0.0000 C 0 0 8.1013 -3.6296 0.0000 C 0 0 7.2782 -3.5744 0.0000 C 0 0 2.3395 -3.2992 0.0000 N 0 0 1.8570 -3.9763 0.0000 N 0 0 1.0625 -3.7138 0.0000 C 0 0 0.3465 -4.1296 0.0000 C 0 0 -0.3453 -3.7024 0.0000 C 0 0 -0.3735 -2.8898 0.0000 C 0 0 -1.0602 -2.4713 0.0000 C 0 0 -1.0934 -1.6500 0.0000 C 0 0 -0.3775 -1.2342 0.0000 C 0 0 0.3456 -1.6550 0.0000 C 0 0 0.3425 -2.4740 0.0000 C 0 0 1.0605 -2.8860 0.0000 C 0 0 1.8451 -2.6289 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 7 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 29 30 1 0 21 30 1 0 30 31 2 0 19 31 1 0 M CHG 1 1 -1 M END > 26923471 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 7.0353 -3.7207 0.0000 C 0 0 7.2444 -4.3468 0.0000 N 0 0 7.8910 -4.4785 0.0000 C 0 0 6.6974 -4.9649 0.0000 C 0 0 6.9575 -5.7478 0.0000 C 0 0 6.4096 -6.3646 0.0000 C 0 0 5.6015 -6.1985 0.0000 C 0 0 5.0521 -6.8144 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9841 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7370 -6.1891 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1079 -4.7453 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3549 -2.4687 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 5.3415 -5.4155 0.0000 C 0 0 5.8893 -4.7988 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 7 24 1 0 24 25 2 0 4 25 1 0 M END > 26995415 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 2.7360 -6.1876 0.0000 O 0 0 3.1746 -5.6950 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.9824 -5.8623 0.0000 N 0 0 4.2420 -6.6454 0.0000 N 0 0 5.0498 -6.8128 0.0000 C 0 0 5.5991 -6.1971 0.0000 C 0 0 6.4069 -6.3644 0.0000 C 0 0 6.9562 -5.7488 0.0000 C 0 0 7.7638 -5.9148 0.0000 C 0 0 8.3115 -5.2984 0.0000 C 0 0 8.0515 -4.5158 0.0000 C 0 0 7.2439 -4.3498 0.0000 C 0 0 6.6961 -4.9662 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 26995423 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6274 -6.3132 0.0000 N 0 0 2.8871 -7.0968 0.0000 C 0 0 3.5335 -7.2299 0.0000 O 0 0 2.3388 -7.7137 0.0000 C 0 0 2.5984 -8.4973 0.0000 O 0 0 2.0501 -9.1143 0.0000 C 0 0 1.2423 -8.9464 0.0000 C 0 0 0.6931 -9.5619 0.0000 C 0 0 0.9515 -10.3453 0.0000 C 0 0 1.7592 -10.5133 0.0000 C 0 0 2.3085 -9.8977 0.0000 C 0 0 2.9547 -10.0321 0.0000 Cl 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 14 15 1 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 26996445 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6274 -6.3132 0.0000 N 0 0 2.8871 -7.0968 0.0000 C 0 0 3.5335 -7.2299 0.0000 O 0 0 2.3388 -7.7137 0.0000 C 0 0 2.5984 -8.4973 0.0000 O 0 0 2.0501 -9.1143 0.0000 C 0 0 1.2423 -8.9464 0.0000 C 0 0 0.6931 -9.5619 0.0000 C 0 0 0.9515 -10.3453 0.0000 C 0 0 1.7592 -10.5133 0.0000 C 0 0 2.3085 -9.8977 0.0000 C 0 0 3.1163 -10.0674 0.0000 N 0 3 3.3221 -10.6945 0.0000 O 0 0 3.5566 -9.5758 0.0000 O 0 5 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 2 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 M CHG 2 15 1 17 -1 M END > 26996447 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 3.3503 -4.4116 0.0000 C 0 0 2.9116 -4.9040 0.0000 C 0 0 3.1709 -5.6872 0.0000 N 0 0 2.6226 -6.3038 0.0000 N 0 0 2.8820 -7.0869 0.0000 C 0 0 3.5279 -7.2203 0.0000 O 0 0 2.3347 -7.7025 0.0000 C 0 0 1.5126 -7.6217 0.0000 C 0 0 1.1890 -8.3640 0.0000 N 0 0 1.7970 -8.9156 0.0000 C 0 0 1.7883 -9.7423 0.0000 C 0 0 2.5136 -10.1567 0.0000 C 0 0 3.2253 -9.7458 0.0000 C 0 0 3.2290 -8.9104 0.0000 C 0 0 2.5086 -8.5047 0.0000 C 0 0 2.1037 -4.7365 0.0000 C 0 0 1.8443 -3.9533 0.0000 N 0 0 2.3296 -3.2939 0.0000 N 0 0 1.8492 -2.6420 0.0000 N 0 0 1.0672 -2.8916 0.0000 C 0 0 0.3562 -2.4700 0.0000 C 0 0 -0.3659 -2.8901 0.0000 C 0 0 -0.3667 -3.7120 0.0000 C 0 0 0.3544 -4.1337 0.0000 C 0 0 1.0664 -3.7134 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 26996449 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 3.3164 -10.6898 0.0000 C 0 0 3.1110 -10.0627 0.0000 C 0 0 3.6614 -9.4476 0.0000 O 0 0 3.4044 -8.6632 0.0000 C 0 0 2.5967 -8.4952 0.0000 C 0 0 2.3383 -7.7118 0.0000 C 0 0 2.8876 -7.0963 0.0000 C 0 0 3.6954 -7.2642 0.0000 C 0 0 4.2437 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1757 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0667 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.9537 -8.0476 0.0000 C 0 0 4.5999 -8.1820 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 8 24 2 0 4 24 1 0 24 25 1 0 M END > 27002341 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 4.9690 -8.8424 0.0000 F 0 0 4.7619 -8.2157 0.0000 C 0 0 5.2011 -7.7231 0.0000 F 0 0 5.4080 -8.3497 0.0000 F 0 0 3.9537 -8.0476 0.0000 C 0 0 3.4044 -8.6631 0.0000 C 0 0 2.5967 -8.4952 0.0000 C 0 0 2.3383 -7.7117 0.0000 C 0 0 2.8876 -7.0963 0.0000 C 0 0 3.6953 -7.2642 0.0000 C 0 0 4.2436 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1757 -5.6963 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3549 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3300 -3.2915 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 27002343 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 1.8698 -10.3891 0.0000 C 0 0 2.3082 -9.8958 0.0000 C 0 0 2.0485 -9.1123 0.0000 N 0 0 1.2397 -8.9473 0.0000 C 0 0 0.8018 -9.4411 0.0000 C 0 0 2.5967 -8.4952 0.0000 C 0 0 2.3383 -7.7118 0.0000 C 0 0 2.8876 -7.0963 0.0000 C 0 0 3.6954 -7.2642 0.0000 C 0 0 4.2437 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1757 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0667 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.9537 -8.0476 0.0000 C 0 0 4.5999 -8.1820 0.0000 O 0 0 3.4044 -8.6632 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 9 25 1 0 25 26 1 0 25 27 2 0 6 27 1 0 M END > 27002345 > 1 $$$$ SciTegic03261213302D 30 32 0 0 0 0 999 V2000 4.3092 -9.5820 0.0000 C 0 0 3.6632 -9.4472 0.0000 C 0 0 3.2236 -9.9396 0.0000 C 0 0 3.8696 -10.0741 0.0000 C 0 0 3.4046 -8.6634 0.0000 C 0 0 3.9539 -8.0478 0.0000 C 0 0 3.6955 -7.2643 0.0000 C 0 0 4.2438 -6.6473 0.0000 C 0 0 3.9841 -5.8637 0.0000 N 0 0 3.1759 -5.6963 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4199 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9632 0.0000 N 0 0 2.3301 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8900 0.0000 C 0 0 0.3547 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 2.8877 -7.0964 0.0000 C 0 0 2.3384 -7.7119 0.0000 C 0 0 2.5968 -8.4954 0.0000 C 0 0 2.1574 -8.9878 0.0000 O 0 0 1.5302 -7.5439 0.0000 C 0 0 1.3231 -6.9173 0.0000 C 0 0 1.0910 -8.0365 0.0000 C 0 0 0.8840 -7.4098 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 7 23 2 0 23 24 1 0 24 25 2 0 5 25 1 0 25 26 1 0 24 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 M END > 27002347 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 5.6649 -9.1373 0.0000 C 0 0 5.0190 -9.0016 0.0000 C 0 0 4.7615 -8.2173 0.0000 O 0 0 3.9537 -8.0476 0.0000 C 0 0 3.4044 -8.6632 0.0000 C 0 0 2.5967 -8.4952 0.0000 C 0 0 2.3383 -7.7118 0.0000 C 0 0 2.8876 -7.0963 0.0000 C 0 0 3.6954 -7.2642 0.0000 C 0 0 4.2437 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1757 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0667 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 27008175 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 1.4000 -8.9748 0.0000 C 0 0 2.0459 -9.1100 0.0000 C 0 0 2.5967 -8.4952 0.0000 C 0 0 3.4044 -8.6632 0.0000 C 0 0 3.9537 -8.0476 0.0000 C 0 0 3.6954 -7.2642 0.0000 C 0 0 4.2437 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1757 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0667 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 2.8876 -7.0963 0.0000 C 0 0 2.3383 -7.7118 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 6 22 1 0 22 23 2 0 3 23 1 0 M END > 27008177 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 3.3561 -4.4142 0.0000 O 0 0 2.9162 -4.9078 0.0000 C 0 0 2.1066 -4.7399 0.0000 C 0 0 1.8466 -3.9548 0.0000 N 0 0 2.3330 -3.2939 0.0000 N 0 0 1.8515 -2.6404 0.0000 N 0 0 1.0677 -2.8907 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3689 -2.8892 0.0000 C 0 0 -0.3697 -3.7129 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 3.1761 -5.6929 0.0000 N 0 0 3.9858 -5.8608 0.0000 N 0 0 4.2458 -6.6458 0.0000 C 0 0 3.6963 -7.2639 0.0000 C 0 0 2.8802 -7.0940 0.0000 C 0 0 2.3344 -7.7125 0.0000 C 0 0 2.6047 -8.5011 0.0000 C 0 0 3.4132 -8.6644 0.0000 C 0 0 3.6759 -9.4463 0.0000 C 0 0 4.4845 -9.6096 0.0000 C 0 0 5.0302 -8.9909 0.0000 C 0 0 4.7675 -8.2091 0.0000 C 0 0 3.9590 -8.0458 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 16 25 1 0 20 25 1 0 M END > 27008179 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 1.6922 -7.5774 0.0000 Cl 0 0 2.3383 -7.7118 0.0000 C 0 0 2.5967 -8.4952 0.0000 C 0 0 3.4044 -8.6632 0.0000 C 0 0 3.9537 -8.0476 0.0000 C 0 0 3.6954 -7.2642 0.0000 C 0 0 4.2437 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1757 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0667 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 2.8876 -7.0963 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 6 22 2 0 2 22 1 0 M END > 27008181 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 2.1573 -8.9877 0.0000 Cl 0 0 2.5967 -8.4952 0.0000 C 0 0 3.4044 -8.6632 0.0000 C 0 0 3.9537 -8.0476 0.0000 C 0 0 3.6954 -7.2642 0.0000 C 0 0 4.2437 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1757 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0667 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 2.8876 -7.0963 0.0000 C 0 0 2.3383 -7.7118 0.0000 C 0 0 1.6922 -7.5774 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 5 21 1 0 21 22 2 0 2 22 1 0 22 23 1 0 M END > 27008183 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 4.8901 -6.7804 0.0000 C 0 0 4.2437 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1757 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0667 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.6954 -7.2642 0.0000 C 0 0 3.9537 -8.0476 0.0000 C 0 0 3.4044 -8.6632 0.0000 C 0 0 2.5967 -8.4952 0.0000 C 0 0 2.3383 -7.7118 0.0000 C 0 0 2.8876 -7.0963 0.0000 C 0 0 1.5305 -7.5421 0.0000 N 0 3 1.3246 -6.9150 0.0000 O 0 0 1.0902 -8.0337 0.0000 O 0 5 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 16 1 0 11 16 1 0 2 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 23 25 1 0 M CHG 2 23 1 25 -1 M END > 27008185 > 1 $$$$ SciTegic03261213302D 22 24 0 0 1 0 999 V2000 1.6689 -5.2383 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 27012762 > 1 $$$$ SciTegic03261213302D 24 26 0 0 1 0 999 V2000 1.6689 -5.2383 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 7.3150 -7.2784 0.0000 O 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 4.8746 -8.0909 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 8 14 1 0 14 15 1 0 2 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 27012764 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 8.0877 -9.6409 0.0000 C 0 0 7.4418 -9.5047 0.0000 C 0 0 7.1849 -8.7203 0.0000 O 0 0 6.3771 -8.5502 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 6.5590 -7.2744 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 8 25 2 0 4 25 1 0 25 26 1 0 M END > 27013500 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 6.5590 -7.2744 0.0000 O 0 0 6.1192 -7.7665 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 4.5802 -9.4891 0.0000 Br 0 0 4.7620 -8.2133 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 2 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 27013502 > 1 $$$$ SciTegic03261213302D 22 24 0 0 1 0 999 V2000 1.6689 -5.2382 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0519 -6.8146 0.0000 C 0 0 5.3126 -7.5972 0.0000 C 0 0 6.1208 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 N 0 0 6.4077 -6.3631 0.0000 C 0 0 5.5996 -6.1975 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 27016065 > 1 $$$$ SciTegic03261213302D 22 24 0 0 1 0 999 V2000 1.6689 -5.2382 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3549 -4.4198 0.0000 O 0 0 3.1757 -5.6961 0.0000 N 0 0 3.9840 -5.8635 0.0000 N 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0519 -6.8145 0.0000 C 0 0 5.3812 -7.5632 0.0000 O 0 0 6.2010 -7.4710 0.0000 C 0 0 6.6461 -7.9582 0.0000 C 0 0 6.3666 -6.6629 0.0000 C 0 0 5.6492 -6.2556 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 8 13 2 0 2 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 27016067 > 1 $$$$ SciTegic03261213302D 28 31 0 0 1 0 999 V2000 1.6689 -5.2383 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.6492 -6.2556 0.0000 C 0 0 6.3666 -6.6629 0.0000 N 0 0 6.2011 -7.4711 0.0000 N 0 0 5.3812 -7.5633 0.0000 C 0 0 4.9695 -8.2786 0.0000 C 0 0 4.1501 -8.3446 0.0000 C 0 0 3.7966 -9.0900 0.0000 C 0 0 4.2654 -9.7688 0.0000 C 0 0 3.9827 -10.3651 0.0000 F 0 0 5.0878 -9.7022 0.0000 C 0 0 5.4412 -8.9568 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 8 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 13 19 1 0 2 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 M END > 27016069 > 1 $$$$ SciTegic03261213302D 29 31 0 0 1 0 999 V2000 5.9413 -9.0397 0.0000 C 0 0 6.3800 -8.5467 0.0000 O 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 7.4774 -7.3099 0.0000 O 0 0 8.0243 -6.6917 0.0000 C 0 0 8.8334 -6.8558 0.0000 C 0 0 9.2706 -6.3616 0.0000 O 0 0 9.0430 -7.4817 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 5 22 2 0 22 23 1 0 23 24 2 0 3 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 M END > 27016071 > 1 $$$$ SciTegic03261213302D 21 23 0 0 1 0 999 V2000 1.6689 -5.2382 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3549 -4.4198 0.0000 O 0 0 3.1757 -5.6961 0.0000 N 0 0 3.9840 -5.8635 0.0000 N 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0519 -6.8145 0.0000 C 0 0 5.3812 -7.5632 0.0000 O 0 0 6.2010 -7.4710 0.0000 C 0 0 6.3666 -6.6629 0.0000 C 0 0 5.6492 -6.2556 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 8 12 2 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 27016075 > 1 $$$$ SciTegic03261213302D 24 26 0 0 1 0 999 V2000 1.6689 -5.2383 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 3.3551 -4.4199 0.0000 O 0 0 3.1758 -5.6963 0.0000 N 0 0 3.9841 -5.8637 0.0000 N 0 0 4.2439 -6.6472 0.0000 C 0 0 3.8049 -7.1402 0.0000 C 0 0 5.0521 -6.8147 0.0000 C 0 0 5.3128 -7.5974 0.0000 C 0 0 6.1210 -7.7630 0.0000 C 0 0 6.6685 -7.1459 0.0000 C 0 0 7.3151 -7.2785 0.0000 F 0 0 6.4079 -6.3632 0.0000 C 0 0 5.5998 -6.1976 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 9 15 1 0 2 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 27016077 > 1 $$$$ SciTegic03261213302D 25 28 0 0 1 0 999 V2000 1.6650 -5.2290 0.0000 C 0 0 2.1037 -4.7365 0.0000 C 0 0 2.9116 -4.9040 0.0000 C 0 0 3.3503 -4.4116 0.0000 O 0 0 3.1709 -5.6872 0.0000 N 0 0 3.9786 -5.8548 0.0000 N 0 0 4.2379 -6.6380 0.0000 C 0 0 5.0443 -6.8053 0.0000 C 0 0 5.6558 -6.2499 0.0000 C 0 0 6.3585 -6.6525 0.0000 N 0 0 6.1998 -7.4580 0.0000 C 0 0 6.7001 -8.1161 0.0000 C 0 0 6.3653 -8.8815 0.0000 C 0 0 5.5490 -8.9764 0.0000 C 0 0 5.0476 -8.3082 0.0000 C 0 0 5.3835 -7.5529 0.0000 C 0 0 1.8443 -3.9533 0.0000 N 0 0 2.3296 -3.2939 0.0000 N 0 0 1.8492 -2.6420 0.0000 N 0 0 1.0672 -2.8916 0.0000 C 0 0 0.3562 -2.4700 0.0000 C 0 0 -0.3659 -2.8901 0.0000 C 0 0 -0.3667 -3.7120 0.0000 C 0 0 0.3544 -4.1337 0.0000 C 0 0 1.0664 -3.7134 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 16 1 0 11 16 1 0 2 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 27016081 > 1 $$$$ SciTegic03261213302D 23 25 0 0 1 0 999 V2000 1.6689 -5.2383 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 7.3150 -7.2784 0.0000 F 0 0 6.4078 -6.3632 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 8 14 1 0 2 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 27016083 > 1 $$$$ SciTegic03261213302D 23 25 0 0 1 0 999 V2000 1.6689 -5.2383 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 7.3150 -7.2784 0.0000 O 0 0 6.4078 -6.3632 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 8 14 1 0 2 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 27016085 > 1 $$$$ SciTegic03261213302D 25 27 0 0 1 0 999 V2000 1.6689 -5.2383 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 7.4774 -7.3099 0.0000 N 0 0 7.9147 -6.8157 0.0000 C 0 0 7.6870 -7.9358 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 11 14 1 0 14 15 1 0 14 16 1 0 2 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 27016089 > 1 $$$$ SciTegic03261213302D 27 30 0 0 1 0 999 V2000 1.6689 -5.2382 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.6492 -6.2556 0.0000 C 0 0 6.3666 -6.6629 0.0000 N 0 0 6.2011 -7.4711 0.0000 N 0 0 5.3812 -7.5633 0.0000 C 0 0 4.9695 -8.2786 0.0000 C 0 0 4.1501 -8.3446 0.0000 C 0 0 3.7966 -9.0900 0.0000 C 0 0 4.2654 -9.7688 0.0000 C 0 0 5.0877 -9.7022 0.0000 C 0 0 5.4412 -8.9568 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 8 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 2 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 M END > 27016091 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 5.4908 -6.3217 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 6.1199 -7.7654 0.0000 C 0 0 6.3795 -8.5490 0.0000 C 0 0 7.1872 -8.7174 0.0000 C 0 0 7.4451 -9.5010 0.0000 C 0 0 6.8955 -10.1162 0.0000 C 0 0 6.0879 -9.9478 0.0000 C 0 0 5.8300 -9.1641 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 2 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 M END > 27026022 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 3.3549 -4.4198 0.0000 C 0 0 2.9160 -4.9126 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 3.9838 -5.8634 0.0000 N 0 0 4.2436 -6.6470 0.0000 C 0 0 3.8047 -7.1398 0.0000 O 0 0 5.0518 -6.8144 0.0000 C 0 0 5.3114 -7.5978 0.0000 C 0 0 6.1196 -7.7652 0.0000 C 0 0 6.3803 -8.5479 0.0000 C 0 0 7.1885 -8.7135 0.0000 C 0 0 7.7360 -8.0965 0.0000 C 0 0 7.4754 -7.3138 0.0000 C 0 0 6.6673 -7.1481 0.0000 C 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 2 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 27037562 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 5.8370 -4.6408 0.0000 C 0 0 5.6298 -4.0141 0.0000 O 0 0 4.8216 -3.8462 0.0000 C 0 0 4.2737 -4.4629 0.0000 C 0 0 3.4656 -4.2968 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 N 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2915 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0667 -2.8900 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3545 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.2054 -3.5138 0.0000 C 0 0 3.7533 -2.8971 0.0000 C 0 0 4.5615 -3.0632 0.0000 C 0 0 4.9998 -2.5699 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 16 1 0 11 16 1 0 5 17 2 0 17 18 1 0 18 19 2 0 3 19 1 0 19 20 1 0 M END > 27037865 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5177 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -1.2361 -8.9914 0.0000 F 0 0 -2.5222 -9.0728 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.8068 -7.5042 0.0000 F 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 7 13 1 0 13 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 M END > 27113119 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5177 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -2.5212 -9.8982 0.0000 C 0 0 -1.9495 -10.2279 0.0000 O 0 0 -3.0924 -10.2287 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 10 13 1 0 13 14 2 0 13 15 1 0 2 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 1 0 M END > 27113121 > 1 $$$$ SciTegic03261213302D 28 30 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5177 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.0929 -9.0742 0.0000 C 0 0 -1.0930 -9.7341 0.0000 F 0 0 -0.5212 -8.7445 0.0000 F 0 0 -0.5215 -9.4044 0.0000 F 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 11 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 2 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 1 0 M END > 27113123 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 -0.5206 -8.7423 0.0000 C 0 0 -1.0919 -9.0726 0.0000 O 0 0 -1.8073 -8.6608 0.0000 C 0 0 -2.5221 -9.0727 0.0000 C 0 0 -3.2361 -8.6596 0.0000 C 0 0 -3.2355 -7.8346 0.0000 C 0 0 -2.5207 -7.4227 0.0000 C 0 0 -2.5182 -6.5973 0.0000 N 0 0 -1.8025 -6.1862 0.0000 C 0 0 -1.2318 -6.5177 0.0000 O 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.5137 -5.2811 0.0000 C 0 0 -1.0820 -4.1243 0.0000 C 0 0 -1.6527 -3.7929 0.0000 O 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0676 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8470 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -1.8066 -7.8358 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 7 26 2 0 3 26 1 0 M END > 27113125 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 -1.9495 -10.2279 0.0000 C 0 0 -2.5212 -9.8982 0.0000 O 0 0 -2.5222 -9.0728 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -2.5208 -7.4228 0.0000 C 0 0 -2.5184 -6.5974 0.0000 N 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5177 0.0000 O 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.5137 -5.2812 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 18 23 1 0 23 24 1 0 6 25 1 0 25 26 2 0 3 26 1 0 M END > 27113127 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5177 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -1.2361 -8.9914 0.0000 Cl 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 7 13 1 0 2 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 M END > 27113129 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5177 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -2.5227 -9.7328 0.0000 Cl 0 0 -1.8074 -8.6609 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 7 13 1 0 2 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 M END > 27113131 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8025 -6.1863 0.0000 C 0 0 -1.2318 -6.5177 0.0000 O 0 0 -2.5183 -6.5973 0.0000 N 0 0 -2.5207 -7.4227 0.0000 C 0 0 -3.2365 -7.8338 0.0000 C 0 0 -3.2400 -8.6588 0.0000 C 0 0 -3.9562 -9.0682 0.0000 C 0 0 -4.6689 -8.6527 0.0000 C 0 0 -5.2419 -8.9802 0.0000 Cl 0 0 -4.6654 -7.8277 0.0000 C 0 0 -3.9492 -7.4183 0.0000 C 0 0 -1.0820 -4.1243 0.0000 C 0 0 -1.6527 -3.7929 0.0000 O 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0676 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8470 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 8 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 M END > 27113133 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5177 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -2.5227 -9.7328 0.0000 Cl 0 0 -3.2363 -8.6597 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.8068 -7.5042 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 7 13 1 0 13 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 M END > 27113135 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5177 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -1.2361 -8.9914 0.0000 Cl 0 0 -2.5222 -9.0728 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.8068 -7.5042 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 7 13 1 0 13 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 M END > 27113137 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5177 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -2.5227 -9.7328 0.0000 F 0 0 -3.2363 -8.6597 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.8068 -7.5042 0.0000 F 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 7 13 1 0 13 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 M END > 27113139 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -3.8082 -8.9892 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.8068 -7.5042 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 7 13 1 0 13 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 M END > 27113141 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.8068 -7.5042 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.2348 -7.5065 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 7 13 1 0 13 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 M END > 27113143 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 -4.5223 -7.7532 0.0000 C 0 0 -3.9509 -7.4228 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -2.5208 -7.4228 0.0000 C 0 0 -2.5184 -6.5974 0.0000 N 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5177 0.0000 O 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.5137 -5.2812 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 M END > 27113145 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 -1.9495 -10.2279 0.0000 C 0 0 -2.5212 -9.8982 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -2.5208 -7.4228 0.0000 C 0 0 -2.5184 -6.5974 0.0000 N 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5177 0.0000 O 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.5137 -5.2812 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 18 23 1 0 23 24 1 0 6 25 1 0 25 26 2 0 3 26 1 0 M END > 27113147 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5177 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.8068 -7.5042 0.0000 F 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 12 13 1 0 2 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 M END > 27113149 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5177 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -1.2361 -8.9914 0.0000 F 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 7 13 1 0 2 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 M END > 27113151 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5177 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -2.5227 -9.7328 0.0000 F 0 0 -1.8074 -8.6609 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 7 13 1 0 2 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 M END > 27113153 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -0.5105 -5.2808 0.0000 C 0 0 -1.0815 -4.9503 0.0000 N 0 0 -1.7962 -5.3622 0.0000 C 0 0 -1.7974 -6.1872 0.0000 C 0 0 -1.2266 -6.5177 0.0000 O 0 0 -2.5110 -6.5984 0.0000 N 0 0 -3.2655 -6.2622 0.0000 C 0 0 -3.8070 -6.8644 0.0000 C 0 0 -3.4043 -7.5799 0.0000 C 0 0 -3.6735 -8.3615 0.0000 C 0 0 -3.1161 -8.9837 0.0000 C 0 0 -2.3110 -8.8184 0.0000 C 0 0 -2.0439 -8.0269 0.0000 C 0 0 -2.5993 -7.4146 0.0000 C 0 0 -1.0803 -4.1253 0.0000 C 0 0 -1.6511 -3.7948 0.0000 O 0 0 -0.3654 -3.7134 0.0000 C 0 0 -0.3677 -2.8910 0.0000 C 0 0 0.3529 -2.4683 0.0000 C 0 0 1.0655 -2.8876 0.0000 C 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3568 -4.1319 0.0000 C 0 0 1.8497 -3.9580 0.0000 N 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8466 -2.6351 0.0000 N 0 0 2.0522 -2.0084 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 M END > 27113155 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 -5.9560 -8.7275 0.0000 C 0 0 -5.3864 -9.0607 0.0000 O 0 0 -4.6689 -8.6527 0.0000 C 0 0 -3.9562 -9.0682 0.0000 C 0 0 -3.2400 -8.6588 0.0000 C 0 0 -3.2365 -7.8338 0.0000 C 0 0 -2.5207 -7.4227 0.0000 C 0 0 -2.5183 -6.5973 0.0000 N 0 0 -1.8025 -6.1863 0.0000 C 0 0 -1.2318 -6.5177 0.0000 O 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.5137 -5.2812 0.0000 C 0 0 -1.0820 -4.1243 0.0000 C 0 0 -1.6527 -3.7929 0.0000 O 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0676 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8470 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -3.9492 -7.4183 0.0000 C 0 0 -4.6654 -7.8277 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 6 26 1 0 26 27 2 0 3 27 1 0 M END > 27113157 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -3.2366 -7.8339 0.0000 C 0 0 -3.2402 -8.6589 0.0000 C 0 0 -3.9564 -9.0683 0.0000 C 0 0 -4.6691 -8.6528 0.0000 C 0 0 -5.2421 -8.9803 0.0000 C 0 0 -4.6655 -7.8278 0.0000 C 0 0 -3.9493 -7.4184 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 8 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 M END > 27113159 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -0.5104 -5.2806 0.0000 C 0 0 -1.0813 -4.9501 0.0000 N 0 0 -1.7961 -5.3620 0.0000 C 0 0 -1.7973 -6.1870 0.0000 C 0 0 -1.2265 -6.5175 0.0000 O 0 0 -2.5122 -6.5989 0.0000 N 0 0 -2.5134 -7.4238 0.0000 C 0 0 -3.2281 -7.8358 0.0000 C 0 0 -3.2249 -8.6576 0.0000 C 0 0 -3.9449 -9.0812 0.0000 C 0 0 -4.6580 -8.6631 0.0000 C 0 0 -5.4387 -8.9166 0.0000 O 0 0 -5.9224 -8.2471 0.0000 C 0 0 -5.4438 -7.5938 0.0000 O 0 0 -4.6612 -7.8413 0.0000 C 0 0 -3.9513 -7.4177 0.0000 C 0 0 -1.0801 -4.1252 0.0000 C 0 0 -1.6509 -3.7947 0.0000 O 0 0 -0.3653 -3.7134 0.0000 C 0 0 -0.3677 -2.8910 0.0000 C 0 0 0.3529 -2.4684 0.0000 C 0 0 1.0654 -2.8875 0.0000 C 0 0 1.0674 -3.7093 0.0000 C 0 0 0.3568 -4.1320 0.0000 C 0 0 1.8497 -3.9580 0.0000 N 0 0 2.3291 -3.3054 0.0000 N 0 0 1.8465 -2.6352 0.0000 N 0 0 2.0522 -2.0085 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 11 15 1 0 15 16 2 0 8 16 1 0 2 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 1 0 M END > 27113161 > 1 $$$$ SciTegic03261213302D 28 30 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5177 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -2.5229 -9.8982 0.0000 S 0 0 -3.0945 -10.2281 0.0000 O 0 0 -1.9515 -10.2285 0.0000 O 0 0 -2.5232 -10.5582 0.0000 N 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 10 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 2 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 1 0 M END > 27113163 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5177 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -2.5227 -9.7328 0.0000 Br 0 0 -3.2363 -8.6597 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.8068 -7.5042 0.0000 F 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 7 13 1 0 13 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 M END > 27113165 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5177 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.8068 -7.5042 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 12 13 1 0 2 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 M END > 27113167 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5177 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -2.5227 -9.7328 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -1.2361 -8.9914 0.0000 Cl 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 7 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 M END > 27113169 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -1.2361 -8.9914 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.8068 -7.5042 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 7 13 1 0 13 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 M END > 27113171 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -2.5227 -9.7328 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.8068 -7.5042 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 7 13 1 0 13 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 M END > 27113173 > 1 $$$$ SciTegic03261213302D 28 30 0 0 0 0 999 V2000 -0.5206 -8.7423 0.0000 C 0 0 -1.0919 -9.0726 0.0000 O 0 0 -1.8073 -8.6608 0.0000 C 0 0 -2.5221 -9.0727 0.0000 C 0 0 -3.2361 -8.6596 0.0000 C 0 0 -3.2355 -7.8346 0.0000 C 0 0 -3.9508 -7.4228 0.0000 O 0 0 -4.5222 -7.7531 0.0000 C 0 0 -2.5207 -7.4227 0.0000 C 0 0 -2.5182 -6.5973 0.0000 N 0 0 -1.8025 -6.1862 0.0000 C 0 0 -1.2318 -6.5177 0.0000 O 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.5137 -5.2811 0.0000 C 0 0 -1.0820 -4.1243 0.0000 C 0 0 -1.6527 -3.7929 0.0000 O 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0676 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8470 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -1.8066 -7.8358 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 1 0 9 28 2 0 3 28 1 0 M END > 27113175 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5177 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -2.5227 -9.7328 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.8068 -7.5042 0.0000 Br 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 7 13 1 0 13 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 M END > 27113179 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -2.5227 -9.7328 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -1.2361 -8.9914 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 7 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 M END > 27113181 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.8068 -7.5042 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -2.5227 -9.7328 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.2348 -7.5065 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 7 14 1 0 14 15 1 0 2 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 1 0 M END > 27113183 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -3.8082 -8.9892 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -1.2361 -8.9914 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 7 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 M END > 27113185 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5177 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.0920 -9.0727 0.0000 C 0 0 -0.5207 -8.7424 0.0000 O 0 0 -1.0914 -9.7327 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 2 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 1 0 M END > 27113187 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 -0.5137 -5.2811 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8001 -5.3608 0.0000 C 0 0 -1.8025 -6.1862 0.0000 C 0 0 -1.2318 -6.5176 0.0000 O 0 0 -2.5183 -6.5973 0.0000 N 0 0 -2.5206 -7.4227 0.0000 C 0 0 -3.2354 -7.8345 0.0000 C 0 0 -3.2362 -8.6595 0.0000 C 0 0 -2.5220 -9.0726 0.0000 C 0 0 -1.8073 -8.6607 0.0000 C 0 0 -1.8066 -7.8358 0.0000 C 0 0 -2.5227 -9.8980 0.0000 C 0 0 -2.5233 -10.5580 0.0000 N 0 0 -1.0820 -4.1243 0.0000 C 0 0 -1.6527 -3.7929 0.0000 O 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3683 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8470 -2.6348 0.0000 N 0 0 2.0527 -2.0078 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 10 13 1 0 13 14 3 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 M END > 27113189 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5177 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -2.5227 -9.7328 0.0000 Br 0 0 -1.8074 -8.6609 0.0000 C 0 0 -1.2361 -8.9914 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 7 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 M END > 27113191 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 -2.5317 -9.7360 0.0000 C 0 0 -2.5278 -9.0761 0.0000 O 0 0 -3.2400 -8.6588 0.0000 C 0 0 -3.9562 -9.0682 0.0000 C 0 0 -4.6689 -8.6527 0.0000 C 0 0 -4.6654 -7.8277 0.0000 C 0 0 -3.9492 -7.4183 0.0000 C 0 0 -3.2365 -7.8338 0.0000 C 0 0 -2.5207 -7.4227 0.0000 C 0 0 -2.5183 -6.5973 0.0000 N 0 0 -1.8025 -6.1863 0.0000 C 0 0 -1.2318 -6.5177 0.0000 O 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.5137 -5.2812 0.0000 C 0 0 -1.0820 -4.1243 0.0000 C 0 0 -1.6527 -3.7929 0.0000 O 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0676 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8470 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 1 0 M END > 27113193 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -0.5105 -5.2807 0.0000 C 0 0 -1.0814 -4.9503 0.0000 N 0 0 -1.7962 -5.3622 0.0000 C 0 0 -1.7974 -6.1872 0.0000 C 0 0 -1.2266 -6.5177 0.0000 O 0 0 -2.5123 -6.5991 0.0000 N 0 0 -2.5136 -7.4241 0.0000 C 0 0 -3.2278 -7.8306 0.0000 C 0 0 -3.2367 -8.6659 0.0000 C 0 0 -2.5190 -9.0761 0.0000 C 0 0 -2.3501 -9.8795 0.0000 O 0 0 -1.5286 -9.9654 0.0000 C 0 0 -1.2003 -9.2251 0.0000 O 0 0 -1.8048 -8.6696 0.0000 C 0 0 -1.7909 -7.8431 0.0000 C 0 0 -1.0802 -4.1254 0.0000 C 0 0 -1.6511 -3.7949 0.0000 O 0 0 -0.3654 -3.7134 0.0000 C 0 0 -0.3678 -2.8909 0.0000 C 0 0 0.3529 -2.4683 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.0675 -3.7094 0.0000 C 0 0 0.3568 -4.1320 0.0000 C 0 0 1.8497 -3.9580 0.0000 N 0 0 2.3293 -3.3055 0.0000 N 0 0 1.8465 -2.6351 0.0000 N 0 0 2.0522 -2.0083 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 10 14 1 0 14 15 2 0 7 15 1 0 2 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 1 0 M END > 27113195 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8025 -6.1863 0.0000 C 0 0 -1.2318 -6.5177 0.0000 O 0 0 -2.5183 -6.5973 0.0000 N 0 0 -2.5207 -7.4227 0.0000 C 0 0 -3.2365 -7.8338 0.0000 C 0 0 -3.2400 -8.6588 0.0000 C 0 0 -3.9562 -9.0682 0.0000 C 0 0 -4.6689 -8.6527 0.0000 C 0 0 -5.2419 -8.9802 0.0000 F 0 0 -4.6654 -7.8277 0.0000 C 0 0 -3.9492 -7.4183 0.0000 C 0 0 -1.0820 -4.1243 0.0000 C 0 0 -1.6527 -3.7929 0.0000 O 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0676 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8470 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 8 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 M END > 27113197 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 -0.5137 -5.2811 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8001 -5.3608 0.0000 C 0 0 -1.8025 -6.1862 0.0000 C 0 0 -1.2318 -6.5176 0.0000 O 0 0 -2.5183 -6.5973 0.0000 N 0 0 -2.5206 -7.4227 0.0000 C 0 0 -3.2354 -7.8345 0.0000 C 0 0 -3.2362 -8.6595 0.0000 C 0 0 -2.5220 -9.0726 0.0000 C 0 0 -1.8073 -8.6607 0.0000 C 0 0 -1.8066 -7.8358 0.0000 C 0 0 -1.0928 -9.0740 0.0000 C 0 0 -0.5215 -9.4045 0.0000 N 0 0 -1.0820 -4.1243 0.0000 C 0 0 -1.6527 -3.7929 0.0000 O 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3683 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8470 -2.6348 0.0000 N 0 0 2.0527 -2.0078 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 11 13 1 0 13 14 3 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 M END > 27113199 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 -1.9495 -10.2279 0.0000 C 0 0 -2.5212 -9.8982 0.0000 C 0 0 -3.0924 -10.2287 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -2.5208 -7.4228 0.0000 C 0 0 -2.5184 -6.5974 0.0000 N 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5177 0.0000 O 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.5137 -5.2812 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 7 26 1 0 26 27 2 0 4 27 1 0 M END > 27113201 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 -0.5206 -8.7423 0.0000 C 0 0 -1.0919 -9.0726 0.0000 C 0 0 -1.8073 -8.6608 0.0000 C 0 0 -2.5221 -9.0727 0.0000 C 0 0 -3.2361 -8.6596 0.0000 C 0 0 -3.2355 -7.8346 0.0000 C 0 0 -2.5207 -7.4227 0.0000 C 0 0 -2.5182 -6.5973 0.0000 N 0 0 -1.8025 -6.1862 0.0000 C 0 0 -1.2318 -6.5177 0.0000 O 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.5137 -5.2811 0.0000 C 0 0 -1.0820 -4.1243 0.0000 C 0 0 -1.6527 -3.7929 0.0000 O 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0676 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8470 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -1.8066 -7.8358 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 7 26 2 0 3 26 1 0 M END > 27113203 > 1 $$$$ SciTegic03261213302D 28 31 0 0 1 0 999 V2000 -0.5140 -5.2855 0.0000 C 0 0 -1.0863 -4.9542 0.0000 N 0 0 -1.8028 -5.3671 0.0000 C 0 0 -1.8041 -6.1941 0.0000 C 0 0 -1.2317 -6.5254 0.0000 O 0 0 -2.5206 -6.6070 0.0000 N 0 0 -2.5219 -7.4339 0.0000 C 0 0 -1.7997 -7.8504 0.0000 C 0 0 -1.8041 -8.6754 0.0000 C 0 0 -2.5307 -9.0841 0.0000 C 0 0 -3.2429 -8.6677 0.0000 C 0 0 -3.9595 -9.0764 0.0000 C 0 0 -4.6717 -8.6600 0.0000 C 0 0 -4.6672 -7.8350 0.0000 C 0 0 -3.9506 -7.4262 0.0000 C 0 0 -3.2385 -7.8427 0.0000 C 0 0 -1.0850 -4.1272 0.0000 C 0 0 -1.6572 -3.7960 0.0000 O 0 0 -0.3684 -3.7144 0.0000 C 0 0 -0.3708 -2.8900 0.0000 C 0 0 0.3516 -2.4663 0.0000 C 0 0 1.0658 -2.8865 0.0000 C 0 0 1.0678 -3.7103 0.0000 C 0 0 0.3555 -4.1340 0.0000 C 0 0 1.8520 -3.9597 0.0000 N 0 0 2.3327 -3.3054 0.0000 N 0 0 1.8489 -2.6335 0.0000 N 0 0 2.0551 -2.0052 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 7 16 1 0 11 16 1 0 2 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 1 0 M END > 27113205 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -0.5140 -5.2855 0.0000 C 0 0 -1.0863 -4.9543 0.0000 N 0 0 -1.8027 -5.3671 0.0000 C 0 0 -1.8040 -6.1941 0.0000 C 0 0 -1.2318 -6.5254 0.0000 O 0 0 -2.5206 -6.6070 0.0000 N 0 0 -2.5219 -7.4339 0.0000 C 0 0 -3.2361 -7.8469 0.0000 C 0 0 -3.2306 -8.6806 0.0000 C 0 0 -2.5158 -9.0925 0.0000 C 0 0 -2.5154 -9.9175 0.0000 O 0 0 -1.8006 -10.3294 0.0000 C 0 0 -1.0864 -9.9164 0.0000 C 0 0 -1.0869 -9.0914 0.0000 O 0 0 -1.8017 -8.6795 0.0000 C 0 0 -1.8021 -7.8545 0.0000 C 0 0 -1.0850 -4.1273 0.0000 C 0 0 -1.6572 -3.7959 0.0000 O 0 0 -0.3684 -3.7144 0.0000 C 0 0 -0.3708 -2.8899 0.0000 C 0 0 0.3516 -2.4663 0.0000 C 0 0 1.0658 -2.8866 0.0000 C 0 0 1.0677 -3.7103 0.0000 C 0 0 0.3555 -4.1340 0.0000 C 0 0 1.8520 -3.9596 0.0000 N 0 0 2.3327 -3.3055 0.0000 N 0 0 1.8488 -2.6335 0.0000 N 0 0 2.0550 -2.0053 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 15 16 2 0 7 16 1 0 2 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 1 0 M END > 27113207 > 1 $$$$ SciTegic03261213302D 28 30 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5177 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -2.5229 -9.8982 0.0000 C 0 0 -3.0945 -10.2281 0.0000 F 0 0 -1.9515 -10.2285 0.0000 F 0 0 -2.5232 -10.5582 0.0000 F 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 10 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 2 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 1 0 M END > 27113209 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5177 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -2.5227 -9.7328 0.0000 F 0 0 -3.2363 -8.6597 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.8068 -7.5042 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 7 13 1 0 13 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 M END > 27113211 > 1 $$$$ SciTegic03261213302D 28 30 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5177 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -2.5212 -9.8982 0.0000 N 0 0 -1.8061 -10.3105 0.0000 C 0 0 -1.8054 -10.9705 0.0000 O 0 0 -1.2348 -9.9801 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 10 15 1 0 15 16 2 0 7 16 1 0 2 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 1 0 M END > 27113213 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5177 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -2.5227 -9.7328 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 7 13 1 0 2 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 M END > 27113215 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5177 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.8068 -7.5042 0.0000 Cl 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 12 13 1 0 2 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 M END > 27113217 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -0.5140 -5.2855 0.0000 C 0 0 -1.0863 -4.9542 0.0000 N 0 0 -1.8028 -5.3671 0.0000 C 0 0 -1.8041 -6.1941 0.0000 C 0 0 -1.2317 -6.5254 0.0000 O 0 0 -2.5206 -6.6070 0.0000 N 0 0 -2.5219 -7.4339 0.0000 C 0 0 -1.7997 -7.8504 0.0000 C 0 0 -1.8041 -8.6754 0.0000 C 0 0 -2.5307 -9.0841 0.0000 C 0 0 -3.2429 -8.6677 0.0000 C 0 0 -3.9595 -9.0764 0.0000 C 0 0 -4.6717 -8.6600 0.0000 C 0 0 -4.6672 -7.8350 0.0000 C 0 0 -3.9506 -7.4262 0.0000 C 0 0 -3.2385 -7.8427 0.0000 C 0 0 -1.0850 -4.1272 0.0000 C 0 0 -1.6572 -3.7960 0.0000 O 0 0 -0.3684 -3.7144 0.0000 C 0 0 -0.3708 -2.8900 0.0000 C 0 0 0.3516 -2.4663 0.0000 C 0 0 1.0658 -2.8865 0.0000 C 0 0 1.0678 -3.7103 0.0000 C 0 0 0.3555 -4.1340 0.0000 C 0 0 1.8520 -3.9597 0.0000 N 0 0 2.3327 -3.3054 0.0000 N 0 0 1.8489 -2.6335 0.0000 N 0 0 2.0551 -2.0052 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 7 16 1 0 11 16 1 0 2 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 1 0 M END > 27113219 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5177 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -1.2361 -8.9914 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 7 13 1 0 2 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 M END > 27113221 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 -4.5223 -7.7532 0.0000 C 0 0 -3.9509 -7.4228 0.0000 O 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -2.5208 -7.4228 0.0000 C 0 0 -2.5184 -6.5974 0.0000 N 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5177 0.0000 O 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.5137 -5.2812 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 M END > 27113223 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5177 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -1.2361 -8.9914 0.0000 Br 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 7 13 1 0 2 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 M END > 27113225 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4832 0.0000 C 0 0 -1.0911 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2270 -2.9134 0.0000 C 0 0 -3.2216 -3.5734 0.0000 O 0 0 -3.9454 -2.5068 0.0000 N 0 0 -4.6569 -2.9253 0.0000 C 0 0 -4.6487 -3.7503 0.0000 C 0 0 -5.3590 -4.1698 0.0000 C 0 0 -5.3523 -4.8298 0.0000 F 0 0 -6.0775 -3.7645 0.0000 C 0 0 -6.0857 -2.9396 0.0000 C 0 0 -5.3755 -2.5200 0.0000 C 0 0 -5.3822 -1.8601 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 20 26 1 0 26 27 1 0 M END > 27113229 > 1 $$$$ SciTegic03261213302D 28 30 0 0 0 0 999 V2000 2.7540 -4.8790 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0855 -2.4832 0.0000 C 0 0 -1.0909 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -1.7915 -3.5615 0.0000 C 0 0 -2.5154 -2.4949 0.0000 C 0 0 -3.2269 -2.9134 0.0000 C 0 0 -3.2214 -3.5734 0.0000 O 0 0 -3.9453 -2.5068 0.0000 N 0 0 -4.6568 -2.9253 0.0000 C 0 0 -5.3754 -2.5200 0.0000 C 0 0 -6.0856 -2.9396 0.0000 C 0 0 -6.0774 -3.7645 0.0000 C 0 0 -5.3588 -4.1698 0.0000 C 0 0 -4.6485 -3.7503 0.0000 C 0 0 -6.7872 -4.1858 0.0000 C 0 0 -6.7796 -4.8458 0.0000 O 0 0 -7.3625 -3.8625 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 23 26 1 0 26 27 2 0 26 28 1 0 M END > 27113231 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 2.7540 -4.8790 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0855 -2.4832 0.0000 C 0 0 -1.0909 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -1.7915 -3.5615 0.0000 C 0 0 -2.5154 -2.4949 0.0000 C 0 0 -3.2269 -2.9134 0.0000 C 0 0 -3.2214 -3.5734 0.0000 O 0 0 -3.9453 -2.5068 0.0000 N 0 0 -4.6568 -2.9253 0.0000 C 0 0 -5.3754 -2.5200 0.0000 C 0 0 -6.0856 -2.9396 0.0000 C 0 0 -6.0774 -3.7645 0.0000 C 0 0 -5.3588 -4.1698 0.0000 C 0 0 -5.3522 -4.8298 0.0000 Cl 0 0 -4.6485 -3.7503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 20 26 1 0 M END > 27113233 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 2.7540 -4.8790 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0855 -2.4832 0.0000 C 0 0 -1.0909 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -1.7915 -3.5615 0.0000 C 0 0 -2.5154 -2.4949 0.0000 C 0 0 -3.2269 -2.9134 0.0000 C 0 0 -3.2214 -3.5734 0.0000 O 0 0 -3.9453 -2.5068 0.0000 N 0 0 -4.6568 -2.9253 0.0000 C 0 0 -5.3754 -2.5200 0.0000 C 0 0 -6.0856 -2.9396 0.0000 C 0 0 -6.0774 -3.7645 0.0000 C 0 0 -6.6455 -4.1002 0.0000 Cl 0 0 -5.3588 -4.1698 0.0000 C 0 0 -4.6485 -3.7503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 M END > 27113235 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8232 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2270 -2.9134 0.0000 C 0 0 -3.2216 -3.5734 0.0000 O 0 0 -3.9454 -2.5068 0.0000 N 0 0 -4.6569 -2.9253 0.0000 C 0 0 -5.3753 -2.5187 0.0000 C 0 0 -6.0870 -2.9358 0.0000 C 0 0 -6.8042 -2.5281 0.0000 C 0 0 -6.8097 -1.7032 0.0000 C 0 0 -7.3835 -1.3768 0.0000 Cl 0 0 -6.0979 -1.2859 0.0000 C 0 0 -5.3808 -1.6937 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 21 27 1 0 M END > 27113237 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2271 -2.9134 0.0000 C 0 0 -3.2217 -3.5734 0.0000 O 0 0 -3.9455 -2.5068 0.0000 N 0 0 -4.6570 -2.9253 0.0000 C 0 0 -4.6488 -3.7503 0.0000 C 0 0 -5.3591 -4.1698 0.0000 C 0 0 -6.0777 -3.7645 0.0000 C 0 0 -6.6459 -4.1002 0.0000 Cl 0 0 -6.0859 -2.9396 0.0000 C 0 0 -5.3756 -2.5200 0.0000 C 0 0 -5.3823 -1.8600 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 26 27 1 0 M END > 27113239 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2270 -2.9134 0.0000 C 0 0 -3.2216 -3.5734 0.0000 O 0 0 -3.9455 -2.5068 0.0000 N 0 0 -4.6572 -2.9240 0.0000 C 0 0 -5.3744 -2.5162 0.0000 C 0 0 -5.3798 -1.6912 0.0000 N 0 0 -4.6681 -1.2741 0.0000 C 0 0 -3.9509 -1.6818 0.0000 C 0 0 -6.0973 -1.2832 0.0000 C 0 0 -6.8098 -1.6993 0.0000 C 0 0 -7.5263 -1.2904 0.0000 C 0 0 -7.5304 -0.4654 0.0000 C 0 0 -8.1037 -0.1382 0.0000 Cl 0 0 -6.8181 -0.0493 0.0000 C 0 0 -6.1015 -0.4582 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 19 24 1 0 22 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 25 31 1 0 M END > 27113241 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4832 0.0000 C 0 0 -1.0911 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2270 -2.9134 0.0000 C 0 0 -3.2216 -3.5734 0.0000 O 0 0 -3.9454 -2.5068 0.0000 N 0 0 -4.6569 -2.9253 0.0000 C 0 0 -4.6487 -3.7503 0.0000 C 0 0 -5.3590 -4.1698 0.0000 C 0 0 -6.0775 -3.7645 0.0000 C 0 0 -6.6458 -4.1002 0.0000 F 0 0 -6.0857 -2.9396 0.0000 C 0 0 -5.3755 -2.5200 0.0000 C 0 0 -5.3822 -1.8601 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 26 27 1 0 M END > 27113243 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 -1.9495 -10.2279 0.0000 C 0 0 -2.5212 -9.8982 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -2.5208 -7.4228 0.0000 C 0 0 -2.5184 -6.5974 0.0000 N 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5177 0.0000 O 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.5137 -5.2812 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1045 -1.8520 0.0000 C 0 0 2.7505 -1.7167 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 18 23 1 0 23 24 1 0 24 25 1 0 6 26 1 0 26 27 2 0 3 27 1 0 M END > 27113245 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 2.7540 -4.8790 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0855 -2.4832 0.0000 C 0 0 -1.0909 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -1.7915 -3.5615 0.0000 C 0 0 -2.5154 -2.4949 0.0000 C 0 0 -3.2269 -2.9134 0.0000 C 0 0 -3.2214 -3.5734 0.0000 O 0 0 -3.9453 -2.5068 0.0000 N 0 0 -4.6568 -2.9253 0.0000 C 0 0 -4.6485 -3.7503 0.0000 C 0 0 -5.3588 -4.1698 0.0000 C 0 0 -6.0774 -3.7645 0.0000 C 0 0 -6.0856 -2.9396 0.0000 C 0 0 -5.3754 -2.5200 0.0000 C 0 0 -5.3819 -1.8601 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 25 26 1 0 M END > 27113247 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 2.7540 -4.8790 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0855 -2.4832 0.0000 C 0 0 -1.0909 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -1.7915 -3.5615 0.0000 C 0 0 -2.5154 -2.4949 0.0000 C 0 0 -3.2269 -2.9134 0.0000 C 0 0 -3.2214 -3.5734 0.0000 O 0 0 -3.9453 -2.5068 0.0000 N 0 0 -4.6568 -2.9253 0.0000 C 0 0 -5.3754 -2.5200 0.0000 C 0 0 -6.0856 -2.9396 0.0000 C 0 0 -6.0774 -3.7645 0.0000 C 0 0 -6.6455 -4.1002 0.0000 F 0 0 -5.3588 -4.1698 0.0000 C 0 0 -4.6485 -3.7503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 M END > 27113249 > 1 $$$$ SciTegic03261213302D 29 31 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4832 0.0000 C 0 0 -1.0911 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2270 -2.9134 0.0000 C 0 0 -3.2216 -3.5734 0.0000 O 0 0 -3.9454 -2.5068 0.0000 N 0 0 -4.6569 -2.9253 0.0000 C 0 0 -5.3755 -2.5200 0.0000 C 0 0 -6.0857 -2.9396 0.0000 C 0 0 -6.0775 -3.7645 0.0000 C 0 0 -5.3590 -4.1698 0.0000 C 0 0 -4.6487 -3.7503 0.0000 C 0 0 -6.7882 -4.1844 0.0000 S 0 0 -7.3632 -3.8605 0.0000 O 0 0 -6.7813 -4.8444 0.0000 O 0 0 -7.3563 -4.5204 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 23 26 1 0 26 27 2 0 26 28 2 0 26 29 1 0 M END > 27113251 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4832 0.0000 C 0 0 -1.0911 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2270 -2.9134 0.0000 C 0 0 -3.2216 -3.5734 0.0000 O 0 0 -3.9454 -2.5068 0.0000 N 0 0 -4.6569 -2.9253 0.0000 C 0 0 -4.6487 -3.7503 0.0000 C 0 0 -5.3590 -4.1698 0.0000 C 0 0 -6.0775 -3.7645 0.0000 C 0 0 -6.6458 -4.1002 0.0000 Br 0 0 -6.0857 -2.9396 0.0000 C 0 0 -5.3755 -2.5200 0.0000 C 0 0 -5.3822 -1.8601 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 26 27 1 0 M END > 27113253 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2271 -2.9134 0.0000 C 0 0 -3.2217 -3.5734 0.0000 O 0 0 -3.9455 -2.5068 0.0000 N 0 0 -4.6570 -2.9253 0.0000 C 0 0 -4.6488 -3.7503 0.0000 C 0 0 -5.3591 -4.1698 0.0000 C 0 0 -6.0777 -3.7645 0.0000 C 0 0 -6.0859 -2.9396 0.0000 C 0 0 -5.3756 -2.5200 0.0000 C 0 0 -5.3823 -1.8600 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 25 26 1 0 M END > 27113255 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2271 -2.9134 0.0000 C 0 0 -3.2217 -3.5734 0.0000 O 0 0 -3.9455 -2.5068 0.0000 N 0 0 -4.6570 -2.9253 0.0000 C 0 0 -4.6488 -3.7503 0.0000 C 0 0 -5.3591 -4.1698 0.0000 C 0 0 -6.0777 -3.7645 0.0000 C 0 0 -6.0859 -2.9396 0.0000 C 0 0 -6.6607 -2.6153 0.0000 Cl 0 0 -5.3756 -2.5200 0.0000 C 0 0 -5.3823 -1.8600 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 20 26 1 0 26 27 1 0 M END > 27113257 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2271 -2.9134 0.0000 C 0 0 -3.2217 -3.5734 0.0000 O 0 0 -3.9455 -2.5068 0.0000 N 0 0 -4.6570 -2.9253 0.0000 C 0 0 -5.3756 -2.5200 0.0000 C 0 0 -6.0859 -2.9396 0.0000 C 0 0 -6.0777 -3.7645 0.0000 C 0 0 -6.6459 -4.1002 0.0000 C 0 0 -5.3591 -4.1698 0.0000 C 0 0 -5.3524 -4.8298 0.0000 Cl 0 0 -4.6488 -3.7503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 2 0 20 27 1 0 M END > 27113259 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2271 -2.9134 0.0000 C 0 0 -3.2217 -3.5734 0.0000 O 0 0 -3.9455 -2.5068 0.0000 N 0 0 -4.6570 -2.9253 0.0000 C 0 0 -4.6488 -3.7503 0.0000 C 0 0 -5.3591 -4.1698 0.0000 C 0 0 -5.3524 -4.8298 0.0000 C 0 0 -6.0777 -3.7645 0.0000 C 0 0 -6.0859 -2.9396 0.0000 C 0 0 -5.3756 -2.5200 0.0000 C 0 0 -5.3823 -1.8600 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 20 26 1 0 26 27 1 0 M END > 27113261 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2271 -2.9134 0.0000 C 0 0 -3.2217 -3.5734 0.0000 O 0 0 -3.9455 -2.5068 0.0000 N 0 0 -4.6570 -2.9253 0.0000 C 0 0 -4.6488 -3.7503 0.0000 C 0 0 -5.3591 -4.1698 0.0000 C 0 0 -6.0777 -3.7645 0.0000 C 0 0 -6.6459 -4.1002 0.0000 C 0 0 -6.0859 -2.9396 0.0000 C 0 0 -5.3756 -2.5200 0.0000 C 0 0 -5.3823 -1.8600 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 26 27 1 0 M END > 27113263 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2271 -2.9134 0.0000 C 0 0 -3.2217 -3.5734 0.0000 O 0 0 -3.9455 -2.5068 0.0000 N 0 0 -4.6570 -2.9253 0.0000 C 0 0 -4.6488 -3.7503 0.0000 C 0 0 -5.3591 -4.1698 0.0000 C 0 0 -6.0777 -3.7645 0.0000 C 0 0 -6.6459 -4.1002 0.0000 C 0 0 -6.0859 -2.9396 0.0000 C 0 0 -5.3756 -2.5200 0.0000 C 0 0 -5.3823 -1.8600 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 26 27 1 0 M END > 27113265 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2271 -2.9134 0.0000 C 0 0 -3.2217 -3.5734 0.0000 O 0 0 -3.9455 -2.5068 0.0000 N 0 0 -4.6570 -2.9253 0.0000 C 0 0 -4.6488 -3.7503 0.0000 C 0 0 -5.3591 -4.1698 0.0000 C 0 0 -6.0777 -3.7645 0.0000 C 0 0 -6.6459 -4.1002 0.0000 C 0 0 -6.0859 -2.9396 0.0000 C 0 0 -5.3756 -2.5200 0.0000 C 0 0 -5.3823 -1.8600 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 26 27 1 0 M END > 27113267 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2271 -2.9134 0.0000 C 0 0 -3.2217 -3.5734 0.0000 O 0 0 -3.9455 -2.5068 0.0000 N 0 0 -4.6570 -2.9253 0.0000 C 0 0 -5.3756 -2.5200 0.0000 C 0 0 -6.0859 -2.9396 0.0000 C 0 0 -6.0777 -3.7645 0.0000 C 0 0 -6.6459 -4.1002 0.0000 C 0 0 -5.3591 -4.1698 0.0000 C 0 0 -5.3524 -4.8298 0.0000 C 0 0 -4.6488 -3.7503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 2 0 20 27 1 0 M END > 27113269 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2271 -2.9134 0.0000 C 0 0 -3.2217 -3.5734 0.0000 O 0 0 -3.9455 -2.5068 0.0000 N 0 0 -4.6570 -2.9253 0.0000 C 0 0 -5.3756 -2.5200 0.0000 C 0 0 -6.0859 -2.9396 0.0000 C 0 0 -6.6607 -2.6153 0.0000 C 0 0 -6.0777 -3.7645 0.0000 C 0 0 -5.3591 -4.1698 0.0000 C 0 0 -5.3524 -4.8298 0.0000 C 0 0 -4.6488 -3.7503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 20 27 1 0 M END > 27113271 > 1 $$$$ SciTegic03261213302D 28 30 0 0 0 0 999 V2000 2.7540 -4.8790 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0855 -2.4832 0.0000 C 0 0 -1.0909 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -1.7915 -3.5615 0.0000 C 0 0 -2.5154 -2.4949 0.0000 C 0 0 -3.2269 -2.9134 0.0000 C 0 0 -3.2214 -3.5734 0.0000 O 0 0 -3.9453 -2.5068 0.0000 N 0 0 -4.6568 -2.9253 0.0000 C 0 0 -5.3754 -2.5200 0.0000 C 0 0 -6.0856 -2.9396 0.0000 C 0 0 -6.0774 -3.7645 0.0000 C 0 0 -5.3588 -4.1698 0.0000 C 0 0 -4.6485 -3.7503 0.0000 C 0 0 -5.3488 -4.9952 0.0000 C 0 0 -4.7735 -5.3186 0.0000 O 0 0 -5.9164 -5.3319 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 24 26 1 0 26 27 2 0 26 28 1 0 M END > 27113273 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2271 -2.9134 0.0000 C 0 0 -3.2217 -3.5734 0.0000 O 0 0 -3.9455 -2.5068 0.0000 N 0 0 -4.6570 -2.9253 0.0000 C 0 0 -5.3756 -2.5200 0.0000 C 0 0 -6.0859 -2.9396 0.0000 C 0 0 -6.0777 -3.7645 0.0000 C 0 0 -6.6459 -4.1002 0.0000 Br 0 0 -5.3591 -4.1698 0.0000 C 0 0 -5.3524 -4.8298 0.0000 C 0 0 -4.6488 -3.7503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 2 0 20 27 1 0 M END > 27113275 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8232 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2270 -2.9134 0.0000 C 0 0 -3.2216 -3.5734 0.0000 O 0 0 -3.9454 -2.5068 0.0000 N 0 0 -4.6569 -2.9253 0.0000 C 0 0 -5.3753 -2.5187 0.0000 C 0 0 -6.0870 -2.9358 0.0000 C 0 0 -6.8042 -2.5281 0.0000 C 0 0 -6.8097 -1.7032 0.0000 C 0 0 -7.3835 -1.3768 0.0000 F 0 0 -6.0979 -1.2859 0.0000 C 0 0 -5.3808 -1.6937 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 21 27 1 0 M END > 27113277 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 2.7540 -4.8790 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0855 -2.4832 0.0000 C 0 0 -1.0909 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -1.7915 -3.5615 0.0000 C 0 0 -2.5154 -2.4949 0.0000 C 0 0 -3.2269 -2.9134 0.0000 C 0 0 -3.2214 -3.5734 0.0000 O 0 0 -3.9453 -2.5068 0.0000 N 0 0 -4.6568 -2.9253 0.0000 C 0 0 -5.3754 -2.5200 0.0000 C 0 0 -6.0856 -2.9396 0.0000 C 0 0 -6.0774 -3.7645 0.0000 C 0 0 -5.3588 -4.1698 0.0000 C 0 0 -4.6485 -3.7503 0.0000 C 0 0 -5.3505 -4.9952 0.0000 C 0 0 -5.3439 -5.6551 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 24 26 1 0 26 27 3 0 M END > 27113279 > 1 $$$$ SciTegic03261213302D 28 30 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2271 -2.9134 0.0000 C 0 0 -3.2217 -3.5734 0.0000 O 0 0 -3.9455 -2.5068 0.0000 N 0 0 -4.6570 -2.9253 0.0000 C 0 0 -5.3756 -2.5200 0.0000 C 0 0 -6.0859 -2.9396 0.0000 C 0 0 -6.0777 -3.7645 0.0000 C 0 0 -5.3591 -4.1698 0.0000 C 0 0 -4.6488 -3.7503 0.0000 C 0 0 -6.7875 -4.1859 0.0000 C 0 0 -6.7799 -4.8458 0.0000 C 0 0 -7.3629 -3.8626 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 23 26 1 0 26 27 1 0 26 28 1 0 M END > 27113281 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 -0.5206 -8.7423 0.0000 C 0 0 -1.0919 -9.0726 0.0000 C 0 0 -1.8073 -8.6608 0.0000 C 0 0 -2.5221 -9.0727 0.0000 C 0 0 -3.2361 -8.6596 0.0000 C 0 0 -3.2355 -7.8346 0.0000 C 0 0 -2.5207 -7.4227 0.0000 C 0 0 -2.5182 -6.5973 0.0000 N 0 0 -1.8025 -6.1862 0.0000 C 0 0 -1.2318 -6.5177 0.0000 O 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.5137 -5.2811 0.0000 C 0 0 -1.0820 -4.1243 0.0000 C 0 0 -1.6527 -3.7929 0.0000 O 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0676 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8470 -2.6348 0.0000 N 0 0 2.1046 -1.8520 0.0000 C 0 0 2.7504 -1.7168 0.0000 C 0 0 -1.8066 -7.8358 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 25 26 1 0 7 27 2 0 3 27 1 0 M END > 27113283 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2271 -2.9134 0.0000 C 0 0 -3.2217 -3.5734 0.0000 O 0 0 -3.9455 -2.5068 0.0000 N 0 0 -4.6570 -2.9253 0.0000 C 0 0 -5.3756 -2.5200 0.0000 C 0 0 -6.0859 -2.9396 0.0000 C 0 0 -6.0777 -3.7645 0.0000 C 0 0 -6.6459 -4.1002 0.0000 C 0 0 -5.3591 -4.1698 0.0000 C 0 0 -4.6488 -3.7503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 20 26 1 0 M END > 27113285 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2271 -2.9134 0.0000 C 0 0 -3.2217 -3.5734 0.0000 O 0 0 -3.9455 -2.5068 0.0000 N 0 0 -4.6570 -2.9253 0.0000 C 0 0 -5.3756 -2.5200 0.0000 C 0 0 -6.0859 -2.9396 0.0000 C 0 0 -6.0777 -3.7645 0.0000 C 0 0 -6.6459 -4.1002 0.0000 C 0 0 -5.3591 -4.1698 0.0000 C 0 0 -5.3524 -4.8298 0.0000 F 0 0 -4.6488 -3.7503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 2 0 20 27 1 0 M END > 27113287 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4832 0.0000 C 0 0 -1.0911 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2270 -2.9134 0.0000 C 0 0 -3.2216 -3.5734 0.0000 O 0 0 -3.9454 -2.5068 0.0000 N 0 0 -4.6569 -2.9253 0.0000 C 0 0 -5.3755 -2.5200 0.0000 C 0 0 -6.0857 -2.9396 0.0000 C 0 0 -6.0775 -3.7645 0.0000 C 0 0 -6.6458 -4.1002 0.0000 F 0 0 -5.3590 -4.1698 0.0000 C 0 0 -5.3523 -4.8298 0.0000 Cl 0 0 -4.6487 -3.7503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 2 0 20 27 1 0 M END > 27113289 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4832 0.0000 C 0 0 -1.0911 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2270 -2.9134 0.0000 C 0 0 -3.2216 -3.5734 0.0000 O 0 0 -3.9454 -2.5068 0.0000 N 0 0 -4.6569 -2.9253 0.0000 C 0 0 -4.6487 -3.7503 0.0000 C 0 0 -5.3590 -4.1698 0.0000 C 0 0 -6.0775 -3.7645 0.0000 C 0 0 -6.6458 -4.1002 0.0000 Cl 0 0 -6.0857 -2.9396 0.0000 C 0 0 -5.3755 -2.5200 0.0000 C 0 0 -5.3822 -1.8601 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 26 27 1 0 M END > 27113291 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2271 -2.9134 0.0000 C 0 0 -3.2217 -3.5734 0.0000 O 0 0 -3.9455 -2.5068 0.0000 N 0 0 -4.6570 -2.9253 0.0000 C 0 0 -4.6488 -3.7503 0.0000 C 0 0 -5.3591 -4.1698 0.0000 C 0 0 -6.0777 -3.7645 0.0000 C 0 0 -6.6459 -4.1002 0.0000 F 0 0 -6.0859 -2.9396 0.0000 C 0 0 -5.3756 -2.5200 0.0000 C 0 0 -5.3823 -1.8600 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 26 27 1 0 M END > 27113293 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4832 0.0000 C 0 0 -1.0911 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2270 -2.9134 0.0000 C 0 0 -3.2216 -3.5734 0.0000 O 0 0 -3.9454 -2.5068 0.0000 N 0 0 -4.6569 -2.9253 0.0000 C 0 0 -4.6487 -3.7503 0.0000 C 0 0 -5.3590 -4.1698 0.0000 C 0 0 -6.0775 -3.7645 0.0000 C 0 0 -6.6458 -4.1002 0.0000 F 0 0 -6.0857 -2.9396 0.0000 C 0 0 -5.3755 -2.5200 0.0000 C 0 0 -5.3822 -1.8601 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 26 27 1 0 M END > 27113295 > 1 $$$$ SciTegic03261213302D 33 36 0 0 1 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.7917 -3.5615 0.0000 C 0 0 -2.5156 -2.4949 0.0000 C 0 0 -3.2271 -2.9134 0.0000 C 0 0 -3.2217 -3.5734 0.0000 O 0 0 -3.9455 -2.5068 0.0000 N 0 0 -4.6571 -2.9253 0.0000 C 0 0 -5.4037 -2.5912 0.0000 C 0 0 -5.5436 -1.9462 0.0000 C 0 0 -5.9496 -3.2098 0.0000 N 0 0 -6.6067 -3.1473 0.0000 C 0 0 -5.5299 -3.9201 0.0000 N 0 0 -4.7247 -3.7404 0.0000 C 0 0 -4.2273 -4.1742 0.0000 O 0 0 -5.8581 -4.6775 0.0000 C 0 0 -6.6656 -4.8323 0.0000 C 0 0 -6.9357 -5.6118 0.0000 C 0 0 -6.3957 -6.2356 0.0000 C 0 0 -5.5855 -6.0797 0.0000 C 0 0 -5.3154 -5.3001 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 20 26 1 0 26 27 2 0 25 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 28 33 1 0 M END > 27113297 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8232 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2270 -2.9134 0.0000 C 0 0 -3.2216 -3.5734 0.0000 O 0 0 -3.9454 -2.5068 0.0000 N 0 0 -4.6569 -2.9253 0.0000 C 0 0 -5.3753 -2.5187 0.0000 C 0 0 -6.0870 -2.9358 0.0000 C 0 0 -6.8042 -2.5281 0.0000 C 0 0 -6.8097 -1.7032 0.0000 C 0 0 -6.0979 -1.2859 0.0000 C 0 0 -5.3808 -1.6937 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 M END > 27113299 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2271 -2.9134 0.0000 C 0 0 -3.2217 -3.5734 0.0000 O 0 0 -3.9455 -2.5068 0.0000 N 0 0 -4.6570 -2.9253 0.0000 C 0 0 -5.3756 -2.5200 0.0000 C 0 0 -6.0859 -2.9396 0.0000 C 0 0 -6.0777 -3.7645 0.0000 C 0 0 -5.3591 -4.1698 0.0000 C 0 0 -5.3524 -4.8298 0.0000 C 0 0 -4.6488 -3.7503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 20 26 1 0 M END > 27113301 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 2.7540 -4.8790 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0855 -2.4832 0.0000 C 0 0 -1.0909 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -1.7915 -3.5615 0.0000 C 0 0 -2.5154 -2.4949 0.0000 C 0 0 -3.2269 -2.9134 0.0000 C 0 0 -3.2214 -3.5734 0.0000 O 0 0 -3.9453 -2.5068 0.0000 N 0 0 -4.6568 -2.9253 0.0000 C 0 0 -5.3754 -2.5200 0.0000 C 0 0 -6.0856 -2.9396 0.0000 C 0 0 -6.0774 -3.7645 0.0000 C 0 0 -5.3588 -4.1698 0.0000 C 0 0 -4.6485 -3.7503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 M END > 27113303 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 2.7540 -4.8790 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0855 -2.4832 0.0000 C 0 0 -1.0909 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -1.7915 -3.5615 0.0000 C 0 0 -2.5154 -2.4949 0.0000 C 0 0 -3.2269 -2.9134 0.0000 C 0 0 -3.2214 -3.5734 0.0000 O 0 0 -3.9453 -2.5068 0.0000 N 0 0 -4.6568 -2.9253 0.0000 C 0 0 -5.3754 -2.5200 0.0000 C 0 0 -6.0856 -2.9396 0.0000 C 0 0 -6.0774 -3.7645 0.0000 C 0 0 -5.3588 -4.1698 0.0000 C 0 0 -5.3522 -4.8298 0.0000 Br 0 0 -4.6485 -3.7503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 20 26 1 0 M END > 27113305 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2271 -2.9134 0.0000 C 0 0 -3.2217 -3.5734 0.0000 O 0 0 -3.9455 -2.5068 0.0000 N 0 0 -4.6570 -2.9253 0.0000 C 0 0 -5.3756 -2.5200 0.0000 C 0 0 -6.0859 -2.9396 0.0000 C 0 0 -6.0777 -3.7645 0.0000 C 0 0 -5.3591 -4.1698 0.0000 C 0 0 -4.6488 -3.7503 0.0000 C 0 0 -6.7883 -4.1844 0.0000 C 0 0 -7.5355 -3.8514 0.0000 O 0 0 -8.0804 -4.4710 0.0000 N 0 0 -7.6596 -5.1806 0.0000 C 0 0 -6.8547 -4.9997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 23 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 26 30 2 0 M END > 27113307 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8232 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2270 -2.9134 0.0000 C 0 0 -3.2216 -3.5734 0.0000 O 0 0 -3.9454 -2.5068 0.0000 N 0 0 -4.6569 -2.9253 0.0000 C 0 0 -5.3753 -2.5187 0.0000 C 0 0 -6.0870 -2.9358 0.0000 C 0 0 -6.8042 -2.5281 0.0000 C 0 0 -6.8097 -1.7032 0.0000 C 0 0 -6.0979 -1.2859 0.0000 C 0 0 -6.1023 -0.6259 0.0000 C 0 0 -5.3808 -1.6937 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 21 27 1 0 M END > 27113309 > 1 $$$$ SciTegic03261213302D 28 30 0 0 0 0 999 V2000 -0.5207 -8.7425 0.0000 C 0 0 -1.0920 -9.0728 0.0000 O 0 0 -1.8074 -8.6609 0.0000 C 0 0 -2.5223 -9.0728 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -2.5208 -7.4228 0.0000 C 0 0 -2.5184 -6.5974 0.0000 N 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.5137 -5.2812 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1045 -1.8520 0.0000 C 0 0 2.7505 -1.7167 0.0000 C 0 0 1.6645 -1.3601 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 7 28 2 0 3 28 1 0 M END > 27113311 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2271 -2.9134 0.0000 C 0 0 -3.2217 -3.5734 0.0000 O 0 0 -3.9455 -2.5068 0.0000 N 0 0 -4.6570 -2.9253 0.0000 C 0 0 -4.6488 -3.7503 0.0000 C 0 0 -5.3591 -4.1698 0.0000 C 0 0 -6.0777 -3.7645 0.0000 C 0 0 -6.0859 -2.9396 0.0000 C 0 0 -5.3756 -2.5200 0.0000 C 0 0 -5.3823 -1.8600 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 26 27 1 0 M END > 27113313 > 1 $$$$ SciTegic03261213302D 28 30 0 0 0 0 999 V2000 2.7542 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0857 -2.4831 0.0000 C 0 0 -1.0912 -1.8231 0.0000 O 0 0 -1.7973 -2.9015 0.0000 N 0 0 -1.7917 -3.5615 0.0000 C 0 0 -2.5156 -2.4949 0.0000 C 0 0 -3.2272 -2.9134 0.0000 C 0 0 -3.2218 -3.5734 0.0000 O 0 0 -3.9456 -2.5068 0.0000 N 0 0 -4.6571 -2.9253 0.0000 C 0 0 -4.6489 -3.7503 0.0000 C 0 0 -5.3592 -4.1699 0.0000 C 0 0 -5.3526 -4.8299 0.0000 C 0 0 -6.0778 -3.7645 0.0000 C 0 0 -6.0861 -2.9396 0.0000 C 0 0 -5.3758 -2.5200 0.0000 C 0 0 -5.3824 -1.8600 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 2 0 21 27 1 0 27 28 1 0 M END > 27113315 > 1 $$$$ SciTegic03261213302D 28 30 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2271 -2.9134 0.0000 C 0 0 -3.2217 -3.5734 0.0000 O 0 0 -3.9455 -2.5068 0.0000 N 0 0 -4.6570 -2.9253 0.0000 C 0 0 -4.6488 -3.7503 0.0000 C 0 0 -5.3591 -4.1698 0.0000 C 0 0 -6.0777 -3.7645 0.0000 C 0 0 -6.6459 -4.1002 0.0000 C 0 0 -6.0859 -2.9396 0.0000 C 0 0 -5.3756 -2.5200 0.0000 C 0 0 -5.3823 -1.8600 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 21 27 1 0 27 28 1 0 M END > 27113317 > 1 $$$$ SciTegic03261213302D 28 30 0 0 0 0 999 V2000 2.7542 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0857 -2.4831 0.0000 C 0 0 -1.0912 -1.8231 0.0000 O 0 0 -1.7973 -2.9015 0.0000 N 0 0 -1.7917 -3.5615 0.0000 C 0 0 -2.5156 -2.4949 0.0000 C 0 0 -3.2272 -2.9134 0.0000 C 0 0 -3.2218 -3.5734 0.0000 O 0 0 -3.9456 -2.5068 0.0000 N 0 0 -4.6571 -2.9253 0.0000 C 0 0 -5.3758 -2.5200 0.0000 C 0 0 -6.0861 -2.9396 0.0000 C 0 0 -6.0778 -3.7645 0.0000 C 0 0 -6.6461 -4.1003 0.0000 C 0 0 -5.3592 -4.1699 0.0000 C 0 0 -5.3526 -4.8299 0.0000 C 0 0 -4.6489 -3.7503 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 2 0 21 28 1 0 M END > 27113319 > 1 $$$$ SciTegic03261213302D 28 30 0 0 0 0 999 V2000 2.7542 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0857 -2.4831 0.0000 C 0 0 -1.0912 -1.8231 0.0000 O 0 0 -1.7973 -2.9015 0.0000 N 0 0 -1.7917 -3.5615 0.0000 C 0 0 -2.5156 -2.4949 0.0000 C 0 0 -3.2272 -2.9134 0.0000 C 0 0 -3.2218 -3.5734 0.0000 O 0 0 -3.9456 -2.5068 0.0000 N 0 0 -4.6571 -2.9253 0.0000 C 0 0 -5.3758 -2.5200 0.0000 C 0 0 -6.0861 -2.9396 0.0000 C 0 0 -6.6609 -2.6153 0.0000 C 0 0 -6.0778 -3.7645 0.0000 C 0 0 -5.3592 -4.1699 0.0000 C 0 0 -5.3526 -4.8299 0.0000 C 0 0 -4.6489 -3.7503 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 21 28 1 0 M END > 27113321 > 1 $$$$ SciTegic03261213302D 29 31 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2271 -2.9134 0.0000 C 0 0 -3.2217 -3.5734 0.0000 O 0 0 -3.9455 -2.5068 0.0000 N 0 0 -4.6570 -2.9253 0.0000 C 0 0 -5.3756 -2.5200 0.0000 C 0 0 -6.0859 -2.9396 0.0000 C 0 0 -6.0777 -3.7645 0.0000 C 0 0 -5.3591 -4.1698 0.0000 C 0 0 -4.6488 -3.7503 0.0000 C 0 0 -5.3492 -4.9953 0.0000 C 0 0 -4.7738 -5.3187 0.0000 O 0 0 -5.9167 -5.3320 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 25 27 1 0 27 28 2 0 27 29 1 0 M END > 27113323 > 1 $$$$ SciTegic03261213302D 28 30 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2271 -2.9134 0.0000 C 0 0 -3.2217 -3.5734 0.0000 O 0 0 -3.9455 -2.5068 0.0000 N 0 0 -4.6570 -2.9253 0.0000 C 0 0 -5.3756 -2.5200 0.0000 C 0 0 -6.0859 -2.9396 0.0000 C 0 0 -6.0777 -3.7645 0.0000 C 0 0 -6.6459 -4.1002 0.0000 Br 0 0 -5.3591 -4.1698 0.0000 C 0 0 -5.3524 -4.8298 0.0000 C 0 0 -4.6488 -3.7503 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 2 0 21 28 1 0 M END > 27113325 > 1 $$$$ SciTegic03261213302D 28 30 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2382 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8232 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2270 -2.9134 0.0000 C 0 0 -3.2216 -3.5734 0.0000 O 0 0 -3.9454 -2.5068 0.0000 N 0 0 -4.6569 -2.9253 0.0000 C 0 0 -5.3753 -2.5187 0.0000 C 0 0 -6.0870 -2.9358 0.0000 C 0 0 -6.8042 -2.5281 0.0000 C 0 0 -6.8097 -1.7032 0.0000 C 0 0 -7.3835 -1.3768 0.0000 F 0 0 -6.0979 -1.2859 0.0000 C 0 0 -5.3808 -1.6937 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 22 28 1 0 M END > 27113327 > 1 $$$$ SciTegic03261213302D 28 30 0 0 0 0 999 V2000 2.7540 -4.8790 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2382 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0855 -2.4832 0.0000 C 0 0 -1.0909 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -1.7915 -3.5615 0.0000 C 0 0 -2.5154 -2.4949 0.0000 C 0 0 -3.2269 -2.9134 0.0000 C 0 0 -3.2214 -3.5734 0.0000 O 0 0 -3.9453 -2.5068 0.0000 N 0 0 -4.6568 -2.9253 0.0000 C 0 0 -5.3754 -2.5200 0.0000 C 0 0 -6.0856 -2.9396 0.0000 C 0 0 -6.0774 -3.7645 0.0000 C 0 0 -5.3588 -4.1698 0.0000 C 0 0 -4.6485 -3.7503 0.0000 C 0 0 -5.3505 -4.9952 0.0000 C 0 0 -5.3439 -5.6551 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 25 27 1 0 27 28 3 0 M END > 27113329 > 1 $$$$ SciTegic03261213302D 28 30 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2271 -2.9134 0.0000 C 0 0 -3.2217 -3.5734 0.0000 O 0 0 -3.9455 -2.5068 0.0000 N 0 0 -4.6570 -2.9253 0.0000 C 0 0 -4.6488 -3.7503 0.0000 C 0 0 -5.3591 -4.1698 0.0000 C 0 0 -6.0777 -3.7645 0.0000 C 0 0 -6.6459 -4.1002 0.0000 Cl 0 0 -6.0859 -2.9396 0.0000 C 0 0 -5.3756 -2.5200 0.0000 C 0 0 -5.3823 -1.8600 0.0000 F 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 21 27 1 0 27 28 1 0 M END > 27113331 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2271 -2.9134 0.0000 C 0 0 -3.2217 -3.5734 0.0000 O 0 0 -3.9455 -2.5068 0.0000 N 0 0 -4.6570 -2.9253 0.0000 C 0 0 -5.3756 -2.5200 0.0000 C 0 0 -6.0859 -2.9396 0.0000 C 0 0 -6.0777 -3.7645 0.0000 C 0 0 -5.3591 -4.1698 0.0000 C 0 0 -5.3524 -4.8298 0.0000 C 0 0 -4.6488 -3.7503 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 21 27 1 0 M END > 27113333 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -0.5207 -8.7425 0.0000 C 0 0 -1.0920 -9.0728 0.0000 O 0 0 -1.8074 -8.6609 0.0000 C 0 0 -2.5223 -9.0728 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -2.5208 -7.4228 0.0000 C 0 0 -2.5184 -6.5974 0.0000 N 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.5137 -5.2812 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5338 0.0000 C 0 0 2.9715 -0.8523 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 25 29 1 0 7 30 2 0 3 30 1 0 M END > 27113335 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -1.9495 -10.2280 0.0000 C 0 0 -2.5212 -9.8983 0.0000 O 0 0 -2.5222 -9.0728 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -2.5208 -7.4228 0.0000 C 0 0 -2.5184 -6.5974 0.0000 N 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.5137 -5.2812 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5338 0.0000 C 0 0 2.9715 -0.8523 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 18 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 24 28 1 0 6 29 1 0 29 30 2 0 3 30 1 0 M END > 27113337 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -2.5227 -9.7328 0.0000 Cl 0 0 -1.8074 -8.6609 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5338 0.0000 C 0 0 2.9715 -0.8523 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 7 13 1 0 2 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 25 29 1 0 M END > 27113339 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -2.5227 -9.7328 0.0000 F 0 0 -3.2363 -8.6597 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.8068 -7.5042 0.0000 F 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5338 0.0000 C 0 0 2.9715 -0.8523 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 7 13 1 0 13 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 26 30 1 0 M END > 27113341 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -0.5138 -5.2812 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -2.5185 -6.5975 0.0000 N 0 0 -2.5209 -7.4229 0.0000 C 0 0 -1.8067 -7.8360 0.0000 C 0 0 -1.8075 -8.6610 0.0000 C 0 0 -2.5223 -9.0730 0.0000 C 0 0 -3.2364 -8.6598 0.0000 C 0 0 -3.8083 -8.9893 0.0000 C 0 0 -3.2357 -7.8348 0.0000 C 0 0 -3.8069 -7.5043 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5337 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 7 13 1 0 13 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 26 30 1 0 M END > 27113343 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -0.5138 -5.2812 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -2.5185 -6.5975 0.0000 N 0 0 -2.5209 -7.4229 0.0000 C 0 0 -3.2357 -7.8348 0.0000 C 0 0 -3.8069 -7.5043 0.0000 C 0 0 -3.2364 -8.6598 0.0000 C 0 0 -2.5223 -9.0730 0.0000 C 0 0 -1.8075 -8.6610 0.0000 C 0 0 -1.8067 -7.8360 0.0000 C 0 0 -1.2349 -7.5066 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5337 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 7 13 1 0 13 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 26 30 1 0 M END > 27113345 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -1.9495 -10.2280 0.0000 C 0 0 -2.5212 -9.8983 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -2.5208 -7.4228 0.0000 C 0 0 -2.5184 -6.5974 0.0000 N 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.5137 -5.2812 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5338 0.0000 C 0 0 2.9715 -0.8523 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 18 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 24 28 1 0 6 29 1 0 29 30 2 0 3 30 1 0 M END > 27113347 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -0.5138 -5.2812 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.8027 -6.1863 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -2.5185 -6.5974 0.0000 N 0 0 -2.5208 -7.4229 0.0000 C 0 0 -1.8067 -7.8360 0.0000 C 0 0 -1.8074 -8.6610 0.0000 C 0 0 -2.5223 -9.0729 0.0000 C 0 0 -3.2364 -8.6597 0.0000 C 0 0 -3.2356 -7.8348 0.0000 C 0 0 -3.8069 -7.5042 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5338 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 12 13 1 0 2 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 25 29 1 0 M END > 27113351 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -0.5138 -5.2812 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -2.5185 -6.5975 0.0000 N 0 0 -2.5209 -7.4229 0.0000 C 0 0 -1.8067 -7.8360 0.0000 C 0 0 -1.8075 -8.6610 0.0000 C 0 0 -2.5223 -9.0730 0.0000 C 0 0 -3.2364 -8.6598 0.0000 C 0 0 -3.8083 -8.9893 0.0000 Cl 0 0 -3.2357 -7.8348 0.0000 C 0 0 -3.8069 -7.5043 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5337 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 7 13 1 0 13 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 26 30 1 0 M END > 27113353 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -0.5138 -5.2812 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -2.5185 -6.5975 0.0000 N 0 0 -2.5209 -7.4229 0.0000 C 0 0 -3.2357 -7.8348 0.0000 C 0 0 -3.2364 -8.6598 0.0000 C 0 0 -2.5223 -9.0730 0.0000 C 0 0 -2.5228 -9.7330 0.0000 C 0 0 -1.8075 -8.6610 0.0000 C 0 0 -1.2361 -8.9916 0.0000 Cl 0 0 -1.8067 -7.8360 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5337 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 7 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 26 30 1 0 M END > 27113355 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -0.5138 -5.2812 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -2.5185 -6.5975 0.0000 N 0 0 -2.5209 -7.4229 0.0000 C 0 0 -1.8067 -7.8360 0.0000 C 0 0 -1.8075 -8.6610 0.0000 C 0 0 -1.2361 -8.9916 0.0000 C 0 0 -2.5223 -9.0730 0.0000 C 0 0 -3.2364 -8.6598 0.0000 C 0 0 -3.2357 -7.8348 0.0000 C 0 0 -3.8069 -7.5043 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5337 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 7 13 1 0 13 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 26 30 1 0 M END > 27113357 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -0.5138 -5.2812 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -2.5185 -6.5975 0.0000 N 0 0 -2.5209 -7.4229 0.0000 C 0 0 -1.8067 -7.8360 0.0000 C 0 0 -1.8075 -8.6610 0.0000 C 0 0 -2.5223 -9.0730 0.0000 C 0 0 -2.5228 -9.7330 0.0000 C 0 0 -3.2364 -8.6598 0.0000 C 0 0 -3.2357 -7.8348 0.0000 C 0 0 -3.8069 -7.5043 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5337 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 7 13 1 0 13 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 26 30 1 0 M END > 27113359 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -0.5138 -5.2812 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -2.5185 -6.5975 0.0000 N 0 0 -2.5209 -7.4229 0.0000 C 0 0 -1.8067 -7.8360 0.0000 C 0 0 -1.8075 -8.6610 0.0000 C 0 0 -2.5223 -9.0730 0.0000 C 0 0 -2.5228 -9.7330 0.0000 C 0 0 -3.2364 -8.6598 0.0000 C 0 0 -3.2357 -7.8348 0.0000 C 0 0 -3.8069 -7.5043 0.0000 Cl 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5337 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 7 13 1 0 13 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 26 30 1 0 M END > 27113361 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -0.5138 -5.2812 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -2.5185 -6.5975 0.0000 N 0 0 -2.5209 -7.4229 0.0000 C 0 0 -3.2357 -7.8348 0.0000 C 0 0 -3.2364 -8.6598 0.0000 C 0 0 -2.5223 -9.0730 0.0000 C 0 0 -2.5228 -9.7330 0.0000 C 0 0 -1.8075 -8.6610 0.0000 C 0 0 -1.2361 -8.9916 0.0000 C 0 0 -1.8067 -7.8360 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5337 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 7 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 26 30 1 0 M END > 27113363 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -0.5138 -5.2812 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -2.5185 -6.5975 0.0000 N 0 0 -2.5209 -7.4229 0.0000 C 0 0 -3.2357 -7.8348 0.0000 C 0 0 -3.2364 -8.6598 0.0000 C 0 0 -3.8083 -8.9893 0.0000 C 0 0 -2.5223 -9.0730 0.0000 C 0 0 -1.8075 -8.6610 0.0000 C 0 0 -1.2361 -8.9916 0.0000 C 0 0 -1.8067 -7.8360 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5337 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 7 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 26 30 1 0 M END > 27113365 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -2.5229 -9.8983 0.0000 C 0 0 -2.5235 -10.5582 0.0000 N 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5338 0.0000 C 0 0 2.9715 -0.8523 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 10 13 1 0 13 14 3 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 26 30 1 0 M END > 27113367 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -3.2366 -7.8339 0.0000 C 0 0 -3.2402 -8.6589 0.0000 C 0 0 -3.9564 -9.0683 0.0000 C 0 0 -4.6691 -8.6528 0.0000 C 0 0 -5.2421 -8.9803 0.0000 F 0 0 -4.6655 -7.8278 0.0000 C 0 0 -3.9493 -7.4184 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5338 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 8 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 26 30 1 0 M END > 27113371 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.0929 -9.0742 0.0000 C 0 0 -0.5216 -9.4047 0.0000 N 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5338 0.0000 C 0 0 2.9715 -0.8523 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 11 13 1 0 13 14 3 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 26 30 1 0 M END > 27113373 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -0.5207 -8.7425 0.0000 C 0 0 -1.0920 -9.0728 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -2.5223 -9.0728 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -2.5208 -7.4228 0.0000 C 0 0 -2.5184 -6.5974 0.0000 N 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.5137 -5.2812 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5338 0.0000 C 0 0 2.9715 -0.8523 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 25 29 1 0 7 30 2 0 3 30 1 0 M END > 27113375 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -0.5138 -5.2812 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -2.5185 -6.5975 0.0000 N 0 0 -2.5209 -7.4229 0.0000 C 0 0 -3.2357 -7.8348 0.0000 C 0 0 -3.2364 -8.6598 0.0000 C 0 0 -2.5223 -9.0730 0.0000 C 0 0 -2.5228 -9.7330 0.0000 C 0 0 -1.8075 -8.6610 0.0000 C 0 0 -1.2361 -8.9916 0.0000 F 0 0 -1.8067 -7.8360 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5337 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 7 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 26 30 1 0 M END > 27113377 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -2.5227 -9.7328 0.0000 F 0 0 -1.8074 -8.6609 0.0000 C 0 0 -1.2361 -8.9914 0.0000 Cl 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5338 0.0000 C 0 0 2.9715 -0.8523 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 7 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 26 30 1 0 M END > 27113379 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 -3.0969 -10.2270 0.0000 C 0 0 -2.5246 -9.8983 0.0000 O 0 0 -2.5222 -9.0728 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -2.5208 -7.4228 0.0000 C 0 0 -2.5184 -6.5974 0.0000 N 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.5137 -5.2812 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5338 0.0000 C 0 0 2.9715 -0.8523 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -1.2361 -8.9914 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 18 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 24 28 1 0 6 29 1 0 29 30 2 0 3 30 1 0 30 31 1 0 M END > 27113381 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -2.5227 -9.7328 0.0000 Cl 0 0 -3.2363 -8.6597 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.8068 -7.5042 0.0000 F 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5338 0.0000 C 0 0 2.9715 -0.8523 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 7 13 1 0 13 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 26 30 1 0 M END > 27113383 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -0.5138 -5.2812 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -2.5185 -6.5975 0.0000 N 0 0 -2.5209 -7.4229 0.0000 C 0 0 -1.8067 -7.8360 0.0000 C 0 0 -1.8075 -8.6610 0.0000 C 0 0 -2.5223 -9.0730 0.0000 C 0 0 -2.5228 -9.7330 0.0000 F 0 0 -3.2364 -8.6598 0.0000 C 0 0 -3.2357 -7.8348 0.0000 C 0 0 -3.8069 -7.5043 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5337 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 7 13 1 0 13 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 26 30 1 0 M END > 27113385 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -2.5227 -9.7328 0.0000 F 0 0 -3.2363 -8.6597 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.8068 -7.5042 0.0000 Cl 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5338 0.0000 C 0 0 2.9715 -0.8523 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 7 13 1 0 13 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 26 30 1 0 M END > 27113387 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -0.5138 -5.2812 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.8027 -6.1863 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -2.5185 -6.5974 0.0000 N 0 0 -2.5208 -7.4229 0.0000 C 0 0 -3.2356 -7.8348 0.0000 C 0 0 -3.2364 -8.6597 0.0000 C 0 0 -2.5223 -9.0729 0.0000 C 0 0 -2.5228 -9.7329 0.0000 C 0 0 -1.8074 -8.6610 0.0000 C 0 0 -1.8067 -7.8360 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5338 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 7 13 1 0 2 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 25 29 1 0 M END > 27113389 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -0.5138 -5.2812 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.8027 -6.1863 0.0000 C 0 0 -1.2320 -6.5178 0.0000 O 0 0 -2.5185 -6.5974 0.0000 N 0 0 -2.5208 -7.4229 0.0000 C 0 0 -3.2356 -7.8348 0.0000 C 0 0 -3.2364 -8.6597 0.0000 C 0 0 -2.5223 -9.0729 0.0000 C 0 0 -1.8074 -8.6610 0.0000 C 0 0 -1.2361 -8.9915 0.0000 C 0 0 -1.8067 -7.8360 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5338 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 7 13 1 0 2 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 25 29 1 0 M END > 27113391 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 3.5122 -8.5381 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 4.7596 -8.2145 0.0000 C 0 0 5.3093 -7.5992 0.0000 C 0 0 5.9553 -7.7341 0.0000 C 0 0 5.0513 -6.8157 0.0000 N 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.7615 -1.1882 0.0000 C 0 0 -1.5122 -0.4018 0.0000 C 0 0 -0.6872 -0.3959 0.0000 C 0 0 -0.4267 -1.1786 0.0000 C 0 0 3.6940 -7.2624 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 18 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 25 29 1 0 7 30 2 0 2 30 1 0 M END > 27121963 > 1 $$$$ SciTegic03261213302D 29 31 0 0 0 0 999 V2000 -1.6600 -5.2758 0.0000 C 0 0 -1.0870 -4.9483 0.0000 N 0 0 -0.5170 -5.2809 0.0000 C 0 0 -1.0830 -4.1228 0.0000 S 0 0 -1.6561 -4.4501 0.0000 O 0 0 -1.6530 -3.7902 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1045 -1.8520 0.0000 C 0 0 2.9124 -1.6828 0.0000 C 0 0 3.1704 -0.8987 0.0000 C 0 0 3.9783 -0.7295 0.0000 C 0 0 4.4183 -1.2214 0.0000 O 0 0 4.2362 0.0546 0.0000 N 0 0 5.0441 0.2238 0.0000 C 0 0 5.3031 1.0071 0.0000 N 0 0 6.1109 1.1746 0.0000 C 0 0 6.3179 1.8013 0.0000 C 0 0 6.6598 0.5587 0.0000 C 0 0 6.4009 -0.2245 0.0000 C 0 0 6.8401 -0.7172 0.0000 C 0 0 5.5931 -0.3920 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 10 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 1 0 27 29 2 0 22 29 1 0 M END > 27138781 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2488 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1026 -0.0063 0.0000 C 0 0 -0.3851 -0.4135 0.0000 C 0 0 -0.3792 -1.2385 0.0000 C 0 0 -1.1069 0.8192 0.0000 C 0 0 -1.6802 1.1461 0.0000 O 0 0 -0.3944 1.2361 0.0000 N 0 0 -0.3986 2.0615 0.0000 C 0 0 0.2654 2.5391 0.0000 C 0 0 0.0048 3.3219 0.0000 C 0 0 -0.8201 3.3160 0.0000 C 0 0 -1.0695 2.5295 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 17 22 1 0 20 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 26 30 1 0 M END > 27139503 > 1 $$$$ SciTegic03261213302D 31 34 0 0 1 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2489 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1026 -0.0063 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -0.3792 -1.2385 0.0000 C 0 0 -1.1069 0.8191 0.0000 C 0 0 -1.6802 1.1461 0.0000 O 0 0 -0.3944 1.2360 0.0000 N 0 0 -0.3986 2.0615 0.0000 C 0 0 0.3138 2.4783 0.0000 C 0 0 0.3867 3.2930 0.0000 O 0 0 1.1930 3.4675 0.0000 C 0 0 1.6082 2.7546 0.0000 C 0 0 1.0584 2.1394 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 17 22 1 0 20 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 27 31 2 0 M END > 27139513 > 1 $$$$ SciTegic03261213302D 28 31 0 0 1 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2488 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1026 -0.0063 0.0000 C 0 0 -0.3851 -0.4135 0.0000 C 0 0 -0.3792 -1.2385 0.0000 C 0 0 -1.1069 0.8192 0.0000 C 0 0 -1.6802 1.1461 0.0000 O 0 0 -0.3944 1.2361 0.0000 N 0 0 -0.3986 2.0615 0.0000 C 0 0 0.0091 2.7287 0.0000 C 0 0 -0.8159 2.7227 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 17 22 1 0 20 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 26 28 1 0 M END > 27139531 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2489 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1026 -0.0063 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -0.3792 -1.2385 0.0000 C 0 0 -1.1069 0.8191 0.0000 C 0 0 -1.6802 1.1461 0.0000 O 0 0 -0.3944 1.2360 0.0000 N 0 0 -0.3974 2.0610 0.0000 C 0 0 0.3155 2.4762 0.0000 C 0 0 1.0315 2.0663 0.0000 O 0 0 1.0346 1.2413 0.0000 C 0 0 0.3216 0.8262 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 17 22 1 0 20 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 25 30 1 0 M END > 27139533 > 1 $$$$ SciTegic03261213302D 29 31 0 0 1 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2382 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2489 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -0.3792 -1.2386 0.0000 C 0 0 -1.1068 0.8191 0.0000 C 0 0 -1.6801 1.1460 0.0000 O 0 0 -0.3944 1.2360 0.0000 N 0 0 -0.3986 2.0614 0.0000 C 0 0 0.3139 2.4782 0.0000 C 0 0 0.3097 3.3036 0.0000 O 0 0 0.8793 3.6369 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 17 22 1 0 20 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 M END > 27139537 > 1 $$$$ SciTegic03261213302D 31 34 0 0 1 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2488 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1026 -0.0063 0.0000 C 0 0 -0.3851 -0.4135 0.0000 C 0 0 -0.3792 -1.2385 0.0000 C 0 0 -1.1069 0.8192 0.0000 C 0 0 -1.6802 1.1461 0.0000 O 0 0 -0.3944 1.2361 0.0000 N 0 0 -0.3986 2.0615 0.0000 C 0 0 0.3129 2.4791 0.0000 C 0 0 0.3069 3.3041 0.0000 C 0 0 -0.4104 3.7115 0.0000 C 0 0 -1.1219 3.2938 0.0000 C 0 0 -1.1160 2.4689 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 17 22 1 0 20 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 26 31 1 0 M END > 27139565 > 1 $$$$ SciTegic03261213302D 27 29 0 0 1 0 999 V2000 -5.9388 -2.7893 0.0000 C 0 0 -5.3665 -2.4606 0.0000 C 0 0 -4.6523 -2.8745 0.0000 N 0 0 -3.9365 -2.4633 0.0000 C 0 0 -3.9352 -1.8033 0.0000 O 0 0 -3.2222 -2.8773 0.0000 C 0 0 -2.5063 -2.4674 0.0000 C 0 0 -1.7933 -2.8825 0.0000 C 0 0 -1.7964 -3.7075 0.0000 N 0 0 -2.5123 -4.1174 0.0000 C 0 0 -3.2253 -3.7022 0.0000 C 0 0 -1.0830 -4.1229 0.0000 S 0 0 -1.0856 -4.7829 0.0000 O 0 0 -1.6559 -4.4506 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1045 -1.8519 0.0000 C 0 0 1.6645 -1.3600 0.0000 C 0 0 2.9125 -1.6827 0.0000 C 0 0 3.1188 -1.0557 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 6 11 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 18 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 M END > 27139567 > 1 $$$$ SciTegic03261213302D 29 31 0 0 1 0 999 V2000 -7.3686 -2.7865 0.0000 C 0 0 -6.7963 -2.4578 0.0000 C 0 0 -6.0821 -2.8717 0.0000 C 0 0 -5.3663 -2.4606 0.0000 C 0 0 -4.6522 -2.8745 0.0000 N 0 0 -3.9364 -2.4633 0.0000 C 0 0 -3.9351 -1.8034 0.0000 O 0 0 -3.2221 -2.8773 0.0000 C 0 0 -2.5062 -2.4674 0.0000 C 0 0 -1.7932 -2.8825 0.0000 C 0 0 -1.7963 -3.7075 0.0000 N 0 0 -2.5123 -4.1173 0.0000 C 0 0 -3.2252 -3.7022 0.0000 C 0 0 -1.0830 -4.1229 0.0000 S 0 0 -1.0855 -4.7828 0.0000 O 0 0 -1.6558 -4.4506 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1045 -1.8519 0.0000 C 0 0 1.6645 -1.3600 0.0000 C 0 0 2.9124 -1.6827 0.0000 C 0 0 3.1187 -1.0558 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 11 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 M END > 27139569 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2489 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1026 -0.0063 0.0000 C 0 0 -0.3851 -0.4135 0.0000 C 0 0 -0.3792 -1.2385 0.0000 C 0 0 -1.1069 0.8192 0.0000 C 0 0 -1.6802 1.1461 0.0000 O 0 0 -0.3944 1.2361 0.0000 N 0 0 -0.3986 2.0615 0.0000 C 0 0 0.3138 2.4783 0.0000 C 0 0 0.3109 3.3033 0.0000 C 0 0 1.0237 3.7185 0.0000 C 0 0 1.7397 3.3087 0.0000 C 0 0 1.7428 2.4837 0.0000 C 0 0 1.0299 2.0685 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 19 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 26 31 1 0 M END > 27139587 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2489 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -0.3792 -1.2386 0.0000 C 0 0 -1.1068 0.8191 0.0000 C 0 0 -1.6801 1.1460 0.0000 O 0 0 -0.3944 1.2360 0.0000 N 0 0 -0.3986 2.0614 0.0000 C 0 0 0.3139 2.4782 0.0000 C 0 0 0.3109 3.3032 0.0000 C 0 0 1.0237 3.7184 0.0000 C 0 0 1.7397 3.3085 0.0000 C 0 0 1.7428 2.4836 0.0000 N 0 0 1.0299 2.0684 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 19 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 26 31 1 0 M END > 27139589 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2489 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1026 -0.0063 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -0.3792 -1.2385 0.0000 C 0 0 -1.1069 0.8191 0.0000 C 0 0 -1.6802 1.1461 0.0000 O 0 0 -0.3944 1.2360 0.0000 N 0 0 -0.3986 2.0615 0.0000 C 0 0 0.3138 2.4783 0.0000 C 0 0 0.3109 3.3033 0.0000 C 0 0 1.0237 3.7185 0.0000 C 0 0 1.7397 3.3086 0.0000 C 0 0 1.7428 2.4836 0.0000 C 0 0 1.0299 2.0684 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 19 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 26 31 1 0 M END > 27139595 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2489 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -0.3792 -1.2386 0.0000 C 0 0 -1.1068 0.8191 0.0000 C 0 0 -1.6801 1.1460 0.0000 O 0 0 -0.3944 1.2360 0.0000 N 0 0 -0.3986 2.0614 0.0000 C 0 0 0.3421 2.4338 0.0000 C 0 0 0.5199 3.2394 0.0000 C 0 0 0.0009 3.8806 0.0000 C 0 0 -0.8241 3.8748 0.0000 C 0 0 -1.3338 3.2261 0.0000 C 0 0 -1.1445 2.4231 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 19 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 25 31 1 0 M END > 27139607 > 1 $$$$ SciTegic03261213302D 29 31 0 0 0 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2489 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -0.3792 -1.2386 0.0000 C 0 0 -1.1068 0.8191 0.0000 C 0 0 -1.6801 1.1460 0.0000 O 0 0 -0.3944 1.2360 0.0000 N 0 0 -0.3986 2.0614 0.0000 C 0 0 0.3139 2.4782 0.0000 C 0 0 0.3097 3.3036 0.0000 N 0 0 0.8793 3.6369 0.0000 C 0 0 -0.2637 3.6305 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 19 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 M END > 27139615 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2488 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1026 -0.0063 0.0000 C 0 0 -0.3851 -0.4135 0.0000 C 0 0 -0.3792 -1.2385 0.0000 C 0 0 -1.1069 0.8192 0.0000 C 0 0 -1.6802 1.1461 0.0000 O 0 0 -0.3944 1.2361 0.0000 N 0 0 -0.3986 2.0615 0.0000 C 0 0 -1.1160 2.4689 0.0000 C 0 0 -1.1219 3.2938 0.0000 C 0 0 -0.4104 3.7115 0.0000 C 0 0 0.3069 3.3041 0.0000 C 0 0 0.3129 2.4791 0.0000 C 0 0 0.8868 2.1533 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 19 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 25 30 1 0 30 31 1 0 M END > 27139617 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2489 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1026 -0.0063 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -0.3792 -1.2385 0.0000 C 0 0 -1.1069 0.8191 0.0000 C 0 0 -1.6802 1.1461 0.0000 O 0 0 -0.3944 1.2360 0.0000 N 0 0 -0.3986 2.0615 0.0000 C 0 0 0.3138 2.4783 0.0000 C 0 0 0.3867 3.2930 0.0000 O 0 0 1.1930 3.4675 0.0000 C 0 0 1.6082 2.7546 0.0000 C 0 0 1.0584 2.1394 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 19 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 26 30 2 0 M END > 27139619 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2489 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1026 -0.0063 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -0.3792 -1.2385 0.0000 C 0 0 -1.1069 0.8191 0.0000 C 0 0 -1.6802 1.1461 0.0000 O 0 0 -0.3944 1.2360 0.0000 N 0 0 -0.3216 2.0508 0.0000 C 0 0 0.4848 2.2253 0.0000 C 0 0 0.8999 1.5123 0.0000 C 0 0 0.3502 0.8972 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 19 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 24 28 1 0 M END > 27139627 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2488 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1026 -0.0063 0.0000 C 0 0 -0.3851 -0.4135 0.0000 C 0 0 -0.3792 -1.2385 0.0000 C 0 0 -1.1069 0.8192 0.0000 C 0 0 -1.6802 1.1461 0.0000 O 0 0 -0.3944 1.2361 0.0000 N 0 0 -0.3986 2.0615 0.0000 C 0 0 -1.1160 2.4689 0.0000 C 0 0 -1.1219 3.2938 0.0000 C 0 0 -0.4104 3.7115 0.0000 C 0 0 0.3069 3.3041 0.0000 C 0 0 0.3129 2.4791 0.0000 C 0 0 0.8868 2.1533 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 19 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 25 30 1 0 30 31 1 0 M END > 27139629 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2488 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1026 -0.0063 0.0000 C 0 0 -0.3851 -0.4135 0.0000 C 0 0 -0.3792 -1.2385 0.0000 C 0 0 -1.1069 0.8192 0.0000 C 0 0 -1.6802 1.1461 0.0000 O 0 0 -0.3944 1.2361 0.0000 N 0 0 -0.3986 2.0615 0.0000 C 0 0 0.0091 2.7287 0.0000 C 0 0 -0.8159 2.7227 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 19 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 25 27 1 0 M END > 27139639 > 1 $$$$ SciTegic03261213302D 29 31 0 0 0 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2489 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -0.3792 -1.2386 0.0000 C 0 0 -1.1068 0.8191 0.0000 C 0 0 -1.6801 1.1460 0.0000 O 0 0 -0.3944 1.2360 0.0000 N 0 0 -0.3986 2.0614 0.0000 C 0 0 0.3139 2.4782 0.0000 C 0 0 0.3097 3.3036 0.0000 C 0 0 0.8793 3.6369 0.0000 C 0 0 -0.2637 3.6305 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 19 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 M END > 27139641 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2489 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1026 -0.0063 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -0.3792 -1.2385 0.0000 C 0 0 -1.1069 0.8191 0.0000 C 0 0 -1.6802 1.1461 0.0000 O 0 0 -0.3944 1.2360 0.0000 N 0 0 -0.3974 2.0610 0.0000 C 0 0 0.3155 2.4762 0.0000 C 0 0 1.0315 2.0663 0.0000 O 0 0 1.0346 1.2413 0.0000 C 0 0 0.3216 0.8262 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 19 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 24 29 1 0 M END > 27139645 > 1 $$$$ SciTegic03261213302D 28 30 0 0 0 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2489 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -0.3792 -1.2386 0.0000 C 0 0 -1.1068 0.8191 0.0000 C 0 0 -1.6801 1.1460 0.0000 O 0 0 -0.3944 1.2360 0.0000 N 0 0 -0.3986 2.0614 0.0000 C 0 0 0.3139 2.4782 0.0000 C 0 0 0.3097 3.3036 0.0000 O 0 0 0.8793 3.6369 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 19 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > 27139647 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2489 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1026 -0.0063 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -0.3792 -1.2385 0.0000 C 0 0 -1.1069 0.8191 0.0000 C 0 0 -1.6802 1.1461 0.0000 O 0 0 -0.3944 1.2360 0.0000 N 0 0 -0.3986 2.0615 0.0000 C 0 0 0.3138 2.4783 0.0000 C 0 0 0.3867 3.2930 0.0000 O 0 0 1.1930 3.4675 0.0000 C 0 0 1.4592 4.0715 0.0000 C 0 0 1.6082 2.7546 0.0000 C 0 0 1.0584 2.1394 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 19 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 2 0 30 31 1 0 26 31 2 0 M END > 27139659 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2488 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1026 -0.0063 0.0000 C 0 0 -0.3851 -0.4135 0.0000 C 0 0 -0.3792 -1.2385 0.0000 C 0 0 -1.1069 0.8192 0.0000 C 0 0 -1.6802 1.1461 0.0000 O 0 0 -0.3944 1.2361 0.0000 N 0 0 -0.3986 2.0615 0.0000 C 0 0 0.3129 2.4791 0.0000 C 0 0 0.3069 3.3041 0.0000 C 0 0 -0.4104 3.7115 0.0000 C 0 0 -0.4152 4.3715 0.0000 C 0 0 -1.1219 3.2938 0.0000 C 0 0 -1.1160 2.4689 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 19 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 25 31 1 0 M END > 27139663 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2488 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1026 -0.0063 0.0000 C 0 0 -0.3851 -0.4135 0.0000 C 0 0 -0.3792 -1.2385 0.0000 C 0 0 -1.1069 0.8192 0.0000 C 0 0 -1.6802 1.1461 0.0000 O 0 0 -0.3944 1.2361 0.0000 N 0 0 -0.3986 2.0615 0.0000 C 0 0 0.3129 2.4791 0.0000 C 0 0 0.3069 3.3041 0.0000 C 0 0 -0.4104 3.7115 0.0000 C 0 0 -1.1219 3.2938 0.0000 C 0 0 -1.6958 3.6198 0.0000 C 0 0 -1.1160 2.4689 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 19 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 29 31 2 0 25 31 1 0 M END > 27139665 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2489 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -0.3792 -1.2386 0.0000 C 0 0 -1.1068 0.8191 0.0000 C 0 0 -1.6802 1.1461 0.0000 O 0 0 -0.3944 1.2360 0.0000 N 0 0 -0.3986 2.0614 0.0000 C 0 0 0.3129 2.4791 0.0000 C 0 0 0.3070 3.3040 0.0000 C 0 0 -0.4104 3.7114 0.0000 C 0 0 -1.1219 3.2937 0.0000 C 0 0 -1.1160 2.4688 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 19 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 25 30 1 0 M END > 27139667 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2489 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -0.3792 -1.2386 0.0000 C 0 0 -1.1068 0.8191 0.0000 C 0 0 -1.6801 1.1460 0.0000 O 0 0 -0.3944 1.2360 0.0000 N 0 0 -0.3986 2.0614 0.0000 C 0 0 0.1711 2.3946 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 19 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 M END > 27139669 > 1 $$$$ SciTegic03261213302D 28 30 0 0 0 0 999 V2000 -7.3686 -2.7865 0.0000 C 0 0 -6.7963 -2.4578 0.0000 C 0 0 -6.0821 -2.8717 0.0000 C 0 0 -5.3663 -2.4606 0.0000 C 0 0 -4.6522 -2.8745 0.0000 N 0 0 -3.9364 -2.4633 0.0000 C 0 0 -3.9351 -1.8034 0.0000 O 0 0 -3.2221 -2.8773 0.0000 C 0 0 -2.5062 -2.4674 0.0000 C 0 0 -1.7932 -2.8825 0.0000 C 0 0 -1.7963 -3.7075 0.0000 N 0 0 -2.5123 -4.1173 0.0000 C 0 0 -3.2252 -3.7022 0.0000 C 0 0 -1.0830 -4.1229 0.0000 S 0 0 -1.0855 -4.7828 0.0000 O 0 0 -1.6558 -4.4506 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1045 -1.8519 0.0000 C 0 0 2.9124 -1.6827 0.0000 C 0 0 3.1187 -1.0558 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 11 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > 27139671 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2489 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -0.3792 -1.2386 0.0000 C 0 0 -1.1068 0.8191 0.0000 C 0 0 -1.6801 1.1460 0.0000 O 0 0 -0.3944 1.2360 0.0000 N 0 0 -0.3977 1.8960 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 19 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 M END > 27139673 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2489 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -0.3792 -1.2386 0.0000 C 0 0 -1.1068 0.8191 0.0000 C 0 0 -1.6801 1.1460 0.0000 O 0 0 -0.3944 1.2360 0.0000 N 0 0 -0.3986 2.0614 0.0000 C 0 0 0.3139 2.4782 0.0000 C 0 0 0.3097 3.3036 0.0000 C 0 0 0.9736 3.7813 0.0000 O 0 0 0.7131 4.5640 0.0000 C 0 0 -0.1119 4.5581 0.0000 C 0 0 -0.3612 3.7717 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 19 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 27 31 2 0 M END > 27139687 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2488 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1026 -0.0063 0.0000 C 0 0 -0.3851 -0.4135 0.0000 C 0 0 -0.3792 -1.2385 0.0000 C 0 0 0.3276 0.0028 0.0000 C 0 0 0.3239 0.6628 0.0000 O 0 0 1.0448 -0.4059 0.0000 N 0 0 1.7327 0.0569 0.0000 C 0 0 2.5219 -0.1833 0.0000 C 0 0 2.8261 -0.9501 0.0000 C 0 0 2.4164 -1.6661 0.0000 C 0 0 1.6010 -1.7922 0.0000 C 0 0 0.9942 -1.2332 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 20 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 24 30 1 0 M END > 27139695 > 1 $$$$ SciTegic03261213302D 29 31 0 0 1 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2489 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -0.3792 -1.2386 0.0000 C 0 0 0.3276 0.0027 0.0000 C 0 0 0.3240 0.6627 0.0000 O 0 0 1.0448 -0.4059 0.0000 N 0 0 1.7576 0.0105 0.0000 C 0 0 2.4748 -0.3981 0.0000 C 0 0 3.1875 0.0183 0.0000 C 0 0 3.7609 -0.3084 0.0000 C 0 0 3.1838 0.6783 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 20 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 M END > 27139697 > 1 $$$$ SciTegic03261213302D 31 34 0 0 1 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2489 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -0.3792 -1.2386 0.0000 C 0 0 0.3276 0.0027 0.0000 C 0 0 0.3240 0.6627 0.0000 O 0 0 1.0448 -0.4059 0.0000 N 0 0 1.7576 0.0106 0.0000 C 0 0 2.4748 -0.3980 0.0000 C 0 0 3.2166 -0.0537 0.0000 O 0 0 3.7710 -0.6648 0.0000 C 0 0 4.4271 -0.5933 0.0000 C 0 0 3.3611 -1.3807 0.0000 C 0 0 2.5536 -1.2122 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 20 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 2 0 30 31 1 0 26 31 2 0 M END > 27139701 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2489 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -0.3792 -1.2386 0.0000 C 0 0 0.3276 0.0027 0.0000 C 0 0 0.3240 0.6627 0.0000 O 0 0 1.0448 -0.4059 0.0000 N 0 0 1.7576 0.0105 0.0000 C 0 0 2.4750 -0.3968 0.0000 C 0 0 3.1864 0.0209 0.0000 C 0 0 3.1806 0.8458 0.0000 C 0 0 2.4631 1.2531 0.0000 C 0 0 1.7516 0.8355 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 20 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 25 30 1 0 M END > 27139703 > 1 $$$$ SciTegic03261213302D 31 34 0 0 1 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2489 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -0.3792 -1.2386 0.0000 C 0 0 0.3276 0.0027 0.0000 C 0 0 0.3240 0.6627 0.0000 O 0 0 1.0448 -0.4059 0.0000 N 0 0 1.7576 0.0105 0.0000 C 0 0 2.4748 -0.3981 0.0000 C 0 0 3.1875 0.0183 0.0000 C 0 0 3.9331 -0.3179 0.0000 O 0 0 4.4807 0.2992 0.0000 C 0 0 4.0631 1.0106 0.0000 C 0 0 3.2574 0.8333 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 20 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 27 31 2 0 M END > 27139711 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0805 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8082 -1.2488 0.0000 C 0 0 -1.8141 -0.4238 0.0000 C 0 0 -1.1026 -0.0062 0.0000 C 0 0 -0.3852 -0.4135 0.0000 C 0 0 -0.3792 -1.2385 0.0000 C 0 0 0.3276 0.0028 0.0000 C 0 0 0.3239 0.6628 0.0000 O 0 0 1.0448 -0.4058 0.0000 N 0 0 1.7327 0.0570 0.0000 C 0 0 2.5219 -0.1833 0.0000 C 0 0 2.8261 -0.9501 0.0000 C 0 0 2.4164 -1.6661 0.0000 C 0 0 1.6010 -1.7922 0.0000 C 0 0 0.9942 -1.2332 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 20 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 24 30 1 0 M END > 27139715 > 1 $$$$ SciTegic03261213302D 29 31 0 0 1 0 999 V2000 -5.3772 -7.2479 0.0000 C 0 0 -5.3756 -6.5879 0.0000 C 0 0 -5.9466 -6.2568 0.0000 C 0 0 -4.6601 -6.1763 0.0000 C 0 0 -4.6582 -5.3508 0.0000 C 0 0 -3.9427 -4.9393 0.0000 N 0 0 -3.9408 -4.1139 0.0000 C 0 0 -4.5118 -3.7828 0.0000 O 0 0 -3.2253 -3.7022 0.0000 C 0 0 -3.2222 -2.8773 0.0000 C 0 0 -2.5063 -2.4674 0.0000 C 0 0 -1.7933 -2.8825 0.0000 C 0 0 -1.7964 -3.7075 0.0000 N 0 0 -2.5123 -4.1174 0.0000 C 0 0 -1.0830 -4.1229 0.0000 S 0 0 -1.0856 -4.7829 0.0000 O 0 0 -1.6559 -4.4506 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1045 -1.8519 0.0000 C 0 0 2.7506 -1.7167 0.0000 C 0 0 1.6645 -1.3600 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 13 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 M END > 27139719 > 1 $$$$ SciTegic03261213302D 31 34 0 0 1 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2488 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1026 -0.0063 0.0000 C 0 0 -0.3851 -0.4135 0.0000 C 0 0 -0.3792 -1.2385 0.0000 C 0 0 0.3276 0.0028 0.0000 C 0 0 0.3239 0.6628 0.0000 O 0 0 1.0448 -0.4059 0.0000 N 0 0 1.7576 0.0106 0.0000 C 0 0 2.4748 -0.3980 0.0000 C 0 0 3.2167 -0.0536 0.0000 O 0 0 3.7710 -0.6647 0.0000 C 0 0 4.4271 -0.5933 0.0000 C 0 0 3.3611 -1.3807 0.0000 C 0 0 2.5536 -1.2122 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 20 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 2 0 30 31 1 0 26 31 2 0 M END > 27139723 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2489 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -0.3792 -1.2386 0.0000 C 0 0 0.3276 0.0027 0.0000 C 0 0 0.3240 0.6627 0.0000 O 0 0 1.0448 -0.4059 0.0000 N 0 0 1.7576 0.0106 0.0000 C 0 0 2.4750 -0.3968 0.0000 C 0 0 3.1864 0.0209 0.0000 C 0 0 3.1806 0.8458 0.0000 C 0 0 2.4631 1.2531 0.0000 C 0 0 1.7516 0.8356 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 20 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 25 30 1 0 M END > 27139725 > 1 $$$$ SciTegic03261213302D 31 34 0 0 1 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2489 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -0.3792 -1.2386 0.0000 C 0 0 0.3276 0.0027 0.0000 C 0 0 0.3240 0.6627 0.0000 O 0 0 1.0448 -0.4059 0.0000 N 0 0 1.7576 0.0106 0.0000 C 0 0 2.4748 -0.3980 0.0000 C 0 0 3.1875 0.0184 0.0000 C 0 0 3.9332 -0.3178 0.0000 O 0 0 4.4807 0.2992 0.0000 C 0 0 4.0632 1.0107 0.0000 C 0 0 3.2574 0.8333 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 20 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 27 31 2 0 M END > 27139733 > 1 $$$$ SciTegic03261213302D 31 34 0 0 1 0 999 V2000 3.8220 -5.8301 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2489 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -0.3792 -1.2386 0.0000 C 0 0 0.3276 0.0027 0.0000 C 0 0 0.3240 0.6627 0.0000 O 0 0 1.0448 -0.4059 0.0000 N 0 0 1.7576 0.0105 0.0000 C 0 0 2.4750 -0.3968 0.0000 C 0 0 3.1864 0.0209 0.0000 C 0 0 3.1806 0.8458 0.0000 C 0 0 2.4631 1.2531 0.0000 C 0 0 1.7516 0.8355 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 17 22 1 0 21 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 26 31 1 0 M END > 27139741 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 3.8221 -5.8302 0.0000 C 0 0 3.1758 -5.6963 0.0000 O 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0805 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.7616 -1.1881 0.0000 C 0 0 -1.5122 -0.4017 0.0000 C 0 0 -0.6873 -0.3958 0.0000 C 0 0 -0.4267 -1.1785 0.0000 C 0 0 0.3573 -1.4319 0.0000 C 0 0 0.4954 -2.0773 0.0000 O 0 0 0.9703 -0.8790 0.0000 N 0 0 1.7414 -1.1835 0.0000 C 0 0 2.4608 -0.7797 0.0000 C 0 0 2.5935 0.0346 0.0000 C 0 0 2.0397 0.6461 0.0000 C 0 0 1.2163 0.5943 0.0000 C 0 0 0.7433 -0.0817 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 17 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 24 30 1 0 M END > 27139747 > 1 $$$$ SciTegic03261213302D 31 34 0 0 1 0 999 V2000 3.8221 -5.8302 0.0000 C 0 0 3.1758 -5.6963 0.0000 O 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0805 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.7616 -1.1881 0.0000 C 0 0 -1.5122 -0.4017 0.0000 C 0 0 -0.6873 -0.3958 0.0000 C 0 0 -0.4267 -1.1785 0.0000 C 0 0 0.3573 -1.4319 0.0000 C 0 0 0.4954 -2.0773 0.0000 O 0 0 0.9703 -0.8790 0.0000 N 0 0 1.7557 -1.1329 0.0000 C 0 0 2.3687 -0.5801 0.0000 C 0 0 3.1673 -0.7572 0.0000 O 0 0 3.5776 -0.0416 0.0000 C 0 0 4.2339 0.0293 0.0000 C 0 0 3.0238 0.5699 0.0000 C 0 0 2.2711 0.2321 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 17 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 2 0 30 31 1 0 26 31 2 0 M END > 27139749 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 3.1238 -5.5392 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0805 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.7616 -1.1881 0.0000 C 0 0 -1.5122 -0.4017 0.0000 C 0 0 -0.6873 -0.3958 0.0000 C 0 0 -0.4267 -1.1785 0.0000 C 0 0 0.3573 -1.4319 0.0000 C 0 0 0.4954 -2.0773 0.0000 O 0 0 0.9703 -0.8790 0.0000 N 0 0 1.7414 -1.1835 0.0000 C 0 0 2.4608 -0.7797 0.0000 C 0 0 2.5935 0.0346 0.0000 C 0 0 2.0397 0.6461 0.0000 C 0 0 1.2163 0.5943 0.0000 C 0 0 0.7433 -0.0817 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 16 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 23 29 1 0 M END > 27139755 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 3.1238 -5.5393 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0805 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.7616 -1.1881 0.0000 C 0 0 -1.5122 -0.4017 0.0000 C 0 0 -0.6873 -0.3958 0.0000 C 0 0 -0.4267 -1.1785 0.0000 C 0 0 0.3573 -1.4319 0.0000 C 0 0 0.4954 -2.0773 0.0000 O 0 0 0.9703 -0.8790 0.0000 N 0 0 1.7558 -1.1329 0.0000 C 0 0 2.3687 -0.5801 0.0000 C 0 0 3.1673 -0.7572 0.0000 O 0 0 3.5776 -0.0415 0.0000 C 0 0 4.2339 0.0293 0.0000 C 0 0 3.0239 0.5699 0.0000 C 0 0 2.2711 0.2322 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 16 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 2 0 29 30 1 0 25 30 2 0 M END > 27139759 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 2.7542 -4.8792 0.0000 C 0 0 2.1079 -4.7454 0.0000 C 0 0 1.6690 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3301 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3547 -2.4687 0.0000 C 0 0 -0.3674 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0849 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0908 -1.6562 0.0000 N 0 0 -1.7616 -1.1881 0.0000 C 0 0 -1.5123 -0.4016 0.0000 C 0 0 -0.6873 -0.3957 0.0000 C 0 0 -0.4267 -1.1785 0.0000 C 0 0 0.3574 -1.4319 0.0000 C 0 0 0.4954 -2.0773 0.0000 O 0 0 0.9703 -0.8789 0.0000 N 0 0 1.7558 -1.1329 0.0000 C 0 0 2.3688 -0.5800 0.0000 C 0 0 3.1673 -0.7572 0.0000 O 0 0 3.5778 -0.0415 0.0000 C 0 0 3.0239 0.5699 0.0000 C 0 0 2.2713 0.2322 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 16 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 25 29 2 0 M END > 27139761 > 1 $$$$ SciTegic03261213302D 31 34 0 0 1 0 999 V2000 4.1917 -6.4901 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.7615 -1.1882 0.0000 C 0 0 -1.5122 -0.4018 0.0000 C 0 0 -0.6872 -0.3959 0.0000 C 0 0 -0.4267 -1.1786 0.0000 C 0 0 0.3573 -1.4320 0.0000 C 0 0 0.4954 -2.0773 0.0000 O 0 0 0.9703 -0.8791 0.0000 N 0 0 1.7414 -1.1836 0.0000 C 0 0 2.4607 -0.7797 0.0000 C 0 0 2.5935 0.0345 0.0000 C 0 0 2.0396 0.6460 0.0000 C 0 0 1.2163 0.5942 0.0000 C 0 0 0.7433 -0.0818 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 11 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 18 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 25 31 1 0 M END > 27139767 > 1 $$$$ SciTegic03261213302D 31 34 0 0 1 0 999 V2000 3.8220 -5.8301 0.0000 C 0 0 3.1757 -5.6962 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0847 -2.4817 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0803 -3.1416 0.0000 O 0 0 -1.0906 -1.6562 0.0000 N 0 0 -0.3791 -1.2386 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.8081 -1.2489 0.0000 C 0 0 -2.5207 -1.6652 0.0000 C 0 0 -2.5172 -2.3252 0.0000 O 0 0 -3.2380 -1.2567 0.0000 N 0 0 -3.9507 -1.6730 0.0000 C 0 0 -4.6679 -1.2644 0.0000 C 0 0 -5.4099 -1.6087 0.0000 O 0 0 -5.9642 -0.9977 0.0000 C 0 0 -5.5543 -0.2818 0.0000 C 0 0 -4.7467 -0.4503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 17 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 27 31 2 0 M END > 27139771 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 3.1237 -5.5393 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -0.3793 -1.2385 0.0000 C 0 0 -0.3852 -0.4136 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -1.8141 -0.4238 0.0000 C 0 0 -1.8082 -1.2488 0.0000 C 0 0 -2.5209 -1.6652 0.0000 C 0 0 -2.5172 -2.3252 0.0000 O 0 0 -3.2381 -1.2566 0.0000 N 0 0 -3.9508 -1.6730 0.0000 C 0 0 -4.6680 -1.2644 0.0000 C 0 0 -5.4100 -1.6087 0.0000 O 0 0 -5.9644 -0.9976 0.0000 C 0 0 -5.5545 -0.2817 0.0000 C 0 0 -4.7469 -0.4502 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 26 30 2 0 M END > 27139777 > 1 $$$$ SciTegic03261213302D 31 34 0 0 1 0 999 V2000 3.1237 -5.5393 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -0.3793 -1.2385 0.0000 C 0 0 -0.3852 -0.4136 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -1.8141 -0.4238 0.0000 C 0 0 -1.8082 -1.2488 0.0000 C 0 0 -2.5209 -1.6652 0.0000 C 0 0 -2.5172 -2.3252 0.0000 O 0 0 -3.2381 -1.2566 0.0000 N 0 0 -3.9508 -1.6730 0.0000 C 0 0 -4.6680 -1.2644 0.0000 C 0 0 -5.4100 -1.6087 0.0000 O 0 0 -5.9644 -0.9976 0.0000 C 0 0 -6.6205 -1.0691 0.0000 C 0 0 -5.5545 -0.2817 0.0000 C 0 0 -4.7469 -0.4502 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 2 0 30 31 1 0 26 31 2 0 M END > 27139779 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 2.7541 -4.8792 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6688 -5.2383 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -0.3793 -1.2385 0.0000 C 0 0 -0.3852 -0.4135 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -1.8141 -0.4238 0.0000 C 0 0 -1.8082 -1.2488 0.0000 C 0 0 -2.5209 -1.6652 0.0000 C 0 0 -2.5172 -2.3252 0.0000 O 0 0 -3.2381 -1.2566 0.0000 N 0 0 -3.9508 -1.6730 0.0000 C 0 0 -4.6680 -1.2643 0.0000 C 0 0 -5.4100 -1.6087 0.0000 O 0 0 -5.9644 -0.9976 0.0000 C 0 0 -5.5545 -0.2817 0.0000 C 0 0 -4.7469 -0.4502 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 26 30 2 0 M END > 27139787 > 1 $$$$ SciTegic03261213302D 29 31 0 0 1 0 999 V2000 3.1237 -5.5391 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2382 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0847 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.6585 -2.1557 0.0000 O 0 0 -1.0906 -1.6563 0.0000 N 0 0 -0.5214 -1.3223 0.0000 C 0 0 -1.8081 -1.2482 0.0000 C 0 0 -1.8141 -0.4228 0.0000 C 0 0 -1.2449 -0.0889 0.0000 O 0 0 -2.5316 -0.0148 0.0000 N 0 0 -2.5375 0.8106 0.0000 C 0 0 -3.2551 1.2186 0.0000 C 0 0 -3.2623 2.0436 0.0000 C 0 0 -3.9802 2.4499 0.0000 C 0 0 -4.6911 2.0313 0.0000 C 0 0 -4.6840 1.2063 0.0000 C 0 0 -3.9660 0.8000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 M END > 27139789 > 1 $$$$ SciTegic03261213302D 29 31 0 0 1 0 999 V2000 3.1236 -5.5391 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2382 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0847 -2.4817 0.0000 S 0 0 -1.6539 -2.8155 0.0000 O 0 0 -1.6585 -2.1557 0.0000 O 0 0 -1.0906 -1.6563 0.0000 N 0 0 -0.5213 -1.3223 0.0000 C 0 0 -1.8081 -1.2482 0.0000 C 0 0 -1.8141 -0.4229 0.0000 C 0 0 -1.2448 -0.0889 0.0000 O 0 0 -2.5316 -0.0148 0.0000 N 0 0 -2.5375 0.8106 0.0000 C 0 0 -3.2550 1.2185 0.0000 C 0 0 -3.2621 2.0435 0.0000 C 0 0 -3.9801 2.4498 0.0000 C 0 0 -4.6909 2.0312 0.0000 C 0 0 -4.6839 1.2062 0.0000 N 0 0 -3.9659 0.8000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 M END > 27139791 > 1 $$$$ SciTegic03261213302D 29 31 0 0 1 0 999 V2000 3.1237 -5.5391 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2382 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0847 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.6585 -2.1557 0.0000 O 0 0 -1.0906 -1.6563 0.0000 N 0 0 -0.5214 -1.3223 0.0000 C 0 0 -1.8081 -1.2482 0.0000 C 0 0 -1.8141 -0.4228 0.0000 C 0 0 -1.2449 -0.0889 0.0000 O 0 0 -2.5316 -0.0148 0.0000 N 0 0 -2.5375 0.8106 0.0000 C 0 0 -3.2551 1.2186 0.0000 C 0 0 -3.2623 2.0436 0.0000 C 0 0 -3.9802 2.4499 0.0000 C 0 0 -4.6911 2.0313 0.0000 C 0 0 -4.6840 1.2063 0.0000 C 0 0 -3.9660 0.8000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 M END > 27139793 > 1 $$$$ SciTegic03261213302D 30 32 0 0 1 0 999 V2000 3.1237 -5.5391 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2382 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0847 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.6585 -2.1557 0.0000 O 0 0 -1.0906 -1.6563 0.0000 N 0 0 -0.5214 -1.3223 0.0000 C 0 0 -1.8081 -1.2482 0.0000 C 0 0 -1.8141 -0.4228 0.0000 C 0 0 -1.2449 -0.0889 0.0000 O 0 0 -2.5316 -0.0148 0.0000 N 0 0 -2.5375 0.8106 0.0000 C 0 0 -3.2551 1.2186 0.0000 C 0 0 -3.9660 0.8000 0.0000 C 0 0 -4.6840 1.2063 0.0000 C 0 0 -4.6911 2.0313 0.0000 C 0 0 -3.9802 2.4499 0.0000 C 0 0 -3.2623 2.0436 0.0000 C 0 0 -2.6935 2.3784 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 29 30 1 0 M END > 27139795 > 1 $$$$ SciTegic03261213302D 30 32 0 0 1 0 999 V2000 3.1237 -5.5391 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2382 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0847 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.6585 -2.1557 0.0000 O 0 0 -1.0906 -1.6563 0.0000 N 0 0 -0.5214 -1.3223 0.0000 C 0 0 -1.8081 -1.2482 0.0000 C 0 0 -1.8141 -0.4228 0.0000 C 0 0 -1.2449 -0.0889 0.0000 O 0 0 -2.5316 -0.0148 0.0000 N 0 0 -2.5375 0.8106 0.0000 C 0 0 -3.2551 1.2186 0.0000 C 0 0 -3.2623 2.0436 0.0000 C 0 0 -3.9802 2.4499 0.0000 C 0 0 -4.6911 2.0313 0.0000 C 0 0 -5.2654 2.3564 0.0000 Cl 0 0 -4.6840 1.2063 0.0000 C 0 0 -3.9660 0.8000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 24 30 1 0 M END > 27139797 > 1 $$$$ SciTegic03261213302D 28 30 0 0 1 0 999 V2000 3.1238 -5.5392 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.6586 -2.1556 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -0.5214 -1.3222 0.0000 C 0 0 -1.8083 -1.2481 0.0000 C 0 0 -1.8142 -0.4227 0.0000 C 0 0 -1.2450 -0.0887 0.0000 O 0 0 -2.5318 -0.0146 0.0000 N 0 0 -2.5378 0.8108 0.0000 C 0 0 -3.2553 1.2188 0.0000 C 0 0 -3.3382 2.0326 0.0000 O 0 0 -4.1465 2.1971 0.0000 C 0 0 -4.5529 1.4791 0.0000 C 0 0 -3.9956 0.8708 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 24 28 2 0 M END > 27139801 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 3.1229 -5.5383 0.0000 C 0 0 2.9153 -4.9121 0.0000 C 0 0 2.1073 -4.7448 0.0000 C 0 0 1.6687 -5.2375 0.0000 C 0 0 1.8482 -3.9629 0.0000 N 0 0 2.3295 -3.2914 0.0000 N 0 0 1.8485 -2.6398 0.0000 N 0 0 1.0666 -2.8902 0.0000 C 0 0 0.3550 -2.4691 0.0000 C 0 0 -0.3668 -2.8899 0.0000 C 0 0 -0.3670 -3.7118 0.0000 C 0 0 0.3546 -4.1329 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 -1.0840 -2.4819 0.0000 S 0 0 -1.6530 -2.8157 0.0000 O 0 0 -1.6577 -2.1561 0.0000 O 0 0 -1.0899 -1.6568 0.0000 N 0 0 -0.5209 -1.3230 0.0000 C 0 0 -1.8072 -1.2489 0.0000 C 0 0 -1.8132 -0.4239 0.0000 C 0 0 -1.2440 -0.0901 0.0000 O 0 0 -2.5305 -0.0160 0.0000 N 0 0 -3.2723 -0.3626 0.0000 C 0 0 -3.8174 0.2364 0.0000 C 0 0 -3.4192 0.9543 0.0000 C 0 0 -3.6933 1.7344 0.0000 C 0 0 -3.1397 2.3601 0.0000 C 0 0 -2.3335 2.1998 0.0000 C 0 0 -2.0614 1.4099 0.0000 C 0 0 -2.6131 0.7940 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 22 30 1 0 25 30 1 0 M END > 27139803 > 1 $$$$ SciTegic03261213302D 30 32 0 0 1 0 999 V2000 3.1237 -5.5391 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2382 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0847 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.6585 -2.1557 0.0000 O 0 0 -1.0906 -1.6563 0.0000 N 0 0 -0.5214 -1.3223 0.0000 C 0 0 -1.8081 -1.2482 0.0000 C 0 0 -1.8141 -0.4228 0.0000 C 0 0 -1.2449 -0.0889 0.0000 O 0 0 -2.5316 -0.0148 0.0000 N 0 0 -2.5375 0.8106 0.0000 C 0 0 -3.2551 1.2186 0.0000 C 0 0 -3.2623 2.0436 0.0000 C 0 0 -3.9802 2.4499 0.0000 C 0 0 -4.6911 2.0313 0.0000 C 0 0 -5.2655 2.3564 0.0000 C 0 0 -4.6840 1.2063 0.0000 C 0 0 -3.9660 0.8000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 24 30 1 0 M END > 27139807 > 1 $$$$ SciTegic03261213302D 30 32 0 0 1 0 999 V2000 3.1237 -5.5391 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2382 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0847 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.6585 -2.1557 0.0000 O 0 0 -1.0906 -1.6563 0.0000 N 0 0 -0.5214 -1.3223 0.0000 C 0 0 -1.8081 -1.2482 0.0000 C 0 0 -1.8141 -0.4228 0.0000 C 0 0 -1.2449 -0.0889 0.0000 O 0 0 -2.5316 -0.0148 0.0000 N 0 0 -2.5375 0.8106 0.0000 C 0 0 -3.2551 1.2186 0.0000 C 0 0 -3.2623 2.0436 0.0000 C 0 0 -3.9802 2.4499 0.0000 C 0 0 -4.6911 2.0313 0.0000 C 0 0 -5.2654 2.3564 0.0000 F 0 0 -4.6840 1.2063 0.0000 C 0 0 -3.9660 0.8000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 24 30 1 0 M END > 27139825 > 1 $$$$ SciTegic03261213302D 27 29 0 0 1 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.6586 -2.1556 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -0.5214 -1.3222 0.0000 C 0 0 -1.8082 -1.2481 0.0000 C 0 0 -1.8142 -0.4228 0.0000 C 0 0 -1.2450 -0.0888 0.0000 O 0 0 -2.5317 -0.0147 0.0000 N 0 0 -2.5389 0.8103 0.0000 C 0 0 -3.2569 1.2166 0.0000 C 0 0 -3.9678 0.7980 0.0000 C 0 0 -3.9606 -0.0270 0.0000 C 0 0 -3.2426 -0.4333 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 22 27 1 0 M END > 27139831 > 1 $$$$ SciTegic03261213302D 28 30 0 0 1 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2382 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0847 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.6585 -2.1557 0.0000 O 0 0 -1.0906 -1.6563 0.0000 N 0 0 -0.5214 -1.3223 0.0000 C 0 0 -1.8081 -1.2482 0.0000 C 0 0 -1.8141 -0.4228 0.0000 C 0 0 -1.2449 -0.0889 0.0000 O 0 0 -2.5316 -0.0148 0.0000 N 0 0 -2.5375 0.8106 0.0000 C 0 0 -3.2551 1.2186 0.0000 C 0 0 -3.2623 2.0436 0.0000 C 0 0 -3.9802 2.4499 0.0000 C 0 0 -4.6911 2.0313 0.0000 C 0 0 -4.6840 1.2063 0.0000 C 0 0 -3.9660 0.8000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 M END > 27139837 > 1 $$$$ SciTegic03261213302D 29 31 0 0 1 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2382 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0847 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.6585 -2.1557 0.0000 O 0 0 -1.0906 -1.6563 0.0000 N 0 0 -0.5214 -1.3223 0.0000 C 0 0 -1.8081 -1.2482 0.0000 C 0 0 -1.8141 -0.4228 0.0000 C 0 0 -1.2449 -0.0889 0.0000 O 0 0 -2.5316 -0.0148 0.0000 N 0 0 -2.5375 0.8106 0.0000 C 0 0 -3.2551 1.2186 0.0000 C 0 0 -3.9660 0.8000 0.0000 C 0 0 -4.6840 1.2063 0.0000 C 0 0 -4.6911 2.0313 0.0000 C 0 0 -3.9802 2.4499 0.0000 C 0 0 -3.2623 2.0436 0.0000 C 0 0 -2.6935 2.3785 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 28 29 1 0 M END > 27139839 > 1 $$$$ SciTegic03261213302D 29 31 0 0 1 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2382 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0847 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.6585 -2.1557 0.0000 O 0 0 -1.0906 -1.6563 0.0000 N 0 0 -0.5214 -1.3223 0.0000 C 0 0 -1.8081 -1.2482 0.0000 C 0 0 -1.8141 -0.4228 0.0000 C 0 0 -1.2449 -0.0889 0.0000 O 0 0 -2.5316 -0.0148 0.0000 N 0 0 -2.5375 0.8106 0.0000 C 0 0 -3.2551 1.2186 0.0000 C 0 0 -3.2623 2.0436 0.0000 C 0 0 -3.9802 2.4499 0.0000 C 0 0 -4.6911 2.0313 0.0000 C 0 0 -5.2655 2.3564 0.0000 Cl 0 0 -4.6840 1.2063 0.0000 C 0 0 -3.9660 0.8000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 23 29 1 0 M END > 27139841 > 1 $$$$ SciTegic03261213302D 28 30 0 0 1 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.6586 -2.1556 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -0.5214 -1.3223 0.0000 C 0 0 -1.8082 -1.2481 0.0000 C 0 0 -1.8142 -0.4228 0.0000 C 0 0 -1.2449 -0.0888 0.0000 O 0 0 -2.5317 -0.0147 0.0000 N 0 0 -2.5377 0.8107 0.0000 C 0 0 -3.2828 1.1739 0.0000 C 0 0 -3.4706 1.9773 0.0000 C 0 0 -2.9595 2.6250 0.0000 C 0 0 -2.1345 2.6292 0.0000 C 0 0 -1.6169 1.9868 0.0000 C 0 0 -1.7963 1.1816 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 22 28 1 0 M END > 27139843 > 1 $$$$ SciTegic03261213302D 26 27 0 0 1 0 999 V2000 2.7533 -4.8785 0.0000 C 0 0 2.1073 -4.7448 0.0000 C 0 0 1.6687 -5.2375 0.0000 C 0 0 1.8482 -3.9629 0.0000 N 0 0 2.3295 -3.2914 0.0000 N 0 0 1.8485 -2.6398 0.0000 N 0 0 1.0666 -2.8902 0.0000 C 0 0 0.3550 -2.4691 0.0000 C 0 0 -0.3668 -2.8899 0.0000 C 0 0 -0.3670 -3.7118 0.0000 C 0 0 0.3546 -4.1329 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 -1.0840 -2.4819 0.0000 S 0 0 -1.6530 -2.8157 0.0000 O 0 0 -1.6577 -2.1561 0.0000 O 0 0 -1.0899 -1.6568 0.0000 N 0 0 -0.5209 -1.3230 0.0000 C 0 0 -1.8072 -1.2489 0.0000 C 0 0 -1.8132 -0.4239 0.0000 C 0 0 -1.2440 -0.0901 0.0000 O 0 0 -2.5305 -0.0160 0.0000 N 0 0 -2.5364 0.8091 0.0000 C 0 0 -3.2535 1.2169 0.0000 C 0 0 -3.2595 2.0421 0.0000 N 0 0 -3.8330 2.3682 0.0000 C 0 0 -2.6904 2.3758 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 M END > 27139845 > 1 $$$$ SciTegic03261213302D 27 29 0 0 1 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.6586 -2.1556 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -0.5214 -1.3222 0.0000 C 0 0 -1.8083 -1.2481 0.0000 C 0 0 -1.8142 -0.4227 0.0000 C 0 0 -1.2450 -0.0887 0.0000 O 0 0 -2.5318 -0.0146 0.0000 N 0 0 -2.5378 0.8108 0.0000 C 0 0 -3.2553 1.2188 0.0000 C 0 0 -3.3382 2.0326 0.0000 O 0 0 -4.1465 2.1971 0.0000 C 0 0 -4.5529 1.4791 0.0000 C 0 0 -3.9956 0.8708 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 23 27 2 0 M END > 27139847 > 1 $$$$ SciTegic03261213302D 27 29 0 0 1 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.6586 -2.1556 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -0.5214 -1.3223 0.0000 C 0 0 -1.8082 -1.2482 0.0000 C 0 0 -1.8142 -0.4228 0.0000 C 0 0 -1.2449 -0.0888 0.0000 O 0 0 -2.5317 -0.0147 0.0000 N 0 0 -2.4851 0.8129 0.0000 C 0 0 -3.0946 1.3689 0.0000 C 0 0 -3.9094 1.2390 0.0000 C 0 0 -4.3156 0.5210 0.0000 C 0 0 -4.0077 -0.2444 0.0000 C 0 0 -3.2173 -0.4808 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 21 27 1 0 M END > 27139849 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 2.7563 -4.8810 0.0000 C 0 0 2.1093 -4.7471 0.0000 C 0 0 1.6698 -5.2406 0.0000 C 0 0 1.8497 -3.9640 0.0000 N 0 0 2.3317 -3.2914 0.0000 N 0 0 1.8500 -2.6387 0.0000 N 0 0 1.0668 -2.8895 0.0000 C 0 0 0.3541 -2.4677 0.0000 C 0 0 -0.3689 -2.8892 0.0000 C 0 0 -0.3690 -3.7125 0.0000 C 0 0 0.3537 -4.1343 0.0000 C 0 0 1.0667 -3.7128 0.0000 C 0 0 -1.0872 -2.4806 0.0000 S 0 0 -1.6571 -2.8150 0.0000 O 0 0 -1.6618 -2.1543 0.0000 O 0 0 -1.0931 -1.6542 0.0000 N 0 0 -0.5232 -1.3199 0.0000 C 0 0 -1.8116 -1.2457 0.0000 C 0 0 -1.8175 -0.4192 0.0000 C 0 0 -1.2475 -0.0849 0.0000 O 0 0 -2.5360 -0.0107 0.0000 N 0 0 -3.2790 -0.3579 0.0000 C 0 0 -3.8251 0.2421 0.0000 C 0 0 -3.4261 0.9611 0.0000 C 0 0 -3.7007 1.7426 0.0000 C 0 0 -3.1462 2.3693 0.0000 C 0 0 -2.3387 2.2087 0.0000 C 0 0 -2.0661 1.4175 0.0000 C 0 0 -2.6188 0.8005 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 M END > 27139851 > 1 $$$$ SciTegic03261213302D 29 31 0 0 1 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.6586 -2.1556 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -0.5214 -1.3222 0.0000 C 0 0 -1.8082 -1.2481 0.0000 C 0 0 -1.8142 -0.4228 0.0000 C 0 0 -1.2450 -0.0888 0.0000 O 0 0 -2.5317 -0.0147 0.0000 N 0 0 -2.5389 0.8103 0.0000 C 0 0 -3.2569 1.2166 0.0000 C 0 0 -3.9678 0.7980 0.0000 C 0 0 -3.9606 -0.0270 0.0000 C 0 0 -3.2426 -0.4333 0.0000 C 0 0 -4.6870 1.2030 0.0000 C 0 0 -5.2552 0.8674 0.0000 O 0 0 -4.6938 1.8630 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 21 26 1 0 24 27 1 0 27 28 2 0 27 29 1 0 M END > 27139853 > 1 $$$$ SciTegic03261213302D 30 32 0 0 1 0 999 V2000 -5.9663 -8.7161 0.0000 C 0 0 -5.3974 -9.0506 0.0000 O 0 0 -4.6791 -8.6439 0.0000 C 0 0 -3.9673 -9.0608 0.0000 C 0 0 -3.2503 -8.6530 0.0000 C 0 0 -3.2449 -7.8280 0.0000 C 0 0 -2.5283 -7.4183 0.0000 C 0 0 -2.5243 -6.5929 0.0000 N 0 0 -1.8077 -6.1833 0.0000 C 0 0 -1.2376 -6.5159 0.0000 O 0 0 -1.8035 -5.3579 0.0000 C 0 0 -1.0869 -4.9482 0.0000 N 0 0 -0.5170 -5.2809 0.0000 C 0 0 -1.0829 -4.1228 0.0000 S 0 0 -1.6529 -3.7902 0.0000 O 0 0 -1.6559 -4.4500 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1046 -1.8520 0.0000 C 0 0 2.7505 -1.7167 0.0000 C 0 0 1.6645 -1.3601 0.0000 C 0 0 -3.9568 -7.4109 0.0000 C 0 0 -4.6738 -7.8189 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 6 29 1 0 29 30 2 0 3 30 1 0 M END > 27139855 > 1 $$$$ SciTegic03261213302D 29 31 0 0 1 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2382 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0847 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.6585 -2.1557 0.0000 O 0 0 -1.0906 -1.6563 0.0000 N 0 0 -0.5214 -1.3223 0.0000 C 0 0 -1.8081 -1.2482 0.0000 C 0 0 -1.8141 -0.4228 0.0000 C 0 0 -1.2449 -0.0889 0.0000 O 0 0 -2.5316 -0.0148 0.0000 N 0 0 -2.5375 0.8106 0.0000 C 0 0 -3.2551 1.2186 0.0000 C 0 0 -3.2623 2.0436 0.0000 C 0 0 -3.9802 2.4499 0.0000 C 0 0 -4.6911 2.0313 0.0000 C 0 0 -5.2655 2.3564 0.0000 C 0 0 -4.6840 1.2063 0.0000 C 0 0 -3.9660 0.8000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 23 29 1 0 M END > 27139859 > 1 $$$$ SciTegic03261213302D 27 29 0 0 1 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.6587 -2.1556 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -0.5214 -1.3222 0.0000 C 0 0 -1.8083 -1.2481 0.0000 C 0 0 -1.8142 -0.4227 0.0000 C 0 0 -1.2450 -0.0887 0.0000 O 0 0 -2.5318 -0.0146 0.0000 N 0 0 -2.5390 0.8104 0.0000 C 0 0 -3.2570 1.2166 0.0000 C 0 0 -3.9679 0.7981 0.0000 C 0 0 -4.5422 1.1231 0.0000 C 0 0 -3.9607 -0.0269 0.0000 C 0 0 -3.2427 -0.4333 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 21 27 1 0 M END > 27139861 > 1 $$$$ SciTegic03261213302D 25 27 0 0 1 0 999 V2000 2.7542 -4.8792 0.0000 C 0 0 2.1079 -4.7455 0.0000 C 0 0 1.6689 -5.2384 0.0000 C 0 0 1.8486 -3.9632 0.0000 N 0 0 2.3301 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8900 0.0000 C 0 0 0.3548 -2.4686 0.0000 C 0 0 -0.3674 -2.8897 0.0000 C 0 0 -0.3676 -3.7120 0.0000 C 0 0 0.3544 -4.1334 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0849 -2.4815 0.0000 S 0 0 -1.6542 -2.8155 0.0000 O 0 0 -1.6589 -2.1556 0.0000 O 0 0 -1.0908 -1.6561 0.0000 N 0 0 -0.5215 -1.3221 0.0000 C 0 0 -1.8085 -1.2480 0.0000 C 0 0 -1.8144 -0.4225 0.0000 C 0 0 -1.2451 -0.0885 0.0000 O 0 0 -2.5321 -0.0144 0.0000 N 0 0 -2.6149 0.7993 0.0000 C 0 0 -3.4233 0.9639 0.0000 C 0 0 -3.8297 0.2460 0.0000 C 0 0 -3.2724 -0.3624 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 21 25 1 0 M END > 27139865 > 1 $$$$ SciTegic03261213302D 29 31 0 0 1 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2382 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0847 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.6585 -2.1557 0.0000 O 0 0 -1.0906 -1.6563 0.0000 N 0 0 -0.5214 -1.3223 0.0000 C 0 0 -1.8081 -1.2482 0.0000 C 0 0 -1.8141 -0.4228 0.0000 C 0 0 -1.2449 -0.0889 0.0000 O 0 0 -2.5316 -0.0148 0.0000 N 0 0 -2.5375 0.8106 0.0000 C 0 0 -1.9684 1.1445 0.0000 C 0 0 -3.2551 1.2186 0.0000 C 0 0 -3.2623 2.0436 0.0000 C 0 0 -3.9802 2.4499 0.0000 C 0 0 -4.6911 2.0313 0.0000 C 0 0 -4.6840 1.2063 0.0000 C 0 0 -3.9660 0.8000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 M END > 27139871 > 1 $$$$ SciTegic03261213302D 26 27 0 0 1 0 999 V2000 -3.8203 -8.9788 0.0000 C 0 0 -3.2475 -8.6515 0.0000 C 0 0 -2.6777 -8.9839 0.0000 C 0 0 -3.2434 -7.8263 0.0000 C 0 0 -2.5271 -7.4169 0.0000 C 0 0 -2.5231 -6.5917 0.0000 N 0 0 -1.8067 -6.1822 0.0000 C 0 0 -1.2368 -6.5147 0.0000 O 0 0 -1.8026 -5.3572 0.0000 C 0 0 -1.0862 -4.9477 0.0000 N 0 0 -0.5164 -5.2802 0.0000 C 0 0 -1.0821 -4.1226 0.0000 S 0 0 -1.6551 -4.4496 0.0000 O 0 0 -1.6519 -3.7901 0.0000 O 0 0 -0.3659 -3.7130 0.0000 C 0 0 -0.3679 -2.8911 0.0000 C 0 0 0.3527 -2.4684 0.0000 C 0 0 1.0655 -2.8876 0.0000 C 0 0 1.0675 -3.7094 0.0000 C 0 0 0.3568 -4.1321 0.0000 C 0 0 1.8499 -3.9581 0.0000 N 0 0 2.3295 -3.3054 0.0000 N 0 0 1.8467 -2.6350 0.0000 N 0 0 2.1041 -1.8525 0.0000 C 0 0 2.7498 -1.7174 0.0000 C 0 0 1.6643 -1.3608 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 18 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 M END > 27139875 > 1 $$$$ SciTegic03261213302D 27 29 0 0 1 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.6587 -2.1556 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -0.5214 -1.3222 0.0000 C 0 0 -1.8083 -1.2481 0.0000 C 0 0 -1.8142 -0.4227 0.0000 C 0 0 -1.2450 -0.0887 0.0000 O 0 0 -2.5318 -0.0146 0.0000 N 0 0 -2.5378 0.8108 0.0000 C 0 0 -3.2553 1.2188 0.0000 C 0 0 -3.3382 2.0326 0.0000 C 0 0 -4.1465 2.1971 0.0000 C 0 0 -4.5529 1.4791 0.0000 C 0 0 -3.9956 0.8708 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 23 27 1 0 M END > 27139877 > 1 $$$$ SciTegic03261213302D 26 28 0 0 1 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.6587 -2.1556 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -0.5214 -1.3222 0.0000 C 0 0 -1.8083 -1.2481 0.0000 C 0 0 -1.8142 -0.4227 0.0000 C 0 0 -1.2450 -0.0887 0.0000 O 0 0 -2.5318 -0.0146 0.0000 N 0 0 -2.5390 0.8104 0.0000 C 0 0 -3.2570 1.2166 0.0000 C 0 0 -3.9679 0.7981 0.0000 O 0 0 -3.9607 -0.0269 0.0000 C 0 0 -3.2427 -0.4333 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 21 26 1 0 M END > 27139879 > 1 $$$$ SciTegic03261213302D 25 26 0 0 1 0 999 V2000 -3.8203 -8.9788 0.0000 C 0 0 -3.2475 -8.6515 0.0000 O 0 0 -3.2434 -7.8263 0.0000 C 0 0 -2.5271 -7.4169 0.0000 C 0 0 -2.5231 -6.5917 0.0000 N 0 0 -1.8067 -6.1822 0.0000 C 0 0 -1.2368 -6.5147 0.0000 O 0 0 -1.8026 -5.3572 0.0000 C 0 0 -1.0862 -4.9477 0.0000 N 0 0 -0.5164 -5.2802 0.0000 C 0 0 -1.0821 -4.1226 0.0000 S 0 0 -1.6519 -3.7901 0.0000 O 0 0 -1.6551 -4.4496 0.0000 O 0 0 -0.3659 -3.7130 0.0000 C 0 0 -0.3679 -2.8911 0.0000 C 0 0 0.3527 -2.4684 0.0000 C 0 0 1.0655 -2.8876 0.0000 C 0 0 1.0675 -3.7094 0.0000 C 0 0 0.3568 -4.1321 0.0000 C 0 0 1.8499 -3.9581 0.0000 N 0 0 2.3295 -3.3054 0.0000 N 0 0 1.8467 -2.6350 0.0000 N 0 0 2.1041 -1.8525 0.0000 C 0 0 2.7498 -1.7174 0.0000 C 0 0 1.6643 -1.3608 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 17 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 M END > 27139883 > 1 $$$$ SciTegic03261213302D 30 32 0 0 1 0 999 V2000 -2.5441 -9.7315 0.0000 C 0 0 -2.5389 -9.0716 0.0000 O 0 0 -3.2503 -8.6530 0.0000 C 0 0 -3.9673 -9.0608 0.0000 C 0 0 -4.6791 -8.6439 0.0000 C 0 0 -4.6738 -7.8189 0.0000 C 0 0 -3.9568 -7.4109 0.0000 C 0 0 -3.2449 -7.8280 0.0000 C 0 0 -2.5283 -7.4183 0.0000 C 0 0 -2.5243 -6.5929 0.0000 N 0 0 -1.8077 -6.1833 0.0000 C 0 0 -1.2376 -6.5159 0.0000 O 0 0 -1.8035 -5.3579 0.0000 C 0 0 -1.0869 -4.9482 0.0000 N 0 0 -0.5170 -5.2809 0.0000 C 0 0 -1.0829 -4.1228 0.0000 S 0 0 -1.6529 -3.7902 0.0000 O 0 0 -1.6559 -4.4500 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1046 -1.8520 0.0000 C 0 0 2.7505 -1.7167 0.0000 C 0 0 1.6645 -1.3601 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 M END > 27139887 > 1 $$$$ SciTegic03261213302D 29 31 0 0 1 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2382 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0847 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.6585 -2.1557 0.0000 O 0 0 -1.0906 -1.6563 0.0000 N 0 0 -0.5214 -1.3223 0.0000 C 0 0 -1.8081 -1.2482 0.0000 C 0 0 -1.8141 -0.4228 0.0000 C 0 0 -1.2449 -0.0889 0.0000 O 0 0 -2.5316 -0.0148 0.0000 N 0 0 -2.5375 0.8106 0.0000 C 0 0 -3.2551 1.2186 0.0000 C 0 0 -3.2623 2.0436 0.0000 C 0 0 -3.9802 2.4499 0.0000 C 0 0 -4.6911 2.0313 0.0000 C 0 0 -5.2655 2.3564 0.0000 F 0 0 -4.6840 1.2063 0.0000 C 0 0 -3.9660 0.8000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 23 29 1 0 M END > 27139889 > 1 $$$$ SciTegic03261213302D 27 29 0 0 1 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.6586 -2.1556 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -0.5214 -1.3223 0.0000 C 0 0 -1.8082 -1.2481 0.0000 C 0 0 -1.8142 -0.4228 0.0000 C 0 0 -1.2449 -0.0888 0.0000 O 0 0 -2.5317 -0.0147 0.0000 N 0 0 -2.5377 0.8107 0.0000 C 0 0 -3.2542 1.2195 0.0000 C 0 0 -3.2585 2.0445 0.0000 C 0 0 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-2.5317 -0.0147 0.0000 N 0 0 -2.5389 0.8103 0.0000 C 0 0 -3.2569 1.2166 0.0000 C 0 0 -3.9678 0.7980 0.0000 C 0 0 -3.9606 -0.0270 0.0000 C 0 0 -3.2426 -0.4333 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 21 26 1 0 M END > 27139897 > 1 $$$$ SciTegic03261213302D 25 26 0 0 1 0 999 V2000 -3.8203 -8.9788 0.0000 C 0 0 -3.2475 -8.6515 0.0000 C 0 0 -3.2434 -7.8263 0.0000 C 0 0 -2.5271 -7.4169 0.0000 C 0 0 -2.5231 -6.5917 0.0000 N 0 0 -1.8067 -6.1822 0.0000 C 0 0 -1.2368 -6.5147 0.0000 O 0 0 -1.8026 -5.3572 0.0000 C 0 0 -1.0862 -4.9477 0.0000 N 0 0 -0.5164 -5.2802 0.0000 C 0 0 -1.0821 -4.1226 0.0000 S 0 0 -1.6519 -3.7901 0.0000 O 0 0 -1.6551 -4.4496 0.0000 O 0 0 -0.3659 -3.7130 0.0000 C 0 0 -0.3679 -2.8911 0.0000 C 0 0 0.3527 -2.4684 0.0000 C 0 0 1.0655 -2.8876 0.0000 C 0 0 1.0675 -3.7094 0.0000 C 0 0 0.3568 -4.1321 0.0000 C 0 0 1.8499 -3.9581 0.0000 N 0 0 2.3295 -3.3054 0.0000 N 0 0 1.8467 -2.6350 0.0000 N 0 0 2.1041 -1.8525 0.0000 C 0 0 2.7498 -1.7174 0.0000 C 0 0 1.6643 -1.3608 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 17 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 M END > 27139899 > 1 $$$$ SciTegic03261213302D 30 32 0 0 1 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.6586 -2.1556 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -0.5214 -1.3223 0.0000 C 0 0 -1.8082 -1.2482 0.0000 C 0 0 -1.8142 -0.4228 0.0000 C 0 0 -1.2449 -0.0888 0.0000 O 0 0 -2.5317 -0.0147 0.0000 N 0 0 -2.5377 0.8107 0.0000 C 0 0 -3.2552 1.2187 0.0000 C 0 0 -3.2611 2.0441 0.0000 N 0 0 -4.0063 2.4074 0.0000 C 0 0 -4.1940 3.2107 0.0000 C 0 0 -3.6830 3.8584 0.0000 C 0 0 -2.8580 3.8626 0.0000 C 0 0 -2.3403 3.2203 0.0000 C 0 0 -2.5198 2.4151 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 24 30 1 0 M END > 27139907 > 1 $$$$ SciTegic03261213302D 28 30 0 0 1 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.6586 -2.1556 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -0.5214 -1.3223 0.0000 C 0 0 -1.8082 -1.2482 0.0000 C 0 0 -1.8142 -0.4228 0.0000 C 0 0 -1.2449 -0.0888 0.0000 O 0 0 -2.5317 -0.0147 0.0000 N 0 0 -2.5377 0.8107 0.0000 C 0 0 -3.2552 1.2187 0.0000 C 0 0 -3.2611 2.0441 0.0000 N 0 0 -3.9310 2.5136 0.0000 C 0 0 -3.6801 3.2994 0.0000 C 0 0 -2.8551 3.3037 0.0000 C 0 0 -2.5961 2.5205 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 24 28 1 0 M END > 27139909 > 1 $$$$ SciTegic03261213302D 28 30 0 0 1 0 999 V2000 3.8220 -5.8300 0.0000 C 0 0 3.1757 -5.6961 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0847 -2.4817 0.0000 S 0 0 -1.6539 -2.8155 0.0000 O 0 0 -1.6585 -2.1557 0.0000 O 0 0 -1.0906 -1.6563 0.0000 N 0 0 -0.5213 -1.3223 0.0000 C 0 0 -1.8081 -1.2482 0.0000 C 0 0 -1.8141 -0.4229 0.0000 C 0 0 -1.2448 -0.0889 0.0000 O 0 0 -2.5316 -0.0148 0.0000 N 0 0 -2.4849 0.8127 0.0000 C 0 0 -3.0945 1.3687 0.0000 C 0 0 -3.9091 1.2388 0.0000 C 0 0 -4.3155 0.5209 0.0000 C 0 0 -4.0075 -0.2445 0.0000 C 0 0 -3.2171 -0.4809 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 22 28 1 0 M END > 27139933 > 1 $$$$ SciTegic03261213302D 26 28 0 0 1 0 999 V2000 3.8221 -5.8302 0.0000 C 0 0 3.1758 -5.6963 0.0000 O 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.6586 -2.1556 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -0.5214 -1.3222 0.0000 C 0 0 -1.8083 -1.2481 0.0000 C 0 0 -1.8142 -0.4227 0.0000 C 0 0 -1.2450 -0.0887 0.0000 O 0 0 -2.5318 -0.0146 0.0000 N 0 0 -2.6147 0.7991 0.0000 C 0 0 -3.4230 0.9637 0.0000 C 0 0 -3.8294 0.2458 0.0000 C 0 0 -3.2721 -0.3626 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 22 26 1 0 M END > 27139939 > 1 $$$$ SciTegic03261213302D 25 26 0 0 1 0 999 V2000 3.8209 -5.8291 0.0000 C 0 0 3.1749 -5.6954 0.0000 O 0 0 2.9153 -4.9121 0.0000 C 0 0 2.1073 -4.7448 0.0000 C 0 0 1.8482 -3.9629 0.0000 N 0 0 2.3295 -3.2914 0.0000 N 0 0 1.8485 -2.6398 0.0000 N 0 0 1.0666 -2.8902 0.0000 C 0 0 0.3550 -2.4691 0.0000 C 0 0 -0.3668 -2.8899 0.0000 C 0 0 -0.3670 -3.7118 0.0000 C 0 0 0.3546 -4.1329 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 -1.0840 -2.4819 0.0000 S 0 0 -1.6530 -2.8157 0.0000 O 0 0 -1.6577 -2.1561 0.0000 O 0 0 -1.0899 -1.6568 0.0000 N 0 0 -0.5209 -1.3230 0.0000 C 0 0 -1.8072 -1.2489 0.0000 C 0 0 -1.8132 -0.4239 0.0000 C 0 0 -1.2440 -0.0901 0.0000 O 0 0 -2.5305 -0.0160 0.0000 N 0 0 -2.5364 0.8091 0.0000 C 0 0 -3.1098 1.1352 0.0000 C 0 0 -1.9672 1.1429 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 M END > 27139941 > 1 $$$$ SciTegic03261213302D 27 29 0 0 1 0 999 V2000 3.8209 -5.8291 0.0000 C 0 0 3.1749 -5.6954 0.0000 O 0 0 2.9153 -4.9121 0.0000 C 0 0 2.1073 -4.7448 0.0000 C 0 0 1.8482 -3.9629 0.0000 N 0 0 2.3295 -3.2914 0.0000 N 0 0 1.8485 -2.6398 0.0000 N 0 0 1.0666 -2.8902 0.0000 C 0 0 0.3550 -2.4691 0.0000 C 0 0 -0.3668 -2.8899 0.0000 C 0 0 -0.3670 -3.7118 0.0000 C 0 0 0.3546 -4.1329 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 -1.0840 -2.4819 0.0000 S 0 0 -1.6530 -2.8157 0.0000 O 0 0 -1.6577 -2.1561 0.0000 O 0 0 -1.0899 -1.6568 0.0000 N 0 0 -0.5209 -1.3230 0.0000 C 0 0 -1.8072 -1.2489 0.0000 C 0 0 -1.8132 -0.4239 0.0000 C 0 0 -1.2440 -0.0901 0.0000 O 0 0 -2.5305 -0.0160 0.0000 N 0 0 -2.5376 0.8086 0.0000 C 0 0 -3.2552 1.2148 0.0000 C 0 0 -3.9659 0.7964 0.0000 O 0 0 -3.9587 -0.0283 0.0000 C 0 0 -3.2410 -0.4344 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 22 27 1 0 M END > 27139947 > 1 $$$$ SciTegic03261213302D 28 30 0 0 1 0 999 V2000 3.8220 -5.8301 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.6586 -2.1556 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -0.5214 -1.3223 0.0000 C 0 0 -1.8082 -1.2482 0.0000 C 0 0 -1.8142 -0.4228 0.0000 C 0 0 -1.2449 -0.0888 0.0000 O 0 0 -2.5317 -0.0147 0.0000 N 0 0 -2.5377 0.8107 0.0000 C 0 0 -3.2542 1.2195 0.0000 C 0 0 -3.2585 2.0445 0.0000 C 0 0 -2.5462 2.4607 0.0000 C 0 0 -1.8296 2.0519 0.0000 C 0 0 -1.8254 1.2269 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 23 28 1 0 M END > 27139951 > 1 $$$$ SciTegic03261213302D 27 29 0 0 1 0 999 V2000 3.8219 -5.8301 0.0000 C 0 0 3.1757 -5.6962 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0847 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.6585 -2.1557 0.0000 O 0 0 -1.0906 -1.6563 0.0000 N 0 0 -0.5214 -1.3223 0.0000 C 0 0 -1.8081 -1.2482 0.0000 C 0 0 -1.8141 -0.4228 0.0000 C 0 0 -1.2449 -0.0889 0.0000 O 0 0 -2.5316 -0.0148 0.0000 N 0 0 -2.5387 0.8102 0.0000 C 0 0 -3.2568 1.2164 0.0000 C 0 0 -3.9676 0.7979 0.0000 C 0 0 -3.9605 -0.0271 0.0000 C 0 0 -3.2425 -0.4334 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 22 27 1 0 M END > 27139953 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0829 -2.4785 0.0000 C 0 0 -1.8256 -2.8216 0.0000 N 0 0 -2.3788 -2.2097 0.0000 O 0 0 -1.9679 -1.4943 0.0000 C 0 0 -2.3030 -0.7415 0.0000 C 0 0 -1.8183 -0.0734 0.0000 N 0 0 -2.1540 0.6807 0.0000 C 0 0 -2.8104 0.7494 0.0000 O 0 0 -1.6692 1.3488 0.0000 C 0 0 -2.0037 2.1029 0.0000 C 0 0 -1.5178 2.7697 0.0000 C 0 0 -0.6974 2.6822 0.0000 C 0 0 -0.3630 1.9282 0.0000 C 0 0 -0.8489 1.2614 0.0000 C 0 0 -1.1605 -1.6642 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 14 25 2 0 11 25 1 0 M END > 27188007 > 1 $$$$ SciTegic03261213302D 32 36 0 0 0 0 999 V2000 2.0556 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0829 -2.4785 0.0000 C 0 0 -1.8255 -2.8216 0.0000 N 0 0 -2.3788 -2.2097 0.0000 O 0 0 -1.9678 -1.4944 0.0000 C 0 0 -2.3029 -0.7416 0.0000 C 0 0 -1.8182 -0.0735 0.0000 N 0 0 -2.1539 0.6806 0.0000 C 0 0 -2.8103 0.7493 0.0000 O 0 0 -1.6691 1.3487 0.0000 C 0 0 -2.0050 2.1027 0.0000 C 0 0 -1.5214 2.7711 0.0000 C 0 0 -1.8584 3.5242 0.0000 C 0 0 -2.6791 3.6087 0.0000 C 0 0 -3.1626 2.9403 0.0000 C 0 0 -2.8255 2.1873 0.0000 C 0 0 -0.8482 1.2627 0.0000 C 0 0 -0.3626 1.9296 0.0000 C 0 0 0.4578 1.8425 0.0000 C 0 0 0.7925 1.0885 0.0000 C 0 0 0.3070 0.4216 0.0000 C 0 0 -0.5134 0.5086 0.0000 C 0 0 -1.1604 -1.6642 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 19 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 26 31 1 0 14 32 2 0 11 32 1 0 M END > 27188009 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 -4.7401 -4.0015 0.0000 C 0 0 -4.3514 -3.4682 0.0000 C 0 0 -4.6192 -2.8649 0.0000 O 0 0 -3.5307 -3.5559 0.0000 N 0 0 -3.1957 -4.3104 0.0000 C 0 0 -2.3764 -4.3980 0.0000 C 0 0 -1.9637 -5.1124 0.0000 O 0 0 -1.1567 -4.9406 0.0000 N 0 0 -1.0811 -4.1261 0.0000 C 0 0 -1.8245 -3.7847 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 6 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 14 19 1 0 19 20 1 0 M END > 27188011 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -5.6189 -0.6004 0.0000 C 0 0 -5.3524 -1.2042 0.0000 C 0 0 -5.8394 -1.8700 0.0000 C 0 0 -5.5063 -2.6247 0.0000 C 0 0 -4.6861 -2.7137 0.0000 C 0 0 -4.1990 -2.0478 0.0000 C 0 0 -4.5322 -1.2930 0.0000 C 0 0 -4.3512 -3.4682 0.0000 C 0 0 -4.7399 -4.0015 0.0000 O 0 0 -3.5305 -3.5559 0.0000 N 0 0 -3.1956 -4.3104 0.0000 C 0 0 -2.3762 -4.3979 0.0000 C 0 0 -1.9636 -5.1123 0.0000 O 0 0 -1.1566 -4.9405 0.0000 N 0 0 -1.0811 -4.1260 0.0000 C 0 0 -1.8244 -3.7847 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 12 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 M END > 27188013 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 2.0556 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0829 -2.4785 0.0000 C 0 0 -1.8255 -2.8216 0.0000 N 0 0 -2.3787 -2.2097 0.0000 O 0 0 -1.9678 -1.4944 0.0000 C 0 0 -2.3029 -0.7416 0.0000 C 0 0 -1.8181 -0.0735 0.0000 N 0 0 -2.1539 0.6806 0.0000 C 0 0 -2.8103 0.7493 0.0000 O 0 0 -1.6691 1.3487 0.0000 C 0 0 -2.0049 2.1027 0.0000 C 0 0 -1.5214 2.7711 0.0000 C 0 0 -1.8584 3.5241 0.0000 C 0 0 -2.6790 3.6087 0.0000 C 0 0 -3.1626 2.9403 0.0000 C 0 0 -2.8255 2.1873 0.0000 C 0 0 -1.1604 -1.6642 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 14 26 2 0 11 26 1 0 M END > 27188015 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 -3.5843 -4.8437 0.0000 C 0 0 -3.1956 -4.3104 0.0000 C 0 0 -3.5305 -3.5559 0.0000 N 0 0 -4.3512 -3.4682 0.0000 C 0 0 -4.7399 -4.0015 0.0000 O 0 0 -4.6861 -2.7137 0.0000 C 0 0 -5.5063 -2.6247 0.0000 C 0 0 -5.8394 -1.8700 0.0000 C 0 0 -5.3524 -1.2042 0.0000 C 0 0 -4.5322 -1.2930 0.0000 C 0 0 -4.1990 -2.0478 0.0000 C 0 0 -2.3762 -4.3979 0.0000 C 0 0 -1.9636 -5.1123 0.0000 O 0 0 -1.1566 -4.9405 0.0000 N 0 0 -1.0811 -4.1260 0.0000 C 0 0 -1.8244 -3.7847 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 2 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 12 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 M END > 27188017 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0829 -2.4785 0.0000 C 0 0 -1.8256 -2.8216 0.0000 N 0 0 -2.3788 -2.2096 0.0000 O 0 0 -1.9679 -1.4943 0.0000 C 0 0 -2.3030 -0.7415 0.0000 C 0 0 -1.8183 -0.0734 0.0000 N 0 0 -2.1540 0.6807 0.0000 C 0 0 -2.8104 0.7494 0.0000 O 0 0 -1.6692 1.3488 0.0000 C 0 0 -2.0037 2.1029 0.0000 C 0 0 -1.5178 2.7697 0.0000 C 0 0 -0.6974 2.6823 0.0000 C 0 0 -0.3630 1.9282 0.0000 C 0 0 -0.8489 1.2615 0.0000 C 0 0 -1.1605 -1.6642 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 15 26 2 0 12 26 1 0 M END > 27188019 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0829 -2.4785 0.0000 C 0 0 -1.8255 -2.8216 0.0000 N 0 0 -2.3788 -2.2097 0.0000 O 0 0 -1.9678 -1.4944 0.0000 C 0 0 -2.3029 -0.7416 0.0000 C 0 0 -1.8182 -0.0735 0.0000 N 0 0 -2.1539 0.6806 0.0000 C 0 0 -2.8103 0.7493 0.0000 O 0 0 -1.6691 1.3487 0.0000 C 0 0 -2.0050 2.1027 0.0000 C 0 0 -1.5214 2.7711 0.0000 C 0 0 -1.8584 3.5242 0.0000 C 0 0 -2.6791 3.6087 0.0000 C 0 0 -2.9488 4.2111 0.0000 Cl 0 0 -3.1626 2.9403 0.0000 C 0 0 -2.8255 2.1873 0.0000 C 0 0 -1.1604 -1.6642 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 21 27 1 0 15 28 2 0 12 28 1 0 M END > 27188021 > 1 $$$$ SciTegic03261213302D 28 32 0 0 1 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0829 -2.4785 0.0000 C 0 0 -1.8256 -2.8216 0.0000 N 0 0 -2.3788 -2.2097 0.0000 O 0 0 -1.9679 -1.4943 0.0000 C 0 0 -1.1605 -1.6642 0.0000 N 0 0 -2.3051 -0.7410 0.0000 C 0 0 -3.0903 -0.5209 0.0000 C 0 0 -3.1138 0.3038 0.0000 N 0 0 -2.3367 0.5810 0.0000 C 0 0 -2.1508 1.2142 0.0000 O 0 0 -1.8330 -0.0724 0.0000 C 0 0 -3.7951 0.7697 0.0000 C 0 0 -4.5608 0.4703 0.0000 C 0 0 -5.2049 0.9860 0.0000 C 0 0 -5.0803 1.8014 0.0000 C 0 0 -4.3118 2.1014 0.0000 C 0 0 -3.6678 1.5858 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 12 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 17 22 1 0 19 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 M END > 27188023 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0829 -2.4785 0.0000 C 0 0 -1.8255 -2.8216 0.0000 N 0 0 -2.3788 -2.2097 0.0000 O 0 0 -1.9678 -1.4944 0.0000 C 0 0 -2.3029 -0.7416 0.0000 C 0 0 -1.8182 -0.0735 0.0000 N 0 0 -2.1539 0.6806 0.0000 C 0 0 -2.8103 0.7493 0.0000 O 0 0 -1.6691 1.3487 0.0000 C 0 0 -2.0050 2.1027 0.0000 C 0 0 -1.5214 2.7711 0.0000 C 0 0 -1.8584 3.5242 0.0000 C 0 0 -2.6791 3.6087 0.0000 C 0 0 -3.1626 2.9403 0.0000 C 0 0 -2.8255 2.1873 0.0000 C 0 0 -1.1604 -1.6642 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 15 27 2 0 12 27 1 0 M END > 27188025 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0829 -2.4785 0.0000 C 0 0 -1.8256 -2.8216 0.0000 N 0 0 -2.3788 -2.2097 0.0000 O 0 0 -1.9679 -1.4943 0.0000 C 0 0 -2.3030 -0.7415 0.0000 C 0 0 -1.8183 -0.0734 0.0000 N 0 0 -2.1540 0.6807 0.0000 C 0 0 -2.8104 0.7494 0.0000 O 0 0 -1.6692 1.3488 0.0000 C 0 0 -2.0037 2.1029 0.0000 C 0 0 -1.5178 2.7697 0.0000 C 0 0 -0.6974 2.6822 0.0000 C 0 0 -0.3630 1.9282 0.0000 C 0 0 -0.8489 1.2614 0.0000 C 0 0 -1.1605 -1.6642 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 16 27 2 0 13 27 1 0 M END > 27188027 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0829 -2.4785 0.0000 C 0 0 -1.8256 -2.8216 0.0000 N 0 0 -2.3788 -2.2096 0.0000 O 0 0 -1.9679 -1.4943 0.0000 C 0 0 -2.3030 -0.7415 0.0000 C 0 0 -1.8183 -0.0734 0.0000 N 0 0 -2.1540 0.6807 0.0000 C 0 0 -2.8104 0.7494 0.0000 O 0 0 -1.6692 1.3488 0.0000 C 0 0 -2.0037 2.1029 0.0000 C 0 0 -1.5178 2.7697 0.0000 C 0 0 -0.6974 2.6823 0.0000 C 0 0 -0.3088 3.2158 0.0000 C 0 0 -0.3630 1.9282 0.0000 C 0 0 -0.8489 1.2615 0.0000 C 0 0 -1.1605 -1.6642 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 21 27 1 0 16 28 2 0 13 28 1 0 M END > 27188029 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 3.1237 -5.5391 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0829 -2.4785 0.0000 C 0 0 -1.8255 -2.8216 0.0000 N 0 0 -2.3787 -2.2097 0.0000 O 0 0 -1.9678 -1.4944 0.0000 C 0 0 -2.3029 -0.7416 0.0000 C 0 0 -1.8181 -0.0735 0.0000 N 0 0 -2.1539 0.6806 0.0000 C 0 0 -2.8103 0.7493 0.0000 O 0 0 -1.6691 1.3487 0.0000 C 0 0 -2.0049 2.1027 0.0000 C 0 0 -1.5214 2.7711 0.0000 C 0 0 -1.8584 3.5241 0.0000 C 0 0 -2.6790 3.6087 0.0000 C 0 0 -3.1626 2.9403 0.0000 C 0 0 -2.8255 2.1873 0.0000 C 0 0 -1.1604 -1.6642 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 16 28 2 0 13 28 1 0 M END > 27188031 > 1 $$$$ SciTegic03261213302D 28 31 0 0 1 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0829 -2.4785 0.0000 C 0 0 -1.8256 -2.8216 0.0000 N 0 0 -2.3788 -2.2096 0.0000 O 0 0 -1.9679 -1.4943 0.0000 C 0 0 -1.1605 -1.6642 0.0000 N 0 0 -2.3030 -0.7415 0.0000 C 0 0 -2.9594 -0.6727 0.0000 C 0 0 -1.8183 -0.0734 0.0000 N 0 0 -2.1540 0.6807 0.0000 C 0 0 -2.8104 0.7494 0.0000 O 0 0 -1.6692 1.3488 0.0000 C 0 0 -2.0037 2.1029 0.0000 C 0 0 -1.5178 2.7697 0.0000 C 0 0 -0.6974 2.6823 0.0000 C 0 0 -0.3630 1.9282 0.0000 C 0 0 -0.8489 1.2615 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 13 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 M END > 27188033 > 1 $$$$ SciTegic03261213302D 31 35 0 0 0 0 999 V2000 -7.8045 -2.3850 0.0000 Cl 0 0 -7.1480 -2.4539 0.0000 C 0 0 -6.6632 -1.7863 0.0000 C 0 0 -5.8427 -1.8723 0.0000 C 0 0 -5.5070 -2.6259 0.0000 C 0 0 -4.6862 -2.7137 0.0000 C 0 0 -4.3514 -3.4682 0.0000 C 0 0 -4.7401 -4.0015 0.0000 O 0 0 -3.5306 -3.5559 0.0000 N 0 0 -3.1957 -4.3104 0.0000 C 0 0 -2.3763 -4.3980 0.0000 C 0 0 -1.9636 -5.1124 0.0000 O 0 0 -1.1567 -4.9406 0.0000 N 0 0 -1.0811 -4.1260 0.0000 C 0 0 -1.8245 -3.7847 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5337 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 -5.9918 -3.2935 0.0000 C 0 0 -6.8123 -3.2074 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 11 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 25 29 1 0 5 30 1 0 30 31 2 0 2 31 1 0 M END > 27188037 > 1 $$$$ SciTegic03261213302D 30 34 0 0 0 0 999 V2000 -5.6191 -0.6004 0.0000 C 0 0 -5.3525 -1.2041 0.0000 C 0 0 -5.8395 -1.8700 0.0000 C 0 0 -5.5064 -2.6247 0.0000 C 0 0 -4.6862 -2.7137 0.0000 C 0 0 -4.1992 -2.0478 0.0000 C 0 0 -4.5324 -1.2930 0.0000 C 0 0 -4.3514 -3.4682 0.0000 C 0 0 -4.7401 -4.0015 0.0000 O 0 0 -3.5306 -3.5559 0.0000 N 0 0 -3.1957 -4.3104 0.0000 C 0 0 -2.3763 -4.3980 0.0000 C 0 0 -1.9636 -5.1124 0.0000 O 0 0 -1.1567 -4.9406 0.0000 N 0 0 -1.0811 -4.1260 0.0000 C 0 0 -1.8245 -3.7847 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5337 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 12 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 26 30 1 0 M END > 27188039 > 1 $$$$ SciTegic03261213302D 30 34 0 0 0 0 999 V2000 -4.7401 -4.0015 0.0000 O 0 0 -4.3514 -3.4682 0.0000 C 0 0 -4.6862 -2.7137 0.0000 C 0 0 -5.5070 -2.6259 0.0000 C 0 0 -5.8427 -1.8723 0.0000 C 0 0 -6.6632 -1.7863 0.0000 C 0 0 -7.1480 -2.4539 0.0000 C 0 0 -6.8123 -3.2074 0.0000 C 0 0 -5.9917 -3.2935 0.0000 C 0 0 -3.5306 -3.5559 0.0000 N 0 0 -3.1957 -4.3104 0.0000 C 0 0 -2.3763 -4.3980 0.0000 C 0 0 -1.9636 -5.1124 0.0000 O 0 0 -1.1567 -4.9406 0.0000 N 0 0 -1.0811 -4.1260 0.0000 C 0 0 -1.8245 -3.7847 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5337 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 12 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 26 30 1 0 M END > 27188041 > 1 $$$$ SciTegic03261213302D 30 34 0 0 1 0 999 V2000 -3.5845 -4.8438 0.0000 C 0 0 -3.1957 -4.3104 0.0000 C 0 0 -3.5306 -3.5559 0.0000 N 0 0 -4.3514 -3.4682 0.0000 C 0 0 -4.7401 -4.0015 0.0000 O 0 0 -4.6862 -2.7137 0.0000 C 0 0 -5.5064 -2.6247 0.0000 C 0 0 -5.8395 -1.8700 0.0000 C 0 0 -5.3525 -1.2041 0.0000 C 0 0 -4.5324 -1.2930 0.0000 C 0 0 -4.1992 -2.0478 0.0000 C 0 0 -2.3763 -4.3980 0.0000 C 0 0 -1.9636 -5.1124 0.0000 O 0 0 -1.1567 -4.9406 0.0000 N 0 0 -1.0811 -4.1260 0.0000 C 0 0 -1.8245 -3.7847 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5337 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 2 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 12 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 26 30 1 0 M END > 27188043 > 1 $$$$ SciTegic03261213302D 26 30 0 0 0 0 999 V2000 2.9770 -5.7432 0.0000 C 0 0 2.2167 -6.0634 0.0000 C 0 0 1.6771 -5.4393 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9073 -4.9211 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0829 -2.4784 0.0000 C 0 0 -1.8256 -2.8216 0.0000 N 0 0 -2.3789 -2.2096 0.0000 O 0 0 -1.9679 -1.4943 0.0000 C 0 0 -2.3031 -0.7415 0.0000 C 0 0 -1.8184 -0.0734 0.0000 C 0 0 -2.1540 0.6807 0.0000 C 0 0 -1.7381 1.3851 0.0000 O 0 0 -2.2914 1.9971 0.0000 C 0 0 -3.0444 1.6599 0.0000 C 0 0 -2.9565 0.8397 0.0000 C 0 0 -1.1605 -1.6642 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 11 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 21 25 2 0 18 26 2 0 15 26 1 0 M END > 27188045 > 1 $$$$ SciTegic03261213302D 18 21 0 0 1 0 999 V2000 3.0217 -5.8229 0.0000 O 0 0 2.4859 -5.4336 0.0000 C 0 0 2.6580 -4.8258 0.0000 C 0 0 2.0426 -4.7348 0.0000 C 0 0 2 0 0 0 1.4754 -5.1595 0.0000 C 0 0 2 0 0 0 1.4031 -5.9861 0.0000 C 0 0 1.8921 -6.5563 0.0000 O 0 0 1.9063 -5.8170 0.0000 C 0 0 1 0 0 0 0.7436 -4.9845 0.0000 O 0 0 1.8503 -3.9576 0.0000 N 0 0 2.3349 -3.2936 0.0000 N 0 0 1.8526 -2.6391 0.0000 N 0 0 1.0676 -2.8899 0.0000 C 0 0 0.3537 -2.4666 0.0000 C 0 0 -0.3711 -2.8884 0.0000 C 0 0 -0.3719 -3.7134 0.0000 C 0 0 0.3520 -4.1367 0.0000 C 0 0 1.0668 -3.7149 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 6 6 7 1 0 8 7 1 1 2 8 1 0 8 9 1 0 5 9 1 0 4 10 1 6 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 M END > 27253074 > 1 $$$$ SciTegic03261213302D 22 25 0 0 1 0 999 V2000 4.5096 -6.7360 0.0000 N 0 0 4.5810 -6.0776 0.0000 C 0 0 5.1869 -5.8105 0.0000 S 0 0 3.9124 -5.5888 0.0000 N 0 0 3.1545 -5.9229 0.0000 N 0 0 2.4859 -5.4336 0.0000 C 0 0 2.6580 -4.8258 0.0000 C 0 0 2.0426 -4.7348 0.0000 C 0 0 1 0 0 0 1.4754 -5.1595 0.0000 C 0 0 1 0 0 0 1.4031 -5.9861 0.0000 C 0 0 1.8921 -6.5563 0.0000 O 0 0 1.9063 -5.8170 0.0000 C 0 0 2 0 0 0 0.7436 -4.9845 0.0000 O 0 0 1.8503 -3.9576 0.0000 N 0 0 2.3349 -3.2936 0.0000 N 0 0 1.8526 -2.6391 0.0000 N 0 0 1.0676 -2.8899 0.0000 C 0 0 0.3537 -2.4666 0.0000 C 0 0 -0.3711 -2.8884 0.0000 C 0 0 -0.3719 -3.7134 0.0000 C 0 0 0.3520 -4.1367 0.0000 C 0 0 1.0668 -3.7149 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 1 0 12 11 1 6 6 12 1 0 12 13 1 0 9 13 1 0 8 14 1 1 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 27253118 > 1 $$$$ SciTegic03261213302D 31 34 0 0 1 0 999 V2000 1.8714 -10.3906 0.0000 C 0 0 2.3094 -9.8969 0.0000 C 0 0 2.0488 -9.1143 0.0000 C 0 0 2.5962 -8.4971 0.0000 C 0 0 3.4045 -8.6627 0.0000 C 0 0 3.9535 -8.0464 0.0000 C 0 0 4.7619 -8.2132 0.0000 N 0 0 5.0198 -8.9969 0.0000 C 0 0 5.8275 -9.1652 0.0000 C 0 0 6.3771 -8.5501 0.0000 N 0 0 6.1192 -7.7665 0.0000 C 0 0 6.5589 -7.2743 0.0000 O 0 0 5.3115 -7.5980 0.0000 C 0 0 5.0519 -6.8145 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 3.8048 -7.1400 0.0000 O 0 0 3.9839 -5.8635 0.0000 N 0 0 3.1757 -5.6961 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.6651 -9.4454 0.0000 C 0 0 3.1177 -10.0625 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 7 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 5 30 1 0 30 31 2 0 2 31 1 0 M END > 28219874 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 2.7540 -4.8790 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0855 -2.4832 0.0000 C 0 0 -1.0909 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -1.7915 -3.5615 0.0000 C 0 0 -2.5154 -2.4949 0.0000 C 0 0 -3.2269 -2.9134 0.0000 C 0 0 -3.2214 -3.5734 0.0000 O 0 0 -3.9453 -2.5068 0.0000 N 0 0 -4.6568 -2.9253 0.0000 C 0 0 -5.3754 -2.5200 0.0000 C 0 0 -6.0856 -2.9396 0.0000 C 0 0 -6.0774 -3.7645 0.0000 C 0 0 -5.3588 -4.1698 0.0000 C 0 0 -4.6485 -3.7503 0.0000 C 0 0 -6.7880 -4.1844 0.0000 C 0 0 -7.3562 -4.5201 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 23 26 1 0 26 27 3 0 M END > 28317419 > 1 $$$$ SciTegic03261213302D 28 30 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -1.7916 -3.5615 0.0000 C 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2271 -2.9134 0.0000 C 0 0 -3.2217 -3.5734 0.0000 O 0 0 -3.9455 -2.5068 0.0000 N 0 0 -4.6570 -2.9253 0.0000 C 0 0 -4.6488 -3.7503 0.0000 C 0 0 -5.3591 -4.1698 0.0000 C 0 0 -5.3524 -4.8298 0.0000 C 0 0 -6.0777 -3.7645 0.0000 C 0 0 -6.0859 -2.9396 0.0000 C 0 0 -5.3756 -2.5200 0.0000 C 0 0 -5.3856 -1.6946 0.0000 O 0 0 -5.9610 -1.3712 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 20 26 1 0 26 27 1 0 27 28 1 0 M END > 28317421 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 2.7369 -6.1891 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2489 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -0.3792 -1.2386 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0255 -6.8877 0.0000 N 0 0 5.0286 -7.7126 0.0000 C 0 0 4.2450 -7.9706 0.0000 C 0 0 3.7575 -7.3050 0.0000 S 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 17 22 1 0 2 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 24 28 1 0 M END > 28317579 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4832 0.0000 C 0 0 -1.0910 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5156 -2.4962 0.0000 C 0 0 -3.2259 -2.9158 0.0000 C 0 0 -3.2177 -3.7407 0.0000 C 0 0 -2.4992 -4.1461 0.0000 C 0 0 -1.7889 -3.7265 0.0000 C 0 0 -3.9276 -4.1619 0.0000 C 0 0 -4.5029 -3.8387 0.0000 O 0 0 -3.9182 -4.9873 0.0000 N 0 0 -4.6280 -5.4086 0.0000 C 0 0 -5.3466 -5.0033 0.0000 C 0 0 -6.0569 -5.4228 0.0000 C 0 0 -6.0486 -6.2478 0.0000 C 0 0 -6.6168 -6.5834 0.0000 Cl 0 0 -5.3301 -6.6531 0.0000 C 0 0 -4.6197 -6.2336 0.0000 C 0 0 -4.0450 -6.5578 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 23 29 1 0 29 30 1 0 M END > 28317715 > 1 $$$$ SciTegic03261213302D 33 37 0 0 0 0 999 V2000 2.3461 -8.7400 0.0000 C 0 0 1.7755 -9.0715 0.0000 C 0 0 1.7777 -9.8965 0.0000 C 0 0 1.0643 -10.3109 0.0000 C 0 0 0.3488 -9.9003 0.0000 C 0 0 0.3466 -9.0753 0.0000 C 0 0 -0.3686 -8.6630 0.0000 C 0 0 -0.3696 -7.8376 0.0000 N 0 0 -1.0848 -7.4253 0.0000 C 0 0 -1.6560 -7.7558 0.0000 O 0 0 -1.0859 -6.5998 0.0000 C 0 0 -1.8000 -6.1868 0.0000 C 0 0 -1.7993 -5.3618 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6723 -1.1590 0.0000 C 0 0 2.2105 -0.5337 0.0000 C 0 0 2.9715 -0.8522 0.0000 C 0 0 2.9037 -1.6745 0.0000 C 0 0 1.0599 -8.6609 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 28 32 1 0 6 33 2 0 2 33 1 0 M END > 28317717 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 -1.6586 -5.2747 0.0000 C 0 0 -1.0859 -4.9474 0.0000 N 0 0 -0.5162 -5.2799 0.0000 C 0 0 -1.0819 -4.1224 0.0000 S 0 0 -1.6547 -4.4495 0.0000 O 0 0 -1.6516 -3.7899 0.0000 O 0 0 -0.3657 -3.7129 0.0000 C 0 0 -0.3677 -2.8911 0.0000 C 0 0 0.3529 -2.4685 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3570 -4.1321 0.0000 C 0 0 1.8498 -3.9581 0.0000 N 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8466 -2.6351 0.0000 N 0 0 2.1039 -1.8527 0.0000 C 0 0 2.9114 -1.6836 0.0000 C 0 0 3.1692 -0.8999 0.0000 C 0 0 3.9767 -0.7308 0.0000 C 0 0 4.4165 -1.2225 0.0000 O 0 0 4.2344 0.0528 0.0000 N 0 0 5.0419 0.2220 0.0000 C 0 0 5.3694 0.9711 0.0000 N 0 0 6.1889 0.8808 0.0000 C 0 0 6.3563 0.0734 0.0000 C 0 0 5.6402 -0.3353 0.0000 S 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 10 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 22 26 1 0 M END > 28318056 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2489 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -0.3792 -1.2386 0.0000 C 0 0 0.3276 0.0027 0.0000 C 0 0 0.3240 0.6627 0.0000 O 0 0 1.0448 -0.4059 0.0000 N 0 0 1.7578 0.0093 0.0000 C 0 0 2.4738 -0.4006 0.0000 C 0 0 2.4768 -1.2255 0.0000 O 0 0 1.7639 -1.6407 0.0000 C 0 0 1.0479 -1.2309 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 20 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 24 29 1 0 M END > 28318064 > 1 $$$$ SciTegic03261213302D 27 29 0 0 1 0 999 V2000 -3.8119 -6.5043 0.0000 C 0 0 -3.2387 -6.1773 0.0000 C 0 0 -3.2339 -5.3518 0.0000 N 0 0 -2.5169 -4.9428 0.0000 C 0 0 -1.9472 -5.2759 0.0000 O 0 0 -2.5123 -4.1173 0.0000 C 0 0 -3.2252 -3.7022 0.0000 C 0 0 -3.2221 -2.8773 0.0000 C 0 0 -2.5062 -2.4674 0.0000 C 0 0 -1.7932 -2.8825 0.0000 C 0 0 -1.7963 -3.7075 0.0000 N 0 0 -1.0830 -4.1229 0.0000 S 0 0 -1.0855 -4.7828 0.0000 O 0 0 -1.6558 -4.4506 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1045 -1.8519 0.0000 C 0 0 2.9124 -1.6827 0.0000 C 0 0 3.1704 -0.8987 0.0000 O 0 0 3.8164 -0.7634 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 6 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 18 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 M END > 28318066 > 1 $$$$ SciTegic03261213302D 26 28 0 0 1 0 999 V2000 -3.2377 -6.0118 0.0000 C 0 0 -3.2339 -5.3518 0.0000 N 0 0 -2.5169 -4.9428 0.0000 C 0 0 -1.9472 -5.2759 0.0000 O 0 0 -2.5123 -4.1173 0.0000 C 0 0 -3.2252 -3.7022 0.0000 C 0 0 -3.2221 -2.8773 0.0000 C 0 0 -2.5062 -2.4674 0.0000 C 0 0 -1.7932 -2.8825 0.0000 C 0 0 -1.7963 -3.7075 0.0000 N 0 0 -1.0830 -4.1229 0.0000 S 0 0 -1.0855 -4.7828 0.0000 O 0 0 -1.6558 -4.4506 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1045 -1.8519 0.0000 C 0 0 2.9124 -1.6827 0.0000 C 0 0 3.1704 -0.8987 0.0000 O 0 0 3.8164 -0.7634 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 17 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 M END > 28318068 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 3.1238 -5.5392 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0667 -2.8900 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.0888 -1.8217 0.0000 O 0 0 -0.5153 -2.1481 0.0000 O 0 0 -1.7973 -2.8984 0.0000 N 0 0 -1.7926 -3.7234 0.0000 C 0 0 -2.5046 -4.1400 0.0000 C 0 0 -3.2215 -3.7316 0.0000 C 0 0 -3.2262 -2.9067 0.0000 C 0 0 -2.5141 -2.4901 0.0000 C 0 0 -2.5206 -1.6646 0.0000 C 0 0 -1.9514 -1.3303 0.0000 O 0 0 -3.2384 -1.2570 0.0000 N 0 0 -3.2448 -0.4316 0.0000 C 0 0 -3.9149 0.0375 0.0000 C 0 0 -3.6644 0.8236 0.0000 C 0 0 -2.8395 0.8283 0.0000 C 0 0 -2.5801 0.0451 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 25 29 1 0 M END > 28318070 > 1 $$$$ SciTegic03261213302D 27 29 0 0 1 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.6586 -2.1556 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -0.5214 -1.3222 0.0000 C 0 0 -1.8082 -1.2481 0.0000 C 0 0 -1.8142 -0.4228 0.0000 C 0 0 -1.2450 -0.0888 0.0000 O 0 0 -2.5317 -0.0147 0.0000 N 0 0 -2.5389 0.8103 0.0000 C 0 0 -3.2569 1.2166 0.0000 C 0 0 -3.9678 0.7980 0.0000 O 0 0 -3.9606 -0.0270 0.0000 C 0 0 -3.2426 -0.4333 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 22 27 1 0 M END > 28318072 > 1 $$$$ SciTegic03261213302D 28 30 0 0 1 0 999 V2000 2.7541 -4.8791 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2382 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0847 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.6585 -2.1557 0.0000 O 0 0 -1.0906 -1.6563 0.0000 N 0 0 -0.5214 -1.3223 0.0000 C 0 0 -1.8081 -1.2482 0.0000 C 0 0 -1.8141 -0.4228 0.0000 C 0 0 -1.2449 -0.0889 0.0000 O 0 0 -2.5316 -0.0148 0.0000 N 0 0 -2.5375 0.8106 0.0000 C 0 0 -3.2551 1.2186 0.0000 C 0 0 -3.2623 2.0436 0.0000 C 0 0 -3.9802 2.4499 0.0000 C 0 0 -4.6911 2.0313 0.0000 C 0 0 -4.6840 1.2063 0.0000 N 0 0 -3.9660 0.8000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 M END > 28318074 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 4.4229 -5.3707 0.0000 O 0 0 3.9840 -5.8636 0.0000 C 0 0 4.1917 -6.4901 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.8081 -1.2489 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -0.3792 -1.2386 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 12 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 19 24 1 0 M END > 28319482 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 -1.6567 -5.2784 0.0000 C 0 0 -1.0844 -4.9497 0.0000 O 0 0 -1.0820 -4.1243 0.0000 C 0 0 -1.6526 -3.7929 0.0000 O 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0676 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8470 -2.6348 0.0000 N 0 0 2.1046 -1.8520 0.0000 C 0 0 2.9124 -1.6828 0.0000 C 0 0 3.1713 -0.8996 0.0000 C 0 0 3.9791 -0.7321 0.0000 C 0 0 4.5280 -1.3480 0.0000 C 0 0 5.3366 -1.1822 0.0000 O 0 0 5.7750 -1.6754 0.0000 C 0 0 4.2692 -2.1313 0.0000 C 0 0 3.4614 -2.2988 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 18 21 1 0 21 22 2 0 15 22 1 0 M END > 28319486 > 1 $$$$ SciTegic03261213302D 20 21 0 0 0 0 999 V2000 -3.0812 -3.7847 0.0000 C 0 0 -2.5111 -4.1167 0.0000 C 0 0 -1.7949 -3.7073 0.0000 N 0 0 -1.7932 -2.8823 0.0000 C 0 0 -2.3637 -2.5510 0.0000 C 0 0 -1.0820 -4.1224 0.0000 S 0 0 -1.6545 -4.4500 0.0000 O 0 0 -1.0845 -4.7821 0.0000 O 0 0 -0.3657 -3.7129 0.0000 C 0 0 -0.3677 -2.8911 0.0000 C 0 0 0.3529 -2.4685 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3570 -4.1321 0.0000 C 0 0 1.8498 -3.9581 0.0000 N 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8466 -2.6351 0.0000 N 0 0 2.1039 -1.8527 0.0000 C 0 0 2.9114 -1.6836 0.0000 C 0 0 3.1176 -1.0570 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 12 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > 28319490 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 -1.6567 -5.2784 0.0000 C 0 0 -1.0844 -4.9497 0.0000 O 0 0 -1.0820 -4.1243 0.0000 C 0 0 -1.6526 -3.7929 0.0000 O 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0676 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8470 -2.6348 0.0000 N 0 0 2.1046 -1.8520 0.0000 C 0 0 2.9124 -1.6828 0.0000 C 0 0 3.1713 -0.8996 0.0000 C 0 0 3.9791 -0.7321 0.0000 C 0 0 4.5280 -1.3480 0.0000 C 0 0 5.1742 -1.2141 0.0000 F 0 0 4.2692 -2.1313 0.0000 C 0 0 3.4614 -2.2988 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 15 21 1 0 M END > 28319492 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 2.7387 -6.1890 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 3.9849 -5.8610 0.0000 C 0 0 4.5325 -5.2439 0.0000 C 0 0 4.2718 -4.4613 0.0000 C 0 0 3.4636 -4.2956 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4832 0.0000 C 0 0 -1.6545 -2.8176 0.0000 O 0 0 -1.0910 -1.8232 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 14 18 1 0 18 19 2 0 18 20 1 0 M END > 28319496 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -4.1440 -6.3161 0.0000 C 0 0 -4.7936 -6.1992 0.0000 C 0 0 -5.2194 -6.7034 0.0000 O 0 0 -5.0730 -5.4225 0.0000 N 0 0 -4.5403 -4.7918 0.0000 C 0 0 -3.7287 -4.9393 0.0000 C 0 0 -3.1972 -4.3119 0.0000 C 0 0 -3.4731 -3.5334 0.0000 C 0 0 -4.2849 -3.3859 0.0000 C 0 0 -4.8184 -4.0151 0.0000 C 0 0 -5.4678 -3.8971 0.0000 C 0 0 -2.3763 -4.3980 0.0000 C 0 0 -1.9636 -5.1123 0.0000 O 0 0 -1.1567 -4.9405 0.0000 N 0 0 -1.0811 -4.1260 0.0000 C 0 0 -1.8244 -3.7847 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 10 11 1 0 7 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 12 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 M END > 28321316 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 2.0556 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0829 -2.4785 0.0000 C 0 0 -1.8255 -2.8216 0.0000 N 0 0 -2.3787 -2.2097 0.0000 O 0 0 -1.9678 -1.4944 0.0000 C 0 0 -2.3029 -0.7416 0.0000 C 0 0 -1.8181 -0.0735 0.0000 N 0 0 -2.1539 0.6806 0.0000 C 0 0 -2.8103 0.7493 0.0000 O 0 0 -1.6691 1.3487 0.0000 C 0 0 -2.0049 2.1027 0.0000 C 0 0 -1.5214 2.7711 0.0000 C 0 0 -1.8584 3.5241 0.0000 C 0 0 -2.6790 3.6087 0.0000 C 0 0 -2.9488 4.2111 0.0000 Cl 0 0 -3.1626 2.9403 0.0000 C 0 0 -2.8255 2.1873 0.0000 C 0 0 -1.1604 -1.6642 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 14 27 2 0 11 27 1 0 M END > 28321318 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0829 -2.4785 0.0000 C 0 0 -1.8256 -2.8216 0.0000 N 0 0 -2.3788 -2.2096 0.0000 O 0 0 -1.9679 -1.4943 0.0000 C 0 0 -2.3030 -0.7415 0.0000 C 0 0 -1.8183 -0.0734 0.0000 N 0 0 -2.1540 0.6807 0.0000 C 0 0 -2.8104 0.7494 0.0000 O 0 0 -1.6692 1.3488 0.0000 C 0 0 -1.9302 2.1241 0.0000 C 0 0 -1.2621 2.6081 0.0000 C 0 0 -0.5953 2.1222 0.0000 C 0 0 -0.8513 1.3379 0.0000 S 0 0 -1.1605 -1.6642 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 14 24 2 0 11 24 1 0 M END > 28321320 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 3.1237 -5.5391 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0829 -2.4785 0.0000 C 0 0 -1.8255 -2.8216 0.0000 N 0 0 -2.3787 -2.2097 0.0000 O 0 0 -1.9678 -1.4944 0.0000 C 0 0 -2.3029 -0.7416 0.0000 C 0 0 -1.8181 -0.0735 0.0000 N 0 0 -2.1539 0.6806 0.0000 C 0 0 -2.8103 0.7493 0.0000 O 0 0 -1.6691 1.3487 0.0000 C 0 0 -1.9300 2.1239 0.0000 O 0 0 -1.2619 2.6079 0.0000 C 0 0 -0.5951 2.1220 0.0000 C 0 0 -0.8512 1.3378 0.0000 C 0 0 -1.1604 -1.6642 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 21 25 2 0 16 26 2 0 13 26 1 0 M END > 28321322 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 3.1237 -5.5392 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0829 -2.4785 0.0000 C 0 0 -1.8256 -2.8216 0.0000 N 0 0 -2.3788 -2.2097 0.0000 O 0 0 -1.9679 -1.4943 0.0000 C 0 0 -1.1605 -1.6642 0.0000 N 0 0 -2.3030 -0.7415 0.0000 C 0 0 -1.8183 -0.0734 0.0000 N 0 0 -2.1540 0.6807 0.0000 C 0 0 -2.8104 0.7494 0.0000 O 0 0 -1.6692 1.3488 0.0000 C 0 0 -1.9302 2.1240 0.0000 O 0 0 -1.2620 2.6080 0.0000 C 0 0 -0.5953 2.1221 0.0000 C 0 0 -0.8512 1.3379 0.0000 C 0 0 -3.1237 -0.6538 0.0000 C 0 0 -3.3916 -0.0505 0.0000 C 0 0 -3.5124 -1.1872 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 13 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 22 26 2 0 18 27 1 0 27 28 1 0 27 29 1 0 M END > 28321324 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 3.1237 -5.5391 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0829 -2.4785 0.0000 C 0 0 -1.8255 -2.8216 0.0000 N 0 0 -2.3787 -2.2097 0.0000 O 0 0 -1.9678 -1.4944 0.0000 C 0 0 -2.3029 -0.7416 0.0000 C 0 0 -1.8181 -0.0735 0.0000 N 0 0 -2.1539 0.6806 0.0000 C 0 0 -2.8103 0.7493 0.0000 O 0 0 -1.6691 1.3487 0.0000 C 0 0 -2.0049 2.1027 0.0000 C 0 0 -1.5214 2.7711 0.0000 C 0 0 -1.8584 3.5241 0.0000 C 0 0 -2.6790 3.6087 0.0000 C 0 0 -2.9488 4.2111 0.0000 Cl 0 0 -3.1626 2.9403 0.0000 C 0 0 -2.8255 2.1873 0.0000 C 0 0 -1.1604 -1.6642 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 22 28 1 0 16 29 2 0 13 29 1 0 M END > 28321326 > 1 $$$$ SciTegic03261213302D 31 35 0 0 1 0 999 V2000 -4.3396 -4.9056 0.0000 C 0 0 -3.6833 -4.9765 0.0000 C 0 0 -3.4168 -5.5804 0.0000 C 0 0 -3.1958 -4.3104 0.0000 C 0 0 -3.5307 -3.5559 0.0000 N 0 0 -4.3514 -3.4682 0.0000 C 0 0 -4.7401 -4.0015 0.0000 O 0 0 -4.6863 -2.7137 0.0000 C 0 0 -5.4879 -2.5506 0.0000 O 0 0 -5.5715 -1.7298 0.0000 C 0 0 -4.8168 -1.3966 0.0000 C 0 0 -4.2666 -2.0115 0.0000 C 0 0 -2.3763 -4.3980 0.0000 C 0 0 -1.9637 -5.1124 0.0000 O 0 0 -1.1567 -4.9406 0.0000 N 0 0 -1.0811 -4.1261 0.0000 C 0 0 -1.8246 -3.7847 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3685 -2.8909 0.0000 C 0 0 0.3525 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0676 -3.7096 0.0000 C 0 0 0.3566 -4.1326 0.0000 C 0 0 1.8504 -3.9584 0.0000 N 0 0 2.3301 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1045 -1.8504 0.0000 C 0 0 1.6725 -1.1589 0.0000 C 0 0 2.2105 -0.5336 0.0000 C 0 0 2.9716 -0.8521 0.0000 C 0 0 2.9038 -1.6744 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 8 12 2 0 4 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 13 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 27 31 1 0 M END > 28321328 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -3.7994 -5.0223 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -3.2327 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -2.5229 -7.2553 0.0000 C 0 0 -1.8039 -6.1858 0.0000 N 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0844 -4.9498 0.0000 N 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1045 -1.8520 0.0000 C 0 0 2.9124 -1.6828 0.0000 C 0 0 3.4614 -2.2987 0.0000 C 0 0 4.2692 -2.1312 0.0000 C 0 0 4.5282 -1.3479 0.0000 C 0 0 3.9792 -0.7320 0.0000 C 0 0 3.1714 -0.8995 0.0000 C 0 0 2.7323 -0.4068 0.0000 C 0 0 -2.5129 -4.9453 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 14 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 26 27 1 0 7 28 2 0 2 28 1 0 M END > 28324724 > 1 $$$$ SciTegic03261213302D 29 33 0 0 0 0 999 V2000 5.4557 -3.4943 0.0000 C 0 0 4.7979 -3.4420 0.0000 C 0 0 4.4434 -2.6971 0.0000 C 0 0 3.6210 -2.6317 0.0000 C 0 0 3.1552 -3.3092 0.0000 C 0 0 3.5078 -4.0560 0.0000 C 0 0 4.3302 -4.1215 0.0000 C 0 0 2.3298 -3.3054 0.0000 N 0 0 1.8503 -3.9583 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1324 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.9376 -4.0432 0.0000 C 0 0 -0.3683 -2.8910 0.0000 C 0 0 -1.0859 -2.4834 0.0000 N 0 0 -1.0924 -1.6581 0.0000 C 0 0 -0.5233 -1.3238 0.0000 O 0 0 -1.8101 -1.2506 0.0000 C 0 0 -1.8130 -0.4277 0.0000 C 0 0 -2.5366 -0.0094 0.0000 C 0 0 -3.2467 -0.4334 0.0000 C 0 0 -4.0298 -0.1858 0.0000 O 0 0 -4.5085 -0.8594 0.0000 C 0 0 -4.0245 -1.5093 0.0000 O 0 0 -3.2435 -1.2556 0.0000 C 0 0 -2.5299 -1.6738 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 21 25 1 0 25 26 2 0 18 26 1 0 14 27 2 0 27 28 1 0 10 28 1 0 28 29 2 0 8 29 1 0 M END > 29465756 > 1 $$$$ SciTegic03261213302D 30 34 0 0 1 0 999 V2000 5.1628 0.1097 0.0000 C 0 0 4.8151 -0.4512 0.0000 C 0 0 4.1552 -0.4619 0.0000 C 0 0 4.3970 -1.1592 0.0000 C 0 0 4.8046 -1.8889 0.0000 C 0 0 4.3877 -2.6012 0.0000 N 0 0 3.5622 -2.5968 0.0000 C 0 0 3.2355 -2.0234 0.0000 O 0 0 3.1452 -3.3092 0.0000 C 0 0 2.3198 -3.3048 0.0000 N 0 0 1.8515 -3.9586 0.0000 N 0 0 1.0687 -3.7097 0.0000 C 0 0 0.3578 -4.1325 0.0000 C 0 0 -0.3651 -3.7131 0.0000 C 0 0 -0.3671 -2.8909 0.0000 C 0 0 0.3539 -2.4680 0.0000 C 0 0 1.0669 -2.8875 0.0000 C 0 0 1.8484 -2.6350 0.0000 N 0 0 5.6318 -1.8882 0.0000 C 0 0 6.1779 -2.5018 0.0000 C 0 0 6.9339 -2.1680 0.0000 N 0 0 6.8508 -1.3621 0.0000 N 0 0 6.0498 -1.1802 0.0000 C 0 0 5.6509 -0.4557 0.0000 C 0 0 7.4686 -0.8146 0.0000 C 0 0 7.3602 0.0006 0.0000 C 0 0 8.0145 0.5033 0.0000 C 0 0 8.7768 0.1880 0.0000 C 0 0 8.8849 -0.6299 0.0000 C 0 0 8.2307 -1.1325 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 12 17 1 0 17 18 2 0 10 18 1 0 5 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 19 23 2 0 23 24 1 0 2 24 1 0 22 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 25 30 1 0 M END > 29558563 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 3.0526 -1.5690 0.0000 C 0 0 2.4811 -1.2388 0.0000 C 0 0 2.4815 -0.4138 0.0000 C 0 0 1.7672 -0.0010 0.0000 C 0 0 1.0525 -0.4132 0.0000 C 0 0 0.3370 -0.0016 0.0000 N 0 0 -0.3774 -0.4150 0.0000 C 0 0 -1.0932 -0.0047 0.0000 C 0 0 -1.8064 -0.4193 0.0000 C 0 0 -1.8039 -1.2443 0.0000 C 0 0 -1.0882 -1.6547 0.0000 N 0 0 -0.3749 -1.2400 0.0000 C 0 0 -1.0840 -2.4802 0.0000 C 0 0 -1.6540 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 1.0522 -1.2382 0.0000 C 0 0 1.7665 -1.6510 0.0000 C 0 0 1.7662 -2.3110 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 1 0 22 23 2 0 15 23 1 0 5 24 1 0 24 25 2 0 2 25 1 0 25 26 1 0 M END > 29558907 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -0.5182 -1.3220 0.0000 C 0 0 -1.0882 -1.6547 0.0000 N 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.8091 -0.4197 0.0000 C 0 0 -2.5249 -0.0094 0.0000 C 0 0 -2.5275 0.8156 0.0000 C 0 0 -1.8143 1.2303 0.0000 N 0 0 -1.8151 2.0557 0.0000 C 0 0 -1.1010 2.4696 0.0000 C 0 0 -1.1018 3.2951 0.0000 C 0 0 -0.3886 3.7099 0.0000 C 0 0 -0.3911 4.5348 0.0000 C 0 0 -1.1069 4.9451 0.0000 C 0 0 -1.1090 5.6051 0.0000 Cl 0 0 -1.8201 4.5305 0.0000 C 0 0 -1.8175 3.7055 0.0000 C 0 0 -1.0986 0.8200 0.0000 C 0 0 -1.0959 -0.0050 0.0000 C 0 0 -1.0840 -2.4802 0.0000 C 0 0 -1.6540 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 10 16 1 0 7 17 1 0 17 18 1 0 4 18 1 0 2 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 24 28 1 0 28 29 2 0 21 29 1 0 M END > 29560291 > 1 $$$$ SciTegic03261213302D 12 13 0 0 0 0 999 V2000 2.0544 -4.5884 0.0000 C 0 0 1.8475 -3.9624 0.0000 N 0 0 2.3284 -3.2914 0.0000 N 0 0 1.8478 -2.6402 0.0000 N 0 0 1.0665 -2.8905 0.0000 C 0 0 0.3554 -2.4697 0.0000 C 0 0 -0.3659 -2.8901 0.0000 C 0 0 -0.3661 -3.7115 0.0000 C 0 0 0.3550 -4.1323 0.0000 C 0 0 1.0663 -3.7119 0.0000 C 0 0 -1.0826 -2.4826 0.0000 C 0 0 -1.6556 -2.1566 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 3 0 M END > 29703721 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 3.0998 -9.1335 0.0000 C 0 0 3.1658 -8.4769 0.0000 C 0 0 3.8784 -8.0613 0.0000 O 0 0 3.6953 -7.2641 0.0000 C 0 0 4.2436 -6.6471 0.0000 C 0 0 3.9839 -5.8635 0.0000 N 0 0 3.1757 -5.6962 0.0000 N 0 0 2.9161 -4.9126 0.0000 C 0 0 3.3549 -4.4197 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3300 -3.2915 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8900 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3672 -2.8898 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 2.8825 -7.1725 0.0000 C 0 0 2.5503 -7.9276 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 4 20 2 0 20 21 1 0 2 21 2 0 M END > 29806762 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6208 -3.5091 0.0000 O 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.9378 -4.0432 0.0000 Br 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9414 -2.5637 0.0000 N 0 0 0.3526 -2.4681 0.0000 C 0 0 0.3529 -1.8081 0.0000 Br 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 17 19 1 0 11 19 1 0 19 20 2 0 9 20 1 0 M END > 30087011 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 5.4671 -3.9869 0.0000 O 0 5 4.8209 -3.8528 0.0000 N 0 3 4.6140 -3.2260 0.0000 O 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 8 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M CHG 2 1 -1 2 1 M END > 30101366 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 5.0519 -8.1352 0.0000 C 0 0 5.3812 -7.5632 0.0000 C 0 0 6.2010 -7.4710 0.0000 C 0 0 6.3666 -6.6629 0.0000 C 0 0 5.6492 -6.2556 0.0000 S 0 0 5.0519 -6.8145 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 3.9840 -5.8635 0.0000 N 0 0 3.1757 -5.6961 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3549 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 2 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 30110634 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 4.8745 -8.0909 0.0000 O 0 0 5.3126 -7.5972 0.0000 C 0 0 6.1208 -7.7629 0.0000 C 0 0 6.3832 -8.5455 0.0000 C 0 0 7.1920 -8.7100 0.0000 C 0 0 7.4018 -9.3358 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4077 -6.3631 0.0000 C 0 0 5.5996 -6.1975 0.0000 C 0 0 5.0519 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 3 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 30110636 > 1 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 5.9413 -9.0397 0.0000 C 0 0 6.3800 -8.5467 0.0000 O 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 7.4774 -7.3099 0.0000 O 0 0 8.0243 -6.6917 0.0000 C 0 0 8.8334 -6.8558 0.0000 C 0 0 9.3809 -6.2387 0.0000 C 0 0 10.1891 -6.4044 0.0000 C 0 0 10.4497 -7.1872 0.0000 C 0 0 9.9022 -7.8043 0.0000 C 0 0 9.0940 -7.6386 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 5 21 2 0 21 22 1 0 22 23 2 0 3 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 26 31 1 0 M END > 30110638 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 5.4394 -6.1924 0.0000 O 0 5 4.7794 -6.1857 0.0000 N 0 3 4.4438 -6.7541 0.0000 O 0 0 4.3741 -5.4666 0.0000 C 0 0 4.7925 -4.7556 0.0000 C 0 0 4.3859 -4.0378 0.0000 C 0 0 3.5609 -4.0309 0.0000 C 0 0 3.1426 -4.7420 0.0000 C 0 0 3.5491 -5.4599 0.0000 C 0 0 3.1541 -3.3126 0.0000 S 0 0 3.4890 -2.7439 0.0000 O 0 0 3.8141 -3.3182 0.0000 O 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 15 20 1 0 20 21 2 0 13 21 1 0 M CHG 2 1 -1 2 1 M END > 30130198 > 1 $$$$ SciTegic03261213302D 12 14 0 0 0 0 999 V2000 -1.6149 -3.3033 0.0000 C 0 0 -1.1612 -3.9696 0.0000 O 0 0 -0.3665 -3.7125 0.0000 C 0 0 0.3434 -4.1221 0.0000 C 0 0 1.0696 -3.7282 0.0000 C 0 0 1.8647 -3.9667 0.0000 N 0 0 2.3171 -3.2996 0.0000 N 0 0 1.8634 -2.6247 0.0000 N 0 0 1.0688 -2.8820 0.0000 C 0 0 0.3418 -2.4724 0.0000 C 0 0 -0.3673 -2.8919 0.0000 C 0 0 -1.1624 -2.6447 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 5 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 11 12 1 0 1 12 1 0 M END > 30161466 > 1 $$$$ SciTegic03261213302D 20 21 0 0 1 0 999 V2000 3.3538 -4.4193 0.0000 C 0 0 2.9152 -4.9120 0.0000 C 0 0 1 0 0 0 2.1073 -4.7447 0.0000 C 0 0 1.8481 -3.9629 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8902 0.0000 C 0 0 0.3551 -2.4691 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7118 0.0000 C 0 0 0.3547 -4.1329 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1747 -5.6952 0.0000 N 0 0 3.9826 -5.8625 0.0000 C 0 0 4.4214 -5.3698 0.0000 O 0 0 4.2422 -6.6456 0.0000 C 0 0 5.0501 -6.8130 0.0000 N 0 0 5.3096 -7.5961 0.0000 C 0 0 5.9556 -7.7300 0.0000 O 0 0 4.8710 -8.0888 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > 30425310 > 1 $$$$ SciTegic03261213302D 20 21 0 0 1 0 999 V2000 3.3538 -4.4193 0.0000 C 0 0 2.9152 -4.9120 0.0000 C 0 0 2 0 0 0 2.1073 -4.7447 0.0000 C 0 0 1.8481 -3.9629 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8902 0.0000 C 0 0 0.3551 -2.4691 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7118 0.0000 C 0 0 0.3547 -4.1329 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1747 -5.6952 0.0000 N 0 0 3.9826 -5.8625 0.0000 C 0 0 4.4214 -5.3698 0.0000 O 0 0 4.2422 -6.6456 0.0000 C 0 0 5.0501 -6.8130 0.0000 N 0 0 5.3096 -7.5961 0.0000 C 0 0 5.9556 -7.7300 0.0000 O 0 0 4.8710 -8.0888 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > 30425312 > 1 $$$$ SciTegic03261213302D 22 23 0 0 1 0 999 V2000 4.1110 -4.4314 0.0000 C 0 0 3.4651 -4.2969 0.0000 C 0 0 3.2589 -3.6703 0.0000 C 0 0 2.9152 -4.9120 0.0000 C 0 0 2 0 0 0 2.1073 -4.7447 0.0000 C 0 0 1.8481 -3.9629 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8902 0.0000 C 0 0 0.3551 -2.4691 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7118 0.0000 C 0 0 0.3547 -4.1329 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1747 -5.6952 0.0000 N 0 0 3.9826 -5.8625 0.0000 C 0 0 4.4214 -5.3698 0.0000 O 0 0 4.2422 -6.6456 0.0000 C 0 0 5.0501 -6.8130 0.0000 N 0 0 5.3096 -7.5961 0.0000 C 0 0 5.9556 -7.7300 0.0000 O 0 0 4.8710 -8.0888 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 M END > 30425314 > 1 $$$$ SciTegic03261213302D 25 27 0 0 1 0 999 V2000 2.9819 -9.5564 0.0000 C 0 0 3.1848 -8.9283 0.0000 O 0 0 3.9918 -8.7547 0.0000 C 0 0 4.2451 -7.9707 0.0000 C 0 0 5.0287 -7.7127 0.0000 C 0 0 5.0255 -6.8878 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.7576 -7.3051 0.0000 S 0 0 3.9841 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9128 0.0000 C 0 0 2 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.4638 -4.2951 0.0000 C 0 0 3.2554 -3.6689 0.0000 C 0 0 4.1103 -4.4276 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 4 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 12 11 1 6 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 12 23 1 0 23 24 1 0 23 25 1 0 M END > 30425316 > 1 $$$$ SciTegic03261213302D 27 29 0 0 1 0 999 V2000 4.1125 -4.4319 0.0000 C 0 0 3.4663 -4.2974 0.0000 C 0 0 3.2599 -3.6705 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 1 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3117 -7.5981 0.0000 N 0 0 4.8256 -8.2560 0.0000 N 0 0 5.3130 -8.9216 0.0000 C 0 0 5.1115 -9.5500 0.0000 C 0 0 6.0967 -8.6637 0.0000 C 0 0 6.6321 -9.0495 0.0000 C 0 0 6.0935 -7.8387 0.0000 C 0 0 6.6237 -7.4455 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 2 0 20 26 1 0 26 27 1 0 M END > 30425318 > 1 $$$$ SciTegic03261213302D 23 25 0 0 1 0 999 V2000 4.1125 -4.4319 0.0000 C 0 0 3.4663 -4.2974 0.0000 C 0 0 3.2599 -3.6705 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 1 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0256 -6.8877 0.0000 C 0 0 5.0287 -7.7127 0.0000 C 0 0 4.2451 -7.9706 0.0000 N 0 0 4.0435 -8.5991 0.0000 C 0 0 3.7576 -7.3051 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 1 0 18 23 2 0 M END > 30425320 > 1 $$$$ SciTegic03261213302D 23 25 0 0 1 0 999 V2000 4.1125 -4.4319 0.0000 C 0 0 3.4663 -4.2974 0.0000 C 0 0 3.2599 -3.6705 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0256 -6.8877 0.0000 C 0 0 5.0287 -7.7127 0.0000 C 0 0 4.2451 -7.9706 0.0000 N 0 0 4.0435 -8.5991 0.0000 C 0 0 3.7576 -7.3051 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 1 0 18 23 2 0 M END > 30425322 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 4.1110 -4.4314 0.0000 C 0 0 3.4651 -4.2969 0.0000 C 0 0 3.2589 -3.6703 0.0000 C 0 0 2.9152 -4.9120 0.0000 C 0 0 1 0 0 0 2.1073 -4.7447 0.0000 C 0 0 1.8481 -3.9629 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8902 0.0000 C 0 0 0.3551 -2.4691 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7118 0.0000 C 0 0 0.3547 -4.1329 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1747 -5.6952 0.0000 N 0 0 3.9826 -5.8625 0.0000 C 0 0 4.4214 -5.3698 0.0000 O 0 0 4.2422 -6.6456 0.0000 C 0 0 5.0112 -6.8803 0.0000 C 0 0 5.0255 -7.7012 0.0000 C 0 0 5.6531 -8.2394 0.0000 N 0 0 5.4868 -9.0582 0.0000 C 0 0 4.7086 -9.3227 0.0000 C 0 0 4.0778 -8.7749 0.0000 C 0 0 4.2474 -7.9657 0.0000 N 0 0 3.7585 -7.3061 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 18 26 2 0 M END > 30425324 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 4.1110 -4.4314 0.0000 C 0 0 3.4651 -4.2969 0.0000 C 0 0 3.2589 -3.6703 0.0000 C 0 0 2.9152 -4.9120 0.0000 C 0 0 2 0 0 0 2.1073 -4.7447 0.0000 C 0 0 1.8481 -3.9629 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8902 0.0000 C 0 0 0.3551 -2.4691 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7118 0.0000 C 0 0 0.3547 -4.1329 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1747 -5.6952 0.0000 N 0 0 3.9826 -5.8625 0.0000 C 0 0 4.4214 -5.3698 0.0000 O 0 0 4.2422 -6.6456 0.0000 C 0 0 5.0112 -6.8803 0.0000 C 0 0 5.0255 -7.7012 0.0000 C 0 0 5.6531 -8.2394 0.0000 N 0 0 5.4868 -9.0582 0.0000 C 0 0 4.7086 -9.3227 0.0000 C 0 0 4.0778 -8.7749 0.0000 C 0 0 4.2474 -7.9657 0.0000 N 0 0 3.7585 -7.3061 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 18 26 2 0 M END > 30425326 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 4.1151 -4.4265 0.0000 C 0 0 3.4677 -4.2916 0.0000 C 0 0 3.2613 -3.6634 0.0000 C 0 0 2.9164 -4.9080 0.0000 C 0 0 2 0 0 0 2.1066 -4.7400 0.0000 C 0 0 1.8466 -3.9549 0.0000 N 0 0 2.3330 -3.2939 0.0000 N 0 0 1.8516 -2.6403 0.0000 N 0 0 1.0677 -2.8907 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1356 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 3.1763 -5.6931 0.0000 N 0 0 3.9861 -5.8609 0.0000 C 0 0 4.4259 -5.3672 0.0000 O 0 0 4.2459 -6.6461 0.0000 C 0 0 5.0558 -6.8140 0.0000 C 0 0 5.3156 -7.5991 0.0000 N 0 0 4.7658 -8.2142 0.0000 C 0 0 5.0309 -9.0045 0.0000 N 0 0 5.8385 -9.1730 0.0000 C 0 0 6.0962 -9.9567 0.0000 C 0 0 6.9038 -10.1252 0.0000 C 0 0 7.4536 -9.5101 0.0000 C 0 0 7.1959 -8.7264 0.0000 C 0 0 6.3883 -8.5579 0.0000 C 0 0 6.1306 -7.7742 0.0000 C 0 0 6.5728 -7.2826 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 28 29 1 0 20 29 1 0 29 30 2 0 M END > 30425328 > 1 $$$$ SciTegic03261213302D 28 30 0 0 1 0 999 V2000 7.6843 -7.9398 0.0000 C 0 0 7.4767 -7.3132 0.0000 O 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.4637 -4.2951 0.0000 C 0 0 3.2554 -3.6689 0.0000 C 0 0 4.1103 -4.4276 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 6.9544 -5.7446 0.0000 O 0 0 6.7450 -5.1186 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 11 10 1 6 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 11 22 1 0 22 23 1 0 22 24 1 0 6 25 1 0 25 26 2 0 3 26 1 0 26 27 1 0 27 28 1 0 M END > 30425330 > 1 $$$$ SciTegic03261213302D 28 30 0 0 1 0 999 V2000 7.6843 -7.9398 0.0000 C 0 0 7.4767 -7.3132 0.0000 O 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 1 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.4637 -4.2951 0.0000 C 0 0 3.2554 -3.6689 0.0000 C 0 0 4.1103 -4.4276 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 6.9544 -5.7446 0.0000 O 0 0 6.7450 -5.1186 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 11 22 1 0 22 23 1 0 22 24 1 0 6 25 1 0 25 26 2 0 3 26 1 0 26 27 1 0 27 28 1 0 M END > 30425332 > 1 $$$$ SciTegic03261213302D 23 25 0 0 1 0 999 V2000 4.1123 -4.4318 0.0000 C 0 0 3.4662 -4.2973 0.0000 C 0 0 3.2599 -3.6705 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 1 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 3.9840 -5.8635 0.0000 C 0 0 4.4229 -5.3706 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0512 -6.8155 0.0000 C 0 0 5.3092 -7.5991 0.0000 C 0 0 4.7595 -8.2143 0.0000 C 0 0 3.9519 -8.0459 0.0000 N 0 0 3.6939 -7.2623 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 M END > 30425334 > 1 $$$$ SciTegic03261213302D 23 25 0 0 1 0 999 V2000 4.1123 -4.4318 0.0000 C 0 0 3.4662 -4.2973 0.0000 C 0 0 3.2599 -3.6705 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 3.9840 -5.8635 0.0000 C 0 0 4.4229 -5.3706 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0512 -6.8155 0.0000 C 0 0 5.3092 -7.5991 0.0000 C 0 0 4.7595 -8.2143 0.0000 C 0 0 3.9519 -8.0459 0.0000 N 0 0 3.6939 -7.2623 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 M END > 30425336 > 1 $$$$ SciTegic03261213302D 23 25 0 0 1 0 999 V2000 4.1123 -4.4318 0.0000 C 0 0 3.4662 -4.2973 0.0000 C 0 0 3.2599 -3.6705 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 1 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 3.9840 -5.8635 0.0000 C 0 0 4.4229 -5.3706 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0512 -6.8155 0.0000 C 0 0 5.3092 -7.5991 0.0000 C 0 0 4.7595 -8.2143 0.0000 N 0 0 3.9519 -8.0459 0.0000 C 0 0 3.6939 -7.2623 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 M END > 30425338 > 1 $$$$ SciTegic03261213302D 23 25 0 0 1 0 999 V2000 4.1123 -4.4318 0.0000 C 0 0 3.4662 -4.2973 0.0000 C 0 0 3.2599 -3.6705 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 3.9840 -5.8635 0.0000 C 0 0 4.4229 -5.3706 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0512 -6.8155 0.0000 C 0 0 5.3092 -7.5991 0.0000 C 0 0 4.7595 -8.2143 0.0000 N 0 0 3.9519 -8.0459 0.0000 C 0 0 3.6939 -7.2623 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 M END > 30425340 > 1 $$$$ SciTegic03261213302D 23 25 0 0 1 0 999 V2000 4.1123 -4.4318 0.0000 C 0 0 3.4662 -4.2973 0.0000 C 0 0 3.2599 -3.6705 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 1 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 3.9840 -5.8635 0.0000 C 0 0 4.4229 -5.3706 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0512 -6.8155 0.0000 C 0 0 5.3092 -7.5991 0.0000 N 0 0 4.7595 -8.2143 0.0000 C 0 0 3.9519 -8.0459 0.0000 C 0 0 3.6939 -7.2623 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 M END > 30425342 > 1 $$$$ SciTegic03261213302D 23 25 0 0 1 0 999 V2000 4.1123 -4.4318 0.0000 C 0 0 3.4662 -4.2973 0.0000 C 0 0 3.2599 -3.6705 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 3.9840 -5.8635 0.0000 C 0 0 4.4229 -5.3706 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0512 -6.8155 0.0000 C 0 0 5.3092 -7.5991 0.0000 N 0 0 4.7595 -8.2143 0.0000 C 0 0 3.9519 -8.0459 0.0000 C 0 0 3.6939 -7.2623 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 M END > 30425344 > 1 $$$$ SciTegic03261213302D 22 24 0 0 1 0 999 V2000 4.1125 -4.4319 0.0000 C 0 0 3.4663 -4.2974 0.0000 C 0 0 3.2599 -3.6705 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 1 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9841 -5.8636 0.0000 C 0 0 4.4230 -5.3707 0.0000 O 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0256 -6.8878 0.0000 O 0 0 5.0287 -7.7128 0.0000 C 0 0 4.2451 -7.9707 0.0000 C 0 0 3.7576 -7.3051 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 2 0 M END > 30425346 > 1 $$$$ SciTegic03261213302D 21 23 0 0 1 0 999 V2000 3.3543 -4.4195 0.0000 C 0 0 2.9156 -4.9123 0.0000 C 0 0 1 0 0 0 2.1075 -4.7449 0.0000 C 0 0 1.8483 -3.9629 0.0000 N 0 0 2.3296 -3.2914 0.0000 N 0 0 1.8486 -2.6397 0.0000 N 0 0 1.0666 -2.8902 0.0000 C 0 0 0.3549 -2.4690 0.0000 C 0 0 -0.3670 -2.8898 0.0000 C 0 0 -0.3672 -3.7118 0.0000 C 0 0 0.3545 -4.1330 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 3.1752 -5.6955 0.0000 N 0 0 3.9833 -5.8629 0.0000 C 0 0 4.4220 -5.3701 0.0000 O 0 0 4.2429 -6.6462 0.0000 C 0 0 5.0509 -6.8136 0.0000 C 0 0 5.3801 -7.5621 0.0000 C 0 0 6.1997 -7.4700 0.0000 C 0 0 6.3652 -6.6620 0.0000 C 0 0 5.6480 -6.2548 0.0000 S 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 17 21 1 0 M END > 30425348 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 3.3537 -4.4192 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 1 0 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1746 -5.6949 0.0000 N 0 0 3.9824 -5.8622 0.0000 C 0 0 4.4210 -5.3696 0.0000 O 0 0 4.2420 -6.6454 0.0000 C 0 0 5.0498 -6.8128 0.0000 C 0 0 5.3093 -7.5958 0.0000 N 0 0 4.8243 -8.2554 0.0000 N 0 0 5.3048 -8.9072 0.0000 N 0 0 6.0868 -8.6572 0.0000 C 0 0 6.7980 -9.0787 0.0000 C 0 0 7.5199 -8.6582 0.0000 C 0 0 7.5206 -7.8364 0.0000 C 0 0 6.7993 -7.4150 0.0000 C 0 0 6.0874 -7.8354 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 30425350 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 3.3537 -4.4192 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 2 0 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1746 -5.6949 0.0000 N 0 0 3.9824 -5.8622 0.0000 C 0 0 4.4210 -5.3696 0.0000 O 0 0 4.2420 -6.6454 0.0000 C 0 0 5.0498 -6.8128 0.0000 C 0 0 5.3093 -7.5958 0.0000 N 0 0 4.8243 -8.2554 0.0000 N 0 0 5.3048 -8.9072 0.0000 N 0 0 6.0868 -8.6572 0.0000 C 0 0 6.7980 -9.0787 0.0000 C 0 0 7.5199 -8.6582 0.0000 C 0 0 7.5206 -7.8364 0.0000 C 0 0 6.7993 -7.4150 0.0000 C 0 0 6.0874 -7.8354 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 30425352 > 1 $$$$ SciTegic03261213302D 21 22 0 0 1 0 999 V2000 4.1199 -4.4345 0.0000 C 0 0 3.4723 -4.2997 0.0000 C 0 0 3.2654 -3.6714 0.0000 C 0 0 2.9208 -4.9165 0.0000 C 0 0 1 0 0 0 2.1106 -4.7487 0.0000 C 0 0 1.8507 -3.9647 0.0000 N 0 0 2.3333 -3.2914 0.0000 N 0 0 1.8510 -2.6380 0.0000 N 0 0 1.0670 -2.8891 0.0000 C 0 0 0.3535 -2.4668 0.0000 C 0 0 -0.3703 -2.8888 0.0000 C 0 0 -0.3704 -3.7129 0.0000 C 0 0 0.3531 -4.1352 0.0000 C 0 0 1.0669 -3.7132 0.0000 C 0 0 3.1810 -5.7018 0.0000 N 0 0 3.9913 -5.8696 0.0000 C 0 0 4.4311 -5.3755 0.0000 O 0 0 4.2515 -6.6549 0.0000 C 0 0 4.8993 -6.7890 0.0000 C 0 0 4.4594 -7.2830 0.0000 C 0 0 3.8117 -7.1489 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 M END > 30425354 > 1 $$$$ SciTegic03261213302D 23 25 0 0 1 0 999 V2000 4.1124 -4.4319 0.0000 C 0 0 3.4663 -4.2973 0.0000 C 0 0 3.2599 -3.6705 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 1 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.6940 -7.2624 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 M END > 30425356 > 1 $$$$ SciTegic03261213302D 24 26 0 0 1 0 999 V2000 6.7450 -5.1186 0.0000 C 0 0 6.9544 -5.7446 0.0000 O 0 0 6.4078 -6.3632 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 1 0 0 0 3.3550 -4.4198 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 6 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 7 24 2 0 3 24 1 0 M END > 30425358 > 1 $$$$ SciTegic03261213302D 24 26 0 0 1 0 999 V2000 6.7450 -5.1186 0.0000 C 0 0 6.9544 -5.7446 0.0000 O 0 0 6.4078 -6.3632 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2 0 0 0 3.3550 -4.4198 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 1 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 7 24 2 0 3 24 1 0 M END > 30425360 > 1 $$$$ SciTegic03261213302D 24 26 0 0 1 0 999 V2000 4.9756 -8.8417 0.0000 C 0 0 4.7661 -8.2158 0.0000 O 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 1 0 0 0 3.3550 -4.4198 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 6 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 30425362 > 1 $$$$ SciTegic03261213302D 24 26 0 0 1 0 999 V2000 4.9756 -8.8417 0.0000 C 0 0 4.7661 -8.2158 0.0000 O 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2 0 0 0 3.3550 -4.4198 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 1 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 30425364 > 1 $$$$ SciTegic03261213302D 24 26 0 0 1 0 999 V2000 4.1125 -4.4319 0.0000 C 0 0 3.4663 -4.2973 0.0000 C 0 0 3.2599 -3.6705 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 1 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 5.5997 -6.1975 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 30425366 > 1 $$$$ SciTegic03261213302D 23 25 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 1 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 4.8746 -8.0909 0.0000 F 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 22 23 1 0 M END > 30425368 > 1 $$$$ SciTegic03261213302D 25 27 0 0 1 0 999 V2000 8.6712 -6.8229 0.0000 C 0 0 8.0243 -6.6917 0.0000 C 0 0 7.4774 -7.3099 0.0000 O 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 1 0 0 0 3.3550 -4.4198 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 6 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 7 24 1 0 24 25 2 0 4 25 1 0 M END > 30425370 > 1 $$$$ SciTegic03261213302D 25 27 0 0 1 0 999 V2000 8.6712 -6.8229 0.0000 C 0 0 8.0243 -6.6917 0.0000 C 0 0 7.4774 -7.3099 0.0000 O 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2 0 0 0 3.3550 -4.4198 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 1 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 7 24 1 0 24 25 2 0 4 25 1 0 M END > 30425372 > 1 $$$$ SciTegic03261213302D 26 28 0 0 1 0 999 V2000 6.7450 -5.1186 0.0000 C 0 0 6.9544 -5.7446 0.0000 O 0 0 6.4078 -6.3632 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 4.7661 -8.2158 0.0000 O 0 0 4.9756 -8.8417 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 1 0 0 0 3.3550 -4.4198 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 6 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 9 26 2 0 3 26 1 0 M END > 30425374 > 1 $$$$ SciTegic03261213302D 26 28 0 0 1 0 999 V2000 6.7450 -5.1186 0.0000 C 0 0 6.9544 -5.7446 0.0000 O 0 0 6.4078 -6.3632 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 4.7661 -8.2158 0.0000 O 0 0 4.9756 -8.8417 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2 0 0 0 3.3550 -4.4198 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 1 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 9 26 2 0 3 26 1 0 M END > 30425376 > 1 $$$$ SciTegic03261213302D 25 28 0 0 1 0 999 V2000 3.3537 -4.4192 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 2 0 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1746 -5.6949 0.0000 N 0 0 3.9824 -5.8622 0.0000 C 0 0 4.4210 -5.3696 0.0000 O 0 0 4.2420 -6.6454 0.0000 C 0 0 5.0498 -6.8128 0.0000 C 0 0 5.6489 -6.2547 0.0000 C 0 0 6.3518 -6.6568 0.0000 N 0 0 6.1940 -7.4623 0.0000 C 0 0 6.6947 -8.1200 0.0000 C 0 0 6.3606 -8.8858 0.0000 C 0 0 5.5443 -8.9813 0.0000 C 0 0 5.0424 -8.3136 0.0000 C 0 0 5.3777 -7.5578 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 30425378 > 1 $$$$ SciTegic03261213302D 23 25 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 1 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 6.8458 -5.8695 0.0000 F 0 0 5.5997 -6.1975 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 17 23 1 0 M END > 30425380 > 1 $$$$ SciTegic03261213302D 24 26 0 0 1 0 999 V2000 4.1124 -4.4319 0.0000 C 0 0 3.4663 -4.2973 0.0000 C 0 0 3.2599 -3.6705 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 1 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0513 -6.8157 0.0000 C 0 0 5.3093 -7.5992 0.0000 N 0 0 4.7596 -8.2145 0.0000 C 0 0 4.9660 -8.8413 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.6940 -7.2624 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 18 24 1 0 M END > 30425382 > 1 $$$$ SciTegic03261213302D 24 26 0 0 1 0 999 V2000 4.1124 -4.4319 0.0000 C 0 0 3.4663 -4.2973 0.0000 C 0 0 3.2599 -3.6705 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0513 -6.8157 0.0000 C 0 0 5.3093 -7.5992 0.0000 N 0 0 4.7596 -8.2145 0.0000 C 0 0 4.9660 -8.8413 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.6940 -7.2624 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 18 24 1 0 M END > 30425384 > 1 $$$$ SciTegic03261213302D 24 26 0 0 1 0 999 V2000 4.1124 -4.4319 0.0000 C 0 0 3.4663 -4.2973 0.0000 C 0 0 3.2599 -3.6705 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6472 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 4.7596 -8.2145 0.0000 C 0 0 5.3093 -7.5992 0.0000 N 0 0 5.0513 -6.8157 0.0000 C 0 0 5.4910 -6.3235 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 23 24 1 0 M END > 30425386 > 1 $$$$ SciTegic03261213302D 24 26 0 0 1 0 999 V2000 4.1123 -4.4318 0.0000 C 0 0 3.4661 -4.2973 0.0000 C 0 0 3.2598 -3.6705 0.0000 C 0 0 2.9160 -4.9126 0.0000 C 0 0 2 0 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 3.9838 -5.8635 0.0000 C 0 0 4.4228 -5.3706 0.0000 O 0 0 4.2436 -6.6470 0.0000 C 0 0 5.0511 -6.8155 0.0000 N 0 0 5.3090 -7.5990 0.0000 N 0 0 4.7594 -8.2142 0.0000 C 0 0 4.9657 -8.8410 0.0000 O 0 0 3.9518 -8.0457 0.0000 C 0 0 3.6939 -7.2622 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 18 24 1 0 M END > 30425388 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 4.1150 -4.4266 0.0000 C 0 0 3.4678 -4.2916 0.0000 C 0 0 3.2613 -3.6635 0.0000 C 0 0 2.9163 -4.9080 0.0000 C 0 0 2 0 0 0 2.1066 -4.7399 0.0000 C 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3332 -3.2938 0.0000 N 0 0 1.8515 -2.6404 0.0000 N 0 0 1.0677 -2.8907 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3530 -4.1357 0.0000 C 0 0 1.0668 -3.7144 0.0000 C 0 0 3.1763 -5.6931 0.0000 N 0 0 3.9861 -5.8611 0.0000 C 0 0 4.4260 -5.3673 0.0000 O 0 0 4.2460 -6.6461 0.0000 C 0 0 5.0557 -6.8141 0.0000 C 0 0 5.6093 -6.1907 0.0000 N 0 0 6.4164 -6.3614 0.0000 N 0 0 6.6702 -7.1555 0.0000 C 0 0 7.3167 -7.2943 0.0000 O 0 0 6.1188 -7.7691 0.0000 C 0 0 6.3746 -8.5534 0.0000 C 0 0 5.8232 -9.1670 0.0000 C 0 0 5.0160 -8.9963 0.0000 C 0 0 4.7601 -8.2120 0.0000 C 0 0 5.3116 -7.5984 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 19 29 1 0 24 29 1 0 M END > 30425390 > 1 $$$$ SciTegic03261213302D 25 27 0 0 1 0 999 V2000 4.1116 -4.4317 0.0000 C 0 0 3.4656 -4.2971 0.0000 C 0 0 3.2593 -3.6704 0.0000 C 0 0 2.9156 -4.9123 0.0000 C 0 0 1 0 0 0 2.1075 -4.7450 0.0000 C 0 0 1.8483 -3.9629 0.0000 N 0 0 2.3296 -3.2914 0.0000 N 0 0 1.8486 -2.6397 0.0000 N 0 0 1.0666 -2.8902 0.0000 C 0 0 0.3549 -2.4690 0.0000 C 0 0 -0.3670 -2.8898 0.0000 C 0 0 -0.3672 -3.7118 0.0000 C 0 0 0.3545 -4.1330 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 3.1752 -5.6956 0.0000 N 0 0 3.9833 -5.8629 0.0000 C 0 0 4.4221 -5.3701 0.0000 O 0 0 4.2429 -6.6463 0.0000 C 0 0 5.0509 -6.8137 0.0000 C 0 0 5.3106 -7.5969 0.0000 N 0 0 4.8245 -8.2546 0.0000 N 0 0 5.3119 -8.9200 0.0000 C 0 0 6.0953 -8.6622 0.0000 C 0 0 6.0921 -7.8374 0.0000 C 0 0 6.6222 -7.4444 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 20 24 1 0 24 25 1 0 M END > 30425392 > 1 $$$$ SciTegic03261213302D 25 27 0 0 1 0 999 V2000 4.1116 -4.4317 0.0000 C 0 0 3.4656 -4.2971 0.0000 C 0 0 3.2593 -3.6704 0.0000 C 0 0 2.9156 -4.9123 0.0000 C 0 0 2 0 0 0 2.1075 -4.7450 0.0000 C 0 0 1.8483 -3.9629 0.0000 N 0 0 2.3296 -3.2914 0.0000 N 0 0 1.8486 -2.6397 0.0000 N 0 0 1.0666 -2.8902 0.0000 C 0 0 0.3549 -2.4690 0.0000 C 0 0 -0.3670 -2.8898 0.0000 C 0 0 -0.3672 -3.7118 0.0000 C 0 0 0.3545 -4.1330 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 3.1752 -5.6956 0.0000 N 0 0 3.9833 -5.8629 0.0000 C 0 0 4.4221 -5.3701 0.0000 O 0 0 4.2429 -6.6463 0.0000 C 0 0 5.0509 -6.8137 0.0000 C 0 0 5.3106 -7.5969 0.0000 N 0 0 4.8245 -8.2546 0.0000 N 0 0 5.3119 -8.9200 0.0000 C 0 0 6.0953 -8.6622 0.0000 C 0 0 6.0921 -7.8374 0.0000 C 0 0 6.6222 -7.4444 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 20 24 1 0 24 25 1 0 M END > 30425394 > 1 $$$$ SciTegic03261213302D 24 26 0 0 1 0 999 V2000 4.1124 -4.4319 0.0000 C 0 0 3.4663 -4.2973 0.0000 C 0 0 3.2599 -3.6705 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 1 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 N 0 0 4.7596 -8.2144 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.5122 -8.5381 0.0000 O 0 0 3.6940 -7.2624 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 18 24 1 0 M END > 30425396 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 3.3551 -4.4199 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 2 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1759 -5.6963 0.0000 N 0 0 3.9841 -5.8637 0.0000 C 0 0 4.4230 -5.3707 0.0000 O 0 0 4.2439 -6.6472 0.0000 C 0 0 5.0257 -6.8878 0.0000 O 0 0 5.0288 -7.7128 0.0000 C 0 0 5.6963 -8.1960 0.0000 C 0 0 5.6119 -9.0171 0.0000 N 0 0 6.2265 -9.5570 0.0000 C 0 0 5.8911 -10.3108 0.0000 C 0 0 5.0706 -10.2248 0.0000 C 0 0 4.8988 -9.4179 0.0000 N 0 0 4.2452 -7.9707 0.0000 C 0 0 3.7576 -7.3052 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 20 24 1 0 18 25 2 0 25 26 1 0 16 26 2 0 M END > 30425398 > 1 $$$$ SciTegic03261213302D 22 24 0 0 1 0 999 V2000 4.1110 -4.4314 0.0000 C 0 0 3.4651 -4.2969 0.0000 C 0 0 3.2589 -3.6703 0.0000 C 0 0 2.9152 -4.9120 0.0000 C 0 0 1 0 0 0 2.1073 -4.7447 0.0000 C 0 0 1.8481 -3.9629 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8902 0.0000 C 0 0 0.3551 -2.4691 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7118 0.0000 C 0 0 0.3547 -4.1329 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1747 -5.6952 0.0000 N 0 0 3.9826 -5.8625 0.0000 C 0 0 4.4214 -5.3698 0.0000 O 0 0 4.2422 -6.6456 0.0000 C 0 0 5.0237 -6.8860 0.0000 C 0 0 5.0268 -7.7107 0.0000 S 0 0 4.2435 -7.9685 0.0000 C 0 0 3.7563 -7.3032 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 18 22 1 0 M END > 30425400 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 3.4020 -8.6615 0.0000 N 0 0 2.5946 -8.4918 0.0000 C 0 0 2.0440 -9.1062 0.0000 C 0 0 2.3007 -9.8901 0.0000 C 0 0 3.1081 -10.0599 0.0000 C 0 0 3.6586 -9.4455 0.0000 S 0 0 4.0875 -8.9438 0.0000 O 0 0 3.8492 -10.0775 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 22 27 1 0 27 28 2 0 27 29 2 0 M END > 30425402 > 1 $$$$ SciTegic03261213302D 25 27 0 0 1 0 999 V2000 3.3581 -4.4212 0.0000 C 0 0 2.9186 -4.9147 0.0000 C 0 0 2 0 0 0 2.1093 -4.7471 0.0000 C 0 0 1.8498 -3.9640 0.0000 N 0 0 2.3317 -3.2914 0.0000 N 0 0 1.8501 -2.6387 0.0000 N 0 0 1.0668 -2.8895 0.0000 C 0 0 0.3541 -2.4677 0.0000 C 0 0 -0.3689 -2.8892 0.0000 C 0 0 -0.3691 -3.7125 0.0000 C 0 0 0.3537 -4.1343 0.0000 C 0 0 1.0667 -3.7128 0.0000 C 0 0 3.1787 -5.6992 0.0000 N 0 0 3.9879 -5.8668 0.0000 C 0 0 4.4273 -5.3733 0.0000 O 0 0 4.2479 -6.6513 0.0000 C 0 0 3.7612 -7.3101 0.0000 C 0 0 4.2492 -7.9764 0.0000 C 0 0 5.0339 -7.7182 0.0000 N 0 0 5.0306 -6.8921 0.0000 N 0 0 5.5616 -6.4985 0.0000 C 0 0 3.9973 -8.7620 0.0000 C 0 0 3.3516 -8.9024 0.0000 C 0 0 4.4415 -9.2514 0.0000 C 0 0 3.7958 -9.3914 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 16 20 1 0 20 21 1 0 18 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 M END > 30425404 > 1 $$$$ SciTegic03261213302D 26 28 0 0 1 0 999 V2000 4.1124 -4.4318 0.0000 C 0 0 3.4662 -4.2973 0.0000 C 0 0 3.2599 -3.6705 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 1 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0519 -6.8146 0.0000 C 0 0 5.3115 -7.5980 0.0000 C 0 0 6.0934 -7.8385 0.0000 C 0 0 6.6236 -7.4454 0.0000 C 0 0 6.0966 -8.6635 0.0000 O 0 0 5.3129 -8.9214 0.0000 N 0 0 4.8255 -8.2558 0.0000 C 0 0 4.1655 -8.2545 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 2 0 20 25 1 0 25 26 1 0 M END > 30425406 > 1 $$$$ SciTegic03261213302D 26 28 0 0 1 0 999 V2000 4.1124 -4.4318 0.0000 C 0 0 3.4662 -4.2973 0.0000 C 0 0 3.2599 -3.6705 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0519 -6.8146 0.0000 C 0 0 5.3115 -7.5980 0.0000 C 0 0 6.0934 -7.8385 0.0000 C 0 0 6.6236 -7.4454 0.0000 C 0 0 6.0966 -8.6635 0.0000 O 0 0 5.3129 -8.9214 0.0000 N 0 0 4.8255 -8.2558 0.0000 C 0 0 4.1655 -8.2545 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 2 0 20 25 1 0 25 26 1 0 M END > 30425408 > 1 $$$$ SciTegic03261213302D 27 29 0 0 1 0 999 V2000 4.1232 -4.4357 0.0000 C 0 0 3.4749 -4.3007 0.0000 C 0 0 3.2679 -3.6717 0.0000 C 0 0 2.9229 -4.9182 0.0000 C 0 0 1 0 0 0 2.1118 -4.7502 0.0000 C 0 0 1.8517 -3.9653 0.0000 N 0 0 2.3348 -3.2914 0.0000 N 0 0 1.8520 -2.6373 0.0000 N 0 0 1.0672 -2.8887 0.0000 C 0 0 0.3529 -2.4660 0.0000 C 0 0 -0.3716 -2.8883 0.0000 C 0 0 -0.3718 -3.7133 0.0000 C 0 0 0.3525 -4.1360 0.0000 C 0 0 1.0670 -3.7137 0.0000 C 0 0 3.1834 -5.7043 0.0000 N 0 0 3.9945 -5.8722 0.0000 C 0 0 4.4348 -5.3776 0.0000 O 0 0 4.2550 -6.6584 0.0000 C 0 0 5.0660 -6.8263 0.0000 C 0 0 5.7290 -6.3647 0.0000 C 0 0 6.1849 -7.0556 0.0000 C 0 0 6.9933 -7.2195 0.0000 C 0 0 7.4321 -6.7236 0.0000 O 0 0 7.2036 -7.8474 0.0000 C 0 0 5.4939 -7.5115 0.0000 C 0 0 4.8626 -7.7113 0.0000 C 0 0 5.9848 -7.9560 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 21 25 1 0 19 25 1 0 25 26 1 0 25 27 1 0 M END > 30425410 > 1 $$$$ SciTegic03261213302D 23 25 0 0 1 0 999 V2000 4.1125 -4.4319 0.0000 C 0 0 3.4663 -4.2974 0.0000 C 0 0 3.2599 -3.6705 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9841 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6472 0.0000 C 0 0 3.7576 -7.3051 0.0000 S 0 0 4.2451 -7.9707 0.0000 C 0 0 5.0287 -7.7127 0.0000 N 0 0 5.0255 -6.8878 0.0000 C 0 0 5.5557 -6.4946 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 2 0 22 23 1 0 M END > 30425412 > 1 $$$$ SciTegic03261213302D 24 26 0 0 1 0 999 V2000 4.1126 -4.4319 0.0000 C 0 0 3.4664 -4.2974 0.0000 C 0 0 3.2600 -3.6705 0.0000 C 0 0 2.9162 -4.9128 0.0000 C 0 0 1 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3547 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3543 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1759 -5.6963 0.0000 N 0 0 3.9842 -5.8637 0.0000 C 0 0 4.4231 -5.3708 0.0000 O 0 0 4.2439 -6.6473 0.0000 C 0 0 5.0257 -6.8878 0.0000 C 0 0 5.0288 -7.7129 0.0000 N 0 0 5.5642 -8.0988 0.0000 C 0 0 4.2452 -7.9708 0.0000 C 0 0 4.0436 -8.5992 0.0000 O 0 0 3.7577 -7.3052 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 2 0 22 24 1 0 18 24 1 0 M END > 30425414 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 8.4022 -6.9102 0.0000 C 0 0 7.7740 -7.1114 0.0000 C 0 0 7.6344 -7.7563 0.0000 C 0 0 7.1627 -6.5572 0.0000 C 0 0 6.3782 -6.8087 0.0000 N 0 0 6.1292 -7.5794 0.0000 C 0 0 5.3083 -7.5904 0.0000 C 0 0 4.7674 -8.2157 0.0000 C 0 0 3.9493 -8.0461 0.0000 C 0 0 3.6880 -7.2668 0.0000 C 0 0 4.2384 -6.6383 0.0000 C 0 0 3.9791 -5.8551 0.0000 C 0 0 4.4179 -5.3625 0.0000 O 0 0 3.1711 -5.6875 0.0000 N 0 0 2.9117 -4.9042 0.0000 C 0 0 2 0 0 0 3.3506 -4.4116 0.0000 C 0 0 2.1039 -4.7366 0.0000 C 0 0 1.8445 -3.9534 0.0000 N 0 0 2.3299 -3.2938 0.0000 N 0 0 1.8494 -2.6419 0.0000 N 0 0 1.0673 -2.8916 0.0000 C 0 0 0.3561 -2.4699 0.0000 C 0 0 -0.3661 -2.8901 0.0000 C 0 0 -0.3669 -3.7120 0.0000 C 0 0 0.3543 -4.1338 0.0000 C 0 0 1.0665 -3.7136 0.0000 C 0 0 5.0470 -6.8111 0.0000 C 0 0 5.7086 -6.3250 0.0000 C 0 0 5.7059 -5.6652 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 1 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 11 27 2 0 7 27 1 0 27 28 1 0 5 28 1 0 28 29 2 0 M END > 30425416 > 1 $$$$ SciTegic03261213302D 28 30 0 0 1 0 999 V2000 5.5100 -10.1989 0.0000 C 0 0 5.0655 -9.7105 0.0000 C 0 0 5.3157 -8.9248 0.0000 N 0 0 6.0997 -8.6668 0.0000 N 0 0 6.0965 -7.8413 0.0000 C 0 0 6.6270 -7.4479 0.0000 C 0 0 5.3143 -7.6006 0.0000 C 0 0 5.0545 -6.8167 0.0000 C 0 0 4.2457 -6.6491 0.0000 C 0 0 3.9859 -5.8651 0.0000 C 0 0 4.4251 -5.3719 0.0000 O 0 0 3.1771 -5.6976 0.0000 N 0 0 2.9173 -4.9137 0.0000 C 0 0 2 0 0 0 2.1085 -4.7462 0.0000 C 0 0 1.8491 -3.9635 0.0000 N 0 0 2.3309 -3.2914 0.0000 N 0 0 1.8494 -2.6391 0.0000 N 0 0 1.0667 -2.8898 0.0000 C 0 0 0.3544 -2.4683 0.0000 C 0 0 -0.3681 -2.8894 0.0000 C 0 0 -0.3682 -3.7122 0.0000 C 0 0 0.3541 -4.1337 0.0000 C 0 0 1.0666 -3.7126 0.0000 C 0 0 3.4652 -4.2957 0.0000 C 0 0 3.2569 -3.6691 0.0000 C 0 0 4.1122 -4.4282 0.0000 C 0 0 4.8279 -8.2588 0.0000 C 0 0 4.1675 -8.2575 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 13 24 1 0 24 25 1 0 24 26 1 0 7 27 2 0 3 27 1 0 27 28 1 0 M END > 30425418 > 1 $$$$ SciTegic03261213302D 28 31 0 0 1 0 999 V2000 4.1232 -4.4357 0.0000 C 0 0 3.4749 -4.3007 0.0000 C 0 0 3.2679 -3.6717 0.0000 C 0 0 2.9229 -4.9182 0.0000 C 0 0 1 0 0 0 2.1118 -4.7502 0.0000 C 0 0 1.8517 -3.9653 0.0000 N 0 0 2.3348 -3.2914 0.0000 N 0 0 1.8520 -2.6373 0.0000 N 0 0 1.0672 -2.8887 0.0000 C 0 0 0.3529 -2.4660 0.0000 C 0 0 -0.3716 -2.8883 0.0000 C 0 0 -0.3718 -3.7133 0.0000 C 0 0 0.3525 -4.1360 0.0000 C 0 0 1.0670 -3.7137 0.0000 C 0 0 3.1834 -5.7043 0.0000 N 0 0 3.9945 -5.8722 0.0000 C 0 0 4.4348 -5.3776 0.0000 O 0 0 4.2550 -6.6584 0.0000 C 0 0 3.7680 -7.3206 0.0000 C 0 0 4.2505 -7.9749 0.0000 N 0 0 5.0355 -7.7239 0.0000 N 0 0 5.7495 -8.1470 0.0000 C 0 0 5.7470 -8.8092 0.0000 O 0 0 6.4742 -7.7250 0.0000 C 0 0 6.4747 -6.9000 0.0000 C 0 0 7.0492 -6.5705 0.0000 C 0 0 5.7507 -6.4769 0.0000 N 0 0 5.0360 -6.8989 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 1 0 18 28 2 0 21 28 1 0 M END > 30425420 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 0.3133 -5.6901 0.0000 C 0 0 0.7508 -5.1965 0.0000 C 0 0 0.5420 -4.5707 0.0000 C 0 0 1.5592 -5.3613 0.0000 C 0 0 1 0 0 0 2.1071 -4.7445 0.0000 C 0 0 1.8480 -3.9628 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6399 0.0000 N 0 0 1.0665 -2.8902 0.0000 C 0 0 0.3550 -2.4691 0.0000 C 0 0 -0.3666 -2.8900 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1329 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1.8188 -6.1444 0.0000 N 0 0 1.2708 -6.7610 0.0000 C 0 0 0.6247 -6.6280 0.0000 O 0 0 1.5304 -7.5442 0.0000 C 0 0 0.9824 -8.1609 0.0000 C 0 0 0.3362 -8.0283 0.0000 C 0 0 0.4916 -8.7944 0.0000 N 0 0 -0.3309 -8.8776 0.0000 C 0 0 -0.6621 -9.6444 0.0000 C 0 0 -0.1748 -10.3060 0.0000 C 0 0 0.6559 -10.2169 0.0000 C 0 0 0.9791 -9.4561 0.0000 C 0 0 1.7570 -9.1941 0.0000 N 0 0 1.7461 -8.3681 0.0000 C 0 0 2.1805 -8.0313 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 2 0 27 28 1 0 19 28 1 0 28 29 2 0 M END > 30425422 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 3.3537 -4.4192 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 2 0 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1746 -5.6949 0.0000 N 0 0 3.9824 -5.8622 0.0000 C 0 0 4.4210 -5.3696 0.0000 O 0 0 4.2420 -6.6454 0.0000 C 0 0 5.0498 -6.8128 0.0000 C 0 0 5.3093 -7.5958 0.0000 C 0 0 6.0782 -7.8305 0.0000 N 0 0 6.0926 -8.6513 0.0000 C 0 0 6.7201 -9.1895 0.0000 C 0 0 6.5539 -10.0081 0.0000 C 0 0 5.7757 -10.2726 0.0000 C 0 0 5.1450 -9.7250 0.0000 C 0 0 5.3144 -8.9157 0.0000 C 0 0 4.8257 -8.2562 0.0000 S 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 25 26 1 0 18 26 1 0 M END > 30425424 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 3.3562 -4.4142 0.0000 C 0 0 2.9163 -4.9079 0.0000 C 0 0 1 0 0 0 2.1066 -4.7400 0.0000 C 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8515 -2.6403 0.0000 N 0 0 1.0676 -2.8907 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1356 0.0000 C 0 0 1.0669 -3.7145 0.0000 C 0 0 3.1762 -5.6930 0.0000 N 0 0 3.9860 -5.8610 0.0000 C 0 0 4.4258 -5.3672 0.0000 O 0 0 4.2460 -6.6460 0.0000 C 0 0 5.0535 -6.8148 0.0000 C 0 0 5.3092 -7.6083 0.0000 C 0 0 5.9560 -7.7455 0.0000 O 0 0 4.7591 -8.2232 0.0000 C 0 0 5.0168 -9.0069 0.0000 C 0 0 4.4668 -9.6217 0.0000 C 0 0 3.6592 -9.4529 0.0000 C 0 0 3.4015 -8.6692 0.0000 C 0 0 3.9516 -8.0543 0.0000 C 0 0 3.6939 -7.2706 0.0000 O 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 25 26 1 0 16 26 1 0 M END > 30425426 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 3.3562 -4.4142 0.0000 C 0 0 2.9163 -4.9079 0.0000 C 0 0 2 0 0 0 2.1066 -4.7400 0.0000 C 0 0 1.8467 -3.9549 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8515 -2.6403 0.0000 N 0 0 1.0676 -2.8907 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1356 0.0000 C 0 0 1.0669 -3.7145 0.0000 C 0 0 3.1762 -5.6930 0.0000 N 0 0 3.9860 -5.8610 0.0000 C 0 0 4.4258 -5.3672 0.0000 O 0 0 4.2460 -6.6460 0.0000 C 0 0 3.6939 -7.2706 0.0000 C 0 0 3.9516 -8.0543 0.0000 C 0 0 3.4015 -8.6692 0.0000 C 0 0 3.6592 -9.4529 0.0000 C 0 0 4.4668 -9.6217 0.0000 C 0 0 5.0168 -9.0069 0.0000 C 0 0 4.7591 -8.2232 0.0000 C 0 0 5.3092 -7.6083 0.0000 O 0 0 5.0535 -6.8148 0.0000 C 0 0 5.4958 -6.3232 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 23 24 1 0 24 25 1 0 16 25 1 0 25 26 2 0 M END > 30425428 > 1 $$$$ SciTegic03261213302D 31 35 0 0 1 0 999 V2000 4.6052 -8.1780 0.0000 C 0 0 3.9582 -8.0477 0.0000 N 0 0 3.6949 -7.2583 0.0000 C 0 0 2.8873 -7.0982 0.0000 N 0 0 2.3427 -7.7274 0.0000 C 0 0 1.6949 -7.6008 0.0000 O 0 0 2.6079 -8.5068 0.0000 C 0 0 2.0653 -9.1261 0.0000 C 0 0 2.3305 -9.9057 0.0000 C 0 0 3.1382 -10.0659 0.0000 C 0 0 3.6808 -9.4465 0.0000 N 0 0 3.4156 -8.6670 0.0000 C 0 0 4.2407 -6.6390 0.0000 C 0 0 5.0490 -6.8050 0.0000 C 0 0 5.5967 -6.1880 0.0000 C 0 0 5.3363 -5.4052 0.0000 C 0 0 4.5281 -5.2393 0.0000 C 0 0 3.9803 -5.8563 0.0000 C 0 0 3.1721 -5.6886 0.0000 N 0 0 2.9126 -4.9050 0.0000 C 0 0 3.3517 -4.4121 0.0000 O 0 0 2.1043 -4.7373 0.0000 C 0 0 1.8449 -3.9536 0.0000 N 0 0 2.3304 -3.2939 0.0000 N 0 0 1.8498 -2.6415 0.0000 N 0 0 1.0673 -2.8914 0.0000 C 0 0 0.3559 -2.4695 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3675 -3.7122 0.0000 C 0 0 0.3541 -4.1342 0.0000 C 0 0 1.0665 -3.7138 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 2 12 1 0 7 12 1 0 3 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 23 31 1 0 26 31 1 0 M END > 30425504 > 1 $$$$ SciTegic03261213302D 22 24 0 0 1 0 999 V2000 3.3551 -4.4199 0.0000 C 0 0 2.9162 -4.9128 0.0000 C 0 0 2 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3547 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 -0.9398 -4.0406 0.0000 C 0 0 0.3543 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1759 -5.6963 0.0000 N 0 0 3.9842 -5.8637 0.0000 C 0 0 4.4231 -5.3708 0.0000 O 0 0 4.2439 -6.6473 0.0000 C 0 0 5.0257 -6.8878 0.0000 O 0 0 5.0288 -7.7129 0.0000 C 0 0 4.2452 -7.9708 0.0000 C 0 0 3.7577 -7.3052 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 4 14 1 0 7 14 1 0 2 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 2 0 M END > 30425520 > 1 $$$$ SciTegic03261213302D 28 31 0 0 1 0 999 V2000 3.3538 -4.4193 0.0000 C 0 0 2.9152 -4.9120 0.0000 C 0 0 2 0 0 0 2.1073 -4.7447 0.0000 C 0 0 1.8481 -3.9629 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8902 0.0000 C 0 0 0.3551 -2.4691 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.9386 -2.5612 0.0000 C 0 0 -0.3669 -3.7118 0.0000 C 0 0 -0.9390 -4.0403 0.0000 C 0 0 0.3547 -4.1329 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1747 -5.6952 0.0000 N 0 0 3.9826 -5.8625 0.0000 C 0 0 4.4214 -5.3698 0.0000 O 0 0 4.2422 -6.6456 0.0000 C 0 0 5.0501 -6.8130 0.0000 C 0 0 5.3096 -7.5961 0.0000 N 0 0 4.8245 -8.2557 0.0000 N 0 0 5.3051 -8.9076 0.0000 C 0 0 6.0871 -8.6576 0.0000 C 0 0 6.7985 -9.0791 0.0000 C 0 0 7.5204 -8.6586 0.0000 C 0 0 7.5210 -7.8367 0.0000 C 0 0 6.7997 -7.4152 0.0000 C 0 0 6.0877 -7.8357 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 4 14 1 0 7 14 1 0 2 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 M END > 30425522 > 1 $$$$ SciTegic03261213302D 25 27 0 0 1 0 999 V2000 3.3551 -4.4199 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 2 0 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 -0.9399 -4.0406 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6963 0.0000 N 0 0 3.9841 -5.8637 0.0000 C 0 0 4.4230 -5.3707 0.0000 O 0 0 4.2439 -6.6472 0.0000 C 0 0 5.0521 -6.8147 0.0000 C 0 0 5.3128 -7.5974 0.0000 C 0 0 6.1210 -7.7630 0.0000 C 0 0 6.6685 -7.1459 0.0000 C 0 0 7.3151 -7.2785 0.0000 F 0 0 6.4079 -6.3632 0.0000 C 0 0 5.5998 -6.1976 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 4 14 1 0 7 14 1 0 2 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 19 25 1 0 M END > 30425524 > 1 $$$$ SciTegic03261213302D 23 25 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5609 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 -0.9399 -4.0405 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3812 -7.5633 0.0000 C 0 0 6.2011 -7.4711 0.0000 C 0 0 6.3666 -6.6629 0.0000 S 0 0 5.6492 -6.2556 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 4 14 1 0 7 14 1 0 2 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 19 23 2 0 M END > 30425526 > 1 $$$$ SciTegic03261213302D 28 31 0 0 1 0 999 V2000 3.3537 -4.4192 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 2 0 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.9385 -2.5612 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 -0.9389 -4.0402 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1746 -5.6950 0.0000 N 0 0 3.9824 -5.8623 0.0000 C 0 0 4.4211 -5.3696 0.0000 O 0 0 4.2420 -6.6454 0.0000 C 0 0 5.0498 -6.8128 0.0000 C 0 0 5.3093 -7.5958 0.0000 N 0 0 4.8243 -8.2554 0.0000 N 0 0 5.3048 -8.9072 0.0000 N 0 0 6.0868 -8.6572 0.0000 C 0 0 6.7981 -9.0787 0.0000 C 0 0 7.5200 -8.6582 0.0000 C 0 0 7.5206 -7.8364 0.0000 C 0 0 6.7993 -7.4150 0.0000 C 0 0 6.0874 -7.8354 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 4 14 1 0 7 14 1 0 2 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 M END > 30425528 > 1 $$$$ SciTegic03261213302D 28 31 0 0 1 0 999 V2000 7.9151 -6.8153 0.0000 C 0 0 7.4778 -7.3096 0.0000 O 0 0 6.6688 -7.1456 0.0000 C 0 0 6.1213 -7.7628 0.0000 C 0 0 5.3131 -7.5971 0.0000 C 0 0 5.0524 -6.8145 0.0000 C 0 0 5.6000 -6.1973 0.0000 C 0 0 6.4081 -6.3629 0.0000 C 0 0 4.2439 -6.6472 0.0000 C 0 0 4.1256 -7.4005 0.0000 C 0 0 3.5093 -6.8519 0.0000 C 0 0 3.9841 -5.8637 0.0000 C 0 0 4.4230 -5.3707 0.0000 O 0 0 3.1758 -5.6963 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2 0 0 0 3.3551 -4.4199 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.9395 -2.5608 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 -0.9399 -4.0406 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 1 0 9 11 1 0 9 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 1 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 18 28 1 0 21 28 1 0 M END > 30425530 > 1 $$$$ SciTegic03261213302D 31 35 0 0 1 0 999 V2000 1.6652 -5.2300 0.0000 C 0 0 2.1043 -4.7373 0.0000 C 0 0 2.9125 -4.9049 0.0000 C 0 0 3.1720 -5.6885 0.0000 C 0 0 2.7330 -6.1813 0.0000 O 0 0 3.9802 -5.8561 0.0000 N 0 0 4.2396 -6.6397 0.0000 C 0 0 3.6890 -7.2685 0.0000 C 0 0 3.9504 -8.0480 0.0000 C 0 0 4.7688 -8.2178 0.0000 C 0 0 5.3099 -7.5922 0.0000 C 0 0 5.0485 -6.8126 0.0000 C 0 0 5.7104 -6.3263 0.0000 C 0 0 6.3739 -6.7913 0.0000 N 0 0 6.1312 -7.5812 0.0000 N 0 0 6.6261 -8.2418 0.0000 C 0 0 6.3608 -9.0201 0.0000 C 0 0 6.9045 -9.6406 0.0000 C 0 0 7.7137 -9.4801 0.0000 C 0 0 8.1486 -9.9766 0.0000 F 0 0 7.9794 -8.6992 0.0000 C 0 0 7.4358 -8.0786 0.0000 C 0 0 1.8449 -3.9537 0.0000 N 0 0 2.3304 -3.2939 0.0000 N 0 0 1.8497 -2.6416 0.0000 N 0 0 1.0674 -2.8914 0.0000 C 0 0 0.3558 -2.4696 0.0000 C 0 0 -0.3666 -2.8900 0.0000 C 0 0 -0.3675 -3.7122 0.0000 C 0 0 0.3541 -4.1341 0.0000 C 0 0 1.0666 -3.7138 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 7 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 11 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 16 22 1 0 2 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 23 31 1 0 26 31 1 0 M END > 30425680 > 1 $$$$ SciTegic03261213302D 29 33 0 0 0 0 999 V2000 2.7342 -6.1834 0.0000 O 0 0 3.1735 -5.6903 0.0000 C 0 0 2.9139 -4.9061 0.0000 C 0 0 2.1052 -4.7383 0.0000 C 0 0 1.8455 -3.9541 0.0000 N 0 0 2.3314 -3.2939 0.0000 N 0 0 1.8504 -2.6411 0.0000 N 0 0 1.0675 -2.8912 0.0000 C 0 0 0.3555 -2.4690 0.0000 C 0 0 -0.3674 -2.8897 0.0000 C 0 0 -0.3683 -3.7125 0.0000 C 0 0 0.3537 -4.1346 0.0000 C 0 0 1.0666 -3.7140 0.0000 C 0 0 3.9822 -5.8578 0.0000 N 0 0 4.2682 -6.6543 0.0000 C 0 0 5.0824 -6.8017 0.0000 C 0 0 5.6041 -6.1843 0.0000 C 0 0 5.3254 -5.4086 0.0000 C 0 0 4.5249 -5.2504 0.0000 C 0 0 5.9660 -5.4294 0.0000 N 0 0 6.7942 -5.3667 0.0000 C 0 0 7.0811 -4.7719 0.0000 O 0 0 7.2568 -6.0483 0.0000 C 0 0 8.0781 -5.9823 0.0000 C 0 0 8.5478 -6.6672 0.0000 C 0 0 8.1859 -7.4220 0.0000 C 0 0 7.3645 -7.4707 0.0000 C 0 0 6.8950 -6.8031 0.0000 C 0 0 6.0806 -6.8552 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 28 29 1 0 17 29 1 0 M END > 30425740 > 1 $$$$ SciTegic03261213302D 28 32 0 0 0 0 999 V2000 3.3556 -4.4140 0.0000 O 0 0 2.9159 -4.9076 0.0000 C 0 0 2.1063 -4.7397 0.0000 C 0 0 1.8464 -3.9548 0.0000 N 0 0 2.3327 -3.2938 0.0000 N 0 0 1.8513 -2.6405 0.0000 N 0 0 1.0676 -2.8908 0.0000 C 0 0 0.3549 -2.4681 0.0000 C 0 0 -0.3686 -2.8893 0.0000 C 0 0 -0.3695 -3.7129 0.0000 C 0 0 0.3532 -4.1355 0.0000 C 0 0 1.0668 -3.7144 0.0000 C 0 0 3.1755 -5.6924 0.0000 N 0 0 4.0004 -5.8853 0.0000 C 0 0 4.2407 -6.6779 0.0000 C 0 0 3.6866 -7.2676 0.0000 C 0 0 2.8834 -7.0795 0.0000 C 0 0 2.6339 -6.3019 0.0000 C 0 0 2.9777 -7.7142 0.0000 N 0 0 3.0106 -8.5450 0.0000 C 0 0 2.4522 -8.8986 0.0000 O 0 0 3.7416 -8.9266 0.0000 C 0 0 3.7703 -9.7507 0.0000 C 0 0 4.5055 -10.1390 0.0000 C 0 0 5.2144 -9.6923 0.0000 C 0 0 5.1682 -8.8700 0.0000 C 0 0 4.4505 -8.4799 0.0000 C 0 0 4.4085 -7.6642 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 27 28 1 0 16 28 1 0 M END > 30425746 > 1 $$$$ SciTegic03261213302D 29 33 0 0 1 0 999 V2000 1.6667 -5.2337 0.0000 C 0 0 2.1065 -4.7400 0.0000 C 0 0 2.9163 -4.9080 0.0000 C 0 0 3.3563 -4.4143 0.0000 O 0 0 3.1760 -5.6929 0.0000 N 0 0 4.0011 -5.8858 0.0000 C 0 0 4.2414 -6.6786 0.0000 C 0 0 3.6873 -7.2684 0.0000 C 0 0 2.8838 -7.0804 0.0000 C 0 0 2.6344 -6.3026 0.0000 C 0 0 2.9782 -7.7152 0.0000 N 0 0 3.0112 -8.5461 0.0000 C 0 0 2.4525 -8.8999 0.0000 O 0 0 3.7423 -8.9279 0.0000 C 0 0 3.7711 -9.7521 0.0000 C 0 0 4.5063 -10.1405 0.0000 C 0 0 5.2154 -9.6938 0.0000 C 0 0 5.1692 -8.8712 0.0000 C 0 0 4.4514 -8.4811 0.0000 C 0 0 4.4094 -7.6652 0.0000 N 0 0 1.8467 -3.9548 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8515 -2.6403 0.0000 N 0 0 1.0677 -2.8907 0.0000 C 0 0 0.3548 -2.4679 0.0000 C 0 0 -0.3689 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 10 1 0 8 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 19 20 1 0 8 20 1 0 2 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 M END > 30425768 > 1 $$$$ SciTegic03261213302D 30 34 0 0 1 0 999 V2000 1.6665 -5.2333 0.0000 C 0 0 2.1063 -4.7397 0.0000 C 0 0 2.9159 -4.9076 0.0000 C 0 0 3.1757 -5.6925 0.0000 C 0 0 2.7359 -6.1861 0.0000 O 0 0 3.9851 -5.8603 0.0000 N 0 0 4.2715 -6.6575 0.0000 C 0 0 5.0864 -6.8051 0.0000 C 0 0 5.6086 -6.1870 0.0000 C 0 0 5.3295 -5.4107 0.0000 C 0 0 4.5283 -5.2523 0.0000 C 0 0 5.9708 -5.4315 0.0000 N 0 0 6.7998 -5.3687 0.0000 C 0 0 7.0869 -4.7733 0.0000 O 0 0 7.2629 -6.0509 0.0000 C 0 0 8.0849 -5.9848 0.0000 C 0 0 8.5551 -6.6705 0.0000 C 0 0 8.1928 -7.4260 0.0000 C 0 0 7.3706 -7.4746 0.0000 C 0 0 6.9007 -6.8065 0.0000 C 0 0 6.0856 -6.8585 0.0000 N 0 0 1.8464 -3.9547 0.0000 N 0 0 2.3327 -3.2939 0.0000 N 0 0 1.8514 -2.6405 0.0000 N 0 0 1.0676 -2.8908 0.0000 C 0 0 0.3550 -2.4682 0.0000 C 0 0 -0.3687 -2.8893 0.0000 C 0 0 -0.3695 -3.7129 0.0000 C 0 0 0.3532 -4.1354 0.0000 C 0 0 1.0668 -3.7144 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 6 11 1 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 20 21 1 0 9 21 1 0 2 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 22 30 1 0 25 30 1 0 M END > 30425776 > 1 $$$$ SciTegic03261213302D 29 33 0 0 1 0 999 V2000 4.1108 -6.7736 0.0000 F 0 0 3.6657 -7.2608 0.0000 C 0 0 3.9150 -8.0472 0.0000 C 0 0 3.3586 -8.6564 0.0000 C 0 0 2.5529 -8.4791 0.0000 C 0 0 2.3036 -7.6926 0.0000 C 0 0 2.8600 -7.0836 0.0000 C 0 0 2.6105 -6.2967 0.0000 S 0 0 1.9660 -6.1550 0.0000 O 0 0 2.1655 -6.7840 0.0000 O 0 0 3.1668 -5.6868 0.0000 N 0 0 3.9836 -5.8640 0.0000 C 0 0 4.5304 -5.2434 0.0000 C 0 0 5.3518 -5.2399 0.0000 C 0 0 5.6079 -4.4712 0.0000 C 0 0 4.9424 -3.9812 0.0000 C 0 0 4.2761 -4.4615 0.0000 N 0 0 3.4689 -4.2812 0.0000 C 0 0 2.9125 -4.9049 0.0000 C 0 0 2.1043 -4.7373 0.0000 C 0 0 1.8449 -3.9537 0.0000 N 0 0 2.3304 -3.2939 0.0000 N 0 0 1.8497 -2.6416 0.0000 N 0 0 1.0674 -2.8915 0.0000 C 0 0 0.3558 -2.4695 0.0000 C 0 0 -0.3666 -2.8900 0.0000 C 0 0 -0.3673 -3.7122 0.0000 C 0 0 0.3541 -4.1342 0.0000 C 0 0 1.0665 -3.7136 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 13 17 1 0 17 18 1 0 18 19 1 0 11 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 M END > 30425898 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 7.1446 -4.4600 0.0000 C 0 0 6.7070 -4.9558 0.0000 C 0 0 6.9674 -5.7386 0.0000 C 0 0 6.4103 -6.3588 0.0000 C 0 0 6.6171 -6.9868 0.0000 C 0 0 5.6022 -6.1928 0.0000 C 0 0 5.0546 -6.8098 0.0000 C 0 0 4.2464 -6.6438 0.0000 C 0 0 3.9860 -5.8610 0.0000 C 0 0 3.1763 -5.6930 0.0000 N 0 0 2.9163 -4.9079 0.0000 C 0 0 3.3562 -4.4142 0.0000 O 0 0 2.1066 -4.7400 0.0000 C 0 0 1.8466 -3.9548 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8516 -2.6404 0.0000 N 0 0 1.0677 -2.8906 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7144 0.0000 C 0 0 4.5337 -5.2440 0.0000 N 0 0 5.3418 -5.4100 0.0000 C 0 0 5.8894 -4.7930 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 9 23 2 0 23 24 1 0 6 24 1 0 24 25 2 0 2 25 1 0 M END > 30426280 > 1 $$$$ SciTegic03261213302D 31 34 0 0 1 0 999 V2000 7.0455 -3.7287 0.0000 C 0 0 7.2517 -4.3556 0.0000 O 0 0 6.7021 -4.9714 0.0000 C 0 0 6.9588 -5.7553 0.0000 C 0 0 6.4082 -6.3696 0.0000 C 0 0 5.6008 -6.1999 0.0000 C 0 0 5.0509 -6.8153 0.0000 C 0 0 5.3089 -7.5988 0.0000 N 0 0 4.7592 -8.2140 0.0000 C 0 0 4.9656 -8.8408 0.0000 O 0 0 3.9517 -8.0455 0.0000 C 0 0 3.6937 -7.2621 0.0000 C 0 0 4.2434 -6.6468 0.0000 C 0 0 3.9837 -5.8634 0.0000 N 0 0 3.1755 -5.6960 0.0000 C 0 0 2.7367 -6.1889 0.0000 O 0 0 2.9158 -4.9125 0.0000 C 0 0 2.1077 -4.7452 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3549 -2.4689 0.0000 C 0 0 -0.3672 -2.8898 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1331 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 5.3442 -5.4158 0.0000 C 0 0 4.5368 -5.2444 0.0000 O 0 0 4.3325 -4.6169 0.0000 C 0 0 5.8948 -4.8016 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 7 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 6 28 1 0 28 29 1 0 29 30 1 0 28 31 2 0 3 31 1 0 M END > 30426326 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8504 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.0561 0.4328 0.0000 C 0 0 3.8747 0.5387 0.0000 C 0 0 4.2752 0.0142 0.0000 O 0 0 4.1928 1.3005 0.0000 N 0 0 5.0113 1.4066 0.0000 C 0 0 5.5109 0.7499 0.0000 C 0 0 6.3293 0.8542 0.0000 C 0 0 6.6482 1.6151 0.0000 C 0 0 6.1486 2.2717 0.0000 C 0 0 6.4038 2.8804 0.0000 Cl 0 0 5.3302 2.1674 0.0000 C 0 0 4.9306 2.6927 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 19 25 1 0 25 26 1 0 14 27 1 0 27 28 1 0 11 28 1 0 M END > 30429104 > 1 $$$$ SciTegic03261213302D 31 35 0 0 0 0 999 V2000 -0.5138 -5.2812 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -2.4705 -6.6587 0.0000 O 0 0 -2.2163 -7.4435 0.0000 C 0 0 -1.3913 -7.4442 0.0000 N 0 0 -1.1357 -6.6598 0.0000 N 0 0 -2.7019 -8.1109 0.0000 C 0 0 -3.5238 -8.0855 0.0000 C 0 0 -3.9578 -8.7872 0.0000 C 0 0 -3.5671 -9.5139 0.0000 C 0 0 -2.7424 -9.5387 0.0000 C 0 0 -2.3085 -8.8370 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 4 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 26 31 1 0 M END > 30430526 > 1 $$$$ SciTegic03261213302D 30 34 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 3.9823 -5.8596 0.0000 C 0 0 4.2514 -6.6510 0.0000 C 0 0 3.6969 -7.2649 0.0000 C 0 0 3.7869 -8.0813 0.0000 N 0 0 3.0328 -8.4192 0.0000 C 0 0 2.4898 -7.8179 0.0000 C 0 0 2.8911 -7.1013 0.0000 C 0 0 2.6201 -6.3197 0.0000 C 0 0 4.5026 -8.4896 0.0000 S 0 0 4.5058 -9.1496 0.0000 O 0 0 3.9327 -8.8225 0.0000 O 0 0 5.2156 -8.0737 0.0000 C 0 0 5.9319 -8.4831 0.0000 C 0 0 6.6445 -8.0674 0.0000 C 0 0 6.6409 -7.2424 0.0000 C 0 0 5.9246 -6.8332 0.0000 C 0 0 5.2120 -7.2488 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 16 20 1 0 20 21 2 0 13 21 1 0 17 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 25 30 1 0 M END > 30431080 > 1 $$$$ SciTegic03261213302D 24 26 0 0 1 0 999 V2000 3.8048 -7.1400 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 4.7620 -8.2133 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2382 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 2 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 30433642 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 1.6689 -5.2382 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2438 -6.6471 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.6026 -6.2012 0.0000 C 0 0 6.4103 -6.3710 0.0000 N 0 0 6.9623 -5.7577 0.0000 C 0 0 7.7692 -5.9289 0.0000 C 0 0 8.0244 -6.7134 0.0000 N 0 0 8.6700 -6.8505 0.0000 C 0 0 7.4726 -7.3267 0.0000 C 0 0 6.6656 -7.1554 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 14 20 1 0 2 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 M END > 30434316 > 1 $$$$ SciTegic03261213302D 28 31 0 0 1 0 999 V2000 3.7992 -7.1308 0.0000 C 0 0 4.2380 -6.6383 0.0000 C 0 0 5.0459 -6.8058 0.0000 C 0 0 5.3048 -7.5877 0.0000 C 0 0 4.8234 -8.2590 0.0000 C 0 0 5.3041 -8.9108 0.0000 N 0 0 6.0861 -8.6606 0.0000 C 0 0 6.7974 -9.0819 0.0000 C 0 0 6.7950 -9.7417 0.0000 C 0 0 7.5192 -8.6614 0.0000 C 0 0 7.5197 -7.8395 0.0000 C 0 0 6.7983 -7.4182 0.0000 C 0 0 6.0865 -7.8388 0.0000 C 0 0 3.9788 -5.8550 0.0000 N 0 0 3.1709 -5.6874 0.0000 C 0 0 2.7320 -6.1800 0.0000 O 0 0 2.9116 -4.9042 0.0000 C 0 0 2.1037 -4.7365 0.0000 C 0 0 1.6648 -5.2291 0.0000 C 0 0 1.8445 -3.9534 0.0000 N 0 0 2.3298 -3.2939 0.0000 N 0 0 1.8494 -2.6419 0.0000 N 0 0 1.0673 -2.8917 0.0000 C 0 0 0.3561 -2.4699 0.0000 C 0 0 -0.3660 -2.8902 0.0000 C 0 0 -0.3669 -3.7120 0.0000 C 0 0 0.3544 -4.1337 0.0000 C 0 0 1.0664 -3.7135 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 4 13 1 0 7 13 1 0 2 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 M END > 30435656 > 1 $$$$ SciTegic03261213302D 23 25 0 0 1 0 999 V2000 2.9809 -9.5534 0.0000 C 0 0 3.1837 -8.9257 0.0000 O 0 0 3.9904 -8.7522 0.0000 C 0 0 4.2435 -7.9685 0.0000 C 0 0 5.0268 -7.7107 0.0000 N 0 0 5.0236 -6.8860 0.0000 N 0 0 4.2422 -6.6456 0.0000 C 0 0 3.9826 -5.8625 0.0000 N 0 0 3.1747 -5.6952 0.0000 C 0 0 2.7361 -6.1878 0.0000 O 0 0 2.9152 -4.9120 0.0000 C 0 0 2.1073 -4.7447 0.0000 C 0 0 1.6685 -5.2373 0.0000 C 0 0 1.8481 -3.9629 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8902 0.0000 C 0 0 0.3551 -2.4691 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7118 0.0000 C 0 0 0.3547 -4.1329 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.7563 -7.3032 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 7 23 1 0 4 23 1 0 M END > 30439214 > 1 $$$$ SciTegic03261213302D 31 34 0 0 1 0 999 V2000 1.6689 -5.2383 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0513 -6.8157 0.0000 C 0 0 5.3093 -7.5992 0.0000 C 0 0 4.7596 -8.2145 0.0000 C 0 0 5.0160 -8.9991 0.0000 C 0 0 4.4652 -9.6138 0.0000 N 0 0 4.6450 -10.4118 0.0000 C 0 0 5.2496 -10.6764 0.0000 O 0 0 3.9307 -10.8245 0.0000 N 0 0 3.3174 -10.2727 0.0000 C 0 0 2.8830 -9.7759 0.0000 C 0 0 3.1231 -10.9034 0.0000 C 0 0 3.6527 -9.5189 0.0000 C 0 0 3.3259 -8.9456 0.0000 O 0 0 3.9520 -8.0460 0.0000 C 0 0 3.6940 -7.2625 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 12 19 1 0 19 20 2 0 10 21 1 0 21 22 2 0 7 22 1 0 2 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 23 31 1 0 26 31 1 0 M END > 30440268 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 5.1480 -9.3753 0.0000 C 0 0 4.4903 -9.4295 0.0000 O 0 0 4.0198 -8.7513 0.0000 C 0 0 3.1975 -8.8179 0.0000 C 0 0 2.7286 -8.1391 0.0000 C 0 0 3.0821 -7.3937 0.0000 C 0 0 2.6124 -6.7148 0.0000 O 0 0 1.9546 -6.7683 0.0000 C 0 0 3.9016 -7.3278 0.0000 C 0 0 4.3732 -8.0059 0.0000 C 0 0 4.3134 -6.6124 0.0000 C 0 0 5.1331 -6.5202 0.0000 C 0 0 5.2988 -5.7120 0.0000 C 0 0 4.5814 -5.3048 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 2 0 3 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 11 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 M END > 30440952 > 1 $$$$ SciTegic03261213302D 24 27 0 0 1 0 999 V2000 1.6715 -5.2448 0.0000 C 0 0 2.1118 -4.7502 0.0000 C 0 0 2.9229 -4.9182 0.0000 C 0 0 3.1834 -5.7043 0.0000 C 0 0 2.7431 -6.1988 0.0000 O 0 0 3.9945 -5.8722 0.0000 N 0 0 4.2550 -6.6584 0.0000 C 0 0 3.8147 -7.1530 0.0000 C 0 0 5.0660 -6.8263 0.0000 C 0 0 5.6198 -6.2195 0.0000 C 0 0 6.3956 -6.4106 0.0000 C 0 0 6.6288 -7.1619 0.0000 C 0 0 6.0913 -7.7651 0.0000 C 0 0 5.3182 -7.5819 0.0000 C 0 0 5.5039 -6.6817 0.0000 C 0 0 1.8517 -3.9653 0.0000 N 0 0 2.3348 -3.2914 0.0000 N 0 0 1.8520 -2.6373 0.0000 N 0 0 1.0672 -2.8887 0.0000 C 0 0 0.3529 -2.4660 0.0000 C 0 0 -0.3716 -2.8883 0.0000 C 0 0 -0.3718 -3.7133 0.0000 C 0 0 0.3525 -4.1360 0.0000 C 0 0 1.0670 -3.7137 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 14 15 1 0 11 15 1 0 2 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 30441262 > 1 $$$$ SciTegic03261213302D 29 33 0 0 1 0 999 V2000 1.6653 -5.2301 0.0000 C 0 0 2.1042 -4.7373 0.0000 C 0 0 2.9126 -4.9049 0.0000 C 0 0 3.1721 -5.6885 0.0000 C 0 0 3.9780 -5.8511 0.0000 C 0 0 4.2479 -6.6422 0.0000 C 0 0 4.8945 -6.7747 0.0000 O 0 0 3.6943 -7.2567 0.0000 N 0 0 3.7853 -8.0730 0.0000 N 0 0 3.0316 -8.4119 0.0000 C 0 0 2.4879 -7.8112 0.0000 C 0 0 1.6677 -7.9043 0.0000 C 0 0 1.1341 -7.2786 0.0000 C 0 0 0.3228 -7.4289 0.0000 C 0 0 0.0474 -8.2065 0.0000 C 0 0 -0.6015 -8.3268 0.0000 F 0 0 0.5832 -8.8338 0.0000 C 0 0 1.3944 -8.6836 0.0000 C 0 0 2.8884 -7.0940 0.0000 C 0 0 2.6164 -6.3129 0.0000 N 0 0 1.8448 -3.9537 0.0000 N 0 0 2.3304 -3.2938 0.0000 N 0 0 1.8497 -2.6416 0.0000 N 0 0 1.0673 -2.8915 0.0000 C 0 0 0.3558 -2.4696 0.0000 C 0 0 -0.3665 -2.8900 0.0000 C 0 0 -0.3674 -3.7122 0.0000 C 0 0 0.3541 -4.1341 0.0000 C 0 0 1.0666 -3.7137 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 12 18 1 0 11 19 2 0 8 19 1 0 19 20 1 0 4 20 2 0 2 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 M END > 30442152 > 1 $$$$ SciTegic03261213302D 29 33 0 0 1 0 999 V2000 1.6652 -5.2301 0.0000 C 0 0 2.1042 -4.7373 0.0000 C 0 0 2.9125 -4.9050 0.0000 C 0 0 3.1720 -5.6885 0.0000 C 0 0 3.9780 -5.8512 0.0000 C 0 0 4.2479 -6.6422 0.0000 C 0 0 4.8945 -6.7748 0.0000 O 0 0 3.6943 -7.2567 0.0000 N 0 0 3.7853 -8.0731 0.0000 N 0 0 3.0315 -8.4119 0.0000 C 0 0 2.4878 -7.8112 0.0000 C 0 0 2.8883 -7.0941 0.0000 C 0 0 2.6164 -6.3129 0.0000 N 0 0 2.8624 -9.2198 0.0000 C 0 0 2.1026 -9.5342 0.0000 C 0 0 1.9952 -10.3523 0.0000 C 0 0 2.6499 -10.8542 0.0000 C 0 0 2.5640 -11.5085 0.0000 F 0 0 3.4119 -10.5382 0.0000 C 0 0 3.5194 -9.7203 0.0000 C 0 0 1.8449 -3.9536 0.0000 N 0 0 2.3304 -3.2938 0.0000 N 0 0 1.8497 -2.6416 0.0000 N 0 0 1.0673 -2.8915 0.0000 C 0 0 0.3559 -2.4696 0.0000 C 0 0 -0.3665 -2.8900 0.0000 C 0 0 -0.3674 -3.7122 0.0000 C 0 0 0.3541 -4.1341 0.0000 C 0 0 1.0665 -3.7137 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 8 12 1 0 12 13 1 0 4 13 2 0 10 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 14 20 1 0 2 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 M END > 30442392 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 -2.3710 -5.0294 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -2.5185 -6.5975 0.0000 C 0 0 -2.5979 -7.4116 0.0000 C 0 0 -2.1067 -7.8524 0.0000 C 0 0 -3.4055 -7.5796 0.0000 N 0 0 -3.8149 -6.8634 0.0000 N 0 0 -4.4711 -6.7916 0.0000 C 0 0 -3.2603 -6.2527 0.0000 C 0 0 -3.3908 -5.6057 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8504 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 1 0 8 10 1 0 4 10 2 0 10 11 1 0 2 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 18 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 24 29 1 0 M END > 30451384 > 1 $$$$ SciTegic03261213302D 27 30 0 0 1 0 999 V2000 -2.3710 -5.0294 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8504 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.1357 -6.6598 0.0000 C 0 0 -1.3913 -7.4442 0.0000 N 0 0 -2.2163 -7.4435 0.0000 N 0 0 -2.6047 -7.9772 0.0000 C 0 0 -2.4705 -6.6587 0.0000 C 0 0 -3.0968 -6.4505 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 9 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 15 20 1 0 2 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 1 0 21 26 2 0 26 27 1 0 M END > 30451386 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 -0.5161 -6.2701 0.0000 C 0 0 -1.0881 -6.5994 0.0000 C 0 0 -1.0886 -7.2594 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 -2.5185 -6.5975 0.0000 N 0 0 -2.5220 -7.4225 0.0000 C 0 0 -3.2383 -7.8318 0.0000 C 0 0 -3.9509 -7.4163 0.0000 O 0 0 -3.9474 -6.5913 0.0000 C 0 0 -3.2312 -6.1819 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 12 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 18 23 1 0 4 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 24 29 1 0 M END > 30451388 > 1 $$$$ SciTegic03261213302D 26 28 0 0 1 0 999 V2000 -2.5203 -7.2574 0.0000 C 0 0 -2.5185 -6.5975 0.0000 C 0 0 -3.0892 -6.2660 0.0000 C 0 0 -1.8027 -6.1863 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 -1.0880 -6.5994 0.0000 N 0 0 -0.5161 -6.2700 0.0000 C 0 0 -1.0885 -7.2593 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 12 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 18 23 1 0 4 24 1 0 24 25 1 0 24 26 1 0 M END > 30451390 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -3.0897 -6.2662 0.0000 C 0 0 -2.5188 -6.5974 0.0000 N 0 0 -2.5203 -7.2574 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 -1.7490 -6.9895 0.0000 C 0 0 -0.9425 -7.1632 0.0000 C 0 0 -0.5280 -6.4498 0.0000 C 0 0 -1.0783 -5.8353 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 12 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 18 23 1 0 4 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 4 27 1 0 M END > 30451392 > 1 $$$$ SciTegic03261213302D 31 35 0 0 1 0 999 V2000 -1.6528 -3.7929 0.0000 O 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.0844 -4.9498 0.0000 N 0 0 -0.3715 -5.3658 0.0000 C 0 0 -0.3749 -6.1913 0.0000 C 0 0 0.2897 -6.6681 0.0000 C 0 0 0.0300 -7.4512 0.0000 C 0 0 -0.7950 -7.4462 0.0000 C 0 0 -1.0452 -6.6601 0.0000 O 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.5144 -4.9469 0.0000 C 0 0 -3.2304 -5.3568 0.0000 C 0 0 -3.9435 -4.9417 0.0000 C 0 0 -3.9404 -4.1168 0.0000 C 0 0 -3.2244 -3.7069 0.0000 C 0 0 -2.5115 -4.1219 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 C 0 0 3.2399 -0.9839 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 5 9 1 0 3 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 2 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 26 31 1 0 M END > 30454850 > 1 $$$$ SciTegic03261213302D 27 29 0 0 1 0 999 V2000 4.1232 -4.4357 0.0000 C 0 0 3.4749 -4.3007 0.0000 C 0 0 3.2679 -3.6717 0.0000 C 0 0 2.9229 -4.9182 0.0000 C 0 0 2 0 0 0 2.1118 -4.7502 0.0000 C 0 0 1.8517 -3.9653 0.0000 N 0 0 2.3348 -3.2914 0.0000 N 0 0 1.8520 -2.6373 0.0000 N 0 0 1.0672 -2.8887 0.0000 C 0 0 0.3529 -2.4660 0.0000 C 0 0 -0.3716 -2.8883 0.0000 C 0 0 -0.3718 -3.7133 0.0000 C 0 0 0.3525 -4.1360 0.0000 C 0 0 1.0670 -3.7137 0.0000 C 0 0 3.1834 -5.7043 0.0000 N 0 0 3.9945 -5.8722 0.0000 C 0 0 4.4348 -5.3776 0.0000 O 0 0 4.2550 -6.6584 0.0000 C 0 0 5.0660 -6.8263 0.0000 C 0 0 5.7290 -6.3647 0.0000 C 0 0 6.1849 -7.0556 0.0000 C 0 0 6.9933 -7.2195 0.0000 C 0 0 7.4321 -6.7236 0.0000 O 0 0 7.2036 -7.8474 0.0000 C 0 0 5.4939 -7.5115 0.0000 C 0 0 4.8626 -7.7113 0.0000 C 0 0 5.9848 -7.9560 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 21 25 1 0 19 25 1 0 25 26 1 0 25 27 1 0 M END > 30455004 > 1 $$$$ SciTegic03261213302D 28 31 0 0 1 0 999 V2000 7.3225 -7.2738 0.0000 C 0 0 6.6761 -7.1403 0.0000 O 0 0 6.1269 -7.7567 0.0000 C 0 0 6.3876 -8.5394 0.0000 C 0 0 5.8401 -9.1565 0.0000 C 0 0 5.0319 -8.9910 0.0000 C 0 0 4.7712 -8.2082 0.0000 C 0 0 5.3187 -7.5910 0.0000 C 0 0 5.0563 -6.8084 0.0000 C 0 0 5.4935 -6.3140 0.0000 C 0 0 4.2475 -6.6438 0.0000 N 0 0 3.9850 -5.8611 0.0000 C 0 0 3.1768 -5.6954 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.4637 -4.2956 0.0000 N 0 0 4.2719 -4.4613 0.0000 C 0 0 4.7100 -3.9676 0.0000 C 0 0 4.5326 -5.2440 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 14 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 12 28 1 0 M END > 30455134 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 6.0581 -9.7828 0.0000 C 0 0 5.8464 -9.1576 0.0000 O 0 0 6.3908 -8.5372 0.0000 C 0 0 7.1996 -8.7000 0.0000 C 0 0 7.7449 -8.0811 0.0000 C 0 0 7.4816 -7.2993 0.0000 C 0 0 6.6729 -7.1364 0.0000 C 0 0 6.1274 -7.7554 0.0000 C 0 0 5.3185 -7.5908 0.0000 C 0 0 5.0562 -6.8082 0.0000 C 0 0 5.4933 -6.3138 0.0000 C 0 0 4.2474 -6.6436 0.0000 N 0 0 3.9849 -5.8610 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.4636 -4.2956 0.0000 N 0 0 4.2718 -4.4613 0.0000 C 0 0 4.7099 -3.9676 0.0000 C 0 0 4.5325 -5.2439 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 15 26 2 0 26 27 1 0 27 28 1 0 27 29 2 0 13 29 1 0 M END > 30455138 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 7.1196 -10.7296 0.0000 C 0 0 6.9111 -10.1035 0.0000 C 0 0 7.4586 -9.4863 0.0000 C 0 0 7.1980 -8.7036 0.0000 C 0 0 6.3898 -8.5380 0.0000 C 0 0 6.1274 -7.7554 0.0000 O 0 0 5.3185 -7.5908 0.0000 C 0 0 5.0561 -6.8082 0.0000 C 0 0 4.2473 -6.6436 0.0000 N 0 0 3.9849 -5.8610 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.4636 -4.2956 0.0000 N 0 0 4.2718 -4.4613 0.0000 C 0 0 4.7099 -3.9676 0.0000 C 0 0 4.5325 -5.2439 0.0000 N 0 0 5.8423 -9.1551 0.0000 C 0 0 6.1029 -9.9378 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 12 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 10 26 1 0 5 27 1 0 27 28 2 0 2 28 1 0 M END > 30455146 > 1 $$$$ SciTegic03261213302D 17 18 0 0 0 0 999 V2000 4.8879 -6.7791 0.0000 C 0 0 4.2420 -6.6454 0.0000 O 0 0 3.9824 -5.8623 0.0000 C 0 0 4.4211 -5.3696 0.0000 O 0 0 3.1746 -5.6950 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 3.3537 -4.4192 0.0000 O 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 M END > 30549506 > 1 $$$$ SciTegic03261213302D 19 20 0 0 1 0 999 V2000 5.2574 -7.4388 0.0000 C 0 0 5.0498 -6.8128 0.0000 O 0 0 4.2420 -6.6454 0.0000 C 0 0 3.8033 -7.1381 0.0000 O 0 0 3.9824 -5.8623 0.0000 C 0 0 3.1746 -5.6950 0.0000 C 0 0 2.7360 -6.1876 0.0000 O 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.6685 -5.2372 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 M END > 30549512 > 1 $$$$ SciTegic03261213302D 28 31 0 0 1 0 999 V2000 4.4229 -5.3707 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 1 0 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0520 -6.8146 0.0000 N 0 0 5.6492 -6.2556 0.0000 N 0 0 6.3666 -6.6629 0.0000 N 0 0 6.2011 -7.4711 0.0000 N 0 0 5.3812 -7.5633 0.0000 C 0 0 5.0520 -8.1354 0.0000 O 0 0 6.7578 -8.0804 0.0000 C 0 0 7.5719 -7.9641 0.0000 C 0 0 8.0808 -8.6132 0.0000 C 0 0 7.7731 -9.3788 0.0000 C 0 0 6.9564 -9.4951 0.0000 C 0 0 6.4474 -8.8459 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 4 8 1 0 8 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 2 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 M END > 30551094 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -2.3710 -5.0294 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.3728 -5.6893 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -2.5185 -6.5975 0.0000 N 0 0 -2.5221 -7.4225 0.0000 C 0 0 -3.2383 -7.8318 0.0000 C 0 0 -3.9510 -7.4163 0.0000 C 0 0 -3.9474 -6.5914 0.0000 C 0 0 -3.2313 -6.1819 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 C 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 10 1 0 2 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 17 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 23 28 1 0 M END > 30553348 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9498 0.0000 N 0 0 -1.8002 -5.3609 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -2.5184 -6.5974 0.0000 O 0 0 -2.5208 -7.4229 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.2364 -8.6597 0.0000 C 0 0 -2.5222 -9.0729 0.0000 C 0 0 -2.5227 -9.7329 0.0000 F 0 0 -1.8074 -8.6609 0.0000 C 0 0 -1.8067 -7.8360 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 C 0 0 3.2399 -0.9839 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 6 12 1 0 2 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 18 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 24 29 1 0 M END > 30553350 > 1 $$$$ SciTegic03261213302D 25 27 0 0 1 0 999 V2000 4.1917 -6.4901 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.7615 -1.1882 0.0000 C 0 0 -1.5122 -0.4018 0.0000 C 0 0 -0.6872 -0.3959 0.0000 C 0 0 -0.4267 -1.1786 0.0000 C 0 0 0.3573 -1.4320 0.0000 C 0 0 0.8474 -0.9899 0.0000 O 0 0 0.4954 -2.0773 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 11 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 18 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 M END > 30562444 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.2320 -6.5177 0.0000 O 0 0 -2.5184 -6.5974 0.0000 N 0 0 -2.5208 -7.4228 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -3.8082 -8.9891 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -1.8067 -7.8359 0.0000 N 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 7 13 1 0 2 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 M END > 30578271 > 1 $$$$ SciTegic03261213302D 28 31 0 0 1 0 999 V2000 3.8220 -5.8301 0.0000 C 0 0 3.1758 -5.6962 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4817 0.0000 S 0 0 -1.6540 -2.8155 0.0000 O 0 0 -1.0804 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -1.7615 -1.1882 0.0000 C 0 0 -1.5122 -0.4018 0.0000 C 0 0 -0.6872 -0.3959 0.0000 C 0 0 -0.4267 -1.1786 0.0000 C 0 0 0.3573 -1.4320 0.0000 C 0 0 0.4954 -2.0773 0.0000 O 0 0 0.9703 -0.8791 0.0000 N 0 0 1.7688 -1.0563 0.0000 C 0 0 2.1792 -0.3406 0.0000 C 0 0 1.6253 0.2708 0.0000 C 0 0 0.8726 -0.0670 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 17 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 24 28 1 0 M END > 30593359 > 1 $$$$ SciTegic03261213302D 28 30 0 0 1 0 999 V2000 3.8220 -5.8301 0.0000 C 0 0 3.1757 -5.6962 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0847 -2.4817 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0803 -3.1416 0.0000 O 0 0 -1.0906 -1.6562 0.0000 N 0 0 -0.3791 -1.2386 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.8081 -1.2489 0.0000 C 0 0 -2.5207 -1.6652 0.0000 C 0 0 -2.5172 -2.3252 0.0000 O 0 0 -3.2380 -1.2567 0.0000 N 0 0 -3.9507 -1.6730 0.0000 C 0 0 -4.5241 -1.3464 0.0000 C 0 0 -3.9472 -2.3330 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 17 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 M END > 30593365 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 3.8220 -5.8301 0.0000 C 0 0 3.1757 -5.6962 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0847 -2.4817 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0803 -3.1416 0.0000 O 0 0 -1.0906 -1.6562 0.0000 N 0 0 -0.3791 -1.2386 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.8081 -1.2489 0.0000 C 0 0 -2.5207 -1.6652 0.0000 C 0 0 -2.5172 -2.3252 0.0000 O 0 0 -3.2380 -1.2567 0.0000 N 0 0 -3.9509 -1.6718 0.0000 C 0 0 -4.6670 -1.2619 0.0000 C 0 0 -4.6700 -0.4370 0.0000 O 0 0 -3.9571 -0.0218 0.0000 C 0 0 -3.2411 -0.4316 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 17 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 25 30 1 0 M END > 30593369 > 1 $$$$ SciTegic03261213302D 31 34 0 0 1 0 999 V2000 3.1237 -5.5393 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0847 -2.4817 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0803 -3.1416 0.0000 O 0 0 -1.0906 -1.6562 0.0000 N 0 0 -0.3791 -1.2386 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.8081 -1.2489 0.0000 C 0 0 -2.5207 -1.6652 0.0000 C 0 0 -2.5172 -2.3252 0.0000 O 0 0 -3.2380 -1.2567 0.0000 N 0 0 -3.9507 -1.6730 0.0000 C 0 0 -4.6679 -1.2644 0.0000 C 0 0 -5.3808 -1.6796 0.0000 C 0 0 -6.0969 -1.2697 0.0000 C 0 0 -6.0999 -0.4448 0.0000 C 0 0 -5.3870 -0.0296 0.0000 C 0 0 -4.6710 -0.4394 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 26 31 1 0 M END > 30593379 > 1 $$$$ SciTegic03261213302D 29 31 0 0 1 0 999 V2000 3.1237 -5.5393 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0847 -2.4817 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0803 -3.1416 0.0000 O 0 0 -1.0906 -1.6562 0.0000 N 0 0 -0.3791 -1.2386 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.8081 -1.2489 0.0000 C 0 0 -2.5207 -1.6652 0.0000 C 0 0 -2.5172 -2.3252 0.0000 O 0 0 -3.2380 -1.2567 0.0000 N 0 0 -3.9507 -1.6730 0.0000 C 0 0 -4.6679 -1.2644 0.0000 C 0 0 -5.3806 -1.6808 0.0000 N 0 0 -5.9542 -1.3541 0.0000 C 0 0 -5.3771 -2.3408 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 M END > 30593391 > 1 $$$$ SciTegic03261213302D 27 29 0 0 1 0 999 V2000 3.1237 -5.5393 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0667 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0847 -2.4817 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0803 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -0.3792 -1.2386 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -1.1026 -0.0063 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.8081 -1.2489 0.0000 C 0 0 -2.5208 -1.6652 0.0000 C 0 0 -2.5173 -2.3252 0.0000 O 0 0 -3.2380 -1.2567 0.0000 N 0 0 -3.9507 -1.6730 0.0000 C 0 0 -4.5243 -1.3463 0.0000 C 0 0 -3.9472 -2.3329 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 M END > 30593401 > 1 $$$$ SciTegic03261213302D 31 34 0 0 1 0 999 V2000 3.1237 -5.5393 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0847 -2.4817 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0803 -3.1416 0.0000 O 0 0 -1.0906 -1.6562 0.0000 N 0 0 -0.3791 -1.2386 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.8081 -1.2489 0.0000 C 0 0 -2.5207 -1.6652 0.0000 C 0 0 -2.5172 -2.3252 0.0000 O 0 0 -3.2380 -1.2567 0.0000 N 0 0 -3.9507 -1.6730 0.0000 C 0 0 -4.6679 -1.2644 0.0000 C 0 0 -5.3806 -1.6808 0.0000 C 0 0 -6.1263 -1.3445 0.0000 C 0 0 -6.6740 -1.9616 0.0000 N 0 0 -6.2563 -2.6731 0.0000 C 0 0 -5.4506 -2.4958 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 27 31 1 0 M END > 30593403 > 1 $$$$ SciTegic03261213302D 29 31 0 0 1 0 999 V2000 3.1237 -5.5393 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0847 -2.4817 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0803 -3.1416 0.0000 O 0 0 -1.0906 -1.6562 0.0000 N 0 0 -0.3791 -1.2386 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.8081 -1.2489 0.0000 C 0 0 -2.5207 -1.6652 0.0000 C 0 0 -2.5172 -2.3252 0.0000 O 0 0 -3.2380 -1.2567 0.0000 N 0 0 -3.9507 -1.6730 0.0000 C 0 0 -4.6679 -1.2644 0.0000 C 0 0 -5.3806 -1.6808 0.0000 C 0 0 -5.9542 -1.3541 0.0000 C 0 0 -5.3771 -2.3408 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 M END > 30593409 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 3.1237 -5.5393 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0803 -3.1416 0.0000 O 0 0 -1.0907 -1.6562 0.0000 N 0 0 -0.3792 -1.2386 0.0000 C 0 0 -0.3852 -0.4136 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -1.8141 -0.4238 0.0000 C 0 0 -1.8081 -1.2488 0.0000 C 0 0 -2.5208 -1.6653 0.0000 C 0 0 -2.5173 -2.3252 0.0000 O 0 0 -3.2381 -1.2566 0.0000 N 0 0 -3.9511 -1.6717 0.0000 C 0 0 -4.6671 -1.2620 0.0000 C 0 0 -4.6701 -0.4369 0.0000 N 0 0 -5.2429 -0.1090 0.0000 C 0 0 -3.9572 -0.0218 0.0000 C 0 0 -3.2412 -0.4316 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 24 30 1 0 M END > 30593413 > 1 $$$$ SciTegic03261213302D 31 34 0 0 1 0 999 V2000 2.7540 -4.8792 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2383 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0847 -2.4817 0.0000 S 0 0 -1.6541 -2.8155 0.0000 O 0 0 -1.0803 -3.1416 0.0000 O 0 0 -1.0906 -1.6562 0.0000 N 0 0 -0.3791 -1.2386 0.0000 C 0 0 -0.3851 -0.4136 0.0000 C 0 0 -1.1025 -0.0063 0.0000 C 0 0 -1.8140 -0.4239 0.0000 C 0 0 -1.8081 -1.2489 0.0000 C 0 0 -2.5207 -1.6652 0.0000 C 0 0 -2.5172 -2.3252 0.0000 O 0 0 -3.2380 -1.2567 0.0000 N 0 0 -3.9507 -1.6730 0.0000 C 0 0 -4.6679 -1.2644 0.0000 C 0 0 -5.3808 -1.6796 0.0000 C 0 0 -6.0969 -1.2697 0.0000 C 0 0 -6.0999 -0.4448 0.0000 C 0 0 -5.3870 -0.0296 0.0000 C 0 0 -4.6710 -0.4394 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 26 31 1 0 M END > 30593443 > 1 $$$$ SciTegic03261213302D 31 34 0 0 1 0 999 V2000 2.7541 -4.8792 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6688 -5.2383 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2915 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0667 -2.8900 0.0000 C 0 0 0.3547 -2.4687 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 S 0 0 -1.0887 -1.8217 0.0000 O 0 0 -0.5152 -2.1481 0.0000 O 0 0 -1.7972 -2.8984 0.0000 N 0 0 -1.7925 -3.7233 0.0000 C 0 0 -2.5046 -4.1400 0.0000 C 0 0 -3.2214 -3.7315 0.0000 C 0 0 -3.2261 -2.9066 0.0000 C 0 0 -2.5140 -2.4900 0.0000 C 0 0 -2.5205 -1.6646 0.0000 C 0 0 -1.9513 -1.3303 0.0000 O 0 0 -3.2382 -1.2569 0.0000 N 0 0 -3.2446 -0.4315 0.0000 C 0 0 -3.9901 -0.0687 0.0000 C 0 0 -4.1782 0.7345 0.0000 C 0 0 -3.6676 1.3825 0.0000 C 0 0 -2.8426 1.3872 0.0000 C 0 0 -2.3245 0.7451 0.0000 C 0 0 -2.5035 -0.0602 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 25 31 1 0 M END > 30593445 > 1 $$$$ SciTegic03261213302D 27 29 0 0 1 0 999 V2000 -3.9596 -7.2464 0.0000 C 0 0 -3.9557 -6.5865 0.0000 C 0 0 -3.2388 -6.1773 0.0000 C 0 0 -3.2340 -5.3519 0.0000 N 0 0 -2.5170 -4.9428 0.0000 C 0 0 -1.9473 -5.2759 0.0000 O 0 0 -2.5123 -4.1174 0.0000 C 0 0 -3.2253 -3.7022 0.0000 C 0 0 -3.2222 -2.8773 0.0000 C 0 0 -2.5063 -2.4674 0.0000 C 0 0 -1.7933 -2.8825 0.0000 C 0 0 -1.7964 -3.7075 0.0000 N 0 0 -1.0830 -4.1229 0.0000 S 0 0 -1.0856 -4.7829 0.0000 O 0 0 -1.6559 -4.4506 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1045 -1.8519 0.0000 C 0 0 2.7506 -1.7167 0.0000 C 0 0 1.6645 -1.3600 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 M END > 30593447 > 1 $$$$ SciTegic03261213302D 28 30 0 0 1 0 999 V2000 -4.5338 -7.7390 0.0000 C 0 0 -3.9606 -7.4119 0.0000 C 0 0 -3.9557 -6.5865 0.0000 C 0 0 -3.2388 -6.1773 0.0000 C 0 0 -3.2340 -5.3519 0.0000 N 0 0 -2.5170 -4.9428 0.0000 C 0 0 -1.9473 -5.2759 0.0000 O 0 0 -2.5123 -4.1174 0.0000 C 0 0 -3.2253 -3.7022 0.0000 C 0 0 -3.2222 -2.8773 0.0000 C 0 0 -2.5063 -2.4674 0.0000 C 0 0 -1.7933 -2.8825 0.0000 C 0 0 -1.7964 -3.7075 0.0000 N 0 0 -1.0830 -4.1229 0.0000 S 0 0 -1.0856 -4.7829 0.0000 O 0 0 -1.6559 -4.4506 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1045 -1.8519 0.0000 C 0 0 2.7506 -1.7167 0.0000 C 0 0 1.6645 -1.3600 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 13 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 M END > 30593451 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -1.6567 -5.2784 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.5137 -5.2812 0.0000 C 0 0 -1.0820 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1043 -1.8505 0.0000 C 0 0 1.6038 -1.1982 0.0000 C 0 0 1.9201 -0.4362 0.0000 C 0 0 2.7381 -0.3291 0.0000 N 0 0 3.0560 0.4326 0.0000 C 0 0 3.8747 0.5386 0.0000 C 0 0 4.1936 1.2994 0.0000 C 0 0 5.0119 1.4038 0.0000 C 0 0 5.5114 0.7472 0.0000 C 0 0 5.1925 -0.0137 0.0000 C 0 0 4.3742 -0.1179 0.0000 C 0 0 3.2399 -0.9839 0.0000 C 0 0 2.9236 -1.7459 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 9 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 18 26 1 0 26 27 1 0 15 27 1 0 M END > 30597421 > 1 $$$$ SciTegic03261213302D 33 37 0 0 0 0 999 V2000 5.1790 -5.3765 0.0000 C 0 0 4.5325 -5.2439 0.0000 C 0 0 3.9849 -5.8611 0.0000 C 0 0 3.1768 -5.6954 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8232 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2273 -2.9121 0.0000 C 0 0 -3.9444 -2.5043 0.0000 C 0 0 -3.9498 -1.6794 0.0000 N 0 0 -4.6665 -1.2700 0.0000 C 0 0 -4.6708 -0.4445 0.0000 C 0 0 -5.3865 -0.0342 0.0000 C 0 0 -5.3891 0.7908 0.0000 C 0 0 -4.6760 1.2055 0.0000 C 0 0 -3.9603 0.7953 0.0000 C 0 0 -3.9576 -0.0297 0.0000 C 0 0 -3.2381 -1.2622 0.0000 C 0 0 -2.5210 -1.6699 0.0000 C 0 0 3.4637 -4.2956 0.0000 C 0 0 4.2718 -4.4613 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 12 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 22 30 1 0 30 31 1 0 19 31 1 0 5 32 1 0 32 33 2 0 2 33 1 0 M END > 30632216 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -3.7994 -5.0223 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -3.2327 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -2.5228 -7.2553 0.0000 C 0 0 -1.8038 -6.1858 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1045 -1.8520 0.0000 C 0 0 2.9124 -1.6828 0.0000 C 0 0 3.1714 -0.8995 0.0000 C 0 0 3.9792 -0.7320 0.0000 C 0 0 4.5281 -1.3479 0.0000 C 0 0 4.2692 -2.1312 0.0000 C 0 0 3.4614 -2.2987 0.0000 C 0 0 -2.5129 -4.9453 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 14 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 7 27 2 0 2 27 1 0 M END > 30632218 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0857 -2.4831 0.0000 C 0 0 -1.0912 -1.8231 0.0000 O 0 0 -1.7973 -2.9015 0.0000 N 0 0 -2.5158 -2.4961 0.0000 C 0 0 -3.2262 -2.9157 0.0000 C 0 0 -3.2180 -3.7408 0.0000 C 0 0 -2.4994 -4.1461 0.0000 C 0 0 -1.7891 -3.7265 0.0000 C 0 0 -3.9287 -4.1605 0.0000 N 0 0 -4.6758 -3.8276 0.0000 C 0 0 -5.2207 -4.4470 0.0000 C 0 0 -4.8000 -5.1566 0.0000 N 0 0 -3.9952 -4.9758 0.0000 N 0 0 -6.0412 -4.3703 0.0000 C 0 0 -6.3170 -3.7707 0.0000 C 0 0 -6.4229 -4.9089 0.0000 C 0 0 -6.6984 -4.3092 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 19 23 1 0 21 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > 31243790 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.5814 -5.3048 0.0000 C 0 0 5.2988 -5.7120 0.0000 C 0 0 5.1331 -6.5202 0.0000 N 0 0 4.3134 -6.6124 0.0000 N 0 0 3.9016 -7.3278 0.0000 C 0 0 3.0821 -7.3937 0.0000 C 0 0 2.7286 -8.1391 0.0000 C 0 0 3.1975 -8.8179 0.0000 C 0 0 4.0198 -8.7513 0.0000 C 0 0 4.3732 -8.0059 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 14 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 31246258 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 8.3934 -8.2208 0.0000 C 0 0 7.7471 -8.0874 0.0000 O 0 0 7.1980 -8.7036 0.0000 C 0 0 7.4586 -9.4863 0.0000 C 0 0 6.9111 -10.1035 0.0000 C 0 0 6.1029 -9.9378 0.0000 C 0 0 5.8423 -9.1551 0.0000 C 0 0 6.3898 -8.5380 0.0000 C 0 0 6.1274 -7.7554 0.0000 C 0 0 5.3185 -7.5908 0.0000 C 0 0 5.0561 -6.8082 0.0000 C 0 0 4.2473 -6.6436 0.0000 N 0 0 3.9849 -5.8610 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.4636 -4.2956 0.0000 N 0 0 4.2718 -4.4613 0.0000 C 0 0 4.7099 -3.9676 0.0000 C 0 0 4.5325 -5.2439 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 15 26 2 0 26 27 1 0 27 28 1 0 27 29 2 0 13 29 1 0 M END > 31432226 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 8.1052 -9.6189 0.0000 C 0 0 7.4586 -9.4863 0.0000 C 0 0 6.9111 -10.1035 0.0000 C 0 0 6.1029 -9.9378 0.0000 C 0 0 5.8423 -9.1551 0.0000 C 0 0 6.3898 -8.5380 0.0000 C 0 0 6.1274 -7.7554 0.0000 O 0 0 5.3185 -7.5908 0.0000 C 0 0 5.0562 -6.8082 0.0000 C 0 0 4.2473 -6.6436 0.0000 N 0 0 3.9849 -5.8610 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.4636 -4.2956 0.0000 N 0 0 4.2718 -4.4613 0.0000 C 0 0 4.7099 -3.9676 0.0000 C 0 0 4.5325 -5.2439 0.0000 N 0 0 7.1980 -8.7036 0.0000 C 0 0 7.6360 -8.2100 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 13 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 11 27 1 0 6 28 2 0 2 28 1 0 28 29 1 0 M END > 31432232 > 1 $$$$ SciTegic03261213302D 10 11 0 0 0 0 999 V2000 0.3585 -1.8127 0.0000 Cl 0 0 0.3562 -2.4710 0.0000 C 0 0 -0.3639 -2.8908 0.0000 C 0 0 -0.3641 -3.7108 0.0000 C 0 0 0.3558 -4.1310 0.0000 C 0 0 1.0660 -3.7112 0.0000 C 0 0 1.8461 -3.9614 0.0000 N 0 0 2.3262 -3.2914 0.0000 N 0 0 1.8464 -2.6412 0.0000 N 0 0 1.0662 -2.8912 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 2 10 1 0 6 10 2 0 M END > 31503879 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 6.6324 -4.3085 0.0000 C 0 0 5.9746 -4.2549 0.0000 C 0 0 5.6208 -3.5091 0.0000 O 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9414 -2.5637 0.0000 N 0 0 0.3526 -2.4681 0.0000 C 0 0 0.3529 -1.8081 0.0000 Br 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 17 19 1 0 12 19 1 0 19 20 2 0 10 20 1 0 M END > 31519027 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 -3.0954 -0.3412 0.0000 Cl 0 0 -2.5249 -0.0094 0.0000 C 0 0 -2.5275 0.8156 0.0000 C 0 0 -1.8143 1.2303 0.0000 C 0 0 -1.0986 0.8200 0.0000 C 0 0 -1.0959 -0.0050 0.0000 C 0 0 -1.8091 -0.4197 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0882 -1.6547 0.0000 N 0 0 -0.3762 -1.2370 0.0000 C 0 0 -0.3813 -0.4116 0.0000 C 0 0 0.1879 -0.0777 0.0000 C 0 0 -1.0840 -2.4802 0.0000 C 0 0 -1.6540 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 1 0 22 23 2 0 15 23 1 0 M END > 31601391 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 6.0338 -9.7922 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 N 0 0 6.1192 -7.7665 0.0000 C 0 0 6.5590 -7.2744 0.0000 O 0 0 5.3116 -7.5980 0.0000 N 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 4.1159 -8.0786 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 6 23 1 0 23 24 2 0 2 24 1 0 23 25 1 0 M END > 31602045 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 4.4214 -5.3698 0.0000 O 0 0 3.9826 -5.8625 0.0000 C 0 0 4.2422 -6.6456 0.0000 C 0 0 5.0501 -6.8130 0.0000 C 0 0 5.3096 -7.5961 0.0000 C 0 0 4.8710 -8.0888 0.0000 O 0 0 6.1175 -7.7634 0.0000 N 0 0 6.3772 -8.5466 0.0000 C 0 0 7.1975 -8.6628 0.0000 C 0 0 7.6232 -9.3691 0.0000 C 0 0 7.3365 -10.1422 0.0000 C 0 0 6.5532 -10.4001 0.0000 C 0 0 5.8632 -9.9484 0.0000 C 0 0 5.7861 -9.1274 0.0000 C 0 0 3.1747 -5.6952 0.0000 N 0 0 2.9152 -4.9120 0.0000 C 0 0 2.1073 -4.7447 0.0000 C 0 0 1.8481 -3.9629 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8902 0.0000 C 0 0 0.3551 -2.4691 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7118 0.0000 C 0 0 0.3547 -4.1329 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 8 14 1 0 2 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 31602173 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 4.5910 -9.4932 0.0000 C 0 0 5.0280 -8.9987 0.0000 C 0 0 4.7661 -8.2158 0.0000 O 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.5343 -5.2483 0.0000 C 0 0 5.1803 -5.3828 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 11 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 31603419 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 3.0983 -7.2863 0.0000 C 0 0 3.7580 -7.2895 0.0000 C 0 0 4.2374 -6.6368 0.0000 C 0 0 3.9786 -5.8549 0.0000 C 0 0 3.1708 -5.6872 0.0000 N 0 0 2.9115 -4.9041 0.0000 C 0 0 2.1037 -4.7365 0.0000 C 0 0 1.8444 -3.9533 0.0000 N 0 0 2.3297 -3.2939 0.0000 N 0 0 1.8493 -2.6420 0.0000 N 0 0 1.0673 -2.8917 0.0000 C 0 0 0.3561 -2.4700 0.0000 C 0 0 -0.3659 -2.8902 0.0000 C 0 0 -0.3667 -3.7120 0.0000 C 0 0 0.3544 -4.1337 0.0000 C 0 0 1.0665 -3.7135 0.0000 C 0 0 5.0198 -6.8855 0.0000 C 0 0 5.7303 -6.4629 0.0000 C 0 0 6.4529 -6.8820 0.0000 C 0 0 6.4549 -7.7038 0.0000 C 0 0 5.7344 -8.1265 0.0000 C 0 0 5.0218 -7.7073 0.0000 C 0 0 4.2407 -7.9598 0.0000 N 0 0 3.9833 -8.7422 0.0000 C 0 0 3.1758 -8.9112 0.0000 C 0 0 2.9696 -9.5378 0.0000 O 0 0 2.7361 -8.4195 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 16 1 0 11 16 1 0 3 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 22 23 1 0 2 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 M END > 31603717 > 1 $$$$ SciTegic03261213302D 22 24 0 0 1 0 999 V2000 0.1879 -0.0777 0.0000 C 0 0 -0.3813 -0.4116 0.0000 C 0 0 -0.3762 -1.2370 0.0000 C 0 0 0.1975 -1.5633 0.0000 C 0 0 -1.0882 -1.6547 0.0000 N 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.8091 -0.4197 0.0000 C 0 0 -2.4780 0.0511 0.0000 C 0 0 -2.2256 0.8365 0.0000 C 0 0 -1.4006 0.8390 0.0000 S 0 0 -1.1432 0.0552 0.0000 C 0 0 -1.0840 -2.4802 0.0000 C 0 0 -1.6540 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 7 11 2 0 5 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 17 21 1 0 21 22 2 0 14 22 1 0 M END > 31604862 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 3.9827 -10.3651 0.0000 F 0 0 4.2654 -9.7688 0.0000 C 0 0 3.7966 -9.0900 0.0000 C 0 0 4.1501 -8.3446 0.0000 C 0 0 4.9695 -8.2786 0.0000 C 0 0 5.4412 -8.9568 0.0000 C 0 0 5.0877 -9.7022 0.0000 C 0 0 5.3812 -7.5633 0.0000 C 0 0 6.2011 -7.4711 0.0000 N 0 0 6.3666 -6.6629 0.0000 N 0 0 5.6492 -6.2556 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 8 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 31605936 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 -1.1016 3.1296 0.0000 C 0 0 -1.1010 2.4696 0.0000 C 0 0 -1.8151 2.0558 0.0000 O 0 0 -1.8143 1.2303 0.0000 C 0 0 -2.5275 0.8156 0.0000 C 0 0 -2.5249 -0.0094 0.0000 C 0 0 -1.8091 -0.4197 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0882 -1.6547 0.0000 N 0 0 -0.3753 -1.2385 0.0000 C 0 0 0.4063 -1.2589 0.0000 C 0 0 -0.0107 -0.5470 0.0000 C 0 0 -1.0840 -2.4802 0.0000 C 0 0 -1.6540 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -1.0959 -0.0050 0.0000 C 0 0 -1.0986 0.8200 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 10 12 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 1 0 22 23 2 0 15 23 1 0 7 24 1 0 24 25 2 0 4 25 1 0 M END > 31606502 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 -0.3785 -6.0350 0.0000 C 0 0 -0.3759 -5.3728 0.0000 C 0 0 0.1991 -5.0441 0.0000 C 0 0 -1.0912 -4.9553 0.0000 N 0 0 -1.8094 -5.3678 0.0000 C 0 0 -1.8117 -6.1960 0.0000 C 0 0 -2.4818 -6.6700 0.0000 C 0 0 -3.1102 -6.4610 0.0000 C 0 0 -2.2267 -7.4574 0.0000 N 0 0 -1.3989 -7.4581 0.0000 N 0 0 -1.0102 -7.9941 0.0000 C 0 0 -1.1425 -6.6711 0.0000 C 0 0 -0.5138 -6.4632 0.0000 C 0 0 -1.0887 -4.1271 0.0000 C 0 0 -1.6615 -3.7945 0.0000 O 0 0 -0.3706 -3.7145 0.0000 C 0 0 -0.3727 -2.8895 0.0000 C 0 0 0.3507 -2.4653 0.0000 C 0 0 1.0661 -2.8860 0.0000 C 0 0 1.0681 -3.7110 0.0000 C 0 0 0.3548 -4.1353 0.0000 C 0 0 1.8535 -3.9606 0.0000 N 0 0 2.3349 -3.3054 0.0000 N 0 0 1.8502 -2.6326 0.0000 N 0 0 2.0566 -2.0034 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 10 12 1 0 6 12 2 0 12 13 1 0 4 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 M END > 31606674 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 4.4229 -5.3706 0.0000 C 0 0 3.9840 -5.8635 0.0000 N 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0519 -6.8145 0.0000 C 0 0 5.3116 -7.5980 0.0000 O 0 0 6.1198 -7.7653 0.0000 C 0 0 6.3806 -8.5481 0.0000 C 0 0 7.1887 -8.7136 0.0000 C 0 0 7.3972 -9.3399 0.0000 C 0 0 7.7363 -8.0967 0.0000 C 0 0 7.4756 -7.3140 0.0000 C 0 0 7.9136 -6.8203 0.0000 C 0 0 6.6675 -7.1483 0.0000 C 0 0 3.1757 -5.6961 0.0000 C 0 0 2.7369 -6.1890 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 6 13 1 0 2 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 31608993 > 1 $$$$ SciTegic03261213302D 27 29 0 0 1 0 999 V2000 1.0891 -8.0379 0.0000 C 0 0 1.5281 -7.5451 0.0000 C 0 0 1.3207 -6.9185 0.0000 C 0 0 0.8819 -7.4113 0.0000 C 0 0 2.3366 -7.7119 0.0000 N 0 0 2.8857 -7.0956 0.0000 C 0 0 2.6782 -6.4690 0.0000 O 0 0 3.6940 -7.2624 0.0000 C 0 0 2 0 0 0 3.9519 -8.0460 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 2 0 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 8 6 1 1 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 13 14 1 1 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 M END > 31609435 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 6.9546 -8.4693 0.0000 C 0 0 6.4720 -8.0191 0.0000 C 0 0 5.6825 -8.2597 0.0000 C 0 0 5.0799 -7.6976 0.0000 C 0 0 4.2697 -7.8531 0.0000 C 0 0 3.8833 -7.1321 0.0000 C 0 0 4.4355 -6.5285 0.0000 N 0 0 5.1823 -6.8790 0.0000 N 0 0 3.0645 -7.0280 0.0000 C 0 0 2.6651 -7.5534 0.0000 O 0 0 2.7448 -6.2669 0.0000 N 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 4 8 2 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 31609659 > 1 $$$$ SciTegic03261213302D 25 28 0 0 1 0 999 V2000 2.6051 -6.7318 0.0000 C 0 0 2.9339 -7.3041 0.0000 C 0 0 2.5194 -8.0180 0.0000 C 0 0 1.8299 -8.3869 0.0000 C 0 0 2.5442 -8.7996 0.0000 C 0 0 3.7579 -7.3056 0.0000 N 0 0 4.2455 -7.9712 0.0000 N 0 0 5.0293 -7.7133 0.0000 C 0 0 5.0261 -6.8881 0.0000 C 0 0 5.5564 -6.4950 0.0000 C 0 0 4.2442 -6.6476 0.0000 C 0 0 3.9845 -5.8640 0.0000 N 0 0 3.1761 -5.6966 0.0000 C 0 0 2.7371 -6.1896 0.0000 O 0 0 2.9164 -4.9129 0.0000 C 0 0 2.1080 -4.7455 0.0000 C 0 0 1.8487 -3.9632 0.0000 N 0 0 2.3303 -3.2914 0.0000 N 0 0 1.8490 -2.6395 0.0000 N 0 0 1.0666 -2.8900 0.0000 C 0 0 0.3547 -2.4686 0.0000 C 0 0 -0.3675 -2.8897 0.0000 C 0 0 -0.3676 -3.7120 0.0000 C 0 0 0.3543 -4.1334 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 5 1 0 2 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 6 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 31610465 > 1 $$$$ SciTegic03261213302D 24 26 0 0 1 0 999 V2000 5.7801 -4.9239 0.0000 C 0 0 5.3405 -5.4157 0.0000 C 0 0 4.5327 -5.2475 0.0000 C 0 0 4.3265 -4.6208 0.0000 C 0 0 3.9828 -5.8625 0.0000 N 0 0 4.2423 -6.6457 0.0000 C 0 0 5.0503 -6.8130 0.0000 C 0 0 5.3793 -7.5616 0.0000 C 0 0 6.1988 -7.4694 0.0000 C 0 0 6.3644 -6.6614 0.0000 S 0 0 5.6472 -6.2544 0.0000 C 0 0 3.1748 -5.6952 0.0000 C 0 0 2.7361 -6.1880 0.0000 O 0 0 2.9152 -4.9120 0.0000 C 0 0 2.1073 -4.7447 0.0000 C 0 0 1.8482 -3.9629 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8485 -2.6398 0.0000 N 0 0 1.0666 -2.8902 0.0000 C 0 0 0.3550 -2.4691 0.0000 C 0 0 -0.3668 -2.8899 0.0000 C 0 0 -0.3670 -3.7118 0.0000 C 0 0 0.3546 -4.1329 0.0000 C 0 0 1.0665 -3.7121 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 7 11 2 0 5 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 31611035 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 5.0499 -8.1328 0.0000 C 0 0 5.3789 -7.5611 0.0000 C 0 0 6.1983 -7.4689 0.0000 N 0 0 6.3638 -6.6612 0.0000 N 0 0 7.1131 -6.3192 0.0000 C 0 0 7.1922 -5.4980 0.0000 C 0 0 7.7923 -5.2240 0.0000 C 0 0 5.6468 -6.2541 0.0000 C 0 0 5.0498 -6.8128 0.0000 C 0 0 4.2420 -6.6454 0.0000 C 0 0 3.9824 -5.8623 0.0000 N 0 0 3.1746 -5.6950 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 4 8 1 0 8 9 2 0 2 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 31611921 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 -5.3815 0.1364 0.0000 C 0 0 -5.3867 0.7963 0.0000 C 0 0 -4.6755 1.2151 0.0000 C 0 0 -4.6808 2.0401 0.0000 C 0 0 -3.9692 2.4573 0.0000 C 0 0 -3.2520 2.0495 0.0000 C 0 0 -3.2466 1.2245 0.0000 C 0 0 -2.5299 0.8150 0.0000 O 0 0 -2.5257 -0.0104 0.0000 C 0 0 -1.8090 -0.4198 0.0000 C 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -0.5181 -1.3220 0.0000 C 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.6538 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -3.9584 0.8074 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 23 24 2 0 16 24 1 0 7 25 2 0 3 25 1 0 M END > 31612128 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 5.4908 -6.3233 0.0000 C 0 0 5.0511 -6.8155 0.0000 C 0 0 5.3090 -7.5990 0.0000 N 0 0 4.7594 -8.2142 0.0000 C 0 0 3.9518 -8.0457 0.0000 C 0 0 3.6939 -7.2622 0.0000 N 0 0 4.2436 -6.6470 0.0000 C 0 0 3.9838 -5.8635 0.0000 N 0 0 3.1757 -5.6961 0.0000 C 0 0 2.9160 -4.9126 0.0000 C 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 31614258 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 9.2693 -6.3637 0.0000 C 0 0 8.8321 -6.8580 0.0000 C 0 0 9.0939 -7.6404 0.0000 C 0 0 8.5474 -8.2584 0.0000 C 0 0 7.7389 -8.0939 0.0000 C 0 0 7.4770 -7.3116 0.0000 C 0 0 8.0236 -6.6936 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.1209 -7.7629 0.0000 N 0 0 5.3127 -7.5972 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3631 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 11 26 1 0 26 27 2 0 8 27 1 0 M END > 31614338 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 5.5587 -5.5991 0.0000 C 0 0 5.6377 -6.2540 0.0000 C 0 0 5.0445 -6.8053 0.0000 C 0 0 4.2379 -6.6381 0.0000 C 0 0 3.9786 -5.8549 0.0000 N 0 0 3.1708 -5.6873 0.0000 C 0 0 2.9115 -4.9041 0.0000 C 0 0 2.1036 -4.7365 0.0000 C 0 0 1.8444 -3.9533 0.0000 N 0 0 2.3296 -3.2938 0.0000 N 0 0 1.8493 -2.6419 0.0000 N 0 0 1.0673 -2.8916 0.0000 C 0 0 0.3561 -2.4700 0.0000 C 0 0 -0.3659 -2.8901 0.0000 C 0 0 -0.3667 -3.7120 0.0000 C 0 0 0.3544 -4.1337 0.0000 C 0 0 1.0664 -3.7135 0.0000 C 0 0 5.3814 -7.5539 0.0000 C 0 0 5.0433 -8.3083 0.0000 C 0 0 5.5427 -8.9779 0.0000 C 0 0 6.3593 -8.8855 0.0000 C 0 0 6.6963 -8.1211 0.0000 C 0 0 6.1980 -7.4615 0.0000 C 0 0 6.3591 -6.6564 0.0000 N 0 0 7.1066 -6.3108 0.0000 C 0 0 7.1818 -5.4893 0.0000 C 0 0 7.7805 -5.2124 0.0000 O 0 0 6.6428 -5.1090 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 3 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 23 24 1 0 2 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 M END > 31616026 > 1 $$$$ SciTegic03261213302D 27 30 0 0 1 0 999 V2000 4.7200 -5.0768 0.0000 N 0 0 5.3750 -5.1576 0.0000 C 0 0 5.7723 -4.6306 0.0000 O 0 0 5.6968 -5.9177 0.0000 C 0 0 5.1999 -6.5767 0.0000 N 0 0 5.5205 -7.3369 0.0000 C 0 0 5.0225 -7.9946 0.0000 C 0 0 4.2039 -7.8921 0.0000 C 0 0 3.8833 -7.1320 0.0000 C 0 0 4.3813 -6.4743 0.0000 C 0 0 3.0644 -7.0278 0.0000 C 0 0 2.6651 -7.5532 0.0000 O 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9265 -6.1616 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9271 -4.8496 0.0000 C 0 0 3.2450 -5.6109 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 10 1 0 9 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 16 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 M END > 31616360 > 1 $$$$ SciTegic03261213302D 25 27 0 0 1 0 999 V2000 5.7822 -4.9245 0.0000 C 0 0 5.3423 -5.4165 0.0000 C 0 0 5.5141 -5.9389 0.0000 C 0 0 4.5342 -5.2482 0.0000 C 0 0 4.3278 -4.6213 0.0000 C 0 0 3.9840 -5.8635 0.0000 N 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0519 -6.8145 0.0000 C 0 0 5.3812 -7.5632 0.0000 O 0 0 6.2010 -7.4710 0.0000 C 0 0 6.3666 -6.6629 0.0000 C 0 0 5.6492 -6.2556 0.0000 C 0 0 3.1757 -5.6961 0.0000 C 0 0 2.7369 -6.1890 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 8 12 2 0 6 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 31617862 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 -0.9562 1.3706 0.0000 C 0 0 -1.4464 0.9285 0.0000 C 0 0 -1.2745 0.1211 0.0000 C 0 0 -0.4887 -0.1319 0.0000 C 0 0 0.0009 0.3107 0.0000 C 0 0 -1.8864 -0.4309 0.0000 N 0 0 -2.6945 -0.2647 0.0000 N 0 0 -3.1024 -0.9820 0.0000 C 0 0 -3.7583 -1.0552 0.0000 C 0 0 -2.5463 -1.5915 0.0000 C 0 0 -1.8052 -1.2450 0.0000 C 0 0 -1.0884 -1.6545 0.0000 N 0 0 -1.0842 -2.4800 0.0000 C 0 0 -1.6542 -2.8128 0.0000 O 0 0 -0.3674 -2.8897 0.0000 C 0 0 -0.3676 -3.7120 0.0000 C 0 0 0.3544 -4.1334 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8487 -3.9632 0.0000 N 0 0 2.3302 -3.2914 0.0000 N 0 0 1.8490 -2.6395 0.0000 N 0 0 1.0666 -2.8900 0.0000 C 0 0 0.3547 -2.4686 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 6 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 1 0 22 23 2 0 15 23 1 0 M END > 31618050 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 7.0278 -3.7145 0.0000 F 0 0 7.2385 -4.3400 0.0000 C 0 0 8.0472 -4.5028 0.0000 C 0 0 8.3106 -5.2847 0.0000 C 0 0 7.7651 -5.9036 0.0000 C 0 0 6.9564 -5.7408 0.0000 C 0 0 6.4094 -6.3591 0.0000 C 0 0 5.6005 -6.1950 0.0000 N 0 0 5.0529 -6.8121 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.5317 -5.2465 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 6.6931 -4.9589 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 11 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 6 27 2 0 2 27 1 0 M END > 31618756 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 3.5122 -8.5382 0.0000 C 0 0 3.9520 -8.0460 0.0000 C 0 0 4.7596 -8.2145 0.0000 C 0 0 5.3093 -7.5992 0.0000 C 0 0 5.9553 -7.7341 0.0000 C 0 0 5.0513 -6.8157 0.0000 C 0 0 5.4911 -6.3235 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.6940 -7.2625 0.0000 C 0 0 3.0479 -7.1277 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 8 23 2 0 2 23 1 0 23 24 1 0 M END > 31618908 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 -3.8113 -0.0940 0.0000 C 0 0 -3.2392 -0.4230 0.0000 O 0 0 -2.5248 -0.0095 0.0000 C 0 0 -2.5274 0.8155 0.0000 C 0 0 -1.8142 1.2302 0.0000 C 0 0 -1.0985 0.8199 0.0000 C 0 0 -1.0959 -0.0051 0.0000 C 0 0 -1.8090 -0.4198 0.0000 C 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -0.3761 -1.2371 0.0000 C 0 0 -0.3813 -0.4117 0.0000 C 0 0 0.1879 -0.0778 0.0000 C 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.6539 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 10 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 23 24 2 0 16 24 1 0 M END > 31619340 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 0.9028 1.1524 0.0000 C 0 0 0.3316 0.8218 0.0000 C 0 0 -0.3840 1.2333 0.0000 O 0 0 -1.0984 0.8198 0.0000 C 0 0 -1.8141 1.2301 0.0000 C 0 0 -2.5272 0.8154 0.0000 C 0 0 -2.5247 -0.0095 0.0000 C 0 0 -1.8090 -0.4199 0.0000 C 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -0.3761 -1.2371 0.0000 C 0 0 -0.3812 -0.4117 0.0000 C 0 0 0.1880 -0.0779 0.0000 O 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.6538 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -1.0958 -0.0052 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 10 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 23 24 2 0 16 24 1 0 8 25 2 0 4 25 1 0 M END > 31619932 > 1 $$$$ SciTegic03261213302D 29 33 0 0 0 0 999 V2000 2.9126 -4.9050 0.0000 C 0 0 2.1044 -4.7374 0.0000 C 0 0 1.8449 -3.9537 0.0000 N 0 0 2.3304 -3.2939 0.0000 N 0 0 1.8498 -2.6416 0.0000 N 0 0 1.0674 -2.8915 0.0000 C 0 0 0.3558 -2.4696 0.0000 C 0 0 -0.3667 -2.8900 0.0000 C 0 0 -0.3674 -3.7122 0.0000 C 0 0 0.3541 -4.1341 0.0000 C 0 0 1.0665 -3.7137 0.0000 C 0 0 3.1721 -5.6887 0.0000 N 0 0 3.9804 -5.8563 0.0000 C 0 0 4.2398 -6.6400 0.0000 C 0 0 5.0474 -6.8087 0.0000 C 0 0 5.3051 -7.5924 0.0000 N 0 0 4.7552 -8.2075 0.0000 C 0 0 3.9476 -8.0388 0.0000 N 0 0 3.6899 -7.2550 0.0000 C 0 0 5.0101 -8.9926 0.0000 C 0 0 4.4608 -9.6060 0.0000 C 0 0 4.7249 -10.3952 0.0000 C 0 0 5.5308 -10.5641 0.0000 C 0 0 5.7873 -11.3465 0.0000 C 0 0 6.5932 -11.5154 0.0000 C 0 0 7.1425 -10.9019 0.0000 C 0 0 6.8859 -10.1194 0.0000 C 0 0 6.0800 -9.9506 0.0000 C 0 0 5.8235 -9.1682 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 1 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 23 28 1 0 28 29 2 0 20 29 1 0 M END > 31620532 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 -0.3803 -0.5771 0.0000 C 0 0 -0.3761 -1.2371 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.8090 -0.4198 0.0000 C 0 0 -2.5257 -0.0103 0.0000 O 0 0 -2.5301 0.8151 0.0000 C 0 0 -1.8169 1.2298 0.0000 C 0 0 -1.8194 2.0548 0.0000 C 0 0 -2.5351 2.4651 0.0000 C 0 0 -3.2483 2.0504 0.0000 C 0 0 -3.2458 1.2254 0.0000 C 0 0 -3.8162 0.8936 0.0000 F 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.6539 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 12 13 1 0 3 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 23 24 2 0 16 24 1 0 M END > 31620542 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 7.6470 -5.1748 0.0000 F 0 0 7.0873 -5.5245 0.0000 C 0 0 6.3589 -5.1373 0.0000 C 0 0 5.6593 -5.5745 0.0000 C 0 0 5.6885 -6.3961 0.0000 C 0 0 6.4166 -6.7862 0.0000 C 0 0 7.1162 -6.3490 0.0000 C 0 0 5.0255 -6.8877 0.0000 C 0 0 5.0287 -7.7127 0.0000 N 0 0 4.2451 -7.9706 0.0000 N 0 0 3.7576 -7.3051 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 8 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 31621088 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -3.0329 2.1903 0.0000 C 0 0 -2.4048 1.9877 0.0000 C 0 0 -1.7930 2.5413 0.0000 C 0 0 -1.0078 2.2882 0.0000 C 0 0 -0.8343 1.4816 0.0000 C 0 0 -1.4461 0.9281 0.0000 C 0 0 -1.2742 0.1207 0.0000 C 0 0 -1.8860 -0.4313 0.0000 N 0 0 -2.6942 -0.2650 0.0000 N 0 0 -3.1020 -0.9822 0.0000 C 0 0 -3.7579 -1.0555 0.0000 C 0 0 -2.5460 -1.5916 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0882 -1.6547 0.0000 N 0 0 -1.0840 -2.4802 0.0000 C 0 0 -1.6540 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -2.2314 1.1812 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 20 24 1 0 24 25 2 0 17 25 1 0 6 26 2 0 2 26 1 0 M END > 31621496 > 1 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 8.3792 -8.2268 0.0000 C 0 0 7.7329 -8.0944 0.0000 C 0 0 7.1857 -8.7112 0.0000 N 0 0 6.3778 -8.5456 0.0000 C 0 0 5.9400 -9.0390 0.0000 O 0 0 6.1173 -7.7632 0.0000 N 0 0 5.3095 -7.5959 0.0000 C 0 0 5.0499 -6.8128 0.0000 C 0 0 4.2421 -6.6455 0.0000 C 0 0 3.8034 -7.1381 0.0000 O 0 0 3.9826 -5.8623 0.0000 N 0 0 3.1746 -5.6950 0.0000 C 0 0 2.9151 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 6.6647 -7.1464 0.0000 C 0 0 7.4724 -7.3120 0.0000 C 0 0 6.4563 -6.5206 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 6 24 1 0 24 25 2 0 2 25 1 0 24 26 1 0 M END > 31622336 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 4.2797 -10.8865 0.0000 C 0 0 4.7200 -10.3952 0.0000 C 0 0 4.4636 -9.6110 0.0000 C 0 0 5.0142 -8.9964 0.0000 S 0 0 4.7579 -8.2122 0.0000 C 0 0 5.3073 -7.5973 0.0000 N 0 0 5.0494 -6.8140 0.0000 C 0 0 4.2422 -6.6456 0.0000 C 0 0 3.9826 -5.8625 0.0000 C 0 0 3.1747 -5.6952 0.0000 N 0 0 2.9152 -4.9120 0.0000 C 0 0 2.1073 -4.7447 0.0000 C 0 0 1.8481 -3.9629 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8902 0.0000 C 0 0 0.3551 -2.4691 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7118 0.0000 C 0 0 0.3547 -4.1329 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.6928 -7.2606 0.0000 C 0 0 3.9506 -8.0438 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 8 22 1 0 22 23 2 0 5 23 1 0 M END > 31622678 > 1 $$$$ SciTegic03261213302D 26 30 0 0 1 0 999 V2000 2.8824 -7.0873 0.0000 C 0 0 3.6909 -7.2537 0.0000 C 0 0 2 0 0 0 4.2424 -6.6306 0.0000 C 0 0 5.0483 -6.7997 0.0000 C 0 0 5.3028 -7.5920 0.0000 C 0 0 4.7534 -8.2052 0.0000 N 0 0 5.0100 -8.9876 0.0000 C 0 0 4.4606 -9.6009 0.0000 C 0 0 3.6547 -9.4318 0.0000 C 0 0 3.3981 -8.6494 0.0000 C 0 0 3.9475 -8.0361 0.0000 C 0 0 1 0 0 0 2.6217 -6.3042 0.0000 N 0 0 1.8139 -6.1366 0.0000 C 0 0 1.5550 -5.3532 0.0000 C 0 0 2.1039 -4.7374 0.0000 C 0 0 2.9118 -4.9048 0.0000 C 0 0 3.1706 -5.6881 0.0000 C 0 0 1.8449 -3.9536 0.0000 N 0 0 2.3304 -3.2939 0.0000 N 0 0 1.8498 -2.6416 0.0000 N 0 0 1.0673 -2.8914 0.0000 C 0 0 0.3559 -2.4696 0.0000 C 0 0 -0.3665 -2.8900 0.0000 C 0 0 -0.3674 -3.7122 0.0000 C 0 0 0.3541 -4.1342 0.0000 C 0 0 1.0665 -3.7137 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 1 2 11 1 0 6 11 1 0 1 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 31625290 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 3.8325 -1.0111 0.0000 C 0 0 4.4781 -1.1480 0.0000 C 0 0 5.0943 -0.5993 0.0000 C 0 0 5.8064 -1.0157 0.0000 N 0 0 5.6305 -1.8217 0.0000 N 0 0 6.1751 -2.4401 0.0000 C 0 0 6.9845 -2.2780 0.0000 C 0 0 7.5306 -2.8962 0.0000 C 0 0 8.3392 -2.7325 0.0000 C 0 0 8.6016 -1.9504 0.0000 C 0 0 8.0556 -1.3320 0.0000 C 0 0 8.2655 -0.7063 0.0000 F 0 0 7.2470 -1.4957 0.0000 C 0 0 4.8157 -1.8931 0.0000 C 0 0 4.3976 -2.6049 0.0000 N 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0252 0.0000 O 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 7 13 1 0 5 14 1 0 2 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 2 0 19 27 1 0 M END > 31625604 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 -0.5181 -1.3221 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -1.8047 -1.2453 0.0000 C 0 0 -1.8089 -0.4199 0.0000 C 0 0 -2.5256 -0.0104 0.0000 O 0 0 -2.5298 0.8150 0.0000 C 0 0 -1.8168 1.2297 0.0000 C 0 0 -1.8193 2.0546 0.0000 C 0 0 -2.5350 2.4649 0.0000 C 0 0 -3.2482 2.0502 0.0000 C 0 0 -3.2456 1.2252 0.0000 C 0 0 -3.9599 0.8118 0.0000 C 0 0 -4.6755 1.2233 0.0000 C 0 0 -5.2467 0.8928 0.0000 C 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.6538 -2.8128 0.0000 O 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 20 24 1 0 24 25 2 0 17 25 1 0 M END > 31625830 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 3.3577 -10.1866 0.0000 N 0 0 2.9179 -9.6949 0.0000 C 0 0 2.2724 -9.8301 0.0000 O 0 0 3.1757 -8.9112 0.0000 C 0 0 3.9832 -8.7422 0.0000 C 0 0 4.2406 -7.9598 0.0000 N 0 0 3.7580 -7.2895 0.0000 C 0 0 4.2374 -6.6368 0.0000 C 0 0 3.9786 -5.8549 0.0000 C 0 0 3.1708 -5.6873 0.0000 N 0 0 2.9115 -4.9041 0.0000 C 0 0 2.1037 -4.7365 0.0000 C 0 0 1.8443 -3.9533 0.0000 N 0 0 2.3296 -3.2939 0.0000 N 0 0 1.8492 -2.6420 0.0000 N 0 0 1.0672 -2.8917 0.0000 C 0 0 0.3561 -2.4700 0.0000 C 0 0 -0.3659 -2.8902 0.0000 C 0 0 -0.3668 -3.7120 0.0000 C 0 0 0.3545 -4.1337 0.0000 C 0 0 1.0665 -3.7135 0.0000 C 0 0 5.0198 -6.8855 0.0000 C 0 0 5.7303 -6.4629 0.0000 C 0 0 6.4529 -6.8820 0.0000 C 0 0 6.4549 -7.7038 0.0000 C 0 0 5.7343 -8.1265 0.0000 C 0 0 5.0218 -7.7073 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 8 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 6 27 1 0 22 27 1 0 M END > 31626192 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 4.4129 -9.8414 0.0000 C 0 0 5.0578 -9.7027 0.0000 C 0 0 5.3110 -8.9190 0.0000 C 0 0 6.0942 -8.6612 0.0000 N 0 0 6.0911 -7.8365 0.0000 N 0 0 5.3096 -7.5961 0.0000 C 0 0 5.0501 -6.8130 0.0000 S 0 0 4.2422 -6.6456 0.0000 C 0 0 3.9826 -5.8625 0.0000 C 0 0 4.4214 -5.3698 0.0000 O 0 0 3.1747 -5.6952 0.0000 N 0 0 2.9152 -4.9120 0.0000 C 0 0 2.1073 -4.7447 0.0000 C 0 0 1.8481 -3.9629 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8902 0.0000 C 0 0 0.3551 -2.4691 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7118 0.0000 C 0 0 0.3547 -4.1329 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 4.8238 -8.2536 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 6 23 2 0 3 23 1 0 M END > 32220775 > 1 $$$$ SciTegic03261213302D 26 28 0 0 1 0 999 V2000 -2.5106 -4.2848 0.0000 C 0 0 -2.5132 -4.9448 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -0.3699 -5.3628 0.0000 C 0 0 0.2021 -5.0335 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -2.5176 -6.5983 0.0000 C 0 0 -2.5182 -7.4233 0.0000 C 0 0 -1.8041 -7.8364 0.0000 C 0 0 -1.8031 -8.6618 0.0000 O 0 0 -1.2313 -8.9915 0.0000 C 0 0 -1.0893 -7.4245 0.0000 C 0 0 -1.0886 -6.5995 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 4 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 12 17 1 0 17 18 1 0 3 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 2 0 19 26 1 0 M END > 32221697 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 8.0070 -8.3837 0.0000 C 0 0 7.5610 -7.8975 0.0000 C 0 0 6.7555 -8.0761 0.0000 S 0 0 6.1986 -7.4692 0.0000 C 0 0 5.3792 -7.5614 0.0000 N 0 0 5.0501 -6.8130 0.0000 C 0 0 4.2422 -6.6456 0.0000 C 0 0 3.9826 -5.8625 0.0000 C 0 0 4.4214 -5.3698 0.0000 O 0 0 3.1747 -5.6952 0.0000 N 0 0 2.9152 -4.9120 0.0000 C 0 0 2.1073 -4.7447 0.0000 C 0 0 1.8481 -3.9629 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8902 0.0000 C 0 0 0.3551 -2.4691 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7118 0.0000 C 0 0 0.3547 -4.1329 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 5.6472 -6.2543 0.0000 C 0 0 6.3642 -6.6614 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 6 22 2 0 22 23 1 0 4 23 1 0 M END > 32221911 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 2.8768 -9.8896 0.0000 O 0 0 3.5319 -9.9704 0.0000 C 0 0 3.7892 -10.5781 0.0000 O 0 0 4.0288 -9.3113 0.0000 C 0 0 3.7069 -8.5512 0.0000 N 0 0 4.2039 -7.8921 0.0000 C 0 0 5.0225 -7.9946 0.0000 C 0 0 5.5205 -7.3369 0.0000 C 0 0 5.1999 -6.5767 0.0000 C 0 0 4.3813 -6.4743 0.0000 C 0 0 3.8833 -7.1320 0.0000 C 0 0 3.0644 -7.0278 0.0000 C 0 0 2.6651 -7.5532 0.0000 O 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9265 -6.1616 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9271 -4.8496 0.0000 C 0 0 3.2451 -5.6109 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 17 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 M END > 32222393 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 0.3356 -7.2662 0.0000 C 0 0 0.3383 -6.6064 0.0000 N 0 0 0.9111 -6.2790 0.0000 C 0 0 -0.3744 -6.1905 0.0000 C 0 0 -0.3712 -5.3653 0.0000 C 0 0 -1.0839 -4.9493 0.0000 N 0 0 -1.7996 -5.3603 0.0000 C 0 0 -1.8020 -6.1856 0.0000 C 0 0 -1.1351 -6.6589 0.0000 S 0 0 -1.3906 -7.4431 0.0000 C 0 0 -2.2154 -7.4424 0.0000 C 0 0 -2.4696 -6.6578 0.0000 C 0 0 -3.0957 -6.4497 0.0000 C 0 0 -1.0815 -4.1241 0.0000 C 0 0 -1.6522 -3.7928 0.0000 O 0 0 -0.3661 -3.7130 0.0000 C 0 0 -0.3681 -2.8910 0.0000 C 0 0 0.3527 -2.4683 0.0000 C 0 0 1.0655 -2.8875 0.0000 C 0 0 1.0675 -3.7095 0.0000 C 0 0 0.3568 -4.1323 0.0000 C 0 0 1.8501 -3.9582 0.0000 N 0 0 2.3297 -3.3054 0.0000 N 0 0 1.8468 -2.6350 0.0000 N 0 0 2.0525 -2.0080 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 8 12 2 0 12 13 1 0 6 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 M END > 32222607 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 -0.3736 -6.0245 0.0000 C 0 0 -0.3709 -5.3648 0.0000 C 0 0 -1.0835 -4.9489 0.0000 N 0 0 -1.7989 -5.3598 0.0000 C 0 0 -1.8013 -6.1849 0.0000 C 0 0 -2.4688 -6.6570 0.0000 O 0 0 -2.2147 -7.4414 0.0000 N 0 0 -1.3901 -7.4421 0.0000 C 0 0 -0.9051 -8.1078 0.0000 C 0 0 -0.0847 -8.0211 0.0000 O 0 0 0.3037 -8.5543 0.0000 C 0 0 -1.1346 -6.6581 0.0000 N 0 0 -1.0811 -4.1239 0.0000 C 0 0 -1.6516 -3.7926 0.0000 O 0 0 -0.3658 -3.7129 0.0000 C 0 0 -0.3678 -2.8911 0.0000 C 0 0 0.3528 -2.4685 0.0000 C 0 0 1.0655 -2.8876 0.0000 C 0 0 1.0675 -3.7094 0.0000 C 0 0 0.3569 -4.1321 0.0000 C 0 0 1.8498 -3.9581 0.0000 N 0 0 2.3293 -3.3054 0.0000 N 0 0 1.8466 -2.6351 0.0000 N 0 0 2.0522 -2.0083 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 8 12 1 0 5 12 2 0 3 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 18 23 1 0 23 24 1 0 M END > 32222643 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 0.1952 -6.5239 0.0000 C 0 0 -0.3749 -6.1912 0.0000 C 0 0 -0.3715 -5.3658 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.8050 -7.0117 0.0000 C 0 0 -1.8074 -7.8372 0.0000 C 0 0 -2.5231 -8.2476 0.0000 C 0 0 -2.5255 -9.0726 0.0000 C 0 0 -1.8121 -9.4871 0.0000 C 0 0 -1.0965 -9.0767 0.0000 C 0 0 -1.0942 -8.2516 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 3 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 4 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 M END > 32224331 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 5.5509 0.6052 0.0000 C 0 0 5.0143 0.2210 0.0000 C 0 0 5.0944 -0.5992 0.0000 C 0 0 5.8065 -1.0157 0.0000 N 0 0 5.6306 -1.8216 0.0000 N 0 0 4.8158 -1.8931 0.0000 C 0 0 4.3977 -2.6049 0.0000 N 0 0 3.5723 -2.5992 0.0000 C 0 0 3.2464 -2.0252 0.0000 O 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 4.4782 -1.1480 0.0000 C 0 0 3.8326 -1.0111 0.0000 C 0 0 6.1759 -2.4413 0.0000 C 0 0 5.9752 -3.2386 0.0000 C 0 0 6.5677 -3.8126 0.0000 C 0 0 7.3611 -3.5867 0.0000 C 0 0 7.5621 -2.7864 0.0000 C 0 0 6.9696 -2.2123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 13 18 1 0 18 19 2 0 11 19 1 0 6 20 2 0 3 20 1 0 20 21 1 0 5 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 M END > 32226035 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 4.8907 -10.4265 0.0000 C 0 0 5.5366 -10.5622 0.0000 C 0 0 6.0879 -9.9478 0.0000 C 0 0 6.8955 -10.1162 0.0000 C 0 0 7.4451 -9.5010 0.0000 C 0 0 7.1872 -8.7174 0.0000 C 0 0 6.3795 -8.5490 0.0000 C 0 0 6.1199 -7.7654 0.0000 N 0 0 5.3116 -7.5980 0.0000 C 0 0 4.8727 -8.0909 0.0000 O 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.8300 -9.1641 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 7 27 2 0 3 27 1 0 M END > 32226549 > 1 $$$$ SciTegic03261213302D 24 26 0 0 1 0 999 V2000 2.2851 -9.8490 0.0000 C 0 0 2.9300 -9.7104 0.0000 C 0 0 3.1835 -8.9253 0.0000 C 0 0 3.9902 -8.7518 0.0000 C 0 0 4.4326 -9.2412 0.0000 C 0 0 4.2433 -7.9682 0.0000 C 0 0 5.0265 -7.7104 0.0000 N 0 0 5.0233 -6.8858 0.0000 N 0 0 4.2420 -6.6454 0.0000 C 0 0 3.9824 -5.8623 0.0000 N 0 0 3.1746 -5.6950 0.0000 C 0 0 2.7360 -6.1876 0.0000 O 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.7561 -7.3030 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 9 24 1 0 6 24 1 0 M END > 32226879 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 8.0912 -9.6358 0.0000 C 0 0 7.4451 -9.5010 0.0000 C 0 0 6.8955 -10.1163 0.0000 C 0 0 6.0879 -9.9478 0.0000 C 0 0 5.8300 -9.1642 0.0000 C 0 0 6.3796 -8.5490 0.0000 C 0 0 6.1199 -7.7654 0.0000 N 0 0 5.3116 -7.5980 0.0000 C 0 0 4.8727 -8.0909 0.0000 O 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 3.8048 -7.1400 0.0000 O 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 7.1872 -8.7174 0.0000 C 0 0 7.6269 -8.2252 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 6 26 2 0 2 26 1 0 26 27 1 0 M END > 32227343 > 1 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 7.1018 -10.7431 0.0000 F 0 0 6.8955 -10.1162 0.0000 C 0 0 7.4451 -9.5010 0.0000 C 0 0 7.1872 -8.7174 0.0000 C 0 0 6.3795 -8.5490 0.0000 C 0 0 6.1199 -7.7654 0.0000 N 0 0 5.3116 -7.5980 0.0000 C 0 0 4.8727 -8.0909 0.0000 O 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 3.8048 -7.1400 0.0000 O 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.8300 -9.1641 0.0000 C 0 0 6.0879 -9.9478 0.0000 C 0 0 5.6481 -10.4399 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 5 25 1 0 25 26 2 0 2 26 1 0 26 27 1 0 M END > 32228359 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 0.3038 -8.5541 0.0000 C 0 0 -0.0846 -8.0210 0.0000 C 0 0 -0.9050 -8.1077 0.0000 C 0 0 -1.3900 -7.4420 0.0000 C 0 0 -2.2146 -7.4413 0.0000 O 0 0 -2.4687 -6.6569 0.0000 N 0 0 -1.8012 -6.1848 0.0000 C 0 0 -1.7988 -5.3598 0.0000 C 0 0 -1.0834 -4.9489 0.0000 N 0 0 -0.3709 -5.3647 0.0000 C 0 0 -0.3736 -6.0244 0.0000 C 0 0 -1.0811 -4.1239 0.0000 C 0 0 -1.6515 -3.7926 0.0000 O 0 0 -0.3657 -3.7129 0.0000 C 0 0 -0.3677 -2.8911 0.0000 C 0 0 0.3529 -2.4685 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3570 -4.1321 0.0000 C 0 0 1.8498 -3.9581 0.0000 N 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8466 -2.6351 0.0000 N 0 0 2.0522 -2.0084 0.0000 C 0 0 -1.1346 -6.6580 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 9 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 17 22 1 0 22 23 1 0 7 24 1 0 4 24 2 0 M END > 32229313 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 0.1952 -6.5240 0.0000 C 0 0 -0.3749 -6.1913 0.0000 C 0 0 -0.3716 -5.3659 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -2.5176 -6.5983 0.0000 C 0 0 -2.5182 -7.4233 0.0000 C 0 0 -1.8041 -7.8364 0.0000 C 0 0 -1.8031 -8.6618 0.0000 S 0 0 -1.2313 -8.9915 0.0000 C 0 0 -1.0893 -7.4245 0.0000 C 0 0 -1.0886 -6.5995 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 9 12 1 0 12 13 2 0 6 13 1 0 4 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 M END > 32229637 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 -0.5137 -5.2812 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8026 -6.1863 0.0000 C 0 0 -2.5184 -6.5974 0.0000 O 0 0 -2.5208 -7.4228 0.0000 C 0 0 -1.8067 -7.8359 0.0000 C 0 0 -1.8074 -8.6609 0.0000 C 0 0 -1.2361 -8.9914 0.0000 C 0 0 -2.5222 -9.0728 0.0000 C 0 0 -3.2363 -8.6597 0.0000 C 0 0 -3.2356 -7.8347 0.0000 C 0 0 -3.8068 -7.5042 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 6 12 1 0 12 13 1 0 2 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 M END > 32230795 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 -0.9378 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3566 -4.1326 0.0000 C 0 0 1.0676 -3.7096 0.0000 C 0 0 1.8504 -3.9584 0.0000 N 0 0 2.3301 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3525 -2.4680 0.0000 C 0 0 -0.3685 -2.8909 0.0000 C 0 0 -1.0862 -2.4832 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5235 -1.3235 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8156 -0.5902 0.0000 C 0 0 -2.3845 -0.9246 0.0000 C 0 0 -2.3796 -1.5845 0.0000 C 0 0 3.1555 -3.3093 0.0000 C 0 0 3.6214 -2.6317 0.0000 C 0 0 4.4439 -2.6971 0.0000 C 0 0 4.7984 -3.4420 0.0000 C 0 0 5.4563 -3.4943 0.0000 F 0 0 4.3306 -4.1215 0.0000 C 0 0 3.5082 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 4 8 1 0 8 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 6 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 18 24 1 0 M END > 32318670 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 2.7576 -8.6021 0.0000 C 0 0 3.4197 -8.6016 0.0000 C 0 0 3.7770 -9.1590 0.0000 C 0 0 4.1934 -8.5766 0.0000 C 0 0 4.7604 -8.0058 0.0000 N 0 0 4.6806 -7.1826 0.0000 C 0 0 5.2424 -6.8322 0.0000 O 0 0 3.9624 -6.7402 0.0000 C 0 0 3.9506 -5.9227 0.0000 N 0 0 3.1791 -5.6954 0.0000 C 0 0 2.9190 -4.9101 0.0000 C 0 0 2.1081 -4.7419 0.0000 C 0 0 1.8479 -3.9557 0.0000 N 0 0 2.3350 -3.2938 0.0000 N 0 0 1.8528 -2.6395 0.0000 N 0 0 1.0679 -2.8901 0.0000 C 0 0 0.3541 -2.4669 0.0000 C 0 0 -0.3707 -2.8886 0.0000 C 0 0 -0.3715 -3.7135 0.0000 C 0 0 0.3523 -4.1368 0.0000 C 0 0 1.0671 -3.7151 0.0000 C 0 0 2.6903 -6.3482 0.0000 N 0 0 3.1865 -7.0175 0.0000 C 0 0 2.9312 -7.7844 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 10 22 1 0 22 23 1 0 8 23 2 0 23 24 1 0 2 24 1 0 M END > 32368501 > 1 $$$$ SciTegic03261213302D 27 30 0 0 1 0 999 V2000 -4.5210 -2.7964 0.0000 C 0 0 -3.9485 -2.4656 0.0000 O 0 0 -3.2319 -2.8784 0.0000 C 0 0 -3.2280 -3.7120 0.0000 C 0 0 -2.5140 -4.1253 0.0000 C 0 0 -2.5152 -4.9503 0.0000 N 0 0 -1.8012 -5.3636 0.0000 C 0 0 -1.8020 -6.0247 0.0000 O 0 0 -1.0862 -4.9520 0.0000 C 0 0 -1.0851 -4.1270 0.0000 C 0 0 -0.3684 -3.7144 0.0000 C 0 0 -0.3708 -2.8899 0.0000 C 0 0 0.3516 -2.4663 0.0000 C 0 0 1.0658 -2.8866 0.0000 C 0 0 1.0678 -3.7103 0.0000 C 0 0 0.3555 -4.1340 0.0000 C 0 0 1.8520 -3.9596 0.0000 N 0 0 2.3326 -3.3055 0.0000 N 0 0 1.8488 -2.6334 0.0000 N 0 0 2.0550 -2.0053 0.0000 C 0 0 -1.7991 -3.7137 0.0000 C 0 0 -1.7979 -2.8887 0.0000 C 0 0 -1.0797 -2.4789 0.0000 O 0 0 -1.0759 -1.8176 0.0000 C 0 0 -2.5169 -2.4667 0.0000 C 0 0 -2.5173 -1.6398 0.0000 O 0 0 -3.0900 -1.3092 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 14 19 1 0 19 20 1 0 10 21 1 0 5 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 22 25 2 0 3 25 1 0 25 26 1 0 26 27 1 0 M END > 32369449 > 1 $$$$ SciTegic03261213302D 22 24 0 0 1 0 999 V2000 -3.8011 -5.0338 0.0000 C 0 0 -3.2292 -5.3631 0.0000 O 0 0 -2.5145 -4.9499 0.0000 C 0 0 -2.5153 -4.2899 0.0000 O 0 0 -1.7992 -5.3617 0.0000 C 0 0 1 0 0 0 -1.7999 -6.1867 0.0000 C 0 0 -1.0858 -6.5997 0.0000 C 0 0 1 0 0 0 -1.0863 -7.2597 0.0000 O 0 0 -0.3710 -6.1879 0.0000 C 0 0 -0.3703 -5.3629 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.0821 -4.1243 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 3 1 6 5 6 1 0 6 7 1 0 7 8 1 6 7 9 1 0 9 10 1 0 10 11 1 0 5 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 16 21 1 0 21 22 1 0 M END > 32369785 > 1 $$$$ SciTegic03261213302D 22 25 0 0 1 0 999 V2000 2.7391 -6.1909 0.0000 O 0 0 3.1796 -5.6965 0.0000 C 0 0 2.9193 -4.9103 0.0000 C 0 0 2.1083 -4.7420 0.0000 C 0 0 1.8480 -3.9558 0.0000 N 0 0 2.3352 -3.2938 0.0000 N 0 0 1.8530 -2.6394 0.0000 N 0 0 1.0679 -2.8901 0.0000 C 0 0 0.3540 -2.4668 0.0000 C 0 0 -0.3708 -2.8886 0.0000 C 0 0 -0.3717 -3.7136 0.0000 C 0 0 0.3523 -4.1370 0.0000 C 0 0 1.0670 -3.7150 0.0000 C 0 0 3.9883 -5.8644 0.0000 N 0 0 4.3080 -6.5210 0.0000 C 0 0 2 0 0 0 4.9924 -7.2242 0.0000 C 0 0 5.6166 -6.8756 0.0000 C 0 0 5.8989 -5.8043 0.0000 N 0 0 5.2843 -5.0357 0.0000 C 0 0 4.5725 -5.3525 0.0000 C 0 0 1 0 0 0 5.1891 -5.7283 0.0000 C 0 0 5.0533 -6.4661 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 1 16 17 1 0 17 18 1 0 18 19 1 0 20 19 1 1 14 20 1 0 20 21 1 0 21 22 1 0 15 22 1 0 M END > 32372799 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 8.3778 -8.2429 0.0000 C 0 0 7.7319 -8.1072 0.0000 N 0 0 7.4753 -7.3232 0.0000 C 0 0 6.6679 -7.1534 0.0000 C 0 0 6.1173 -7.7678 0.0000 N 0 0 6.3740 -8.5519 0.0000 C 0 0 7.1814 -8.7215 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 4.2438 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.6940 -7.2624 0.0000 N 0 0 3.9519 -8.0460 0.0000 C 0 0 3.5122 -8.5381 0.0000 N 0 0 4.7596 -8.2144 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 2 7 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 10 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 8 27 1 0 M END > 32373547 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 3.3467 -8.8937 0.0000 C 0 0 3.9919 -8.7549 0.0000 C 0 0 4.4345 -9.2445 0.0000 C 0 0 4.2452 -7.9708 0.0000 C 0 0 5.0288 -7.7129 0.0000 O 0 0 5.0256 -6.8878 0.0000 N 0 0 4.2439 -6.6473 0.0000 C 0 0 3.7577 -7.3052 0.0000 C 0 0 3.9842 -5.8637 0.0000 C 0 0 4.4231 -5.3708 0.0000 O 0 0 3.1759 -5.6963 0.0000 N 0 0 2.9162 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3547 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3543 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 4 8 2 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 32373707 > 1 $$$$ SciTegic03261213302D 29 33 0 0 0 0 999 V2000 6.6309 -5.7078 0.0000 O 0 0 6.0481 -5.3980 0.0000 C 0 0 6.0192 -4.5735 0.0000 C 0 0 5.2908 -4.1862 0.0000 C 0 0 4.5912 -4.6235 0.0000 C 0 0 4.6204 -5.4451 0.0000 C 0 0 5.3484 -5.8352 0.0000 C 0 0 3.9575 -5.9367 0.0000 C 0 0 3.9606 -6.7617 0.0000 C 0 0 3.1770 -7.0196 0.0000 N 0 0 2.6896 -6.3540 0.0000 C 0 0 3.1757 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.6302 -7.2443 0.0000 C 0 0 5.4032 -6.9639 0.0000 C 0 0 6.0343 -7.4953 0.0000 C 0 0 5.8896 -8.3075 0.0000 C 0 0 5.1139 -8.5883 0.0000 C 0 0 4.4828 -8.0569 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 8 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 9 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 M END > 32373769 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 6.8596 -5.8766 0.0000 C 0 0 6.4191 -6.3696 0.0000 N 0 0 5.6035 -6.1971 0.0000 C 0 0 5.0556 -6.8140 0.0000 C 0 0 4.2459 -6.6462 0.0000 C 0 0 3.8060 -7.1398 0.0000 O 0 0 3.9860 -5.8610 0.0000 N 0 0 3.1762 -5.6931 0.0000 C 0 0 2.9163 -4.9080 0.0000 C 0 0 2.1066 -4.7400 0.0000 C 0 0 1.8466 -3.9549 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8515 -2.6403 0.0000 N 0 0 1.0677 -2.8907 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7145 0.0000 C 0 0 5.3233 -7.6035 0.0000 C 0 0 4.8857 -8.0992 0.0000 O 0 0 6.1314 -7.7694 0.0000 C 0 0 6.3916 -8.5523 0.0000 C 0 0 7.1998 -8.7182 0.0000 C 0 0 7.4084 -9.3456 0.0000 C 0 0 7.7476 -8.1013 0.0000 C 0 0 7.4874 -7.3184 0.0000 C 0 0 6.6793 -7.1525 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 4 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 2 0 2 28 1 0 22 28 1 0 M END > 32374011 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 6.9698 -9.8165 0.0000 C 0 0 7.0365 -9.1598 0.0000 C 0 0 7.5718 -9.5460 0.0000 C 0 0 7.6385 -8.8894 0.0000 O 0 0 6.3669 -8.6772 0.0000 C 0 0 5.6972 -8.1945 0.0000 C 0 0 5.0287 -7.7128 0.0000 C 0 0 5.0256 -6.8878 0.0000 O 0 0 4.2438 -6.6472 0.0000 C 0 0 3.7576 -7.3051 0.0000 C 0 0 4.2451 -7.9707 0.0000 C 0 0 3.9841 -5.8636 0.0000 C 0 0 4.4230 -5.3707 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 3 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 7 11 2 0 9 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 32374195 > 1 $$$$ SciTegic03261213302D 26 30 0 0 0 0 999 V2000 -3.1498 1.5972 0.0000 O 0 0 -2.4898 1.6002 0.0000 C 0 0 -2.0806 2.3171 0.0000 N 0 0 -2.4964 3.0302 0.0000 C 0 0 -2.4762 3.8118 0.0000 C 0 0 -3.1880 3.3948 0.0000 C 0 0 -2.0747 0.8883 0.0000 C 0 0 -2.4023 0.1472 0.0000 C 0 0 -1.7969 -0.4079 0.0000 C 0 0 -1.8099 -1.2350 0.0000 C 0 0 -1.0862 -1.6533 0.0000 N 0 0 -0.3721 -1.2458 0.0000 C 0 0 -0.3641 -0.4100 0.0000 C 0 0 -1.0828 -0.0004 0.0000 N 0 0 -1.2527 0.8032 0.0000 N 0 0 -1.0832 -2.4788 0.0000 C 0 0 -1.6536 -2.8107 0.0000 O 0 0 -0.3670 -2.8893 0.0000 C 0 0 -0.3675 -3.7122 0.0000 C 0 0 0.3544 -4.1335 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3300 -3.2913 0.0000 N 0 0 1.8487 -2.6395 0.0000 N 0 0 1.0666 -2.8900 0.0000 C 0 0 0.3547 -2.4688 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 4 6 1 0 2 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 14 15 1 0 7 15 2 0 11 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 21 25 1 0 25 26 2 0 18 26 1 0 M END > 32374671 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 4.4098 -5.3579 0.0000 O 0 0 3.9720 -5.8493 0.0000 C 0 0 4.2307 -6.6308 0.0000 C 0 0 5.0373 -6.7978 0.0000 N 0 0 5.2836 -7.6304 0.0000 C 0 0 6.0834 -7.9323 0.0000 C 0 0 6.7815 -7.4983 0.0000 O 0 0 6.7477 -6.8350 0.0000 C 0 0 7.6298 -6.5833 0.0000 C 0 0 7.8827 -5.7748 0.0000 C 0 0 7.3119 -5.1638 0.0000 C 0 0 6.4881 -5.3610 0.0000 C 0 0 6.1769 -6.2239 0.0000 C 0 0 5.5456 -6.1460 0.0000 C 0 0 3.1659 -5.6822 0.0000 N 0 0 2.9072 -4.9006 0.0000 C 0 0 2.1011 -4.7335 0.0000 C 0 0 1.8424 -3.9520 0.0000 N 0 0 2.3266 -3.2938 0.0000 N 0 0 1.8472 -2.6434 0.0000 N 0 0 1.0670 -2.8925 0.0000 C 0 0 0.3573 -2.4718 0.0000 C 0 0 -0.3632 -2.8911 0.0000 C 0 0 -0.3640 -3.7111 0.0000 C 0 0 0.3556 -4.1319 0.0000 C 0 0 1.0661 -3.7126 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 13 14 1 0 4 14 1 0 2 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 32374921 > 1 $$$$ SciTegic03261213302D 28 32 0 0 0 0 999 V2000 2.7370 -6.1892 0.0000 O 0 0 3.1759 -5.6963 0.0000 C 0 0 2.9162 -4.9128 0.0000 C 0 0 2.1079 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3301 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3547 -2.4687 0.0000 C 0 0 -0.3674 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.9843 -5.8637 0.0000 N 0 0 4.2397 -6.6460 0.0000 C 0 0 5.0569 -6.8219 0.0000 C 0 0 5.6026 -6.2002 0.0000 N 0 0 6.4240 -6.1953 0.0000 N 0 0 6.6726 -5.4070 0.0000 C 0 0 6.0124 -4.9372 0.0000 C 0 0 5.3470 -5.4186 0.0000 C 0 0 4.5393 -5.2397 0.0000 C 0 0 7.4523 -5.1404 0.0000 C 0 0 7.9494 -5.5745 0.0000 O 0 0 7.6120 -4.3304 0.0000 N 0 0 8.3930 -4.0633 0.0000 C 0 0 8.8892 -3.4590 0.0000 C 0 0 9.1546 -4.2402 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 17 21 1 0 21 22 1 0 14 22 1 0 19 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 26 28 1 0 M END > 32375449 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 2.8291 -7.5432 0.0000 C 0 0 2.3934 -7.0479 0.0000 C 0 0 1.5844 -7.2095 0.0000 C 0 0 1.0396 -6.5900 0.0000 C 0 0 1.2508 -5.9651 0.0000 C 0 0 0.2320 -6.7513 0.0000 C 0 0 -0.1137 -7.5015 0.0000 N 0 0 -0.9179 -7.4057 0.0000 N 0 0 -1.0868 -6.6023 0.0000 C 0 0 -1.8045 -6.1922 0.0000 C 0 0 -1.7957 -5.3568 0.0000 C 0 0 -1.0815 -4.9503 0.0000 N 0 0 -0.3587 -5.3693 0.0000 C 0 0 -0.3726 -6.1958 0.0000 C 0 0 -1.0802 -4.1253 0.0000 C 0 0 -1.6511 -3.7948 0.0000 O 0 0 -0.3654 -3.7134 0.0000 C 0 0 -0.3677 -2.8910 0.0000 C 0 0 0.3529 -2.4683 0.0000 C 0 0 1.0654 -2.8875 0.0000 C 0 0 1.0674 -3.7093 0.0000 C 0 0 0.3568 -4.1319 0.0000 C 0 0 1.8497 -3.9580 0.0000 N 0 0 2.3292 -3.3055 0.0000 N 0 0 1.8465 -2.6351 0.0000 N 0 0 2.0522 -2.0084 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 6 14 1 0 9 14 2 0 12 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 M END > 32375747 > 1 $$$$ SciTegic03261213302D 25 28 0 0 1 0 999 V2000 0.2069 -7.6934 0.0000 C 0 0 -0.4201 -7.8996 0.0000 C 0 0 -0.6769 -8.6836 0.0000 C 0 0 -1.5019 -8.6817 0.0000 C 0 0 -1.7550 -7.8965 0.0000 S 0 0 -1.0864 -7.4251 0.0000 C 0 0 -1.0858 -6.5998 0.0000 C 0 0 2 0 0 0 -1.7999 -6.1867 0.0000 C 0 0 -1.7992 -5.3617 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 1 0 0 0 0.2004 -6.5182 0.0000 O 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 2 6 2 0 7 6 1 6 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 12 1 0 12 13 1 1 10 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 M END > 32376039 > 1 $$$$ SciTegic03261213302D 20 23 0 0 1 0 999 V2000 2.0551 -4.5891 0.0000 C 0 0 1.8480 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8483 -2.6399 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 -0.3666 -2.8900 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0664 -3.7120 0.0000 C 0 0 -1.0819 -2.4788 0.0000 C 0 0 -1.0905 -1.6447 0.0000 C 0 0 -1.8050 -1.2387 0.0000 C 0 0 -1.8082 -0.5791 0.0000 O 0 0 -2.5275 -1.6583 0.0000 N 0 0 -2.5130 -2.4848 0.0000 C 0 0 -3.1170 -3.0407 0.0000 N 0 0 -2.7707 -3.7908 0.0000 N 0 0 -1.9668 -3.6942 0.0000 C 0 0 -1.7985 -2.8907 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 11 20 1 0 16 20 1 0 M END > 32378143 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 2.9152 -4.9120 0.0000 C 0 0 3.1747 -5.6951 0.0000 C 0 0 3.9826 -5.8624 0.0000 N 0 0 4.2422 -6.6456 0.0000 C 0 0 5.0501 -6.8130 0.0000 C 0 0 5.3792 -7.5613 0.0000 O 0 0 6.1986 -7.4692 0.0000 N 0 0 6.3642 -6.6614 0.0000 C 0 0 5.6471 -6.2543 0.0000 N 0 0 7.1153 -6.3203 0.0000 C 0 0 7.8491 -6.6751 0.0000 O 0 0 8.4125 -6.0729 0.0000 C 0 0 8.0140 -5.3511 0.0000 C 0 0 7.2042 -5.5071 0.0000 C 0 0 2.1072 -4.7447 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4691 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1329 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 5 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 10 14 2 0 1 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 32378357 > 1 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 5.9619 -7.7262 0.0000 C 0 0 5.3152 -7.5945 0.0000 O 0 0 5.0528 -6.8120 0.0000 C 0 0 4.2447 -6.6463 0.0000 C 0 0 3.9840 -5.8635 0.0000 C 0 0 3.1757 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5316 -5.2465 0.0000 N 0 0 5.3397 -5.4121 0.0000 C 0 0 5.6004 -6.1949 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 5 18 2 0 18 19 1 0 19 20 2 0 3 20 1 0 M END > 32379553 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 -3.5832 -4.8485 0.0000 C 0 0 -3.1962 -4.3138 0.0000 C 0 0 -3.4659 -3.7114 0.0000 C 0 0 -2.3764 -4.3980 0.0000 C 0 0 -1.8245 -3.7847 0.0000 N 0 0 -1.0812 -4.1261 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0076 0.0000 C 0 0 -1.1567 -4.9406 0.0000 N 0 0 -1.9637 -5.1124 0.0000 N 0 0 -0.5399 -5.4892 0.0000 C 0 0 -0.7729 -6.2815 0.0000 C 0 0 -0.2020 -6.8770 0.0000 C 0 0 0.5993 -6.6802 0.0000 N 0 0 0.8294 -5.8879 0.0000 C 0 0 0.2583 -5.2925 0.0000 C 0 0 0.4423 -4.6586 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 10 15 1 0 15 16 1 0 6 17 1 0 17 18 1 0 4 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 M END > 32379719 > 1 $$$$ SciTegic03261213302D 22 25 0 0 1 0 999 V2000 2.0527 -4.5863 0.0000 C 0 0 1.8461 -3.9614 0.0000 N 0 0 2.3262 -3.2913 0.0000 N 0 0 1.8463 -2.6413 0.0000 N 0 0 1.0661 -2.8912 0.0000 C 0 0 0.3561 -2.4710 0.0000 C 0 0 -0.3636 -2.8903 0.0000 C 0 0 -0.3641 -3.7110 0.0000 C 0 0 0.3559 -4.1312 0.0000 C 0 0 1.0660 -3.7113 0.0000 C 0 0 -1.0792 -2.4833 0.0000 C 0 0 -1.6471 -2.8164 0.0000 O 0 0 -1.0851 -1.6966 0.0000 N 0 0 -1.4038 -0.4656 0.0000 C 0 0 1 0 0 0 -2.3209 -0.7823 0.0000 C 0 0 -1.9278 -1.1608 0.0000 C 0 0 -0.7660 -0.6768 0.0000 C 0 0 2 0 0 0 -1.1684 0.1318 0.0000 C 0 0 -0.7968 0.9162 0.0000 C 0 0 -0.2696 1.3104 0.0000 O 0 0 -1.4037 0.9652 0.0000 N 0 0 -1.7426 0.1782 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 6 15 16 1 0 17 16 1 1 13 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 14 22 1 0 M END > 32380125 > 1 $$$$ SciTegic03261213302D 23 26 0 0 0 0 999 V2000 1.4703 -5.7304 0.0000 C 0 0 0.8294 -5.8879 0.0000 C 0 0 0.2583 -5.2924 0.0000 C 0 0 -0.5399 -5.4891 0.0000 C 0 0 -0.7729 -6.2815 0.0000 C 0 0 -0.2020 -6.8769 0.0000 C 0 0 0.5993 -6.6802 0.0000 N 0 0 -1.1567 -4.9406 0.0000 N 0 0 -1.9637 -5.1124 0.0000 N 0 0 -2.3764 -4.3980 0.0000 C 0 0 -3.0328 -4.3292 0.0000 C 0 0 -1.8245 -3.7847 0.0000 N 0 0 -1.0811 -4.1261 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 4 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 8 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 17 22 1 0 22 23 1 0 M END > 32380891 > 1 $$$$ SciTegic03261213302D 22 25 0 0 0 0 999 V2000 4.4229 -5.3707 0.0000 O 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0256 -6.8877 0.0000 C 0 0 5.0287 -7.7127 0.0000 C 0 0 4.2451 -7.9706 0.0000 N 0 0 3.7576 -7.3051 0.0000 N 0 0 5.6983 -8.1953 0.0000 C 0 0 6.4683 -8.3182 0.0000 C 0 0 5.9280 -8.9417 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 2 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 15 19 1 0 17 20 1 0 20 21 1 0 21 22 1 0 20 22 1 0 M END > 32380927 > 1 $$$$ SciTegic03261213302D 27 31 0 0 1 0 999 V2000 3.9297 -7.8755 0.0000 O 0 0 3.6951 -7.2577 0.0000 C 0 0 1 0 0 0 2.8979 -7.0874 0.0000 C 0 0 2.6235 -6.3078 0.0000 N 0 0 1.8152 -6.1404 0.0000 C 0 0 1.5559 -5.3560 0.0000 C 0 0 2.1056 -4.7393 0.0000 C 0 0 2.9144 -4.9069 0.0000 C 0 0 3.1737 -5.6913 0.0000 C 0 0 1.8462 -3.9546 0.0000 N 0 0 2.3323 -3.2938 0.0000 N 0 0 1.8510 -2.6407 0.0000 N 0 0 1.0676 -2.8909 0.0000 C 0 0 0.3551 -2.4684 0.0000 C 0 0 -0.3682 -2.8894 0.0000 C 0 0 -0.3691 -3.7128 0.0000 C 0 0 0.3534 -4.1352 0.0000 C 0 0 1.0667 -3.7143 0.0000 C 0 0 3.4165 -6.4725 0.0000 C 0 0 3.9554 -5.8483 0.0000 C 0 0 4.7728 -6.0093 0.0000 C 0 0 5.0439 -6.7880 0.0000 N 0 0 5.8538 -6.9425 0.0000 C 0 0 6.1248 -7.7212 0.0000 C 0 0 5.5859 -8.3454 0.0000 C 0 0 4.7760 -8.1909 0.0000 C 0 0 4.5050 -7.4122 0.0000 C 0 0 1 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 2 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 27 26 1 1 2 27 1 0 22 27 1 0 M END > 32381731 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 1.9996 -8.0360 0.0000 C 0 0 2.6596 -8.0372 0.0000 S 0 0 3.0741 -7.3234 0.0000 C 0 0 3.8995 -7.3249 0.0000 C 0 0 4.3133 -6.6124 0.0000 C 0 0 5.1331 -6.5202 0.0000 C 0 0 5.2988 -5.7120 0.0000 N 0 0 4.5813 -5.3048 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.6898 -7.1295 0.0000 C 0 0 5.5007 -7.9297 0.0000 C 0 0 6.1013 -8.4951 0.0000 C 0 0 6.8914 -8.2576 0.0000 C 0 0 7.0807 -7.4547 0.0000 C 0 0 6.4800 -6.8892 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 5 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 6 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 M END > 32382015 > 1 $$$$ SciTegic03261213302D 27 31 0 0 1 0 999 V2000 -3.8015 -4.0265 0.0000 C 0 0 -3.2268 -3.6995 0.0000 C 0 0 -2.5149 -4.1165 0.0000 C 0 0 -2.5203 -4.9415 0.0000 N 0 0 -1.8035 -5.3671 0.0000 C 0 0 -1.8097 -6.0284 0.0000 O 0 0 -1.0864 -4.9592 0.0000 C 0 0 -1.0860 -4.1255 0.0000 C 0 0 -0.3684 -3.7145 0.0000 C 0 0 -0.3708 -2.8899 0.0000 C 0 0 0.3515 -2.4663 0.0000 C 0 0 1.0659 -2.8865 0.0000 C 0 0 1.0677 -3.7104 0.0000 C 0 0 0.3555 -4.1339 0.0000 C 0 0 1.8519 -3.9596 0.0000 N 0 0 2.3327 -3.3055 0.0000 N 0 0 1.8489 -2.6335 0.0000 N 0 0 2.0550 -2.0053 0.0000 C 0 0 -1.7978 -3.7086 0.0000 C 0 0 -1.7924 -2.8836 0.0000 C 0 0 -2.5043 -2.4667 0.0000 C 0 0 -3.2214 -2.8746 0.0000 C 0 0 -3.9349 -2.4566 0.0000 N 0 0 -4.6822 -2.7928 0.0000 C 0 0 -5.2303 -2.1742 0.0000 C 0 0 -4.8114 -1.4616 0.0000 C 0 0 -4.0043 -1.6400 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 12 17 1 0 17 18 1 0 8 19 1 0 3 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 2 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 23 27 1 0 M END > 32382883 > 1 $$$$ SciTegic03261213302D 22 25 0 0 0 0 999 V2000 3.7671 -0.4856 0.0000 C 0 0 3.0143 -0.1470 0.0000 C 0 0 2.9296 0.6736 0.0000 C 0 0 2.1766 1.0107 0.0000 C 0 0 1.5083 0.5270 0.0000 C 0 0 1.5929 -0.2937 0.0000 C 0 0 2.3460 -0.6306 0.0000 C 0 0 3.8505 -1.3054 0.0000 C 0 0 4.5627 -1.7218 0.0000 N 0 0 4.3869 -2.5277 0.0000 N 0 0 3.5721 -2.5992 0.0000 C 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 3.2345 -1.8541 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 1 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 15 20 1 0 20 21 2 0 13 21 1 0 11 22 2 0 8 22 1 0 M END > 32383393 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 6.7947 -9.7411 0.0000 C 0 0 6.7970 -9.0815 0.0000 C 0 0 7.5188 -8.6610 0.0000 C 0 0 7.5193 -7.8392 0.0000 C 0 0 6.7979 -7.4179 0.0000 C 0 0 6.0862 -7.8384 0.0000 N 0 0 5.3045 -7.5874 0.0000 C 0 0 5.0456 -6.8055 0.0000 C 0 0 4.2378 -6.6380 0.0000 C 0 0 3.7991 -7.1306 0.0000 O 0 0 3.9786 -5.8548 0.0000 N 0 0 3.1707 -5.6873 0.0000 C 0 0 2.9115 -4.9041 0.0000 C 0 0 2.1037 -4.7364 0.0000 C 0 0 1.8444 -3.9533 0.0000 N 0 0 2.3296 -3.2939 0.0000 N 0 0 1.8493 -2.6419 0.0000 N 0 0 1.0673 -2.8917 0.0000 C 0 0 0.3562 -2.4700 0.0000 C 0 0 -0.3658 -2.8902 0.0000 C 0 0 -0.3668 -3.7120 0.0000 C 0 0 0.3544 -4.1337 0.0000 C 0 0 1.0664 -3.7135 0.0000 C 0 0 4.8232 -8.2586 0.0000 C 0 0 5.3038 -8.9104 0.0000 N 0 0 6.0857 -8.6602 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 7 24 2 0 24 25 1 0 25 26 2 0 2 26 1 0 6 26 1 0 M END > 32383395 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 7.8231 -8.9438 0.0000 C 0 0 7.4455 -8.4019 0.0000 O 0 0 6.6225 -8.4715 0.0000 C 0 0 6.3418 -9.0694 0.0000 O 0 0 6.1508 -7.7946 0.0000 C 0 0 5.3373 -7.7915 0.0000 C 0 0 5.1028 -6.9943 0.0000 C 0 0 4.3388 -6.7368 0.0000 C 0 0 3.9819 -5.8567 0.0000 N 0 0 4.4667 -5.2557 0.0000 C 0 0 5.2618 -5.1474 0.0000 C 0 0 5.8692 -5.7057 0.0000 C 0 0 5.7898 -6.5432 0.0000 N 0 0 6.4335 -7.0439 0.0000 N 0 0 3.1734 -5.6901 0.0000 C 0 0 2.7341 -6.1831 0.0000 O 0 0 2.9139 -4.9059 0.0000 C 0 0 2.1051 -4.7382 0.0000 C 0 0 1.8455 -3.9540 0.0000 N 0 0 2.3313 -3.2939 0.0000 N 0 0 1.8504 -2.6411 0.0000 N 0 0 1.0674 -2.8912 0.0000 C 0 0 0.3555 -2.4690 0.0000 C 0 0 -0.3674 -2.8897 0.0000 C 0 0 -0.3682 -3.7125 0.0000 C 0 0 0.3538 -4.1347 0.0000 C 0 0 1.0666 -3.7140 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 7 13 1 0 13 14 1 0 5 14 2 0 9 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 M END > 32383879 > 1 $$$$ SciTegic03261213302D 18 21 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0829 -2.4785 0.0000 C 0 0 -1.8255 -2.8216 0.0000 N 0 0 -2.3788 -2.2097 0.0000 C 0 0 -1.9678 -1.4943 0.0000 N 0 0 -1.1605 -1.6642 0.0000 N 0 0 -3.1995 -2.2976 0.0000 C 0 0 -3.8547 -2.7203 0.0000 C 0 0 -3.8690 -1.8954 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 11 15 1 0 13 16 1 0 16 17 1 0 17 18 1 0 16 18 1 0 M END > 32384515 > 1 $$$$ SciTegic03261213302D 26 30 0 0 0 0 999 V2000 3.7842 -7.0941 0.0000 O 0 0 4.2285 -6.6029 0.0000 C 0 0 3.9912 -5.8651 0.0000 N 0 0 3.1797 -5.6967 0.0000 C 0 0 2.9194 -4.9104 0.0000 C 0 0 2.1084 -4.7422 0.0000 C 0 0 1.8481 -3.9559 0.0000 N 0 0 2.3353 -3.2939 0.0000 N 0 0 1.8529 -2.6393 0.0000 N 0 0 1.0679 -2.8901 0.0000 C 0 0 0.3539 -2.4668 0.0000 C 0 0 -0.3708 -2.8886 0.0000 C 0 0 -0.3717 -3.7136 0.0000 C 0 0 0.3523 -4.1370 0.0000 C 0 0 1.0671 -3.7151 0.0000 C 0 0 4.5146 -5.2753 0.0000 C 0 0 5.2754 -5.4233 0.0000 N 0 0 5.5355 -6.1813 0.0000 C 0 0 6.3038 -6.3359 0.0000 S 0 0 6.5487 -7.0805 0.0000 C 0 0 7.3247 -7.2419 0.0000 C 0 0 7.5847 -7.9999 0.0000 N 0 0 7.0613 -8.5897 0.0000 C 0 0 6.2778 -8.4216 0.0000 C 0 0 6.0253 -7.6703 0.0000 C 0 0 5.0121 -6.7711 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 3 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 20 25 2 0 25 26 1 0 2 26 1 0 18 26 2 0 M END > 32384825 > 1 $$$$ SciTegic03261213302D 17 19 0 0 0 0 999 V2000 3.5721 -2.5992 0.0000 C 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3683 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 4.3974 -2.6049 0.0000 N 0 0 4.8163 -1.8941 0.0000 C 0 0 5.6412 -1.9015 0.0000 C 0 0 6.0474 -2.6195 0.0000 O 0 0 5.6285 -3.3303 0.0000 C 0 0 4.8036 -3.3230 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 2 0 3 11 1 0 1 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 M END > 32386165 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 0.7578 0.1819 0.0000 C 0 0 0.1322 0.3912 0.0000 C 0 0 -0.4861 -0.1551 0.0000 N 0 0 -1.2686 0.1067 0.0000 C 0 0 -1.3998 0.7531 0.0000 O 0 0 -1.8859 -0.4389 0.0000 C 0 0 -2.6871 -0.2601 0.0000 C 0 0 -3.0885 0.4628 0.0000 C 0 0 -3.9240 0.4643 0.0000 C 0 0 -4.3393 -0.2449 0.0000 C 0 0 -3.9294 -0.9728 0.0000 C 0 0 -3.1025 -0.9693 0.0000 C 0 0 -2.5545 -1.5806 0.0000 S 0 0 -1.8000 -1.2443 0.0000 C 0 0 -1.0854 -1.6540 0.0000 N 0 0 -1.0822 -2.4792 0.0000 C 0 0 -1.6525 -2.8109 0.0000 O 0 0 -0.3665 -2.8894 0.0000 C 0 0 -0.3669 -3.7120 0.0000 C 0 0 0.3547 -4.1330 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 1.8481 -3.9629 0.0000 N 0 0 2.3294 -3.2914 0.0000 N 0 0 1.8483 -2.6398 0.0000 N 0 0 1.0664 -2.8902 0.0000 C 0 0 0.3550 -2.4691 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 12 2 0 12 13 1 0 13 14 1 0 6 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 21 25 1 0 25 26 2 0 18 26 1 0 M END > 32388607 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 6.1465 -9.4040 0.0000 C 0 0 5.6119 -9.0171 0.0000 C 0 0 5.6962 -8.1959 0.0000 C 0 0 5.0287 -7.7127 0.0000 N 0 0 4.2451 -7.9707 0.0000 N 0 0 3.7576 -7.3051 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9841 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.0255 -6.8878 0.0000 C 0 0 5.5557 -6.4946 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 7 22 2 0 4 22 1 0 22 23 1 0 M END > 32388887 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 2.1168 -7.9772 0.0000 C 0 0 2.9237 -7.8037 0.0000 C 0 0 3.1770 -7.0196 0.0000 C 0 0 3.9607 -6.7616 0.0000 N 0 0 3.9575 -5.9367 0.0000 N 0 0 3.1757 -5.6961 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 2.6897 -6.3540 0.0000 N 0 0 1.8631 -8.7626 0.0000 C 0 0 1.0569 -8.9374 0.0000 C 0 0 0.8049 -9.7228 0.0000 C 0 0 1.3592 -10.3338 0.0000 C 0 0 2.1655 -10.1593 0.0000 C 0 0 2.4175 -9.3737 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 6 18 2 0 3 18 1 0 1 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 32389991 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 -0.3741 -6.0257 0.0000 C 0 0 -0.3715 -5.3658 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.8025 -6.1863 0.0000 C 0 0 -2.5183 -6.5974 0.0000 N 0 0 -2.4681 -7.4247 0.0000 C 0 0 -3.0752 -7.9832 0.0000 C 0 0 -3.8904 -7.8568 0.0000 C 0 0 -4.2999 -7.1407 0.0000 C 0 0 -3.9952 -6.3740 0.0000 C 0 0 -3.2059 -6.1343 0.0000 C 0 0 -1.0820 -4.1243 0.0000 C 0 0 -1.6527 -3.7929 0.0000 O 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0676 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8470 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 6 12 1 0 3 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 18 23 1 0 23 24 1 0 M END > 32390875 > 1 $$$$ SciTegic03261213302D 26 30 0 0 1 0 999 V2000 2.0556 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0829 -2.4785 0.0000 C 0 0 -1.0915 -1.6439 0.0000 C 0 0 -1.8064 -1.2377 0.0000 C 0 0 -1.8096 -0.5777 0.0000 O 0 0 -2.5292 -1.6573 0.0000 N 0 0 -2.5148 -2.4843 0.0000 C 0 0 -3.1191 -3.0406 0.0000 N 0 0 -2.7727 -3.7910 0.0000 N 0 0 -1.9683 -3.6945 0.0000 C 0 0 -1.4106 -4.3029 0.0000 C 0 0 -0.5972 -4.1810 0.0000 C 0 0 -0.0838 -4.8268 0.0000 C 0 0 -0.3863 -5.5943 0.0000 C 0 0 -1.2022 -5.7160 0.0000 C 0 0 -1.7157 -5.0703 0.0000 C 0 0 -1.7999 -2.8905 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 19 26 2 0 11 26 1 0 16 26 1 0 M END > 32391469 > 1 $$$$ SciTegic03261213302D 27 30 0 0 1 0 999 V2000 -3.0832 -6.2701 0.0000 C 0 0 -2.5122 -6.6010 0.0000 C 0 0 -2.5134 -7.2610 0.0000 O 0 0 -1.7969 -6.1892 0.0000 N 0 0 -1.7953 -5.3638 0.0000 C 0 0 1 0 0 0 -1.0809 -4.9511 0.0000 C 0 0 -1.0811 -4.1260 0.0000 C 0 0 2 0 0 0 -1.7957 -3.7138 0.0000 O 0 0 -2.5101 -4.1264 0.0000 C 0 0 2 0 0 0 -2.5098 -4.9514 0.0000 C 0 0 -3.2250 -3.7139 0.0000 C 0 0 -3.9400 -4.1254 0.0000 C 0 0 -4.6539 -3.7119 0.0000 C 0 0 -4.6527 -2.8869 0.0000 C 0 0 -5.2238 -2.5561 0.0000 Cl 0 0 -3.9377 -2.4754 0.0000 C 0 0 -3.2239 -2.8889 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 10 1 0 9 11 1 6 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 11 17 1 0 7 18 1 6 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 1 0 M END > 32391925 > 1 $$$$ SciTegic03261213302D 25 28 0 0 1 0 999 V2000 4.1654 -10.1201 0.0000 C 0 0 4.4820 -9.5404 0.0000 N 0 0 5.2539 -9.5155 0.0000 C 0 0 5.8194 -8.9462 0.0000 C 0 0 5.7397 -8.1250 0.0000 C 0 0 5.0234 -7.6837 0.0000 N 0 0 5.0116 -6.8682 0.0000 N 0 0 4.2420 -6.6414 0.0000 C 0 0 3.7544 -7.2927 0.0000 C 0 0 4.2493 -7.9602 0.0000 C 0 0 3.9947 -8.7252 0.0000 C 0 0 3.9826 -5.8581 0.0000 C 0 0 4.4220 -5.3649 0.0000 O 0 0 3.1737 -5.6903 0.0000 N 0 0 2.9141 -4.9061 0.0000 C 0 0 2.1052 -4.7383 0.0000 C 0 0 1.8456 -3.9542 0.0000 N 0 0 2.3315 -3.2939 0.0000 N 0 0 1.8505 -2.6410 0.0000 N 0 0 1.0675 -2.8912 0.0000 C 0 0 0.3554 -2.4689 0.0000 C 0 0 -0.3675 -2.8897 0.0000 C 0 0 -0.3684 -3.7125 0.0000 C 0 0 0.3537 -4.1347 0.0000 C 0 0 1.0666 -3.7140 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 6 10 1 0 10 11 1 0 2 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 32392595 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 7.6538 -6.7087 0.0000 C 0 0 7.1176 -6.3238 0.0000 C 0 0 6.3667 -6.6629 0.0000 C 0 0 5.6492 -6.2556 0.0000 O 0 0 5.0519 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 3.8049 -7.1400 0.0000 O 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.3812 -7.5632 0.0000 C 0 0 5.0520 -8.1353 0.0000 C 0 0 6.2010 -7.4710 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 5 21 2 0 21 22 1 0 21 23 1 0 3 23 2 0 M END > 32393041 > 1 $$$$ SciTegic03261213302D 28 31 0 0 1 0 999 V2000 -2.6510 -2.5579 0.0000 C 0 0 -3.2230 -2.8870 0.0000 C 0 0 -3.7940 -2.5559 0.0000 O 0 0 -3.2240 -3.7124 0.0000 N 0 0 -2.5099 -4.1264 0.0000 C 0 0 2 0 0 0 -2.5098 -4.9513 0.0000 C 0 0 -1.7952 -5.3637 0.0000 C 0 0 2 0 0 0 -1.7967 -6.1891 0.0000 C 0 0 -2.5120 -6.6009 0.0000 C 0 0 -2.5136 -7.4263 0.0000 C 0 0 -3.2280 -7.8390 0.0000 C 0 0 -3.2277 -8.6640 0.0000 C 0 0 -2.5132 -9.0764 0.0000 C 0 0 -1.7988 -8.6637 0.0000 C 0 0 -1.7991 -7.8388 0.0000 C 0 0 -1.0809 -4.9510 0.0000 O 0 0 -1.0809 -4.1260 0.0000 C 0 0 1 0 0 0 -1.7955 -3.7138 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0676 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8470 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 7 16 1 0 16 17 1 0 17 18 1 0 5 18 1 0 17 19 1 1 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 1 0 M END > 32393105 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 4.8751 -8.0909 0.0000 F 0 0 5.3131 -7.5971 0.0000 C 0 0 6.1213 -7.7628 0.0000 C 0 0 6.6688 -7.1456 0.0000 C 0 0 6.4081 -6.3629 0.0000 C 0 0 5.6000 -6.1973 0.0000 C 0 0 5.0524 -6.8145 0.0000 C 0 0 4.2439 -6.6472 0.0000 C 0 0 4.1256 -7.4005 0.0000 C 0 0 3.5093 -6.8519 0.0000 C 0 0 3.9841 -5.8637 0.0000 C 0 0 4.4230 -5.3707 0.0000 O 0 0 3.1758 -5.6963 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 8 10 1 0 8 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 32393465 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 6.8239 -3.9469 0.0000 C 0 0 6.3897 -4.4435 0.0000 N 0 0 5.5541 -4.2846 0.0000 C 0 0 5.0179 -4.9116 0.0000 C 0 0 5.2885 -5.6966 0.0000 C 0 0 6.0881 -5.8470 0.0000 C 0 0 6.6462 -5.2136 0.0000 C 0 0 5.1305 -6.5032 0.0000 C 0 0 4.3150 -6.6060 0.0000 C 0 0 3.9780 -5.8550 0.0000 N 0 0 4.5696 -5.3024 0.0000 C 0 0 3.1713 -5.6877 0.0000 C 0 0 2.7323 -6.1804 0.0000 O 0 0 2.9118 -4.9044 0.0000 C 0 0 2.1040 -4.7368 0.0000 C 0 0 1.8445 -3.9534 0.0000 N 0 0 2.3299 -3.2938 0.0000 N 0 0 1.8495 -2.6418 0.0000 N 0 0 1.0673 -2.8916 0.0000 C 0 0 0.3561 -2.4698 0.0000 C 0 0 -0.3661 -2.8901 0.0000 C 0 0 -0.3670 -3.7121 0.0000 C 0 0 0.3543 -4.1339 0.0000 C 0 0 1.0664 -3.7136 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 5 11 1 0 10 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 32394315 > 1 $$$$ SciTegic03261213302D 28 32 0 0 0 0 999 V2000 -3.6837 -1.6279 0.0000 C 0 0 -3.1983 -2.2954 0.0000 C 0 0 -2.3787 -2.2095 0.0000 C 0 0 -1.8255 -2.8214 0.0000 N 0 0 -1.0829 -2.4785 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -1.1603 -1.6642 0.0000 N 0 0 -1.9677 -1.4942 0.0000 N 0 0 -0.5448 -1.1142 0.0000 C 0 0 0.2539 -1.3091 0.0000 C 0 0 0.8236 -0.7124 0.0000 C 0 0 0.5917 0.0793 0.0000 C 0 0 -0.2100 0.2743 0.0000 C 0 0 -0.7796 -0.3223 0.0000 N 0 0 -4.5046 -1.7141 0.0000 C 0 0 -4.9909 -1.0476 0.0000 C 0 0 -5.8112 -1.1354 0.0000 C 0 0 -6.1453 -1.8897 0.0000 C 0 0 -5.6591 -2.5562 0.0000 C 0 0 -4.8388 -2.4684 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 9 13 1 0 13 14 2 0 6 14 1 0 5 15 1 0 15 16 1 0 3 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 1 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 M END > 32395431 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 4.4394 -9.2441 0.0000 C 0 0 3.9952 -8.7560 0.0000 C 0 0 3.3504 -8.8968 0.0000 C 0 0 4.2452 -7.9708 0.0000 C 0 0 3.7577 -7.3052 0.0000 C 0 0 4.2439 -6.6473 0.0000 C 0 0 3.9842 -5.8637 0.0000 C 0 0 4.4231 -5.3708 0.0000 O 0 0 3.1759 -5.6963 0.0000 N 0 0 2.9162 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3547 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3543 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.0256 -6.8878 0.0000 N 0 0 5.5558 -6.4947 0.0000 C 0 0 5.0288 -7.7129 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 6 21 1 0 21 22 1 0 21 23 1 0 4 23 2 0 M END > 32395551 > 1 $$$$ SciTegic03261213302D 28 32 0 0 1 0 999 V2000 2.0551 -4.5891 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2913 0.0000 N 0 0 1.8482 -2.6399 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3549 -2.4693 0.0000 C 0 0 -0.3663 -2.8894 0.0000 C 0 0 -0.3668 -3.7120 0.0000 C 0 0 0.3547 -4.1330 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 -1.0837 -2.4821 0.0000 C 0 0 -1.0882 -1.8224 0.0000 O 0 0 -1.7963 -2.8997 0.0000 N 0 0 -2.4848 -2.4381 0.0000 C 0 0 -3.2730 -2.6905 0.0000 C 0 0 -3.5747 -3.4606 0.0000 C 0 0 -3.1475 -4.1776 0.0000 C 0 0 -2.3289 -4.2828 0.0000 C 0 0 -1.7275 -3.7274 0.0000 C 0 0 -3.9394 -3.9620 0.0000 O 0 0 -4.5291 -4.5600 0.0000 C 0 0 -5.3317 -4.3473 0.0000 C 0 0 -5.9000 -4.9394 0.0000 C 0 0 -5.6824 -5.7258 0.0000 C 0 0 -4.8934 -5.9308 0.0000 C 0 0 -4.3115 -5.3463 0.0000 C 0 0 -3.5012 -5.5455 0.0000 C 0 0 -2.9299 -4.9640 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 13 19 1 0 17 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 26 27 1 0 27 28 2 0 17 28 1 0 M END > 32396205 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 5.1521 -9.3142 0.0000 C 0 0 4.4985 -9.4051 0.0000 C 0 0 4.1882 -10.1695 0.0000 C 0 0 3.3710 -10.2830 0.0000 C 0 0 2.8642 -9.6320 0.0000 C 0 0 3.1745 -8.8676 0.0000 C 0 0 3.9930 -8.7566 0.0000 C 0 0 4.2451 -7.9706 0.0000 C 0 0 5.0287 -7.7127 0.0000 N 0 0 5.0255 -6.8877 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.7576 -7.3051 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 11 25 1 0 8 25 1 0 M END > 32397063 > 1 $$$$ SciTegic03261213302D 25 29 0 0 1 0 999 V2000 3.3569 -4.4273 0.0000 O 0 0 2.9165 -4.9205 0.0000 C 0 0 1 0 0 0 2.1068 -4.7522 0.0000 C 0 0 1.8477 -3.9683 0.0000 N 0 0 2.3290 -3.2984 0.0000 N 0 0 1.8463 -2.6295 0.0000 N 0 0 1.0633 -2.8848 0.0000 C 0 0 0.3466 -2.4705 0.0000 C 0 0 -0.3558 -2.8865 0.0000 C 0 0 -1.0792 -2.4722 0.0000 O 0 0 -1.7950 -2.8881 0.0000 C 0 0 -1.7941 -3.7182 0.0000 C 0 0 -1.0774 -4.1323 0.0000 O 0 0 -0.3549 -3.7164 0.0000 C 0 0 0.3485 -4.1307 0.0000 C 0 0 1.0643 -3.7149 0.0000 C 0 0 3.7252 -5.0680 0.0000 C 0 0 3.9796 -5.8529 0.0000 C 0 0 3.4177 -6.4686 0.0000 C 0 0 2.6109 -6.2965 0.0000 N 0 0 2.0585 -6.9091 0.0000 C 0 0 1.2518 -6.7370 0.0000 C 0 0 0.9975 -5.9522 0.0000 C 0 0 1.5498 -5.3395 0.0000 C 0 0 2.3566 -5.5117 0.0000 C 0 0 1 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 2 0 14 15 1 0 15 16 2 0 4 16 1 0 7 16 1 0 2 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 25 24 1 1 2 25 1 0 20 25 1 0 M END > 32397499 > 1 $$$$ SciTegic03261213302D 25 28 0 0 1 0 999 V2000 -1.8194 -8.6906 0.0000 C 0 0 -1.4893 -8.1202 0.0000 N 0 0 -0.6521 -8.1179 0.0000 C 0 0 -0.2355 -7.3791 0.0000 N 0 0 -0.6565 -6.5629 0.0000 C 0 0 -1.4937 -6.5652 0.0000 C 0 0 -1.9833 -6.1579 0.0000 C 0 0 -1.8560 -5.3402 0.0000 C 0 0 -1.0796 -4.9492 0.0000 N 0 0 -1.0784 -4.1244 0.0000 C 0 0 -0.3642 -3.7130 0.0000 C 0 0 -0.3666 -2.8913 0.0000 C 0 0 0.3533 -2.4691 0.0000 C 0 0 1.0653 -2.8879 0.0000 C 0 0 1.0672 -3.7090 0.0000 C 0 0 0.3573 -4.1311 0.0000 C 0 0 1.8488 -3.9574 0.0000 N 0 0 2.3279 -3.3055 0.0000 N 0 0 1.8457 -2.6357 0.0000 N 0 0 2.0512 -2.0096 0.0000 C 0 0 -0.3110 -5.3259 0.0000 C 0 0 -0.1493 -6.1328 0.0000 C 0 0 -1.9101 -7.3838 0.0000 C 0 0 -2.5689 -7.3997 0.0000 O 0 0 -0.3188 -8.6864 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 14 19 1 0 19 20 1 0 9 21 1 0 21 22 1 0 5 22 1 0 6 23 1 0 2 23 1 0 23 24 2 0 3 25 1 0 M END > 32400091 > 1 $$$$ SciTegic03261213302D 29 33 0 0 1 0 999 V2000 -3.6765 -8.5356 0.0000 C 0 0 -3.2428 -8.0381 0.0000 O 0 0 -2.4327 -8.1962 0.0000 C 0 0 -2.1663 -8.9770 0.0000 C 0 0 -1.3570 -9.1367 0.0000 C 0 0 -0.8139 -8.5156 0.0000 C 0 0 -1.0803 -7.7348 0.0000 C 0 0 -1.8897 -7.5751 0.0000 C 0 0 -2.1546 -6.7934 0.0000 C 0 0 -1.6114 -6.1737 0.0000 N 0 0 -0.7884 -6.2488 0.0000 N 0 0 -0.4699 -5.5038 0.0000 C 0 0 -1.0820 -4.9562 0.0000 C 0 0 -1.0791 -4.1290 0.0000 C 0 0 -1.8077 -3.7195 0.0000 C 0 0 -2.5168 -4.1356 0.0000 C 0 0 -3.0899 -3.8085 0.0000 O 0 0 -2.5146 -4.9715 0.0000 N 0 0 -1.7911 -5.3723 0.0000 C 0 0 -0.3660 -3.7134 0.0000 C 0 0 -0.3684 -2.8908 0.0000 C 0 0 0.3526 -2.4679 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3565 -4.1324 0.0000 C 0 0 1.8502 -3.9583 0.0000 N 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8470 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 10 19 1 0 13 19 2 0 14 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 24 26 1 0 26 27 2 0 27 28 1 0 23 28 1 0 28 29 1 0 M END > 32400795 > 1 $$$$ SciTegic03261213302D 26 30 0 0 0 0 999 V2000 4.0084 -4.3139 0.0000 C 0 0 4.5913 -4.6236 0.0000 C 0 0 5.2908 -4.1863 0.0000 C 0 0 6.0193 -4.5736 0.0000 N 0 0 6.0481 -5.3980 0.0000 C 0 0 5.3485 -5.8352 0.0000 C 0 0 4.6205 -5.4451 0.0000 C 0 0 3.9575 -5.9367 0.0000 N 0 0 3.9606 -6.7617 0.0000 N 0 0 3.1771 -7.0196 0.0000 C 0 0 2.6896 -6.3540 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 2.9250 -7.8056 0.0000 C 0 0 3.0460 -8.5758 0.0000 C 0 0 2.2861 -8.2547 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 8 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 10 24 1 0 24 25 1 0 25 26 1 0 24 26 1 0 M END > 32402393 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 8.4427 -2.1943 0.0000 C 0 0 8.6446 -2.8226 0.0000 C 0 0 8.0917 -3.4335 0.0000 N 0 0 8.2532 -4.2426 0.0000 C 0 0 8.8527 -4.5184 0.0000 O 0 0 7.5338 -4.6461 0.0000 N 0 0 6.9275 -4.0865 0.0000 N 0 0 7.2782 -3.3477 0.0000 C 0 0 6.8729 -2.6286 0.0000 C 0 0 6.0474 -2.6195 0.0000 C 0 0 5.6414 -1.9015 0.0000 C 0 0 4.8165 -1.8941 0.0000 C 0 0 4.3975 -2.6049 0.0000 N 0 0 4.8037 -3.3230 0.0000 C 0 0 5.6287 -3.3303 0.0000 C 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 2 0 19 27 1 0 M END > 32402419 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 8.1614 -8.0589 0.0000 C 0 0 7.6692 -7.6197 0.0000 O 0 0 6.8856 -7.8776 0.0000 C 0 0 6.7512 -8.5234 0.0000 O 0 0 6.2710 -7.3292 0.0000 C 0 0 5.4799 -7.5025 0.0000 C 0 0 5.0568 -6.7989 0.0000 C 0 0 4.2443 -6.6468 0.0000 C 0 0 3.9787 -5.8547 0.0000 N 0 0 4.5201 -5.2365 0.0000 C 0 0 5.3403 -5.3953 0.0000 C 0 0 5.5983 -6.1806 0.0000 N 0 0 6.3515 -6.5072 0.0000 N 0 0 3.1709 -5.6872 0.0000 C 0 0 2.7320 -6.1798 0.0000 O 0 0 2.9115 -4.9040 0.0000 C 0 0 2.1037 -4.7365 0.0000 C 0 0 1.8444 -3.9533 0.0000 N 0 0 2.3297 -3.2939 0.0000 N 0 0 1.8492 -2.6419 0.0000 N 0 0 1.0673 -2.8917 0.0000 C 0 0 0.3561 -2.4700 0.0000 C 0 0 -0.3659 -2.8902 0.0000 C 0 0 -0.3668 -3.7120 0.0000 C 0 0 0.3544 -4.1337 0.0000 C 0 0 1.0664 -3.7135 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 12 1 0 12 13 1 0 5 13 2 0 9 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 32403699 > 1 $$$$ SciTegic03261213302D 27 31 0 0 1 0 999 V2000 -1.5366 -2.4281 0.0000 C 0 0 -1.9751 -2.9214 0.0000 C 0 0 -2.7976 -2.8413 0.0000 N 0 0 -3.1206 -3.5844 0.0000 N 0 0 -3.9275 -3.7583 0.0000 C 0 0 -4.2331 -4.5219 0.0000 C 0 0 -5.0498 -4.6389 0.0000 C 0 0 -5.5594 -3.9901 0.0000 C 0 0 -5.2523 -3.2244 0.0000 C 0 0 -4.4357 -3.1074 0.0000 C 0 0 -2.5119 -4.1358 0.0000 C 0 0 -2.5197 -4.9629 0.0000 N 0 0 -1.7936 -5.3768 0.0000 C 0 0 -1.7914 -6.0368 0.0000 O 0 0 -1.0820 -4.9650 0.0000 C 0 0 -1.0792 -4.1291 0.0000 C 0 0 -0.3660 -3.7135 0.0000 C 0 0 -0.3684 -2.8907 0.0000 C 0 0 0.3525 -2.4678 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3566 -4.1324 0.0000 C 0 0 1.8502 -3.9584 0.0000 N 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0527 -2.0077 0.0000 C 0 0 -1.8002 -3.7239 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 10 1 0 4 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 16 27 1 0 2 27 1 0 11 27 2 0 M END > 32403841 > 1 $$$$ SciTegic03261213302D 23 26 0 0 1 0 999 V2000 0.2049 -6.5285 0.0000 C 0 0 -0.3683 -6.1989 0.0000 C 0 0 -0.3722 -5.3652 0.0000 C 0 0 -1.0862 -4.9520 0.0000 C 0 0 -1.0851 -4.1270 0.0000 C 0 0 -1.7991 -3.7137 0.0000 C 0 0 -2.5140 -4.1253 0.0000 C 0 0 -3.0862 -3.7941 0.0000 O 0 0 -2.5152 -4.9503 0.0000 N 0 0 -1.8012 -5.3636 0.0000 C 0 0 -1.8023 -6.1886 0.0000 C 0 0 -1.0833 -6.6105 0.0000 C 0 0 -1.0860 -7.2718 0.0000 O 0 0 -0.3684 -3.7144 0.0000 C 0 0 -0.3708 -2.8899 0.0000 C 0 0 0.3515 -2.4662 0.0000 C 0 0 1.0658 -2.8865 0.0000 C 0 0 1.0678 -3.7104 0.0000 C 0 0 0.3555 -4.1340 0.0000 C 0 0 1.8520 -3.9596 0.0000 N 0 0 2.3327 -3.3055 0.0000 N 0 0 1.8489 -2.6335 0.0000 N 0 0 2.0550 -2.0052 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 4 10 2 0 10 11 1 0 11 12 2 0 2 12 1 0 12 13 1 0 5 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 17 22 1 0 22 23 1 0 M END > 32404543 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 4.3071 -0.1009 0.0000 C 0 0 3.7706 -0.4852 0.0000 C 0 0 3.1696 -0.2125 0.0000 C 0 0 3.8506 -1.3053 0.0000 C 0 0 3.2345 -1.8541 0.0000 N 0 0 3.5722 -2.5992 0.0000 C 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 4.3870 -2.5277 0.0000 N 0 0 4.5628 -1.7217 0.0000 N 0 0 4.9323 -3.1474 0.0000 C 0 0 4.7317 -3.9446 0.0000 C 0 0 5.3242 -4.5186 0.0000 C 0 0 6.1177 -4.2924 0.0000 N 0 0 6.3185 -3.4923 0.0000 C 0 0 6.9533 -3.3114 0.0000 C 0 0 5.7260 -2.9183 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 10 15 1 0 15 16 2 0 8 16 1 0 6 17 1 0 17 18 1 0 4 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 19 25 1 0 M END > 32404721 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 4.4229 -5.3706 0.0000 O 0 0 3.9840 -5.8635 0.0000 C 0 0 4.2436 -6.6470 0.0000 C 0 0 5.0518 -6.8145 0.0000 N 0 0 5.2623 -7.6162 0.0000 C 0 0 6.0133 -7.9576 0.0000 C 0 0 6.7484 -7.5832 0.0000 C 0 0 6.9141 -6.7751 0.0000 C 0 0 6.3855 -6.1417 0.0000 C 0 0 5.5607 -6.1600 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 4 10 1 0 2 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 32405067 > 1 $$$$ SciTegic03261213302D 25 29 0 0 0 0 999 V2000 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.6896 -6.3540 0.0000 N 0 0 3.1771 -7.0196 0.0000 C 0 0 3.9607 -6.7617 0.0000 N 0 0 3.9576 -5.9367 0.0000 N 0 0 4.6205 -5.4451 0.0000 C 0 0 4.5913 -4.6236 0.0000 C 0 0 5.2909 -4.1863 0.0000 C 0 0 6.0193 -4.5735 0.0000 C 0 0 6.0482 -5.3980 0.0000 C 0 0 5.3485 -5.8352 0.0000 N 0 0 2.9250 -7.8056 0.0000 C 0 0 2.3786 -8.3618 0.0000 C 0 0 3.1835 -8.5425 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 1 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 12 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 14 23 1 0 23 24 1 0 24 25 1 0 23 25 1 0 M END > 32405917 > 1 $$$$ SciTegic03261213302D 24 27 0 0 1 0 999 V2000 -2.3972 -9.4912 0.0000 C 0 0 -2.0663 -8.9206 0.0000 O 0 0 -2.4769 -8.2051 0.0000 C 0 0 -3.1365 -8.2035 0.0000 O 0 0 -2.0637 -7.4926 0.0000 C 0 0 -2.3927 -6.7527 0.0000 C 0 0 -1.7889 -6.1965 0.0000 C 0 0 -1.8037 -5.3699 0.0000 C 0 0 -1.0814 -4.9502 0.0000 N 0 0 -1.0802 -4.1253 0.0000 C 0 0 -0.3654 -3.7134 0.0000 C 0 0 -0.3676 -2.8909 0.0000 C 0 0 0.3528 -2.4683 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3568 -4.1320 0.0000 C 0 0 1.8497 -3.9580 0.0000 N 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8465 -2.6352 0.0000 N 0 0 2.0522 -2.0084 0.0000 C 0 0 -0.3667 -5.3559 0.0000 C 0 0 -0.3569 -6.1912 0.0000 C 0 0 -1.0742 -6.6022 0.0000 N 0 0 -1.2423 -7.4057 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 14 19 1 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 7 23 1 0 23 24 1 0 5 24 2 0 M END > 32406179 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 5.2805 -9.5832 0.0000 C 0 0 5.5427 -8.9778 0.0000 C 0 0 6.3592 -8.8854 0.0000 C 0 0 6.6963 -8.1210 0.0000 C 0 0 6.1980 -7.4614 0.0000 C 0 0 6.3589 -6.6564 0.0000 N 0 0 5.6377 -6.2540 0.0000 C 0 0 5.5587 -5.5991 0.0000 O 0 0 5.0445 -6.8052 0.0000 C 0 0 4.2379 -6.6380 0.0000 C 0 0 3.9786 -5.8548 0.0000 C 0 0 4.4174 -5.3623 0.0000 O 0 0 3.1708 -5.6872 0.0000 N 0 0 2.9115 -4.9040 0.0000 C 0 0 2.1037 -4.7365 0.0000 C 0 0 1.8443 -3.9533 0.0000 N 0 0 2.3296 -3.2939 0.0000 N 0 0 1.8493 -2.6420 0.0000 N 0 0 1.0672 -2.8917 0.0000 C 0 0 0.3562 -2.4700 0.0000 C 0 0 -0.3659 -2.8902 0.0000 C 0 0 -0.3667 -3.7120 0.0000 C 0 0 0.3545 -4.1336 0.0000 C 0 0 1.0664 -3.7135 0.0000 C 0 0 5.3814 -7.5539 0.0000 C 0 0 5.0432 -8.3082 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 9 25 1 0 5 25 1 0 25 26 2 0 2 26 1 0 M END > 32406259 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 4.4174 -5.3623 0.0000 O 0 0 3.9786 -5.8548 0.0000 C 0 0 4.2378 -6.6380 0.0000 C 0 0 5.0456 -6.8055 0.0000 C 0 0 5.3045 -7.5874 0.0000 C 0 0 4.8232 -8.2586 0.0000 N 0 0 5.3038 -8.9104 0.0000 N 0 0 6.0857 -8.6602 0.0000 C 0 0 6.7970 -9.0815 0.0000 C 0 0 7.5188 -8.6610 0.0000 C 0 0 7.5193 -7.8392 0.0000 C 0 0 6.7979 -7.4179 0.0000 C 0 0 6.0862 -7.8384 0.0000 C 0 0 3.1707 -5.6873 0.0000 N 0 0 2.9115 -4.9041 0.0000 C 0 0 2.1037 -4.7364 0.0000 C 0 0 1.8444 -3.9533 0.0000 N 0 0 2.3296 -3.2939 0.0000 N 0 0 1.8493 -2.6419 0.0000 N 0 0 1.0673 -2.8917 0.0000 C 0 0 0.3562 -2.4700 0.0000 C 0 0 -0.3658 -2.8902 0.0000 C 0 0 -0.3668 -3.7120 0.0000 C 0 0 0.3544 -4.1337 0.0000 C 0 0 1.0664 -3.7135 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 5 13 2 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 32406607 > 1 $$$$ SciTegic03261213302D 24 26 0 0 1 0 999 V2000 2.9820 -9.5565 0.0000 C 0 0 3.1849 -8.9284 0.0000 O 0 0 3.9919 -8.7549 0.0000 C 0 0 4.4345 -9.2445 0.0000 O 0 0 4.2452 -7.9708 0.0000 C 0 0 2 0 0 0 3.7577 -7.3052 0.0000 C 0 0 4.2439 -6.6473 0.0000 C 0 0 2 0 0 0 5.0256 -6.8878 0.0000 C 0 0 5.0288 -7.7129 0.0000 N 0 0 5.5642 -8.0987 0.0000 C 0 0 3.9842 -5.8637 0.0000 N 0 0 3.1759 -5.6963 0.0000 C 0 0 2.7370 -6.1892 0.0000 O 0 0 2.9162 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3547 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3543 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 3 1 6 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 5 9 1 0 9 10 1 0 7 11 1 1 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 32406789 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 -2.6510 -2.5578 0.0000 C 0 0 -3.2231 -2.8870 0.0000 C 0 0 -3.7941 -2.5559 0.0000 O 0 0 -3.2241 -3.7124 0.0000 N 0 0 -2.5101 -4.1264 0.0000 C 0 0 2 0 0 0 -2.5098 -4.9514 0.0000 C 0 0 -1.7953 -5.3638 0.0000 C 0 0 1 0 0 0 -1.0809 -4.9511 0.0000 O 0 0 -1.0811 -4.1260 0.0000 C 0 0 1 0 0 0 -1.7957 -3.7138 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -1.7951 -6.1892 0.0000 C 0 0 -1.0812 -6.6027 0.0000 C 0 0 -1.0823 -7.4276 0.0000 C 0 0 -1.7974 -7.8392 0.0000 C 0 0 -2.5113 -7.4256 0.0000 C 0 0 -2.5102 -6.6007 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 10 1 0 9 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 14 19 1 0 19 20 1 0 7 21 1 1 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 21 26 1 0 M END > 32408111 > 1 $$$$ SciTegic03261213302D 28 32 0 0 1 0 999 V2000 2.0554 -4.5895 0.0000 C 0 0 1.8483 -3.9629 0.0000 N 0 0 2.3296 -3.2914 0.0000 N 0 0 1.8486 -2.6397 0.0000 N 0 0 1.0666 -2.8902 0.0000 C 0 0 0.3549 -2.4690 0.0000 C 0 0 -0.3670 -2.8898 0.0000 C 0 0 -0.3672 -3.7118 0.0000 C 0 0 0.3545 -4.1330 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 -1.0851 -2.4833 0.0000 C 0 0 -1.0905 -1.8235 0.0000 O 0 0 -1.7965 -2.9016 0.0000 N 0 0 -2.5148 -2.4964 0.0000 C 0 0 -3.2250 -2.9159 0.0000 C 0 0 -3.2168 -3.7406 0.0000 C 0 0 2 0 0 0 -2.4985 -4.1459 0.0000 C 0 0 2 0 0 0 -2.4918 -4.8057 0.0000 O 0 0 -1.7883 -3.7264 0.0000 C 0 0 -3.9273 -4.1602 0.0000 C 0 0 -3.9156 -4.9829 0.0000 C 0 0 -4.6316 -5.4138 0.0000 C 0 0 -5.3491 -5.0024 0.0000 C 0 0 -6.1275 -5.2637 0.0000 O 0 0 -6.6179 -4.5986 0.0000 C 0 0 -6.1456 -3.9405 0.0000 O 0 0 -5.3603 -4.1805 0.0000 C 0 0 -4.6544 -3.7498 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 17 19 1 0 13 19 1 0 16 20 1 6 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 23 27 1 0 27 28 2 0 20 28 1 0 M END > 32409907 > 1 $$$$ SciTegic03261213302D 27 31 0 0 1 0 999 V2000 -3.5407 -8.6409 0.0000 C 0 0 -3.1443 -8.1133 0.0000 N 0 0 -3.4679 -7.3543 0.0000 C 0 0 -2.9724 -6.6947 0.0000 C 0 0 -2.1562 -6.7942 0.0000 C 0 0 -1.8299 -7.5529 0.0000 C 0 0 -2.3254 -8.2125 0.0000 C 0 0 -1.6115 -6.1739 0.0000 N 0 0 -0.7885 -6.2490 0.0000 N 0 0 -0.4699 -5.5040 0.0000 C 0 0 -1.0821 -4.9562 0.0000 C 0 0 -1.0791 -4.1291 0.0000 C 0 0 -1.8078 -3.7196 0.0000 C 0 0 -2.5169 -4.1357 0.0000 C 0 0 -3.0902 -3.8086 0.0000 O 0 0 -2.5148 -4.9716 0.0000 N 0 0 -1.7912 -5.3724 0.0000 C 0 0 -0.3660 -3.7135 0.0000 C 0 0 -0.3684 -2.8908 0.0000 C 0 0 0.3525 -2.4679 0.0000 C 0 0 1.0655 -2.8873 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3565 -4.1324 0.0000 C 0 0 1.8502 -3.9585 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0529 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 8 17 1 0 11 17 2 0 12 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 1 0 M END > 32410867 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 7.1795 -5.6637 0.0000 C 0 0 7.1162 -6.3207 0.0000 C 0 0 6.3667 -6.6629 0.0000 C 0 0 6.2010 -7.4710 0.0000 N 0 0 5.3812 -7.5632 0.0000 C 0 0 5.0520 -8.1353 0.0000 C 0 0 5.0519 -6.8146 0.0000 C 0 0 5.6492 -6.2556 0.0000 S 0 0 4.2437 -6.6471 0.0000 C 0 0 3.8049 -7.1400 0.0000 O 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 3 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 32413403 > 1 $$$$ SciTegic03261213302D 18 20 0 0 1 0 999 V2000 -3.4667 -2.8984 0.0000 O 0 0 -3.1984 -2.2954 0.0000 C 0 0 -3.5865 -1.7616 0.0000 O 0 0 -2.3788 -2.2094 0.0000 C 0 0 -1.8256 -2.8214 0.0000 C 0 0 -1.0829 -2.4784 0.0000 N 0 0 -1.1604 -1.6641 0.0000 C 0 0 -0.6682 -1.2244 0.0000 O 0 0 -1.9678 -1.4941 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 4 9 1 0 6 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 13 17 1 0 17 18 2 0 10 18 1 0 M END > 32413783 > 1 $$$$ SciTegic03261213302D 27 31 0 0 1 0 999 V2000 -1.6522 -2.8109 0.0000 O 0 0 -1.0820 -2.4791 0.0000 C 0 0 -1.0851 -1.6532 0.0000 N 0 0 -1.8328 -1.2954 0.0000 C 0 0 -2.0166 -0.4884 0.0000 C 0 0 -1.5072 0.1632 0.0000 C 0 0 -0.6725 0.1603 0.0000 C 0 0 -0.1655 -0.4909 0.0000 C 0 0 -0.3376 -1.2913 0.0000 C 0 0 -1.2612 0.7323 0.0000 O 0 0 -1.0464 1.5442 0.0000 C 0 0 -1.6379 2.1269 0.0000 C 0 0 -1.4174 2.9174 0.0000 C 0 0 -0.6297 3.1302 0.0000 C 0 0 -0.0517 2.5554 0.0000 C 0 0 -0.2587 1.7569 0.0000 C 0 0 0.3251 1.1608 0.0000 C 0 0 0.1151 0.3730 0.0000 C 0 0 -0.3663 -2.8895 0.0000 C 0 0 -0.3668 -3.7119 0.0000 C 0 0 0.3547 -4.1329 0.0000 C 0 0 1.0663 -3.7122 0.0000 C 0 0 1.8480 -3.9628 0.0000 N 0 0 2.3292 -3.2913 0.0000 N 0 0 1.8482 -2.6398 0.0000 N 0 0 1.0665 -2.8904 0.0000 C 0 0 0.3550 -2.4694 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 3 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 16 17 1 0 17 18 2 0 7 18 1 0 2 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 22 26 1 0 26 27 2 0 19 27 1 0 M END > 32415799 > 1 $$$$ SciTegic03261213302D 24 27 0 0 1 0 999 V2000 0.9127 1.1656 0.0000 C 0 0 0.3397 0.8356 0.0000 N 0 0 -0.3755 1.2469 0.0000 C 0 0 -1.0943 0.8247 0.0000 C 0 0 -1.6685 1.1526 0.0000 O 0 0 -1.0928 -0.0003 0.0000 N 0 0 -1.8066 -0.4139 0.0000 C 0 0 -1.8051 -1.2389 0.0000 C 0 0 -1.0900 -1.6502 0.0000 N 0 0 -0.3762 -1.2366 0.0000 C 0 0 -0.3777 -0.4116 0.0000 C 0 0 0.3362 0.0020 0.0000 C 0 0 0.9084 -0.3294 0.0000 O 0 0 -1.0869 -2.4771 0.0000 C 0 0 -1.6584 -2.8098 0.0000 O 0 0 -0.3694 -2.8885 0.0000 C 0 0 -0.3699 -3.7129 0.0000 C 0 0 0.3534 -4.1350 0.0000 C 0 0 1.0668 -3.7131 0.0000 C 0 0 1.8503 -3.9644 0.0000 N 0 0 2.3327 -3.2914 0.0000 N 0 0 1.8505 -2.6382 0.0000 N 0 0 1.0669 -2.8894 0.0000 C 0 0 0.3536 -2.4673 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 6 11 1 0 11 12 1 0 2 12 1 0 12 13 2 0 9 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 23 24 2 0 16 24 1 0 M END > 32416747 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 3.7991 -7.1306 0.0000 O 0 0 4.2378 -6.6380 0.0000 C 0 0 5.0456 -6.8055 0.0000 C 0 0 5.3045 -7.5874 0.0000 C 0 0 4.8232 -8.2586 0.0000 N 0 0 5.3038 -8.9104 0.0000 C 0 0 5.1008 -9.5380 0.0000 O 0 0 6.0857 -8.6602 0.0000 C 0 0 6.7970 -9.0815 0.0000 C 0 0 7.5188 -8.6610 0.0000 C 0 0 7.5193 -7.8392 0.0000 C 0 0 6.7979 -7.4179 0.0000 C 0 0 6.0862 -7.8384 0.0000 C 0 0 3.9786 -5.8548 0.0000 N 0 0 3.1707 -5.6873 0.0000 C 0 0 2.9115 -4.9041 0.0000 C 0 0 2.1037 -4.7364 0.0000 C 0 0 1.8444 -3.9533 0.0000 N 0 0 2.3296 -3.2939 0.0000 N 0 0 1.8493 -2.6419 0.0000 N 0 0 1.0673 -2.8917 0.0000 C 0 0 0.3562 -2.4700 0.0000 C 0 0 -0.3658 -2.8902 0.0000 C 0 0 -0.3668 -3.7120 0.0000 C 0 0 0.3544 -4.1337 0.0000 C 0 0 1.0664 -3.7135 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 4 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 32417855 > 1 $$$$ SciTegic03261213302D 27 30 0 0 1 0 999 V2000 -3.0832 -6.2701 0.0000 C 0 0 -2.5122 -6.6010 0.0000 C 0 0 -2.5134 -7.2610 0.0000 O 0 0 -1.7969 -6.1892 0.0000 N 0 0 -1.7953 -5.3638 0.0000 C 0 0 1 0 0 0 -1.0809 -4.9511 0.0000 C 0 0 -1.0811 -4.1260 0.0000 C 0 0 2 0 0 0 -1.7957 -3.7138 0.0000 O 0 0 -2.5101 -4.1264 0.0000 C 0 0 2 0 0 0 -2.5098 -4.9514 0.0000 C 0 0 -3.2250 -3.7139 0.0000 C 0 0 -3.9400 -4.1254 0.0000 C 0 0 -4.6539 -3.7119 0.0000 C 0 0 -4.6527 -2.8869 0.0000 C 0 0 -3.9377 -2.4754 0.0000 C 0 0 -3.9369 -1.8154 0.0000 O 0 0 -3.2239 -2.8889 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 10 1 0 9 11 1 6 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 11 17 1 0 7 18 1 6 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 1 0 M END > 32418075 > 1 $$$$ SciTegic03261213302D 24 27 0 0 1 0 999 V2000 6.2413 -8.3711 0.0000 C 0 0 5.7467 -7.9346 0.0000 N 0 0 4.9368 -8.1202 0.0000 C 0 0 4.5172 -7.4003 0.0000 C 0 0 1 0 0 0 3.7590 -7.0877 0.0000 C 0 0 3.8501 -6.2552 0.0000 N 0 0 4.6511 -6.0899 0.0000 C 0 0 5.0499 -6.8126 0.0000 C 0 0 1 0 0 0 5.8289 -7.1225 0.0000 C 0 0 4.2420 -6.6453 0.0000 C 0 0 3.8033 -7.1380 0.0000 O 0 0 3.9824 -5.8623 0.0000 N 0 0 3.1745 -5.6949 0.0000 C 0 0 2.9149 -4.9119 0.0000 C 0 0 2.1071 -4.7446 0.0000 C 0 0 1.8480 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8482 -2.6399 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7120 0.0000 C 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 4 8 1 0 8 9 1 0 2 9 1 0 8 10 1 6 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 32418681 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 2.9754 -7.6480 0.0000 C 0 0 3.1770 -7.0196 0.0000 C 0 0 2.6896 -6.3540 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9575 -5.9367 0.0000 N 0 0 3.9606 -6.7617 0.0000 N 0 0 4.6204 -5.4451 0.0000 C 0 0 5.3485 -5.8352 0.0000 C 0 0 6.0481 -5.3980 0.0000 C 0 0 6.0192 -4.5735 0.0000 C 0 0 5.2908 -4.1862 0.0000 C 0 0 4.5912 -4.6235 0.0000 C 0 0 4.0084 -4.3139 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 4 16 1 0 16 17 1 0 2 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 23 24 1 0 M END > 32419041 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 7.1446 -4.4600 0.0000 C 0 0 6.7070 -4.9558 0.0000 N 0 0 6.9674 -5.7386 0.0000 C 0 0 6.4103 -6.3588 0.0000 C 0 0 6.6171 -6.9868 0.0000 O 0 0 5.6022 -6.1928 0.0000 N 0 0 5.0546 -6.8098 0.0000 C 0 0 4.2464 -6.6438 0.0000 C 0 0 3.9860 -5.8610 0.0000 N 0 0 4.5337 -5.2440 0.0000 C 0 0 5.3418 -5.4100 0.0000 C 0 0 5.8894 -4.7930 0.0000 C 0 0 5.6788 -4.1662 0.0000 O 0 0 3.1763 -5.6930 0.0000 C 0 0 2.7364 -6.1867 0.0000 O 0 0 2.9163 -4.9079 0.0000 C 0 0 2.1066 -4.7400 0.0000 C 0 0 1.8466 -3.9548 0.0000 N 0 0 2.3331 -3.2939 0.0000 N 0 0 1.8516 -2.6404 0.0000 N 0 0 1.0677 -2.8906 0.0000 C 0 0 0.3548 -2.4680 0.0000 C 0 0 -0.3690 -2.8892 0.0000 C 0 0 -0.3698 -3.7130 0.0000 C 0 0 0.3531 -4.1357 0.0000 C 0 0 1.0668 -3.7144 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 6 11 1 0 11 12 1 0 2 12 1 0 12 13 2 0 9 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 32420291 > 1 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 6.5590 -7.2744 0.0000 F 0 0 6.1192 -7.7665 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 6.0338 -9.7922 0.0000 Cl 0 0 5.0199 -8.9969 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 N 0 0 4.2437 -6.6471 0.0000 C 0 0 3.8048 -7.1400 0.0000 O 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 32420363 > 1 $$$$ SciTegic03261213302D 25 29 0 0 1 0 999 V2000 2.0528 -4.5866 0.0000 C 0 0 1.8463 -3.9616 0.0000 N 0 0 2.3266 -3.2915 0.0000 N 0 0 1.8466 -2.6412 0.0000 N 0 0 1.0664 -2.8911 0.0000 C 0 0 0.3564 -2.4708 0.0000 C 0 0 -0.3653 -2.8905 0.0000 C 0 0 -0.3641 -3.7109 0.0000 C 0 0 0.3559 -4.1312 0.0000 C 0 0 1.0662 -3.7113 0.0000 C 0 0 -1.0623 -2.4523 0.0000 C 0 0 -1.7670 -2.8831 0.0000 C 0 0 -2.5436 -2.6019 0.0000 C 0 0 -3.0122 -3.0643 0.0000 O 0 0 -2.8029 -1.8553 0.0000 N 0 0 -2.3622 -1.1522 0.0000 C 0 0 -1.5500 -1.0639 0.0000 C 0 0 -1.2010 -0.3242 0.0000 N 0 0 -0.3993 -0.4229 0.0000 C 0 0 0.2262 0.1355 0.0000 C 0 0 0.9978 -0.1362 0.0000 C 0 0 1.1443 -0.9904 0.0000 C 0 0 0.5183 -1.5250 0.0000 C 0 0 -0.2582 -1.2437 0.0000 N 0 0 -0.9784 -1.6222 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 11 25 1 0 17 25 2 0 M END > 32421337 > 1 $$$$ SciTegic03261213302D 26 30 0 0 1 0 999 V2000 -3.2276 -0.6151 0.0000 C 0 0 -3.2300 -1.2968 0.0000 C 0 0 -3.9366 -1.6967 0.0000 C 0 0 -3.9515 -2.4945 0.0000 C 0 0 -4.5481 -2.8247 0.0000 C 0 0 -3.2445 -2.9198 0.0000 N 0 0 -3.2542 -3.7266 0.0000 N 0 0 -2.5575 -4.1336 0.0000 C 0 0 -2.5620 -4.9496 0.0000 N 0 0 -1.8550 -5.3748 0.0000 C 0 0 -1.8640 -6.0565 0.0000 O 0 0 -1.1485 -4.9749 0.0000 C 0 0 -1.1489 -4.1498 0.0000 C 0 0 -0.4081 -3.7274 0.0000 C 0 0 -0.4104 -2.8772 0.0000 C 0 0 0.3343 -2.4403 0.0000 C 0 0 1.0709 -2.8737 0.0000 C 0 0 1.0728 -3.7231 0.0000 C 0 0 0.3384 -4.1599 0.0000 C 0 0 1.8815 -3.9801 0.0000 N 0 0 2.3772 -3.3056 0.0000 N 0 0 1.8783 -2.6128 0.0000 N 0 0 2.0909 -1.9649 0.0000 C 0 0 -1.8509 -3.7337 0.0000 C 0 0 -2.5379 -2.5199 0.0000 C 0 0 -2.5383 -1.6948 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 17 22 1 0 22 23 1 0 13 24 1 0 8 24 1 0 24 25 2 0 6 25 1 0 25 26 1 0 2 26 2 0 M END > 32421465 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 3.0520 -8.4704 0.0000 O 0 0 3.7069 -8.5512 0.0000 C 0 0 3.9643 -9.1589 0.0000 O 0 0 4.2039 -7.8921 0.0000 C 0 0 5.0225 -7.9946 0.0000 C 0 0 5.5205 -7.3369 0.0000 C 0 0 5.1999 -6.5767 0.0000 C 0 0 4.3813 -6.4743 0.0000 N 0 0 3.8833 -7.1320 0.0000 C 0 0 3.0644 -7.0278 0.0000 C 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9265 -6.1616 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9271 -4.8496 0.0000 C 0 0 3.2451 -5.6109 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 32423371 > 1 $$$$ SciTegic03261213302D 27 31 0 0 1 0 999 V2000 2.0566 -4.5907 0.0000 C 0 0 1.8492 -3.9636 0.0000 N 0 0 2.3311 -3.2914 0.0000 N 0 0 1.8495 -2.6390 0.0000 N 0 0 1.0666 -2.8898 0.0000 C 0 0 0.3542 -2.4682 0.0000 C 0 0 -0.3679 -2.8889 0.0000 C 0 0 -1.0866 -2.4816 0.0000 C 0 0 -1.7990 -2.8988 0.0000 N 0 0 -2.4527 -2.4878 0.0000 C 0 0 -3.2399 -2.6434 0.0000 C 0 0 -3.6332 -3.3686 0.0000 C 0 0 -3.2863 -4.1352 0.0000 N 0 0 -3.7326 -4.8178 0.0000 N 0 0 -3.2215 -5.4362 0.0000 C 0 0 -2.4530 -5.1691 0.0000 C 0 0 -2.4899 -4.3389 0.0000 C 0 0 -1.8510 -3.8472 0.0000 C 0 0 -3.4446 -6.2307 0.0000 C 0 0 -4.0847 -6.3937 0.0000 O 0 0 -2.8680 -6.8221 0.0000 N 0 0 -3.0914 -7.6174 0.0000 C 0 0 -2.8753 -8.3694 0.0000 C 0 0 -3.6697 -8.1444 0.0000 C 0 0 -0.3684 -3.7125 0.0000 C 0 0 0.3540 -4.1341 0.0000 C 0 0 1.0666 -3.7126 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 13 17 1 0 17 18 1 0 9 18 1 0 15 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 22 24 1 0 7 25 2 0 25 26 1 0 26 27 2 0 2 27 1 0 5 27 1 0 M END > 32424087 > 1 $$$$ SciTegic03261213302D 23 25 0 0 1 0 999 V2000 -4.9037 -4.7064 0.0000 C 0 0 -4.2477 -4.7797 0.0000 O 0 0 -3.9163 -5.5357 0.0000 C 0 0 -4.3075 -6.0673 0.0000 O 0 0 -3.0971 -5.6270 0.0000 C 0 0 2 0 0 0 -2.5425 -5.0163 0.0000 C 0 0 -1.8006 -5.3611 0.0000 C 0 0 2 0 0 0 -1.8800 -6.1754 0.0000 C 0 0 -2.6877 -6.3434 0.0000 N 0 0 -2.9588 -6.9453 0.0000 C 0 0 -1.0847 -4.9500 0.0000 N 0 0 -1.0824 -4.1245 0.0000 C 0 0 -1.6531 -3.7930 0.0000 O 0 0 -0.3665 -3.7132 0.0000 C 0 0 -0.3685 -2.8909 0.0000 C 0 0 0.3525 -2.4679 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3566 -4.1326 0.0000 C 0 0 1.8504 -3.9584 0.0000 N 0 0 2.3302 -3.3054 0.0000 N 0 0 1.8472 -2.6347 0.0000 N 0 0 2.0529 -2.0075 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 3 1 6 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 5 9 1 0 9 10 1 0 7 11 1 1 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 17 22 1 0 22 23 1 0 M END > 32425545 > 1 $$$$ SciTegic03261213302D 24 28 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0829 -2.4785 0.0000 C 0 0 -1.1605 -1.6642 0.0000 N 0 0 -1.9679 -1.4943 0.0000 C 0 0 -2.3788 -2.2097 0.0000 N 0 0 -1.8256 -2.8216 0.0000 N 0 0 -1.9907 -3.6303 0.0000 C 0 0 -1.4202 -4.2223 0.0000 C 0 0 -1.6490 -5.0149 0.0000 C 0 0 -2.4497 -5.2132 0.0000 C 0 0 -3.0219 -4.6187 0.0000 C 0 0 -2.7931 -3.8261 0.0000 N 0 0 -2.3051 -0.7410 0.0000 C 0 0 -2.2698 0.0379 0.0000 C 0 0 -2.9896 -0.3651 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 11 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 13 22 1 0 22 23 1 0 23 24 1 0 22 24 1 0 M END > 32426257 > 1 $$$$ SciTegic03261213302D 22 25 0 0 0 0 999 V2000 2.9151 -4.9120 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 3.1747 -5.6950 0.0000 C 0 0 3.9561 -5.9355 0.0000 N 0 0 3.9592 -6.7600 0.0000 C 0 0 3.1760 -7.0178 0.0000 N 0 0 2.6888 -6.3526 0.0000 N 0 0 4.6285 -7.2425 0.0000 C 0 0 5.4011 -6.9622 0.0000 C 0 0 6.0319 -7.4933 0.0000 C 0 0 5.8874 -8.3052 0.0000 C 0 0 5.1120 -8.5859 0.0000 N 0 0 4.4812 -8.0547 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 1 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 12 16 1 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 M END > 32426423 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 4.8552 -7.9765 0.0000 N 0 0 4.2005 -7.8933 0.0000 C 0 0 3.7012 -8.5501 0.0000 N 0 0 2.8827 -8.4461 0.0000 C 0 0 2.3819 -9.1022 0.0000 N 0 0 1.5631 -8.9970 0.0000 C 0 0 1.0623 -9.6531 0.0000 C 0 0 0.4077 -9.5689 0.0000 O 0 0 2.5636 -7.6853 0.0000 C 0 0 3.0629 -7.0285 0.0000 C 0 0 3.8813 -7.1325 0.0000 N 0 0 2.7447 -6.2668 0.0000 N 0 0 1.9266 -6.1616 0.0000 C 0 0 1.6085 -5.4003 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6109 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 4 9 2 0 9 10 1 0 10 11 2 0 2 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 32426659 > 1 $$$$ SciTegic03261213302D 24 28 0 0 1 0 999 V2000 2.0540 -4.5878 0.0000 C 0 0 1.8471 -3.9621 0.0000 N 0 0 2.3278 -3.2914 0.0000 N 0 0 1.8473 -2.6405 0.0000 N 0 0 1.0663 -2.8908 0.0000 C 0 0 0.3555 -2.4701 0.0000 C 0 0 -0.3650 -2.8898 0.0000 C 0 0 -0.3655 -3.7115 0.0000 C 0 0 0.3553 -4.1322 0.0000 C 0 0 1.0662 -3.7117 0.0000 C 0 0 -1.0814 -2.4824 0.0000 C 0 0 -1.7930 -2.8998 0.0000 C 0 0 -2.5128 -2.4922 0.0000 C 0 0 -3.0804 -2.8269 0.0000 O 0 0 -2.5211 -1.6672 0.0000 N 0 0 -1.8061 -1.2441 0.0000 C 0 0 -1.8210 -0.4307 0.0000 C 0 0 -1.1093 -0.0133 0.0000 C 0 0 -0.9453 0.7908 0.0000 N 0 0 -0.1281 0.8801 0.0000 N 0 0 0.2157 0.1335 0.0000 C 0 0 -0.3895 -0.4209 0.0000 C 0 0 -0.3812 -1.2458 0.0000 C 0 0 -1.0863 -1.6516 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 2 0 22 23 1 0 23 24 2 0 11 24 1 0 16 24 1 0 M END > 32426965 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 4.4229 -5.3706 0.0000 O 0 0 3.9840 -5.8636 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0255 -6.8876 0.0000 C 0 0 5.0286 -7.7126 0.0000 N 0 0 4.2450 -7.9705 0.0000 N 0 0 3.9917 -8.7546 0.0000 C 0 0 3.1847 -8.9281 0.0000 C 0 0 2.9301 -9.7128 0.0000 C 0 0 2.1231 -9.8846 0.0000 C 0 0 1.5709 -9.2718 0.0000 C 0 0 1.8255 -8.4870 0.0000 C 0 0 2.6325 -8.3152 0.0000 C 0 0 3.7575 -7.3050 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 2 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 18 26 1 0 15 26 2 0 M END > 32427803 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 7.0283 -8.6757 0.0000 C 0 0 6.3818 -8.5442 0.0000 N 0 0 6.1195 -7.7617 0.0000 C 0 0 5.3116 -7.5961 0.0000 C 0 0 5.0509 -6.8137 0.0000 C 0 0 5.5984 -6.1967 0.0000 C 0 0 6.4063 -6.3623 0.0000 C 0 0 6.6669 -7.1448 0.0000 N 0 0 4.2429 -6.6463 0.0000 C 0 0 3.8041 -7.1390 0.0000 O 0 0 3.9833 -5.8629 0.0000 N 0 0 3.1752 -5.6956 0.0000 C 0 0 2.9156 -4.9123 0.0000 C 0 0 2.1075 -4.7450 0.0000 C 0 0 1.8483 -3.9629 0.0000 N 0 0 2.3296 -3.2914 0.0000 N 0 0 1.8486 -2.6397 0.0000 N 0 0 1.0666 -2.8902 0.0000 C 0 0 0.3549 -2.4690 0.0000 C 0 0 -0.3670 -2.8898 0.0000 C 0 0 -0.3672 -3.7118 0.0000 C 0 0 0.3545 -4.1330 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 5 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 32428883 > 1 $$$$ SciTegic03261213302D 25 29 0 0 0 0 999 V2000 4.3896 -5.3578 0.0000 O 0 0 3.9513 -5.8574 0.0000 C 0 0 3.1883 -5.7059 0.0000 N 0 0 2.9267 -4.9163 0.0000 C 0 0 2.1128 -4.7474 0.0000 C 0 0 1.8515 -3.9583 0.0000 N 0 0 2.3406 -3.2938 0.0000 N 0 0 1.8565 -2.6370 0.0000 N 0 0 1.0686 -2.8886 0.0000 C 0 0 0.3519 -2.4637 0.0000 C 0 0 -0.3756 -2.8871 0.0000 C 0 0 -0.3764 -3.7151 0.0000 C 0 0 0.3502 -4.1400 0.0000 C 0 0 1.0677 -3.7167 0.0000 C 0 0 2.6607 -6.2958 0.0000 C 0 0 2.8960 -7.0373 0.0000 N 0 0 3.6817 -7.2091 0.0000 C 0 0 3.9245 -7.9573 0.0000 S 0 0 4.6951 -8.1155 0.0000 C 0 0 4.9456 -8.8706 0.0000 C 0 0 5.7312 -9.0423 0.0000 N 0 0 6.2589 -8.4525 0.0000 C 0 0 6.0009 -7.6907 0.0000 C 0 0 5.2227 -7.5257 0.0000 C 0 0 4.2093 -6.6192 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 3 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 19 24 2 0 24 25 1 0 2 25 1 0 17 25 2 0 M END > 32431611 > 1 $$$$ SciTegic03261213302D 27 31 0 0 0 0 999 V2000 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.6896 -6.3541 0.0000 C 0 0 3.1771 -7.0197 0.0000 N 0 0 3.9607 -6.7618 0.0000 C 0 0 4.6303 -7.2444 0.0000 C 0 0 4.6088 -8.0664 0.0000 C 0 0 5.3124 -8.4970 0.0000 C 0 0 6.0373 -8.1029 0.0000 C 0 0 6.0584 -7.2782 0.0000 C 0 0 5.3547 -6.8475 0.0000 C 0 0 3.9576 -5.9368 0.0000 C 0 0 4.6205 -5.4452 0.0000 C 0 0 4.6698 -4.6314 0.0000 C 0 0 5.4710 -4.4343 0.0000 C 0 0 5.9060 -5.1353 0.0000 S 0 0 5.3738 -5.7656 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 1 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 15 22 2 0 12 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 23 27 2 0 M END > 32433833 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 8.7903 -0.3820 0.0000 C 0 0 8.3081 -0.8334 0.0000 O 0 0 7.5175 -0.5938 0.0000 C 0 0 7.3675 0.0494 0.0000 O 0 0 6.9151 -1.1578 0.0000 C 0 0 6.1187 -0.9914 0.0000 C 0 0 5.7232 -1.7223 0.0000 C 0 0 4.9223 -1.8151 0.0000 C 0 0 4.3898 -2.6016 0.0000 N 0 0 4.7388 -3.2904 0.0000 C 0 0 5.4940 -3.5620 0.0000 C 0 0 6.2044 -3.1425 0.0000 C 0 0 6.3012 -2.3067 0.0000 N 0 0 7.0352 -1.9510 0.0000 N 0 0 3.5643 -2.5962 0.0000 C 0 0 3.2372 -2.0223 0.0000 O 0 0 3.1470 -3.3091 0.0000 C 0 0 2.3209 -3.3047 0.0000 N 0 0 1.8522 -3.9591 0.0000 N 0 0 1.0689 -3.7100 0.0000 C 0 0 0.3575 -4.1332 0.0000 C 0 0 -0.3662 -3.7135 0.0000 C 0 0 -0.3681 -2.8905 0.0000 C 0 0 0.3536 -2.4673 0.0000 C 0 0 1.0670 -2.8872 0.0000 C 0 0 1.8491 -2.6345 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 7 13 1 0 13 14 1 0 5 14 2 0 9 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 2 0 18 26 1 0 M END > 32435099 > 1 $$$$ SciTegic03261213302D 27 30 0 0 1 0 999 V2000 -2.6510 -2.5578 0.0000 C 0 0 -3.2231 -2.8870 0.0000 C 0 0 -3.7941 -2.5559 0.0000 O 0 0 -3.2241 -3.7124 0.0000 N 0 0 -2.5101 -4.1264 0.0000 C 0 0 2 0 0 0 -2.5098 -4.9514 0.0000 C 0 0 -1.7953 -5.3638 0.0000 C 0 0 2 0 0 0 -1.7969 -6.1892 0.0000 C 0 0 -2.5122 -6.6010 0.0000 C 0 0 -2.5148 -7.4260 0.0000 C 0 0 -3.2306 -7.8362 0.0000 C 0 0 -3.9438 -7.4214 0.0000 C 0 0 -3.9411 -6.5965 0.0000 C 0 0 -3.2253 -6.1862 0.0000 C 0 0 -1.0809 -4.9511 0.0000 O 0 0 -1.0811 -4.1260 0.0000 C 0 0 1 0 0 0 -1.7957 -3.7138 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 1 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 7 15 1 0 15 16 1 0 16 17 1 0 5 17 1 0 16 18 1 1 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 1 0 M END > 32437685 > 1 $$$$ SciTegic03261213302D 22 25 0 0 0 0 999 V2000 3.9997 -7.1806 0.0000 O 0 0 4.3221 -6.6052 0.0000 C 0 0 3.9773 -5.8545 0.0000 N 0 0 3.1708 -5.6873 0.0000 C 0 0 2.9115 -4.9041 0.0000 C 0 0 2.1037 -4.7366 0.0000 C 0 0 1.8444 -3.9533 0.0000 N 0 0 2.3296 -3.2938 0.0000 N 0 0 1.8493 -2.6420 0.0000 N 0 0 1.0673 -2.8917 0.0000 C 0 0 0.3562 -2.4700 0.0000 C 0 0 -0.3659 -2.8902 0.0000 C 0 0 -0.3668 -3.7120 0.0000 C 0 0 0.3544 -4.1336 0.0000 C 0 0 1.0664 -3.7135 0.0000 C 0 0 4.5733 -5.3062 0.0000 C 0 0 5.2933 -5.7007 0.0000 C 0 0 6.0718 -5.4226 0.0000 N 0 0 6.7003 -5.9729 0.0000 C 0 0 6.5442 -6.7797 0.0000 C 0 0 5.7558 -7.0559 0.0000 C 0 0 5.1372 -6.5076 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 3 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 2 22 1 0 17 22 1 0 M END > 32438537 > 1 $$$$ SciTegic03261213302D 27 30 0 0 1 0 999 V2000 1.6689 -5.2383 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9834 -5.8647 0.0000 C 0 0 4.2414 -6.6484 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 2.8841 -7.0952 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 3.9480 -8.0481 0.0000 C 0 0 4.5940 -8.1841 0.0000 O 0 0 3.3972 -8.6629 0.0000 C 0 0 3.6524 -9.4474 0.0000 C 0 0 3.1007 -10.0607 0.0000 C 0 0 2.2936 -9.8895 0.0000 C 0 0 2.0384 -9.1050 0.0000 N 0 0 2.5902 -8.4917 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 10 1 0 8 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 2 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 M END > 35979609 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 3.0474 -7.1278 0.0000 C 0 0 3.6935 -7.2624 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 2 0 0 0 5.0519 -6.8145 0.0000 C 0 0 5.3116 -7.5979 0.0000 N 0 0 4.7619 -8.2132 0.0000 N 0 0 5.0199 -8.9969 0.0000 C 0 0 5.8275 -9.1652 0.0000 C 0 0 6.3771 -8.5501 0.0000 C 0 0 6.1191 -7.7664 0.0000 C 0 0 6.5589 -7.2743 0.0000 O 0 0 4.4699 -9.6122 0.0000 C 0 0 3.6570 -9.5215 0.0000 C 0 0 3.3256 -10.2770 0.0000 C 0 0 3.9416 -10.8256 0.0000 C 0 0 4.6538 -10.4093 0.0000 S 0 0 3.9840 -5.8635 0.0000 N 0 0 3.1757 -5.6961 0.0000 C 0 0 2.7369 -6.1890 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 2 0 7 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 12 16 1 0 3 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 22 30 1 0 25 30 1 0 M END > 35979911 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 4.3232 -4.6197 0.0000 C 0 0 4.5315 -5.2459 0.0000 C 0 0 3.9839 -5.8635 0.0000 C 0 0 2 0 0 0 4.2435 -6.6470 0.0000 C 0 0 5.0519 -6.8144 0.0000 N 0 0 5.5994 -6.1973 0.0000 N 0 0 6.4076 -6.3630 0.0000 C 0 0 6.6682 -7.1457 0.0000 C 0 0 6.1207 -7.7627 0.0000 C 0 0 5.3125 -7.5971 0.0000 C 0 0 4.8745 -8.0907 0.0000 O 0 0 6.9554 -5.7456 0.0000 C 0 0 6.7713 -4.9486 0.0000 C 0 0 7.4833 -4.5321 0.0000 C 0 0 8.0996 -5.0806 0.0000 C 0 0 7.7683 -5.8362 0.0000 S 0 0 3.1756 -5.6961 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3548 -4.4197 0.0000 O 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3672 -2.8898 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 2 0 7 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 12 16 1 0 3 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 M END > 35979937 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 4.3235 -4.6198 0.0000 C 0 0 4.5318 -5.2461 0.0000 C 0 0 5.1783 -5.3786 0.0000 C 0 0 3.9841 -5.8637 0.0000 C 0 0 1 0 0 0 4.2439 -6.6472 0.0000 C 0 0 5.0521 -6.8147 0.0000 N 0 0 5.5998 -6.1975 0.0000 N 0 0 6.4079 -6.3632 0.0000 C 0 0 6.6685 -7.1459 0.0000 C 0 0 6.1210 -7.7630 0.0000 C 0 0 5.3128 -7.5974 0.0000 C 0 0 4.8747 -8.0910 0.0000 O 0 0 6.9558 -5.7458 0.0000 C 0 0 6.7717 -4.9488 0.0000 C 0 0 7.4838 -4.5322 0.0000 C 0 0 8.1000 -5.0809 0.0000 C 0 0 7.7687 -5.8364 0.0000 S 0 0 3.1758 -5.6963 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 3.3551 -4.4199 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 1 0 11 12 2 0 8 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 13 17 1 0 4 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 22 30 1 0 25 30 1 0 M END > 35979949 > 1 $$$$ SciTegic03261213302D 22 24 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 1 0 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.4229 -5.3707 0.0000 O 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 4.9659 -8.8413 0.0000 O 0 0 3.9519 -8.0460 0.0000 N 0 0 3.6940 -7.2624 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 16 22 1 0 M END > 35979979 > 1 $$$$ SciTegic03261213302D 24 26 0 0 1 0 999 V2000 3.3549 -4.4198 0.0000 C 0 0 2.9160 -4.9126 0.0000 C 0 0 1 0 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 3.9838 -5.8635 0.0000 C 0 0 4.4228 -5.3706 0.0000 O 0 0 4.2436 -6.6470 0.0000 C 0 0 5.0511 -6.8155 0.0000 C 0 0 5.3090 -7.5990 0.0000 N 0 0 4.7594 -8.2142 0.0000 C 0 0 3.9518 -8.0457 0.0000 N 0 0 3.6939 -7.2622 0.0000 C 0 0 5.0158 -8.9988 0.0000 N 0 0 4.5754 -9.4903 0.0000 C 0 0 5.6617 -9.1346 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 19 22 1 0 22 23 1 0 22 24 1 0 M END > 35979981 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 3.0474 -7.1278 0.0000 C 0 0 3.6935 -7.2624 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 1 0 0 0 5.0519 -6.8145 0.0000 C 0 0 5.3116 -7.5979 0.0000 N 0 0 4.7619 -8.2132 0.0000 N 0 0 5.0199 -8.9969 0.0000 C 0 0 5.8275 -9.1652 0.0000 C 0 0 6.3771 -8.5501 0.0000 C 0 0 6.1191 -7.7664 0.0000 C 0 0 6.5589 -7.2743 0.0000 O 0 0 4.4699 -9.6122 0.0000 C 0 0 3.6570 -9.5215 0.0000 C 0 0 3.3256 -10.2770 0.0000 C 0 0 3.9416 -10.8256 0.0000 C 0 0 4.6538 -10.4093 0.0000 S 0 0 3.9840 -5.8635 0.0000 N 0 0 3.1757 -5.6961 0.0000 C 0 0 2.7369 -6.1890 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 2 0 7 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 12 16 1 0 3 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 22 30 1 0 25 30 1 0 M END > 35980171 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 4.3232 -4.6197 0.0000 C 0 0 4.5315 -5.2459 0.0000 C 0 0 3.9839 -5.8635 0.0000 C 0 0 1 0 0 0 4.2435 -6.6470 0.0000 C 0 0 5.0519 -6.8144 0.0000 N 0 0 5.5994 -6.1973 0.0000 N 0 0 6.4076 -6.3630 0.0000 C 0 0 6.6682 -7.1457 0.0000 C 0 0 6.1207 -7.7627 0.0000 C 0 0 5.3125 -7.5971 0.0000 C 0 0 4.8745 -8.0907 0.0000 O 0 0 6.9554 -5.7456 0.0000 C 0 0 6.7713 -4.9486 0.0000 C 0 0 7.4833 -4.5321 0.0000 C 0 0 8.0996 -5.0806 0.0000 C 0 0 7.7683 -5.8362 0.0000 S 0 0 3.1756 -5.6961 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3548 -4.4197 0.0000 O 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3672 -2.8898 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 2 0 7 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 12 16 1 0 3 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 M END > 35980191 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 4.3235 -4.6198 0.0000 C 0 0 4.5318 -5.2461 0.0000 C 0 0 5.1783 -5.3786 0.0000 C 0 0 3.9841 -5.8637 0.0000 C 0 0 2 0 0 0 4.2439 -6.6472 0.0000 C 0 0 5.0521 -6.8147 0.0000 N 0 0 5.5998 -6.1975 0.0000 N 0 0 6.4079 -6.3632 0.0000 C 0 0 6.6685 -7.1459 0.0000 C 0 0 6.1210 -7.7630 0.0000 C 0 0 5.3128 -7.5974 0.0000 C 0 0 4.8747 -8.0910 0.0000 O 0 0 6.9558 -5.7458 0.0000 C 0 0 6.7717 -4.9488 0.0000 C 0 0 7.4838 -4.5322 0.0000 C 0 0 8.1000 -5.0809 0.0000 C 0 0 7.7687 -5.8364 0.0000 S 0 0 3.1758 -5.6963 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 3.3551 -4.4199 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 1 0 11 12 2 0 8 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 13 17 1 0 4 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 22 30 1 0 25 30 1 0 M END > 35980249 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 4.3234 -4.6198 0.0000 C 0 0 4.5317 -5.2460 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 2 0 0 0 4.2438 -6.6472 0.0000 C 0 0 5.0520 -6.8146 0.0000 N 0 0 5.6492 -6.2556 0.0000 N 0 0 6.3666 -6.6629 0.0000 N 0 0 6.2011 -7.4711 0.0000 N 0 0 5.3812 -7.5633 0.0000 C 0 0 5.0520 -8.1354 0.0000 O 0 0 6.7578 -8.0804 0.0000 C 0 0 7.5719 -7.9641 0.0000 C 0 0 8.0808 -8.6132 0.0000 C 0 0 7.7731 -9.3788 0.0000 C 0 0 6.9564 -9.4951 0.0000 C 0 0 6.4474 -8.8459 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 5 9 1 0 9 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 3 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 21 29 1 0 24 29 1 0 M END > 35980303 > 1 $$$$ SciTegic03261213302D 30 33 0 0 1 0 999 V2000 6.1437 -2.8087 0.0000 C 0 0 6.6261 -3.2591 0.0000 C 0 0 7.2574 -3.0664 0.0000 O 0 0 6.4397 -4.0633 0.0000 N 0 0 5.6517 -4.3040 0.0000 C 0 0 5.3812 -5.0834 0.0000 N 0 0 4.5636 -5.0576 0.0000 C 0 0 4.3170 -4.2776 0.0000 C 0 0 4.9939 -3.8059 0.0000 S 0 0 4.0641 -5.7145 0.0000 C 0 0 4.3194 -6.3231 0.0000 O 0 0 3.2451 -5.6110 0.0000 N 0 0 2.7448 -6.2669 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0848 -2.4816 0.0000 C 0 0 -1.0896 -1.8216 0.0000 F 0 0 -1.6541 -2.8155 0.0000 F 0 0 -1.6586 -2.1556 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 5 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 23 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 M END > 35980377 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 2.7365 -6.1884 0.0000 O 0 0 3.1752 -5.6956 0.0000 C 0 0 2.9156 -4.9123 0.0000 C 0 0 2.1075 -4.7450 0.0000 C 0 0 1.8483 -3.9629 0.0000 N 0 0 2.3296 -3.2914 0.0000 N 0 0 1.8486 -2.6397 0.0000 N 0 0 1.0666 -2.8902 0.0000 C 0 0 0.3549 -2.4690 0.0000 C 0 0 -0.3670 -2.8898 0.0000 C 0 0 -0.3672 -3.7118 0.0000 C 0 0 0.3545 -4.1330 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 3.9833 -5.8630 0.0000 N 0 0 4.2429 -6.6463 0.0000 C 0 0 5.0510 -6.8137 0.0000 C 0 0 5.3106 -7.5970 0.0000 N 0 0 4.8246 -8.2547 0.0000 N 0 0 5.3120 -8.9201 0.0000 N 0 0 6.0953 -8.6623 0.0000 N 0 0 6.0922 -7.8375 0.0000 C 0 0 6.6222 -7.4444 0.0000 O 0 0 6.7648 -9.1448 0.0000 C 0 0 6.8216 -9.9579 0.0000 C 0 0 7.6243 -10.1475 0.0000 C 0 0 8.0527 -9.4427 0.0000 C 0 0 7.5148 -8.8175 0.0000 S 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 17 21 1 0 21 22 2 0 20 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 23 27 1 0 M END > 35981915 > 1 $$$$ SciTegic03261213302D 27 30 0 0 1 0 999 V2000 3.4800 -3.8848 0.0000 C 0 0 3.1540 -3.3109 0.0000 C 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 4.3975 -2.6049 0.0000 N 0 0 4.8156 -1.8931 0.0000 C 0 0 5.6411 -1.8988 0.0000 C 0 0 6.0591 -1.1871 0.0000 N 0 0 5.7216 -0.4419 0.0000 N 0 0 6.3376 0.1067 0.0000 N 0 0 7.0498 -0.3096 0.0000 N 0 0 6.8739 -1.1157 0.0000 C 0 0 7.3100 -1.6111 0.0000 O 0 0 7.8056 0.0220 0.0000 C 0 0 8.0316 0.8054 0.0000 C 0 0 8.8565 0.8227 0.0000 C 0 0 9.1278 0.0437 0.0000 C 0 0 8.4707 -0.4551 0.0000 S 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 8 12 1 0 12 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 14 18 1 0 2 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 2 0 19 27 1 0 M END > 35981917 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0519 -6.8146 0.0000 N 0 0 5.6492 -6.2556 0.0000 N 0 0 6.3667 -6.6629 0.0000 N 0 0 6.2010 -7.4710 0.0000 N 0 0 5.3812 -7.5632 0.0000 C 0 0 5.0520 -8.1353 0.0000 O 0 0 6.7577 -8.0804 0.0000 C 0 0 7.5721 -8.0428 0.0000 C 0 0 7.8535 -8.8184 0.0000 C 0 0 7.2028 -9.3255 0.0000 C 0 0 6.5194 -8.8634 0.0000 S 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 16 20 1 0 20 21 2 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 22 26 1 0 M END > 35981931 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 3.2462 -2.0253 0.0000 O 0 0 3.5721 -2.5992 0.0000 C 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 4.3975 -2.6049 0.0000 N 0 0 4.8156 -1.8931 0.0000 C 0 0 5.6410 -1.8988 0.0000 C 0 0 6.0590 -1.1871 0.0000 N 0 0 5.7215 -0.4420 0.0000 N 0 0 6.3375 0.1067 0.0000 N 0 0 7.0498 -0.3096 0.0000 N 0 0 6.8738 -1.1157 0.0000 C 0 0 7.3099 -1.6111 0.0000 O 0 0 7.8055 0.0219 0.0000 C 0 0 8.0315 0.8053 0.0000 C 0 0 8.8563 0.8226 0.0000 C 0 0 9.1277 0.0436 0.0000 C 0 0 8.4705 -0.4552 0.0000 S 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 1 0 11 12 2 0 4 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 16 20 1 0 20 21 2 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 22 26 1 0 M END > 35981953 > 1 $$$$ SciTegic03261213302D 28 32 0 0 1 0 999 V2000 1.6653 -5.2301 0.0000 C 0 0 2.1042 -4.7373 0.0000 C 0 0 2.9126 -4.9049 0.0000 C 0 0 3.1721 -5.6885 0.0000 C 0 0 3.9780 -5.8511 0.0000 C 0 0 4.2479 -6.6422 0.0000 C 0 0 4.8945 -6.7747 0.0000 O 0 0 3.6943 -7.2567 0.0000 N 0 0 3.7853 -8.0730 0.0000 N 0 0 3.0316 -8.4119 0.0000 C 0 0 2.4879 -7.8112 0.0000 C 0 0 1.6677 -7.9043 0.0000 C 0 0 1.1341 -7.2786 0.0000 C 0 0 0.3228 -7.4289 0.0000 C 0 0 0.0474 -8.2065 0.0000 C 0 0 0.5832 -8.8338 0.0000 C 0 0 1.3944 -8.6836 0.0000 C 0 0 2.8884 -7.0940 0.0000 C 0 0 2.6164 -6.3129 0.0000 N 0 0 1.8448 -3.9537 0.0000 N 0 0 2.3304 -3.2938 0.0000 N 0 0 1.8497 -2.6416 0.0000 N 0 0 1.0673 -2.8915 0.0000 C 0 0 0.3558 -2.4696 0.0000 C 0 0 -0.3665 -2.8900 0.0000 C 0 0 -0.3674 -3.7122 0.0000 C 0 0 0.3541 -4.1341 0.0000 C 0 0 1.0666 -3.7137 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 11 18 2 0 8 18 1 0 18 19 1 0 4 19 2 0 2 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 M END > 35983903 > 1 $$$$ SciTegic03261213302D 30 34 0 0 1 0 999 V2000 -2.5133 -4.2930 0.0000 N 0 0 -2.5115 -4.9530 0.0000 C 0 0 -3.0823 -5.2844 0.0000 O 0 0 -1.7954 -5.3635 0.0000 C 0 0 -1.7898 -6.1957 0.0000 C 0 0 -1.0763 -6.6067 0.0000 C 0 0 -1.0758 -7.4301 0.0000 C 0 0 -0.3623 -7.8412 0.0000 C 0 0 0.3504 -7.4290 0.0000 C 0 0 0.3499 -6.6055 0.0000 C 0 0 -0.3636 -6.1945 0.0000 C 0 0 -0.3641 -5.3711 0.0000 C 0 0 -1.0826 -4.9513 0.0000 N 0 0 -1.0813 -4.1258 0.0000 C 0 0 -1.6525 -3.7952 0.0000 O 0 0 -0.3661 -3.7137 0.0000 C 0 0 -0.3685 -2.8907 0.0000 C 0 0 0.3525 -2.4678 0.0000 C 0 0 1.0656 -2.8873 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3565 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3055 0.0000 N 0 0 1.8471 -2.6347 0.0000 N 0 0 2.1044 -1.8504 0.0000 C 0 0 1.6041 -1.1980 0.0000 C 0 0 1.9204 -0.4361 0.0000 C 0 0 2.7384 -0.3289 0.0000 C 0 0 3.2402 -0.9839 0.0000 C 0 0 2.9239 -1.7458 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 11 12 1 0 12 13 1 0 4 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 25 30 1 0 M END > 35985887 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 4.1934 -6.4872 0.0000 C 0 0 3.9850 -5.8610 0.0000 C 0 0 3.1767 -5.6953 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.4636 -4.2956 0.0000 C 0 0 4.2718 -4.4612 0.0000 C 0 0 4.8209 -3.8449 0.0000 N 0 0 5.6293 -4.0118 0.0000 C 0 0 6.1783 -3.3955 0.0000 C 0 0 6.9867 -3.5624 0.0000 C 0 0 7.5358 -2.9461 0.0000 C 0 0 8.3440 -3.1117 0.0000 C 0 0 8.8915 -2.4946 0.0000 C 0 0 8.6309 -1.7120 0.0000 C 0 0 9.0689 -1.2183 0.0000 F 0 0 7.8227 -1.5463 0.0000 C 0 0 7.2752 -2.1634 0.0000 C 0 0 4.5324 -5.2439 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 4 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 21 27 1 0 16 28 2 0 2 28 1 0 M END > 35985979 > 1 $$$$ SciTegic03261213302D 32 36 0 0 0 0 999 V2000 8.3925 -8.2110 0.0000 C 0 0 7.7454 -8.0808 0.0000 C 0 0 7.2001 -8.6998 0.0000 C 0 0 6.3913 -8.5371 0.0000 C 0 0 6.1278 -7.7553 0.0000 C 0 0 6.6732 -7.1362 0.0000 C 0 0 7.4820 -7.2990 0.0000 C 0 0 5.3186 -7.5909 0.0000 C 0 0 5.0563 -6.8083 0.0000 C 0 0 4.2474 -6.6437 0.0000 N 0 0 3.9850 -5.8611 0.0000 C 0 0 3.1768 -5.6954 0.0000 C 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.4637 -4.2956 0.0000 N 0 0 4.2718 -4.4613 0.0000 C 0 0 4.7100 -3.9676 0.0000 C 0 0 4.5326 -5.2439 0.0000 N 0 0 5.5960 -8.3560 0.0000 C 0 0 5.0496 -8.9741 0.0000 C 0 0 4.2412 -8.8100 0.0000 O 0 0 3.9789 -8.0277 0.0000 C 0 0 4.5254 -7.4096 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 13 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 11 27 1 0 8 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 8 32 1 0 M END > 35985995 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 5.4933 -6.3138 0.0000 C 0 0 5.0561 -6.8082 0.0000 C 0 0 5.3185 -7.5908 0.0000 C 0 0 6.1274 -7.7554 0.0000 C 0 0 6.3898 -8.5380 0.0000 C 0 0 7.1980 -8.7036 0.0000 C 0 0 7.4586 -9.4863 0.0000 C 0 0 6.9111 -10.1035 0.0000 C 0 0 7.1196 -10.7296 0.0000 F 0 0 6.1029 -9.9378 0.0000 C 0 0 5.8423 -9.1551 0.0000 C 0 0 4.2473 -6.6436 0.0000 N 0 0 3.9849 -5.8610 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.4636 -4.2956 0.0000 N 0 0 4.2718 -4.4613 0.0000 C 0 0 4.7099 -3.9676 0.0000 C 0 0 4.5325 -5.2439 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 5 11 1 0 2 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 15 26 2 0 26 27 1 0 27 28 1 0 27 29 2 0 13 29 1 0 M END > 35986057 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 5.4933 -6.3138 0.0000 C 0 0 5.0562 -6.8082 0.0000 C 0 0 5.3185 -7.5908 0.0000 C 0 0 6.1274 -7.7554 0.0000 O 0 0 6.3898 -8.5380 0.0000 C 0 0 7.1980 -8.7036 0.0000 C 0 0 7.4586 -9.4863 0.0000 C 0 0 6.9111 -10.1035 0.0000 C 0 0 7.1196 -10.7296 0.0000 Cl 0 0 6.1029 -9.9378 0.0000 C 0 0 5.8423 -9.1551 0.0000 C 0 0 4.2473 -6.6436 0.0000 N 0 0 3.9849 -5.8610 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.4636 -4.2956 0.0000 N 0 0 4.2718 -4.4613 0.0000 C 0 0 4.7099 -3.9676 0.0000 C 0 0 4.5325 -5.2439 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 5 11 1 0 2 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 15 26 2 0 26 27 1 0 27 28 1 0 27 29 2 0 13 29 1 0 M END > 35986075 > 1 $$$$ SciTegic03261213302D 25 28 0 0 1 0 999 V2000 2.7369 -6.1891 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2448 -6.6464 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 5.6005 -6.1950 0.0000 O 0 0 5.3398 -5.4122 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 5.8877 -4.7949 0.0000 C 0 0 6.6961 -4.9591 0.0000 C 0 0 7.2427 -4.3413 0.0000 C 0 0 6.9809 -3.5589 0.0000 N 0 0 6.1724 -3.3945 0.0000 C 0 0 5.6258 -4.0125 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 M END > 35987797 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 4.5916 -9.4897 0.0000 C 0 0 5.0290 -8.9954 0.0000 C 0 0 4.7670 -8.2130 0.0000 C 0 0 5.3136 -7.5950 0.0000 C 0 0 6.1220 -7.7595 0.0000 C 0 0 6.3839 -8.5418 0.0000 C 0 0 5.8373 -9.1597 0.0000 N 0 0 5.0528 -6.8120 0.0000 C 0 0 4.2447 -6.6463 0.0000 C 0 0 3.9840 -5.8635 0.0000 N 0 0 4.5316 -5.2465 0.0000 C 0 0 5.3398 -5.4121 0.0000 C 0 0 5.6004 -6.1949 0.0000 O 0 0 3.1757 -5.6961 0.0000 C 0 0 2.7369 -6.1890 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 4 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 10 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 35987837 > 1 $$$$ SciTegic03261213302D 21 24 0 0 1 0 999 V2000 -1.6540 -2.8128 0.0000 O 0 0 -1.0840 -2.4802 0.0000 C 0 0 -1.0882 -1.6547 0.0000 N 0 0 -1.7570 -1.1838 0.0000 C 0 0 -1.5044 -0.3984 0.0000 C 0 0 -0.6794 -0.3960 0.0000 C 0 0 -0.4222 -1.1798 0.0000 C 0 0 -0.1963 0.2733 0.0000 C 0 0 -0.3990 1.0631 0.0000 C 0 0 0.3030 1.4964 0.0000 C 0 0 0.9321 0.9627 0.0000 N 0 0 0.6188 0.1994 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 3 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 8 12 1 0 2 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 16 20 1 0 20 21 2 0 13 21 1 0 M END > 35988009 > 1 $$$$ SciTegic03261213302D 24 26 0 0 1 0 999 V2000 4.2350 -9.3281 0.0000 C 0 0 3.9045 -8.7568 0.0000 C 0 0 4.3160 -8.0412 0.0000 N 0 0 3.9026 -7.3268 0.0000 C 0 0 3.2426 -7.3277 0.0000 O 0 0 4.3134 -6.6125 0.0000 C 0 0 2 0 0 0 5.1332 -6.5203 0.0000 C 0 0 5.2989 -5.7121 0.0000 C 0 0 1 0 0 0 5.8998 -5.4393 0.0000 N 0 0 4.5814 -5.3048 0.0000 C 0 0 3.9841 -5.8637 0.0000 N 0 0 3.1758 -5.6963 0.0000 C 0 0 2.7370 -6.1892 0.0000 O 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 6 4 1 1 6 7 1 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 1 0 6 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 36421161 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 9.4072 -2.0271 0.0000 C 0 0 8.8075 -1.7516 0.0000 C 0 0 8.7465 -1.0943 0.0000 C 0 0 8.1348 -2.2276 0.0000 C 0 0 7.3528 -1.9644 0.0000 C 0 0 6.8731 -2.6269 0.0000 C 0 0 7.3389 -3.2992 0.0000 N 0 0 8.1261 -3.0525 0.0000 N 0 0 6.0476 -2.6195 0.0000 C 0 0 5.6415 -1.9014 0.0000 C 0 0 4.8166 -1.8941 0.0000 C 0 0 4.3976 -2.6049 0.0000 N 0 0 4.8038 -3.3230 0.0000 C 0 0 5.6288 -3.3303 0.0000 C 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0252 0.0000 O 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 4 8 2 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 12 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 2 0 18 26 1 0 M END > 36421179 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 8.7615 -7.4780 0.0000 C 0 0 8.1173 -7.6219 0.0000 C 0 0 7.9201 -8.2517 0.0000 C 0 0 7.5593 -7.0155 0.0000 C 0 0 6.7396 -7.1090 0.0000 C 0 0 6.4092 -6.3608 0.0000 C 0 0 7.0055 -5.8009 0.0000 N 0 0 7.7237 -6.2071 0.0000 N 0 0 5.6006 -6.1950 0.0000 C 0 0 5.0530 -6.8122 0.0000 C 0 0 4.2448 -6.6465 0.0000 C 0 0 3.9841 -5.8637 0.0000 N 0 0 4.5318 -5.2465 0.0000 C 0 0 5.3399 -5.4122 0.0000 C 0 0 3.1758 -5.6963 0.0000 C 0 0 2.7370 -6.1892 0.0000 O 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 4 8 2 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 12 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 M END > 36422091 > 1 $$$$ SciTegic03261213302D 27 30 0 0 1 0 999 V2000 3.8049 -7.1402 0.0000 O 0 0 4.2439 -6.6472 0.0000 C 0 0 3.9841 -5.8637 0.0000 N 0 0 3.1758 -5.6963 0.0000 C 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.0521 -6.8147 0.0000 C 0 0 5.3128 -7.5974 0.0000 C 0 0 6.1210 -7.7630 0.0000 C 0 0 6.6685 -7.1459 0.0000 C 0 0 7.3151 -7.2785 0.0000 O 0 0 6.4079 -6.3632 0.0000 N 0 0 5.5998 -6.1976 0.0000 C 0 0 6.9558 -5.7458 0.0000 C 0 0 7.7690 -5.8338 0.0000 C 0 0 8.0979 -5.0772 0.0000 C 0 0 7.4799 -4.5305 0.0000 C 0 0 6.7691 -4.9494 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 16 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 23 27 1 0 M END > 36422287 > 1 $$$$ SciTegic03261213302D 27 30 0 0 1 0 999 V2000 7.1974 -2.8932 0.0000 C 0 0 7.4006 -3.5212 0.0000 C 0 0 6.8488 -4.1331 0.0000 N 0 0 7.0119 -4.9418 0.0000 C 0 0 7.6120 -5.2166 0.0000 O 0 0 6.2931 -5.3468 0.0000 N 0 0 6.2172 -6.0025 0.0000 C 0 0 5.6858 -4.7884 0.0000 N 0 0 6.0352 -4.0487 0.0000 C 0 0 5.6288 -3.3303 0.0000 C 0 0 6.0476 -2.6195 0.0000 C 0 0 5.6415 -1.9014 0.0000 C 0 0 4.8166 -1.8941 0.0000 C 0 0 4.3976 -2.6049 0.0000 N 0 0 4.8038 -3.3230 0.0000 C 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0252 0.0000 O 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 3 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 14 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 2 0 19 27 1 0 M END > 36427091 > 1 $$$$ SciTegic03261213302D 28 31 0 0 1 0 999 V2000 6.7822 -6.1683 0.0000 C 0 0 7.1123 -5.5967 0.0000 C 0 0 6.7009 -4.8827 0.0000 N 0 0 7.0298 -4.1262 0.0000 C 0 0 7.6741 -3.9833 0.0000 O 0 0 6.4118 -3.5797 0.0000 N 0 0 6.4750 -2.9227 0.0000 C 0 0 5.7011 -3.9984 0.0000 N 0 0 5.8877 -4.7949 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.5317 -5.2465 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 3 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 14 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 M END > 36427453 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -1.7106 -9.9534 0.0000 C 0 0 -1.9804 -9.3511 0.0000 C 0 0 -2.6369 -9.2838 0.0000 C 0 0 -1.4979 -8.6830 0.0000 C 0 0 -1.7534 -7.8987 0.0000 C 0 0 -1.0864 -7.4252 0.0000 C 0 0 -0.4186 -7.8976 0.0000 N 0 0 -0.6729 -8.6824 0.0000 N 0 0 -1.0859 -6.5998 0.0000 C 0 0 -1.8000 -6.1867 0.0000 C 0 0 -1.7993 -5.3618 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 4 8 2 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 12 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 M END > 36427685 > 1 $$$$ SciTegic03261213302D 27 31 0 0 0 0 999 V2000 2.7543 2.3499 0.0000 C 0 0 2.2992 1.8718 0.0000 N 0 0 2.5324 1.0804 0.0000 C 0 0 1.9637 0.4827 0.0000 C 0 0 1.1617 0.6764 0.0000 N 0 0 0.9285 1.4679 0.0000 C 0 0 1.4972 2.0655 0.0000 C 0 0 0.5917 0.0794 0.0000 C 0 0 0.8236 -0.7123 0.0000 C 0 0 0.2539 -1.3091 0.0000 C 0 0 -0.5448 -1.1142 0.0000 C 0 0 -0.7796 -0.3222 0.0000 C 0 0 -0.2100 0.2744 0.0000 C 0 0 -1.1604 -1.6641 0.0000 C 0 0 -1.9678 -1.4941 0.0000 N 0 0 -2.3788 -2.2094 0.0000 C 0 0 -1.8256 -2.8214 0.0000 C 0 0 -1.0829 -2.4784 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 2 7 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 14 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 22 26 1 0 26 27 2 0 19 27 1 0 M END > 36430843 > 1 $$$$ SciTegic03261213302D 23 25 0 0 1 0 999 V2000 4.5784 -9.4860 0.0000 C 0 0 5.0179 -8.9941 0.0000 N 0 0 5.8251 -9.1624 0.0000 C 0 0 6.3744 -8.5476 0.0000 C 0 0 6.1166 -7.7643 0.0000 C 0 0 5.3095 -7.5959 0.0000 C 0 0 5.0499 -6.8128 0.0000 C 0 0 4.2421 -6.6455 0.0000 C 0 0 3.9826 -5.8623 0.0000 N 0 0 3.1746 -5.6950 0.0000 C 0 0 2.7360 -6.1877 0.0000 O 0 0 2.9151 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 4.7601 -8.2109 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 6 23 1 0 2 23 1 0 M END > 36430959 > 1 $$$$ SciTegic03261213302D 22 24 0 0 1 0 999 V2000 0.2916 1.9556 0.0000 C 0 0 -0.0957 1.4213 0.0000 C 0 0 0.1734 0.8186 0.0000 C 0 0 -0.9168 1.5062 0.0000 C 0 0 -1.4006 0.8391 0.0000 N 0 0 -2.2256 0.8366 0.0000 C 0 0 -2.4780 0.0511 0.0000 C 0 0 -1.8091 -0.4197 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0882 -1.6547 0.0000 N 0 0 -1.0840 -2.4801 0.0000 C 0 0 -1.6540 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -1.1432 0.0552 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 16 20 1 0 20 21 2 0 13 21 1 0 8 22 1 0 5 22 1 0 M END > 36431155 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 9.1815 -2.6488 0.0000 C 0 0 8.5215 -2.6415 0.0000 C 0 0 8.1162 -1.9225 0.0000 C 0 0 7.2908 -1.9134 0.0000 N 0 0 6.8848 -1.1954 0.0000 C 0 0 6.0598 -1.1881 0.0000 C 0 0 5.6409 -1.8988 0.0000 C 0 0 4.8155 -1.8931 0.0000 C 0 0 4.3974 -2.6049 0.0000 N 0 0 3.5721 -2.5992 0.0000 C 0 0 3.2462 -2.0253 0.0000 O 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0676 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 6.0471 -2.6169 0.0000 C 0 0 6.8720 -2.6242 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 15 20 1 0 20 21 2 0 13 21 1 0 7 22 1 0 22 23 1 0 4 23 1 0 M END > 36433971 > 1 $$$$ SciTegic03261213302D 29 32 0 0 1 0 999 V2000 4.4187 -8.1761 0.0000 C 0 0 4.7557 -7.6087 0.0000 N 0 0 5.5806 -7.6189 0.0000 C 0 0 6.0018 -6.9095 0.0000 C 0 0 5.5983 -6.1900 0.0000 N 0 0 4.7733 -6.1799 0.0000 C 0 0 4.3521 -6.8892 0.0000 C 0 0 6.0183 -5.4795 0.0000 C 0 0 6.6782 -5.4865 0.0000 O 0 0 5.6134 -4.7601 0.0000 C 0 0 6.0335 -4.0496 0.0000 C 0 0 5.6286 -3.3303 0.0000 C 0 0 6.0475 -2.6195 0.0000 C 0 0 5.6413 -1.9015 0.0000 C 0 0 4.8164 -1.8941 0.0000 C 0 0 4.3975 -2.6049 0.0000 N 0 0 4.8037 -3.3230 0.0000 C 0 0 3.5721 -2.5992 0.0000 C 0 0 3.2462 -2.0253 0.0000 O 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 16 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 23 28 1 0 28 29 2 0 21 29 1 0 M END > 36434229 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 6.4534 -1.0425 0.0000 C 0 0 7.0987 -1.1805 0.0000 C 0 0 7.3527 -1.9644 0.0000 N 0 0 8.1347 -2.2276 0.0000 C 0 0 8.6727 -1.8452 0.0000 O 0 0 8.1260 -3.0525 0.0000 N 0 0 8.6559 -3.4460 0.0000 C 0 0 7.3388 -3.2992 0.0000 N 0 0 6.8730 -2.6269 0.0000 C 0 0 6.0475 -2.6195 0.0000 C 0 0 5.6414 -1.9014 0.0000 C 0 0 4.8165 -1.8941 0.0000 C 0 0 4.3976 -2.6049 0.0000 N 0 0 4.8038 -3.3230 0.0000 C 0 0 5.6287 -3.3303 0.0000 C 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 3 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 2 0 19 27 1 0 M END > 36434665 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -1.8746 4.7697 0.0000 C 0 0 -2.1429 4.1668 0.0000 C 0 0 -2.7993 4.0979 0.0000 C 0 0 -1.6581 3.4987 0.0000 N 0 0 -1.9939 2.7445 0.0000 C 0 0 -2.6503 2.6758 0.0000 O 0 0 -1.5100 2.0776 0.0000 C 0 0 -1.7637 1.2926 0.0000 C 0 0 -1.0957 0.8206 0.0000 N 0 0 -0.4289 1.2946 0.0000 N 0 0 -0.6850 2.0788 0.0000 N 0 0 -1.0931 -0.0047 0.0000 C 0 0 -1.8064 -0.4194 0.0000 C 0 0 -1.8039 -1.2444 0.0000 C 0 0 -1.0881 -1.6547 0.0000 N 0 0 -0.3749 -1.2400 0.0000 C 0 0 -0.3774 -0.4150 0.0000 C 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.6539 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 7 11 1 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 17 1 0 15 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 23 27 1 0 27 28 2 0 20 28 1 0 M END > 36436493 > 1 $$$$ SciTegic03261213302D 24 26 0 0 1 0 999 V2000 -4.4286 -5.8886 0.0000 C 0 0 -3.9350 -5.4504 0.0000 C 0 0 -4.0679 -4.8040 0.0000 C 0 0 -3.1517 -5.7105 0.0000 N 0 0 -2.5343 -5.1625 0.0000 C 0 0 -2.6672 -4.5160 0.0000 O 0 0 -1.7523 -5.4222 0.0000 C 0 0 2 0 0 0 -1.4979 -6.2070 0.0000 C 0 0 -0.6729 -6.2076 0.0000 C 0 0 1 0 0 0 -0.2854 -6.7418 0.0000 N 0 0 -0.4175 -5.4232 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 7 5 1 1 7 8 1 0 8 9 1 0 9 10 1 6 9 11 1 0 11 12 1 0 7 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 18 23 1 0 23 24 1 0 M END > 36436953 > 1 $$$$ SciTegic03261213302D 22 25 0 0 0 0 999 V2000 -4.4590 -5.1694 0.0000 C 0 0 -4.1937 -4.5651 0.0000 N 0 0 -4.6823 -3.9003 0.0000 C 0 0 -4.3508 -3.1448 0.0000 C 0 0 -3.5309 -3.0540 0.0000 N 0 0 -3.1977 -2.2989 0.0000 C 0 0 -2.3786 -2.2095 0.0000 C 0 0 -1.9675 -1.4942 0.0000 N 0 0 -1.1603 -1.6642 0.0000 O 0 0 -1.0828 -2.4785 0.0000 C 0 0 -1.8254 -2.8214 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -3.0424 -3.7188 0.0000 C 0 0 -3.3738 -4.4744 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 7 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 15 19 1 0 19 20 2 0 12 20 1 0 5 21 1 0 21 22 1 0 2 22 1 0 M END > 36438109 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 2.7368 -6.1889 0.0000 O 0 0 3.1756 -5.6960 0.0000 C 0 0 2.9160 -4.9126 0.0000 C 0 0 2.1077 -4.7452 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9838 -5.8634 0.0000 N 0 0 4.2436 -6.6469 0.0000 C 0 0 5.0517 -6.8144 0.0000 C 0 0 5.5994 -6.1973 0.0000 C 0 0 6.4074 -6.3629 0.0000 C 0 0 6.6681 -7.1456 0.0000 C 0 0 6.1205 -7.7626 0.0000 N 0 0 5.3124 -7.5970 0.0000 C 0 0 4.7646 -8.2144 0.0000 N 0 0 3.9514 -8.1264 0.0000 C 0 0 3.6227 -8.8829 0.0000 C 0 0 4.2404 -9.4295 0.0000 N 0 0 4.9512 -9.0107 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 22 26 1 0 M END > 36439027 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 2.7369 -6.1891 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 5.0176 -8.9985 0.0000 N 0 0 5.7991 -9.2402 0.0000 C 0 0 5.8010 -10.0652 0.0000 N 0 0 5.0169 -10.3219 0.0000 N 0 0 4.5305 -9.6555 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 15 20 1 0 18 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 21 25 1 0 M END > 36439879 > 1 $$$$ SciTegic03261213302D 27 30 0 0 1 0 999 V2000 0.1904 2.3909 0.0000 C 0 0 -0.3807 2.0602 0.0000 C 0 0 -0.3800 1.2347 0.0000 C 0 0 -1.0942 0.8209 0.0000 C 0 0 -1.8170 0.4669 0.0000 N 0 0 -2.3699 1.0792 0.0000 C 0 0 -3.0261 1.0094 0.0000 O 0 0 -1.9583 1.7942 0.0000 N 0 0 -1.1512 1.6237 0.0000 C 0 0 -0.7365 1.9851 0.0000 O 0 0 -1.0931 -0.0048 0.0000 C 0 0 -1.8063 -0.4194 0.0000 C 0 0 -1.8038 -1.2444 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -0.3749 -1.2400 0.0000 C 0 0 -0.3774 -0.4150 0.0000 C 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.6539 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 4 9 1 0 9 10 2 0 4 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 14 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 22 26 1 0 26 27 2 0 19 27 1 0 M END > 36439881 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 -4.3054 -0.0207 0.0000 C 0 0 -4.0401 -0.6251 0.0000 C 0 0 -4.5284 -1.2906 0.0000 C 0 0 -4.1966 -2.0464 0.0000 N 0 0 -4.6836 -2.7123 0.0000 C 0 0 -4.3505 -3.4670 0.0000 C 0 0 -3.5303 -3.5559 0.0000 C 0 0 -3.1955 -4.3103 0.0000 C 0 0 -2.3762 -4.3979 0.0000 C 0 0 -1.9635 -5.1123 0.0000 N 0 0 -1.1566 -4.9405 0.0000 O 0 0 -1.0809 -4.1260 0.0000 C 0 0 -1.8244 -3.7847 0.0000 N 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0676 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8470 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -3.0433 -2.8900 0.0000 C 0 0 -3.3764 -2.1353 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 9 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 17 22 1 0 22 23 1 0 7 24 1 0 24 25 1 0 4 25 1 0 M END > 36441379 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 5.6669 -7.8220 0.0000 C 0 0 6.3269 -7.8222 0.0000 C 0 0 6.7395 -7.1089 0.0000 N 0 0 7.5592 -7.0154 0.0000 C 0 0 8.0052 -7.5020 0.0000 O 0 0 7.7236 -6.2071 0.0000 N 0 0 8.3241 -5.9333 0.0000 C 0 0 7.0054 -5.8008 0.0000 N 0 0 6.4091 -6.3607 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.5317 -5.2465 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 3 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 M END > 36441967 > 1 $$$$ SciTegic03261213302D 23 25 0 0 1 0 999 V2000 -4.4344 -0.7234 0.0000 C 0 0 -3.9398 -1.1604 0.0000 C 0 0 -4.0713 -1.8072 0.0000 C 0 0 -3.1570 -0.8986 0.0000 N 0 0 -2.5385 -1.4452 0.0000 C 0 0 -2.6699 -2.0920 0.0000 O 0 0 -1.7570 -1.1838 0.0000 C 0 0 2 0 0 0 -1.5044 -0.3984 0.0000 C 0 0 -0.6794 -0.3960 0.0000 C 0 0 1 0 0 0 -0.2931 0.1391 0.0000 N 0 0 -0.4222 -1.1798 0.0000 C 0 0 -1.0882 -1.6547 0.0000 N 0 0 -1.0840 -2.4802 0.0000 C 0 0 -1.6540 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 7 5 1 6 7 8 1 0 8 9 1 0 9 10 1 1 9 11 1 0 11 12 1 0 7 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 1 0 22 23 2 0 15 23 1 0 M END > 36442705 > 1 $$$$ SciTegic03261213302D 23 26 0 0 1 0 999 V2000 6.7884 -3.4112 0.0000 C 0 0 6.2228 -3.0744 0.0000 N 0 0 5.5376 -3.5929 0.0000 C 0 0 4.7257 -3.3577 0.0000 C 0 0 1 0 0 0 5.4807 -2.9502 0.0000 C 0 0 5.4840 -2.3177 0.0000 C 0 0 4.7336 -1.8520 0.0000 C 0 0 1 0 0 0 5.5476 -1.6856 0.0000 C 0 0 6.2274 -2.2111 0.0000 C 0 0 6.7928 -1.8743 0.0000 O 0 0 4.3783 -2.6030 0.0000 N 0 0 3.5550 -2.5987 0.0000 C 0 0 3.2291 -2.0268 0.0000 O 0 0 3.1392 -3.3091 0.0000 C 0 0 2.3160 -3.3048 0.0000 N 0 0 1.8489 -3.9567 0.0000 N 0 0 1.0684 -3.7086 0.0000 C 0 0 0.3593 -4.1303 0.0000 C 0 0 -0.3616 -3.7120 0.0000 C 0 0 -0.3635 -2.8920 0.0000 C 0 0 0.3554 -2.4703 0.0000 C 0 0 1.0664 -2.8886 0.0000 C 0 0 1.8458 -2.6368 0.0000 N 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 7 6 1 1 7 8 1 0 8 9 1 0 2 9 1 0 9 10 2 0 7 11 1 0 4 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 17 22 1 0 22 23 2 0 15 23 1 0 M END > 36443643 > 1 $$$$ SciTegic03261213302D 23 25 0 0 1 0 999 V2000 -4.4344 -0.7234 0.0000 C 0 0 -3.9398 -1.1604 0.0000 C 0 0 -4.0713 -1.8072 0.0000 C 0 0 -3.1570 -0.8986 0.0000 N 0 0 -2.5385 -1.4452 0.0000 C 0 0 -2.6699 -2.0920 0.0000 O 0 0 -1.7570 -1.1838 0.0000 C 0 0 2 0 0 0 -1.5044 -0.3984 0.0000 C 0 0 -0.6794 -0.3960 0.0000 C 0 0 2 0 0 0 -0.2931 0.1391 0.0000 N 0 0 -0.4222 -1.1798 0.0000 C 0 0 -1.0882 -1.6547 0.0000 N 0 0 -1.0840 -2.4802 0.0000 C 0 0 -1.6540 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 7 5 1 6 7 8 1 0 8 9 1 0 9 10 1 6 9 11 1 0 11 12 1 0 7 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 1 0 22 23 2 0 15 23 1 0 M END > 36445558 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 2.0537 -4.5876 0.0000 C 0 0 1.8469 -3.9620 0.0000 N 0 0 2.3275 -3.2914 0.0000 N 0 0 1.8472 -2.6406 0.0000 N 0 0 1.0664 -2.8908 0.0000 C 0 0 0.3557 -2.4702 0.0000 C 0 0 -0.3651 -2.8904 0.0000 C 0 0 -0.3653 -3.7112 0.0000 C 0 0 0.3553 -4.1318 0.0000 C 0 0 1.0662 -3.7116 0.0000 C 0 0 -1.0821 -2.4846 0.0000 C 0 0 -1.0875 -1.8257 0.0000 O 0 0 -1.7925 -2.9022 0.0000 N 0 0 -2.5056 -2.4944 0.0000 C 0 0 -3.2281 -2.9118 0.0000 C 0 0 -3.2155 -3.7375 0.0000 N 0 0 -2.5027 -4.1445 0.0000 C 0 0 -1.7852 -3.7359 0.0000 C 0 0 -2.6727 -4.9466 0.0000 N 0 0 -3.4759 -5.0411 0.0000 C 0 0 -3.8200 -4.2913 0.0000 C 0 0 -4.6264 -4.1291 0.0000 C 0 0 -5.0623 -4.6231 0.0000 O 0 0 -4.8365 -3.5046 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 17 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 M END > 36447000 > 1 $$$$ SciTegic03261213302D 24 26 0 0 1 0 999 V2000 -4.4286 -5.8886 0.0000 C 0 0 -3.9350 -5.4504 0.0000 C 0 0 -4.0679 -4.8040 0.0000 C 0 0 -3.1517 -5.7105 0.0000 N 0 0 -2.5343 -5.1625 0.0000 C 0 0 -2.6672 -4.5160 0.0000 O 0 0 -1.7523 -5.4222 0.0000 C 0 0 2 0 0 0 -1.4979 -6.2070 0.0000 C 0 0 -0.6729 -6.2076 0.0000 C 0 0 2 0 0 0 -0.2854 -6.7418 0.0000 N 0 0 -0.4175 -5.4232 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 7 5 1 1 7 8 1 0 8 9 1 0 9 10 1 1 9 11 1 0 11 12 1 0 7 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 18 23 1 0 23 24 1 0 M END > 36448532 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -2.6666 -6.9902 0.0000 C 0 0 -2.5348 -7.6369 0.0000 C 0 0 -1.7534 -7.8986 0.0000 N 0 0 -1.4979 -8.6829 0.0000 C 0 0 -1.8854 -9.2172 0.0000 O 0 0 -0.6729 -8.6823 0.0000 N 0 0 -0.2846 -9.2160 0.0000 C 0 0 -0.4186 -7.8975 0.0000 N 0 0 -1.0864 -7.4251 0.0000 C 0 0 -1.0858 -6.5998 0.0000 C 0 0 -1.7999 -6.1867 0.0000 C 0 0 -1.7992 -5.3617 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 3 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 1 0 M END > 36451286 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 7.0561 -5.4303 0.0000 N 0 0 7.0614 -6.0899 0.0000 C 0 0 7.6353 -6.4150 0.0000 O 0 0 6.3513 -6.5072 0.0000 C 0 0 6.2708 -7.3292 0.0000 C 0 0 5.4798 -7.5024 0.0000 N 0 0 5.0567 -6.7988 0.0000 C 0 0 4.2441 -6.6467 0.0000 C 0 0 3.9786 -5.8547 0.0000 N 0 0 4.5200 -5.2364 0.0000 C 0 0 5.3401 -5.3952 0.0000 C 0 0 5.5981 -6.1806 0.0000 N 0 0 3.1708 -5.6872 0.0000 C 0 0 2.7320 -6.1797 0.0000 O 0 0 2.9114 -4.9040 0.0000 C 0 0 2.1036 -4.7365 0.0000 C 0 0 1.8444 -3.9533 0.0000 N 0 0 2.3296 -3.2939 0.0000 N 0 0 1.8492 -2.6420 0.0000 N 0 0 1.0672 -2.8916 0.0000 C 0 0 0.3562 -2.4700 0.0000 C 0 0 -0.3659 -2.8902 0.0000 C 0 0 -0.3667 -3.7120 0.0000 C 0 0 0.3545 -4.1337 0.0000 C 0 0 1.0664 -3.7134 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 4 12 1 0 7 12 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 36451886 > 1 $$$$ SciTegic03261213302D 24 26 0 0 1 0 999 V2000 4.2350 -9.3281 0.0000 C 0 0 3.9045 -8.7568 0.0000 C 0 0 4.3160 -8.0412 0.0000 N 0 0 3.9026 -7.3268 0.0000 C 0 0 3.2426 -7.3277 0.0000 O 0 0 4.3134 -6.6125 0.0000 C 0 0 2 0 0 0 5.1332 -6.5203 0.0000 C 0 0 5.2989 -5.7121 0.0000 C 0 0 2 0 0 0 5.8998 -5.4393 0.0000 N 0 0 4.5814 -5.3048 0.0000 C 0 0 3.9841 -5.8637 0.0000 N 0 0 3.1758 -5.6963 0.0000 C 0 0 2.7370 -6.1892 0.0000 O 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 6 4 1 1 6 7 1 0 7 8 1 0 8 9 1 1 8 10 1 0 10 11 1 0 6 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 36454132 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 6.9308 -5.1473 0.0000 C 0 0 7.0073 -5.8028 0.0000 C 0 0 7.7242 -6.2113 0.0000 C 0 0 7.5573 -7.0191 0.0000 C 0 0 6.7372 -7.1100 0.0000 S 0 0 6.4092 -6.3608 0.0000 C 0 0 5.6006 -6.1951 0.0000 C 0 0 2 0 0 0 5.0530 -6.8122 0.0000 C 0 0 4.2449 -6.6465 0.0000 C 0 0 3.9841 -5.8637 0.0000 N 0 0 4.5318 -5.2465 0.0000 C 0 0 5.3399 -5.4122 0.0000 C 0 0 1 0 0 0 5.7780 -4.9186 0.0000 O 0 0 3.1758 -5.6963 0.0000 C 0 0 2.7370 -6.1892 0.0000 O 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 2 6 2 0 7 6 1 6 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 12 1 0 12 13 1 1 10 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 36455746 > 1 $$$$ SciTegic03261213302D 18 19 0 0 1 0 999 V2000 -2.3805 -0.0941 0.0000 C 0 0 -1.8076 -0.4213 0.0000 C 0 0 -1.8034 -1.2463 0.0000 C 0 0 -2.3731 -1.5789 0.0000 C 0 0 -1.0871 -1.6556 0.0000 N 0 0 -0.3738 -1.2411 0.0000 C 0 0 0.1986 -1.5690 0.0000 C 0 0 -1.0829 -2.4806 0.0000 C 0 0 -1.6526 -2.8131 0.0000 O 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 13 17 1 0 17 18 2 0 10 18 1 0 M END > 36456640 > 1 $$$$ SciTegic03261213302D 27 30 0 0 1 0 999 V2000 3.7366 -1.1680 0.0000 C 0 0 4.3971 -1.1708 0.0000 C 0 0 4.7296 -0.6001 0.0000 C 0 0 4.8076 -1.8877 0.0000 C 0 0 4.3904 -2.6006 0.0000 N 0 0 3.5643 -2.5962 0.0000 C 0 0 3.2373 -2.0224 0.0000 O 0 0 3.1470 -3.3091 0.0000 C 0 0 2.3209 -3.3047 0.0000 N 0 0 1.8522 -3.9591 0.0000 N 0 0 1.0689 -3.7101 0.0000 C 0 0 0.3574 -4.1332 0.0000 C 0 0 -0.3662 -3.7134 0.0000 C 0 0 -0.3680 -2.8905 0.0000 C 0 0 0.3535 -2.4674 0.0000 C 0 0 1.0670 -2.8872 0.0000 C 0 0 1.8491 -2.6345 0.0000 N 0 0 5.6324 -1.8921 0.0000 C 0 0 6.1012 -2.5432 0.0000 N 0 0 6.8858 -2.3278 0.0000 N 0 0 6.9041 -1.4969 0.0000 C 0 0 7.5744 -1.0489 0.0000 C 0 0 7.6893 -0.1060 0.0000 C 0 0 7.0644 0.3476 0.0000 N 0 0 6.2685 0.2446 0.0000 C 0 0 5.8279 -0.4528 0.0000 C 0 0 6.1231 -1.2408 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 11 16 1 0 16 17 2 0 9 17 1 0 4 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 18 27 1 0 21 27 1 0 M END > 36457072 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 -4.5339 1.1316 0.0000 C 0 0 -3.9602 0.8053 0.0000 C 0 0 -3.2484 1.2225 0.0000 N 0 0 -2.5313 0.8147 0.0000 C 0 0 -1.9619 1.1483 0.0000 O 0 0 -2.5257 -0.0103 0.0000 N 0 0 -1.8090 -0.4198 0.0000 C 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.6539 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -3.2376 -0.4275 0.0000 C 0 0 -3.9547 -0.0196 0.0000 C 0 0 -3.2333 -1.0874 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 15 19 1 0 19 20 2 0 12 20 1 0 6 21 1 0 21 22 2 0 2 22 1 0 21 23 1 0 M END > 36459448 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 7.7127 -7.2647 0.0000 C 0 0 7.0807 -7.4547 0.0000 C 0 0 6.8914 -8.2576 0.0000 C 0 0 6.1013 -8.4951 0.0000 C 0 0 5.5007 -7.9297 0.0000 C 0 0 5.6898 -7.1295 0.0000 C 0 0 6.4800 -6.8892 0.0000 N 0 0 5.1331 -6.5202 0.0000 C 0 0 4.3133 -6.6124 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5813 -5.3048 0.0000 N 0 0 5.2988 -5.7120 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 10 23 1 0 23 24 2 0 8 24 1 0 M END > 36460744 > 1 $$$$ SciTegic03261213302D 22 24 0 0 1 0 999 V2000 4.9768 0.0835 0.0000 C 0 0 5.1787 -0.5450 0.0000 N 0 0 4.6247 -1.1570 0.0000 C 0 0 3.9795 -1.0179 0.0000 O 0 0 4.8768 -1.9415 0.0000 C 0 0 2 0 0 0 5.6591 -2.2035 0.0000 C 0 0 5.6517 -3.0285 0.0000 C 0 0 1 0 0 0 6.1823 -3.4213 0.0000 N 0 0 4.8649 -3.2764 0.0000 C 0 0 4.3979 -2.6048 0.0000 N 0 0 3.5725 -2.5992 0.0000 C 0 0 3.2465 -2.0251 0.0000 O 0 0 3.1543 -3.3109 0.0000 C 0 0 2.3301 -3.3054 0.0000 N 0 0 1.8504 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3566 -4.1326 0.0000 C 0 0 -0.3665 -3.7132 0.0000 C 0 0 -0.3685 -2.8909 0.0000 C 0 0 0.3525 -2.4679 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6347 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 3 1 6 5 6 1 0 6 7 1 0 7 8 1 1 7 9 1 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 16 21 1 0 21 22 2 0 14 22 1 0 M END > 36462110 > 1 $$$$ SciTegic03261213302D 27 30 0 0 1 0 999 V2000 -0.8232 -7.7522 0.0000 C 0 0 -0.1973 -7.9613 0.0000 C 0 0 0.4200 -7.4155 0.0000 N 0 0 1.2271 -7.5863 0.0000 C 0 0 1.4960 -8.1891 0.0000 O 0 0 1.6390 -6.8716 0.0000 N 0 0 2.2953 -6.8021 0.0000 C 0 0 1.0865 -6.2590 0.0000 N 0 0 0.3435 -6.6011 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0858 -6.5998 0.0000 C 0 0 -1.7999 -6.1867 0.0000 C 0 0 -1.7992 -5.3617 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 3 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 14 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 21 26 1 0 26 27 1 0 M END > 36465198 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -1.0017 3.5674 0.0000 O 0 0 -1.6581 3.4986 0.0000 C 0 0 -2.0457 4.0327 0.0000 O 0 0 -1.9939 2.7445 0.0000 C 0 0 -1.5100 2.0775 0.0000 C 0 0 -1.7637 1.2926 0.0000 C 0 0 -1.0957 0.8206 0.0000 C 0 0 -0.4289 1.2945 0.0000 N 0 0 -0.6850 2.0787 0.0000 N 0 0 -1.0931 -0.0047 0.0000 C 0 0 -1.8063 -0.4194 0.0000 C 0 0 -1.8038 -1.2444 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -0.3749 -1.2400 0.0000 C 0 0 -0.3774 -0.4150 0.0000 C 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.6539 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 5 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 21 25 1 0 25 26 2 0 18 26 1 0 M END > 36466986 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -4.3802 3.0095 0.0000 C 0 0 -3.7345 2.8748 0.0000 C 0 0 -3.4761 2.0913 0.0000 N 0 0 -4.0243 1.4748 0.0000 C 0 0 -3.8170 0.8486 0.0000 C 0 0 -2.6685 1.9229 0.0000 C 0 0 -2.4100 1.1394 0.0000 C 0 0 -1.6046 0.9759 0.0000 C 0 0 -1.3356 0.1850 0.0000 N 0 0 -1.8897 -0.4285 0.0000 C 0 0 -1.7996 -1.2446 0.0000 C 0 0 -2.5534 -1.5824 0.0000 C 0 0 -3.0961 -0.9814 0.0000 N 0 0 -2.6950 -0.2650 0.0000 N 0 0 -2.9660 0.5160 0.0000 C 0 0 -1.0851 -1.6542 0.0000 C 0 0 -0.5150 -1.3223 0.0000 O 0 0 -1.0820 -2.4792 0.0000 N 0 0 -0.3663 -2.8895 0.0000 C 0 0 -0.3668 -3.7120 0.0000 C 0 0 0.3547 -4.1329 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8482 -2.6399 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3549 -2.4693 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 10 14 1 0 14 15 1 0 7 15 2 0 11 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 22 26 1 0 26 27 2 0 19 27 1 0 M END > 36564466 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 -4.2583 -6.6312 0.0000 C 0 0 -3.6129 -6.4848 0.0000 N 0 0 -3.3573 -5.6864 0.0000 C 0 0 -2.5535 -5.5028 0.0000 C 0 0 -2.0101 -6.1187 0.0000 C 0 0 -2.2311 -6.9142 0.0000 C 0 0 -3.0349 -7.0978 0.0000 C 0 0 -1.8355 -5.3187 0.0000 C 0 0 -1.0877 -4.9565 0.0000 N 0 0 -0.3414 -5.3146 0.0000 C 0 0 -0.1578 -6.1183 0.0000 C 0 0 -0.6746 -6.7649 0.0000 C 0 0 -1.5066 -6.7587 0.0000 N 0 0 -1.7978 -7.3529 0.0000 C 0 0 -1.0864 -4.1278 0.0000 C 0 0 -1.6592 -3.7963 0.0000 O 0 0 -0.3693 -3.7147 0.0000 C 0 0 -0.3717 -2.8897 0.0000 C 0 0 0.3511 -2.4657 0.0000 C 0 0 1.0659 -2.8863 0.0000 C 0 0 1.0679 -3.7106 0.0000 C 0 0 0.3551 -4.1346 0.0000 C 0 0 1.8527 -3.9601 0.0000 N 0 0 2.3337 -3.3055 0.0000 N 0 0 1.8495 -2.6330 0.0000 N 0 0 2.0559 -2.0043 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 5 13 1 0 13 14 1 0 9 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 M END > 36564874 > 1 $$$$ SciTegic03261213302D 23 26 0 0 0 0 999 V2000 0.4288 -8.3470 0.0000 C 0 0 -0.2308 -8.3514 0.0000 C 0 0 -0.6485 -7.6399 0.0000 C 0 0 -1.4702 -7.6497 0.0000 N 0 0 -1.8997 -6.9331 0.0000 C 0 0 -1.4873 -6.2167 0.0000 C 0 0 -1.7472 -5.4379 0.0000 C 0 0 -1.0815 -4.9490 0.0000 N 0 0 -0.4243 -5.4222 0.0000 C 0 0 -0.6655 -6.2069 0.0000 C 0 0 -0.2362 -6.9133 0.0000 N 0 0 -1.0803 -4.1253 0.0000 C 0 0 -1.6511 -3.7948 0.0000 O 0 0 -0.3654 -3.7134 0.0000 C 0 0 -0.3677 -2.8909 0.0000 C 0 0 0.3529 -2.4683 0.0000 C 0 0 1.0654 -2.8875 0.0000 C 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3568 -4.1320 0.0000 C 0 0 1.8496 -3.9580 0.0000 N 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8466 -2.6351 0.0000 N 0 0 2.0522 -2.0083 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 6 10 1 0 10 11 2 0 3 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 17 22 1 0 22 23 1 0 M END > 36565000 > 1 $$$$ SciTegic03261213302D 23 26 0 0 0 0 999 V2000 -0.5108 -5.2810 0.0000 C 0 0 -1.0817 -4.9505 0.0000 N 0 0 -1.7954 -5.3618 0.0000 C 0 0 -1.8794 -6.1674 0.0000 C 0 0 -2.6803 -6.3480 0.0000 C 0 0 -3.0801 -7.0718 0.0000 C 0 0 -3.9155 -7.0752 0.0000 C 0 0 -4.3325 -6.3669 0.0000 C 0 0 -3.9241 -5.6381 0.0000 C 0 0 -3.0972 -5.6397 0.0000 C 0 0 -2.5507 -5.0272 0.0000 C 0 0 -1.0804 -4.1253 0.0000 C 0 0 -1.6514 -3.7949 0.0000 O 0 0 -0.3656 -3.7134 0.0000 C 0 0 -0.3679 -2.8908 0.0000 C 0 0 0.3528 -2.4682 0.0000 C 0 0 1.0655 -2.8875 0.0000 C 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3568 -4.1321 0.0000 C 0 0 1.8498 -3.9581 0.0000 N 0 0 2.3294 -3.3055 0.0000 N 0 0 1.8466 -2.6350 0.0000 N 0 0 2.0524 -2.0083 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 10 11 1 0 3 11 1 0 2 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 17 22 1 0 22 23 1 0 M END > 36565122 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 7.6184 -3.8098 0.0000 C 0 0 7.1921 -4.3137 0.0000 C 0 0 7.4711 -5.0901 0.0000 C 0 0 6.9383 -5.7200 0.0000 C 0 0 6.1264 -5.5734 0.0000 C 0 0 5.8474 -4.7970 0.0000 N 0 0 6.3802 -4.1673 0.0000 C 0 0 5.6006 -6.1951 0.0000 C 0 0 5.7943 -6.8259 0.0000 O 0 0 5.0530 -6.8122 0.0000 C 0 0 4.2449 -6.6465 0.0000 C 0 0 3.9841 -5.8637 0.0000 N 0 0 4.5318 -5.2465 0.0000 C 0 0 5.3399 -5.4122 0.0000 C 0 0 3.1758 -5.6963 0.0000 C 0 0 2.7370 -6.1892 0.0000 O 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 8 14 1 0 12 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 27 1 0 22 27 1 0 M END > 36567516 > 1 $$$$ SciTegic03261213302D 24 26 0 0 1 0 999 V2000 4.4897 -1.3192 0.0000 C 0 0 4.8156 -1.8931 0.0000 C 0 0 5.6410 -1.8988 0.0000 C 0 0 6.0590 -1.1871 0.0000 C 0 0 5.6504 -0.4704 0.0000 N 0 0 6.0669 0.2419 0.0000 C 0 0 6.8918 0.2374 0.0000 C 0 0 7.3004 -0.4793 0.0000 C 0 0 6.8840 -1.1915 0.0000 C 0 0 7.2108 -1.7648 0.0000 C 0 0 4.3975 -2.6049 0.0000 N 0 0 4.7234 -3.1788 0.0000 C 0 0 3.5721 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 2 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 18 23 1 0 23 24 2 0 16 24 1 0 M END > 36568658 > 1 $$$$ SciTegic03261213302D 25 28 0 0 1 0 999 V2000 -4.2412 -7.6481 0.0000 C 0 0 -3.9150 -7.0748 0.0000 N 0 0 -4.3319 -6.3666 0.0000 C 0 0 -3.9236 -5.6378 0.0000 C 0 0 -4.2565 -5.0682 0.0000 O 0 0 -3.0969 -5.6395 0.0000 N 0 0 -2.5503 -5.0270 0.0000 C 0 0 -1.7951 -5.3616 0.0000 C 0 0 1 0 0 0 -1.8791 -6.1671 0.0000 C 0 0 -2.6800 -6.3477 0.0000 C 0 0 1 0 0 0 -3.0796 -7.0714 0.0000 C 0 0 -2.7432 -7.6389 0.0000 O 0 0 -1.0815 -4.9503 0.0000 N 0 0 -1.0802 -4.1253 0.0000 C 0 0 -1.6511 -3.7947 0.0000 O 0 0 -0.3654 -3.7135 0.0000 C 0 0 -0.3677 -2.8909 0.0000 C 0 0 0.3529 -2.4682 0.0000 C 0 0 1.0655 -2.8875 0.0000 C 0 0 1.0674 -3.7093 0.0000 C 0 0 0.3569 -4.1320 0.0000 C 0 0 1.8497 -3.9580 0.0000 N 0 0 2.3292 -3.3055 0.0000 N 0 0 1.8465 -2.6352 0.0000 N 0 0 2.0522 -2.0084 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 6 10 1 0 10 11 1 0 2 11 1 0 11 12 2 0 8 13 1 6 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 1 0 M END > 36572090 > 1 $$$$ SciTegic03261213302D 25 28 0 0 1 0 999 V2000 2.7369 -6.1891 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2447 -6.6463 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 5.8864 -4.7937 0.0000 C 0 0 5.6245 -4.0108 0.0000 N 0 0 6.1060 -3.3497 0.0000 C 0 0 5.6140 -2.6875 0.0000 C 0 0 4.8321 -2.9508 0.0000 N 0 0 4.8410 -3.7758 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 20 24 1 0 18 25 1 0 14 25 1 0 M END > 36572872 > 1 $$$$ SciTegic03261213302D 22 24 0 0 1 0 999 V2000 -2.3710 -5.0294 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -0.5138 -5.2812 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -2.5176 -6.5983 0.0000 C 0 0 -2.5182 -7.4233 0.0000 C 0 0 -1.8041 -7.8364 0.0000 N 0 0 -1.0893 -7.4245 0.0000 C 0 0 -1.0886 -6.5995 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 10 15 1 0 15 16 1 0 2 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 M END > 36574069 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5157 -2.4962 0.0000 C 0 0 -3.2260 -2.9158 0.0000 C 0 0 -3.2178 -3.7407 0.0000 C 0 0 -3.9171 -3.3233 0.0000 C 0 0 -4.4856 -3.6585 0.0000 O 0 0 -3.1897 -4.5544 0.0000 C 0 0 -2.4709 -4.9604 0.0000 C 0 0 -2.4626 -5.7857 0.0000 C 0 0 -1.7437 -6.1915 0.0000 C 0 0 -1.7341 -7.0165 0.0000 C 0 0 -1.0150 -7.4207 0.0000 C 0 0 -0.3053 -6.9999 0.0000 C 0 0 -0.3149 -6.1751 0.0000 C 0 0 -1.0340 -5.7709 0.0000 C 0 0 -2.4993 -4.1461 0.0000 C 0 0 -1.7890 -3.7265 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 16 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 22 27 1 0 16 28 1 0 28 29 1 0 13 29 1 0 M END > 36574565 > 1 $$$$ SciTegic03261213302D 28 32 0 0 1 0 999 V2000 -1.6539 -2.8128 0.0000 O 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -1.8038 -1.2444 0.0000 C 0 0 -1.8063 -0.4194 0.0000 C 0 0 -1.0931 -0.0047 0.0000 C 0 0 -0.3774 -0.4150 0.0000 C 0 0 -0.3749 -1.2400 0.0000 C 0 0 0.3361 -0.0002 0.0000 C 0 0 1.0799 -0.3407 0.0000 N 0 0 1.6310 0.2732 0.0000 N 0 0 1.2175 0.9870 0.0000 C 0 0 0.4107 0.8144 0.0000 C 0 0 -0.2067 1.3621 0.0000 C 0 0 -1.0047 1.1646 0.0000 C 0 0 -1.5764 1.7593 0.0000 C 0 0 -1.3473 2.5518 0.0000 C 0 0 -0.5463 2.7495 0.0000 C 0 0 0.0254 2.1548 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 3 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 9 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 2 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 23 27 1 0 27 28 2 0 20 28 1 0 M END > 36575501 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 -3.8058 -6.5072 0.0000 C 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.2338 -6.5184 0.0000 O 0 0 -1.8003 -5.3609 0.0000 N 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 -2.5102 -4.2853 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 13 18 1 0 18 19 1 0 6 20 1 0 20 21 2 0 2 21 1 0 20 22 1 0 M END > 36579709 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 -0.5140 -5.2855 0.0000 C 0 0 -1.0862 -4.9543 0.0000 N 0 0 -1.8028 -5.3672 0.0000 C 0 0 -1.8041 -6.1941 0.0000 C 0 0 -1.0843 -6.6146 0.0000 C 0 0 -1.0838 -7.4396 0.0000 C 0 0 -0.3690 -7.8515 0.0000 C 0 0 -0.3686 -8.6765 0.0000 C 0 0 -1.0827 -9.0895 0.0000 C 0 0 -1.7975 -8.6776 0.0000 C 0 0 -1.7980 -7.8526 0.0000 C 0 0 -2.5128 -7.4407 0.0000 C 0 0 -2.5183 -6.6071 0.0000 N 0 0 -3.0921 -6.2785 0.0000 C 0 0 -1.0849 -4.1273 0.0000 C 0 0 -1.6573 -3.7960 0.0000 O 0 0 -0.3685 -3.7144 0.0000 C 0 0 -0.3708 -2.8900 0.0000 C 0 0 0.3515 -2.4663 0.0000 C 0 0 1.0658 -2.8865 0.0000 C 0 0 1.0678 -3.7103 0.0000 C 0 0 0.3555 -4.1340 0.0000 C 0 0 1.8520 -3.9596 0.0000 N 0 0 2.3327 -3.3055 0.0000 N 0 0 1.8489 -2.6335 0.0000 N 0 0 2.0550 -2.0052 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 11 12 1 0 12 13 1 0 4 13 1 0 13 14 1 0 2 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 M END > 36580407 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 7.5210 -5.3744 0.0000 C 0 0 7.2097 -4.7924 0.0000 C 0 0 7.6451 -4.0918 0.0000 C 0 0 7.2561 -3.3642 0.0000 C 0 0 6.4315 -3.3375 0.0000 C 0 0 5.9960 -4.0381 0.0000 N 0 0 6.3851 -4.7657 0.0000 C 0 0 6.0475 -2.6195 0.0000 C 0 0 6.3692 -2.0432 0.0000 O 0 0 5.6415 -1.9014 0.0000 C 0 0 4.8165 -1.8941 0.0000 C 0 0 4.3976 -2.6049 0.0000 N 0 0 4.8038 -3.3230 0.0000 C 0 0 5.6287 -3.3303 0.0000 C 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 8 14 1 0 12 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 2 0 18 26 1 0 M END > 36581351 > 1 $$$$ SciTegic03261213302D 22 25 0 0 0 0 999 V2000 3.2450 -2.0260 0.0000 O 0 0 3.5707 -2.5996 0.0000 C 0 0 3.1528 -3.3109 0.0000 C 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8498 -3.9580 0.0000 N 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3570 -4.1321 0.0000 C 0 0 -0.3657 -3.7129 0.0000 C 0 0 -0.3677 -2.8911 0.0000 C 0 0 0.3529 -2.4685 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.8466 -2.6352 0.0000 N 0 0 4.3956 -2.6053 0.0000 N 0 0 4.8135 -1.8939 0.0000 C 0 0 4.4773 -1.1474 0.0000 C 0 0 5.0838 -0.6107 0.0000 N 0 0 5.7960 -1.0189 0.0000 C 0 0 6.5797 -0.7558 0.0000 C 0 0 7.1975 -1.3182 0.0000 C 0 0 7.0259 -2.1218 0.0000 C 0 0 6.2325 -2.3828 0.0000 C 0 0 5.6244 -1.8226 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 1 0 11 12 2 0 4 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 14 22 1 0 17 22 1 0 M END > 36581835 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 4.9659 -8.8413 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.4910 -6.3235 0.0000 O 0 0 4.2438 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.0479 -7.1276 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 6 21 1 0 21 22 2 0 2 22 1 0 21 23 1 0 M END > 36582331 > 1 $$$$ SciTegic03261213302D 21 23 0 0 1 0 999 V2000 7.4214 -2.7732 0.0000 C 0 0 6.9853 -2.2778 0.0000 C 0 0 6.1758 -2.4400 0.0000 O 0 0 5.6311 -1.8215 0.0000 C 0 0 1 0 0 0 5.8070 -1.0154 0.0000 C 0 0 5.0948 -0.5990 0.0000 O 0 0 4.4786 -1.1477 0.0000 C 0 0 4.8162 -1.8930 0.0000 C 0 0 2 0 0 0 4.3981 -2.6048 0.0000 N 0 0 3.5726 -2.5991 0.0000 C 0 0 3.2466 -2.0251 0.0000 O 0 0 3.1544 -3.3109 0.0000 C 0 0 2.3302 -3.3054 0.0000 N 0 0 1.8504 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3566 -4.1326 0.0000 C 0 0 -0.3665 -3.7132 0.0000 C 0 0 -0.3685 -2.8909 0.0000 C 0 0 0.3525 -2.4679 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8472 -2.6347 0.0000 N 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 4 8 1 0 8 9 1 1 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 15 20 1 0 20 21 2 0 13 21 1 0 M END > 36582459 > 1 $$$$ SciTegic03261213302D 25 28 0 0 1 0 999 V2000 6.1025 -3.8991 0.0000 C 0 0 6.4416 -3.3330 0.0000 N 0 0 7.2896 -3.3448 0.0000 C 0 0 7.7011 -2.6474 0.0000 C 0 0 7.3093 -1.9277 0.0000 N 0 0 6.4613 -1.9159 0.0000 C 0 0 6.1361 -1.3416 0.0000 O 0 0 6.0496 -2.6244 0.0000 C 0 0 5.6467 -1.9045 0.0000 C 0 0 4.8210 -1.8930 0.0000 C 0 0 4.3870 -2.6012 0.0000 N 0 0 4.8012 -3.3102 0.0000 C 0 0 5.6269 -3.3217 0.0000 C 0 0 3.5618 -2.5968 0.0000 C 0 0 3.2352 -2.0235 0.0000 O 0 0 3.1450 -3.3091 0.0000 C 0 0 2.3197 -3.3047 0.0000 N 0 0 1.8513 -3.9585 0.0000 N 0 0 1.0687 -3.7096 0.0000 C 0 0 0.3579 -4.1325 0.0000 C 0 0 -0.3650 -3.7131 0.0000 C 0 0 -0.3668 -2.8909 0.0000 C 0 0 0.3540 -2.4682 0.0000 C 0 0 1.0668 -2.8875 0.0000 C 0 0 1.8482 -2.6351 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 11 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 2 0 17 25 1 0 M END > 36582807 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 -2.7508 -9.3991 0.0000 C 0 0 -2.3636 -8.8647 0.0000 C 0 0 -2.6997 -8.1108 0.0000 C 0 0 -2.2163 -7.4435 0.0000 C 0 0 -2.4705 -6.6587 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -1.1357 -6.6598 0.0000 O 0 0 -1.3913 -7.4442 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 14 19 1 0 19 20 1 0 6 21 1 0 21 22 1 0 4 22 2 0 M END > 36583745 > 1 $$$$ SciTegic03261213302D 29 33 0 0 0 0 999 V2000 -1.6539 -2.8128 0.0000 O 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.0881 -1.6547 0.0000 N 0 0 -1.8039 -1.2444 0.0000 C 0 0 -1.8064 -0.4194 0.0000 C 0 0 -1.0931 -0.0047 0.0000 C 0 0 -0.3774 -0.4150 0.0000 C 0 0 -0.3749 -1.2400 0.0000 C 0 0 -1.0957 0.8206 0.0000 C 0 0 -0.4289 1.2946 0.0000 N 0 0 -0.6850 2.0788 0.0000 N 0 0 -1.5100 2.0776 0.0000 C 0 0 -1.7637 1.2926 0.0000 C 0 0 -2.5456 1.0325 0.0000 C 0 0 -3.1633 1.5801 0.0000 C 0 0 -3.9465 1.3208 0.0000 C 0 0 -4.5627 1.8693 0.0000 C 0 0 -4.3957 2.6772 0.0000 C 0 0 -3.6126 2.9366 0.0000 C 0 0 -2.9964 2.3881 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 9 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 2 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 24 28 1 0 28 29 2 0 21 29 1 0 M END > 36585095 > 1 $$$$ SciTegic03261213302D 28 32 0 0 0 0 999 V2000 -3.0308 2.2266 0.0000 O 0 0 -3.1633 1.5801 0.0000 C 0 0 -2.5456 1.0325 0.0000 N 0 0 -1.7637 1.2926 0.0000 C 0 0 -1.5100 2.0776 0.0000 C 0 0 -0.6850 2.0788 0.0000 C 0 0 -0.4289 1.2946 0.0000 N 0 0 -1.0957 0.8206 0.0000 N 0 0 -1.0931 -0.0047 0.0000 C 0 0 -1.8064 -0.4194 0.0000 C 0 0 -1.8039 -1.2444 0.0000 C 0 0 -1.0881 -1.6547 0.0000 N 0 0 -0.3749 -1.2400 0.0000 C 0 0 -0.3774 -0.4150 0.0000 C 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.6539 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -3.9465 1.3195 0.0000 C 0 0 -4.7073 1.4995 0.0000 C 0 0 -4.4452 0.7173 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 4 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 14 1 0 12 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 20 24 1 0 24 25 2 0 17 25 1 0 2 26 1 0 26 27 1 0 27 28 1 0 26 28 1 0 M END > 36585683 > 1 $$$$ SciTegic03261213302D 22 24 0 0 1 0 999 V2000 6.3093 0.0374 0.0000 C 0 0 5.8665 -0.4518 0.0000 C 0 0 6.1185 -1.2361 0.0000 N 0 0 6.9006 -1.4980 0.0000 N 0 0 6.8932 -2.3227 0.0000 C 0 0 6.1066 -2.5706 0.0000 N 0 0 5.6399 -1.8991 0.0000 C 0 0 4.8146 -1.8935 0.0000 C 0 0 4.4889 -1.3197 0.0000 C 0 0 4.3966 -2.6051 0.0000 N 0 0 3.5715 -2.5994 0.0000 C 0 0 3.2457 -2.0256 0.0000 O 0 0 3.1535 -3.3109 0.0000 C 0 0 2.3297 -3.3054 0.0000 N 0 0 1.8501 -3.9582 0.0000 N 0 0 1.0675 -3.7095 0.0000 C 0 0 0.3568 -4.1323 0.0000 C 0 0 -0.3661 -3.7130 0.0000 C 0 0 -0.3681 -2.8910 0.0000 C 0 0 0.3527 -2.4683 0.0000 C 0 0 1.0655 -2.8875 0.0000 C 0 0 1.8468 -2.6350 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 3 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 16 21 1 0 21 22 2 0 14 22 1 0 M END > 36585951 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 8.3860 -3.1510 0.0000 C 0 0 7.8085 -3.4748 0.0000 C 0 0 7.8003 -4.1370 0.0000 C 0 0 8.3778 -3.8130 0.0000 C 0 0 7.0964 -3.0521 0.0000 C 0 0 7.1119 -2.2272 0.0000 N 0 0 6.3955 -1.7912 0.0000 C 0 0 5.6733 -2.2002 0.0000 C 0 0 4.8935 -1.9340 0.0000 C 0 0 4.3980 -2.5988 0.0000 N 0 0 4.8685 -3.2618 0.0000 C 0 0 5.6578 -3.0251 0.0000 C 0 0 6.3642 -3.4609 0.0000 N 0 0 3.5711 -2.5944 0.0000 C 0 0 3.2433 -2.0190 0.0000 O 0 0 3.1528 -3.3092 0.0000 C 0 0 2.3246 -3.3047 0.0000 N 0 0 1.8547 -3.9608 0.0000 N 0 0 1.0693 -3.7111 0.0000 C 0 0 0.3559 -4.1354 0.0000 C 0 0 -0.3694 -3.7145 0.0000 C 0 0 -0.3713 -2.8895 0.0000 C 0 0 0.3521 -2.4652 0.0000 C 0 0 1.0674 -2.8861 0.0000 C 0 0 1.8515 -2.6328 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 8 12 1 0 12 13 2 0 5 13 1 0 10 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 24 25 2 0 17 25 1 0 M END > 36588623 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 -0.3736 -6.0244 0.0000 C 0 0 -0.3709 -5.3648 0.0000 C 0 0 -1.0834 -4.9489 0.0000 N 0 0 -1.7988 -5.3598 0.0000 C 0 0 -1.8012 -6.1848 0.0000 C 0 0 -2.5167 -6.5957 0.0000 N 0 0 -2.5960 -7.4094 0.0000 C 0 0 -3.4032 -7.5773 0.0000 C 0 0 -3.8124 -6.8615 0.0000 C 0 0 -3.2580 -6.2511 0.0000 N 0 0 -1.0811 -4.1239 0.0000 C 0 0 -1.6515 -3.7926 0.0000 O 0 0 -0.3657 -3.7129 0.0000 C 0 0 -0.3677 -2.8911 0.0000 C 0 0 0.3529 -2.4685 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3570 -4.1321 0.0000 C 0 0 1.8498 -3.9581 0.0000 N 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8466 -2.6351 0.0000 N 0 0 2.0522 -2.0084 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 6 10 1 0 3 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 16 21 1 0 21 22 1 0 M END > 36589197 > 1 $$$$ SciTegic03261213302D 21 23 0 0 1 0 999 V2000 4.4914 -1.3198 0.0000 C 0 0 4.8163 -1.8941 0.0000 C 0 0 4.3974 -2.6049 0.0000 N 0 0 4.8035 -3.3230 0.0000 C 0 0 5.6285 -3.3303 0.0000 C 0 0 6.0473 -2.6195 0.0000 N 0 0 6.7072 -2.6254 0.0000 C 0 0 5.6412 -1.9015 0.0000 C 0 0 5.9762 -1.3329 0.0000 O 0 0 3.5720 -2.5993 0.0000 C 0 0 3.2461 -2.0253 0.0000 O 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9583 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3683 -2.8910 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 2 8 1 0 8 9 2 0 3 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 15 20 1 0 20 21 2 0 13 21 1 0 M END > 36590317 > 1 $$$$ SciTegic03261213302D 23 26 0 0 1 0 999 V2000 3.2462 -2.0253 0.0000 O 0 0 3.5721 -2.5992 0.0000 C 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 4.3975 -2.6049 0.0000 N 0 0 4.8164 -1.8941 0.0000 C 0 0 5.6413 -1.9015 0.0000 C 0 0 6.0475 -2.6195 0.0000 C 0 0 5.6286 -3.3303 0.0000 C 0 0 4.8037 -3.3230 0.0000 C 0 0 6.0350 -4.0487 0.0000 C 0 0 6.8486 -4.1330 0.0000 C 0 0 7.0116 -4.9418 0.0000 C 0 0 6.2929 -5.3468 0.0000 N 0 0 5.6857 -4.7884 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 1 0 11 12 2 0 4 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 1 0 M END > 36591073 > 1 $$$$ SciTegic03261213302D 23 26 0 0 0 0 999 V2000 2.7359 -6.1876 0.0000 O 0 0 3.1746 -5.6949 0.0000 C 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.9824 -5.8622 0.0000 N 0 0 4.2420 -6.6454 0.0000 C 0 0 3.7569 -7.3050 0.0000 C 0 0 4.2375 -7.9568 0.0000 N 0 0 5.0194 -7.7068 0.0000 C 0 0 5.7306 -8.1282 0.0000 C 0 0 6.4525 -7.7079 0.0000 C 0 0 6.4531 -6.8861 0.0000 C 0 0 5.7319 -6.4646 0.0000 C 0 0 5.0200 -6.8850 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 15 23 1 0 18 23 1 0 M END > 36592589 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 5.8954 -3.1950 0.0000 C 0 0 6.1088 -2.5703 0.0000 C 0 0 6.8956 -2.3223 0.0000 O 0 0 6.9030 -1.4972 0.0000 N 0 0 6.1206 -1.2354 0.0000 C 0 0 5.9184 -0.6069 0.0000 C 0 0 5.6417 -1.8986 0.0000 C 0 0 4.8162 -1.8929 0.0000 C 0 0 4.3980 -2.6048 0.0000 N 0 0 3.5726 -2.5992 0.0000 C 0 0 3.2466 -2.0251 0.0000 O 0 0 3.1544 -3.3109 0.0000 C 0 0 2.3302 -3.3054 0.0000 N 0 0 1.8505 -3.9584 0.0000 N 0 0 1.0676 -3.7096 0.0000 C 0 0 0.3566 -4.1326 0.0000 C 0 0 -0.3665 -3.7132 0.0000 C 0 0 -0.3686 -2.8909 0.0000 C 0 0 0.3525 -2.4679 0.0000 C 0 0 1.0656 -2.8874 0.0000 C 0 0 1.8472 -2.6347 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 2 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 15 20 1 0 20 21 2 0 13 21 1 0 M END > 36593075 > 1 $$$$ SciTegic03261213302D 22 24 0 0 1 0 999 V2000 -2.3705 -5.0291 0.0000 C 0 0 -1.7999 -5.3606 0.0000 C 0 0 -1.8022 -6.1859 0.0000 C 0 0 -2.5180 -6.5970 0.0000 C 0 0 -2.5972 -7.4110 0.0000 C 0 0 -3.4050 -7.5790 0.0000 C 0 0 -3.6759 -8.1807 0.0000 C 0 0 -3.8142 -6.8628 0.0000 N 0 0 -3.2596 -6.2522 0.0000 N 0 0 -1.0842 -4.9496 0.0000 N 0 0 -1.0819 -4.1242 0.0000 C 0 0 -1.6524 -3.7929 0.0000 O 0 0 -0.3662 -3.7131 0.0000 C 0 0 -0.3682 -2.8910 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1324 0.0000 C 0 0 1.8502 -3.9583 0.0000 N 0 0 2.3298 -3.3054 0.0000 N 0 0 1.8469 -2.6348 0.0000 N 0 0 2.0526 -2.0079 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 4 9 1 0 2 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 16 21 1 0 21 22 1 0 M END > 36593267 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 8.2669 -4.6857 0.0000 C 0 0 7.6424 -4.8980 0.0000 C 0 0 7.1463 -4.4632 0.0000 C 0 0 7.4814 -5.7072 0.0000 C 0 0 6.7003 -5.9729 0.0000 C 0 0 6.5442 -6.7797 0.0000 N 0 0 5.7558 -7.0559 0.0000 C 0 0 5.1372 -6.5076 0.0000 C 0 0 4.3221 -6.6052 0.0000 C 0 0 3.9773 -5.8545 0.0000 N 0 0 4.5733 -5.3062 0.0000 C 0 0 5.2933 -5.7007 0.0000 C 0 0 6.0718 -5.4226 0.0000 N 0 0 3.1708 -5.6873 0.0000 C 0 0 2.7320 -6.1799 0.0000 O 0 0 2.9115 -4.9041 0.0000 C 0 0 2.1037 -4.7366 0.0000 C 0 0 1.8444 -3.9533 0.0000 N 0 0 2.3296 -3.2938 0.0000 N 0 0 1.8493 -2.6420 0.0000 N 0 0 1.0673 -2.8917 0.0000 C 0 0 0.3562 -2.4700 0.0000 C 0 0 -0.3659 -2.8902 0.0000 C 0 0 -0.3668 -3.7120 0.0000 C 0 0 0.3544 -4.1336 0.0000 C 0 0 1.0664 -3.7135 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 8 12 1 0 12 13 2 0 5 13 1 0 10 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 36593579 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8232 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2270 -2.9134 0.0000 C 0 0 -3.9736 -2.5793 0.0000 O 0 0 -4.5195 -3.1979 0.0000 N 0 0 -4.0998 -3.9082 0.0000 C 0 0 -3.2947 -3.7286 0.0000 N 0 0 -4.4280 -4.6655 0.0000 C 0 0 -5.2355 -4.8204 0.0000 C 0 0 -5.5056 -5.6000 0.0000 C 0 0 -4.9656 -6.2236 0.0000 C 0 0 -4.1554 -6.0678 0.0000 C 0 0 -3.8854 -5.2882 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 15 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 20 25 1 0 M END > 36593771 > 1 $$$$ SciTegic03261213302D 21 22 0 0 1 0 999 V2000 5.7305 -0.6146 0.0000 C 0 0 6.0563 -1.1882 0.0000 N 0 0 5.6385 -1.8995 0.0000 C 0 0 4.8135 -1.8939 0.0000 C 0 0 4.3956 -2.6053 0.0000 N 0 0 3.5707 -2.5996 0.0000 C 0 0 3.2450 -2.0260 0.0000 O 0 0 3.1528 -3.3109 0.0000 C 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8498 -3.9580 0.0000 N 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3570 -4.1321 0.0000 C 0 0 -0.3657 -3.7129 0.0000 C 0 0 -0.3677 -2.8911 0.0000 C 0 0 0.3529 -2.4685 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.8466 -2.6352 0.0000 N 0 0 6.8812 -1.1938 0.0000 S 0 0 7.2152 -0.6251 0.0000 O 0 0 7.2069 -1.7674 0.0000 O 0 0 7.5408 -1.1986 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 11 16 1 0 16 17 2 0 9 17 1 0 2 18 1 0 18 19 2 0 18 20 2 0 18 21 1 0 M END > 36594972 > 1 $$$$ SciTegic03261213302D 22 25 0 0 0 0 999 V2000 2.0550 -4.5891 0.0000 C 0 0 1.8481 -3.9627 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6399 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 -1.0845 -2.4836 0.0000 C 0 0 -1.0900 -1.8240 0.0000 O 0 0 -1.7957 -2.9017 0.0000 N 0 0 -2.5137 -2.4953 0.0000 C 0 0 -2.5968 -1.6809 0.0000 C 0 0 -3.3905 -1.5203 0.0000 N 0 0 -3.8023 -2.2304 0.0000 C 0 0 -4.6124 -2.3954 0.0000 C 0 0 -4.8654 -3.1915 0.0000 C 0 0 -4.3143 -3.8011 0.0000 C 0 0 -3.4968 -3.6294 0.0000 C 0 0 -3.2512 -2.8400 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 14 22 1 0 17 22 1 0 M END > 36595522 > 1 $$$$ SciTegic03261213302D 24 27 0 0 1 0 999 V2000 2.7369 -6.1891 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.5814 -5.3048 0.0000 C 0 0 5.2988 -5.7120 0.0000 C 0 0 5.1331 -6.5202 0.0000 C 0 0 4.3134 -6.6124 0.0000 C 0 0 3.9016 -7.3278 0.0000 C 0 0 3.0821 -7.3937 0.0000 C 0 0 2.7286 -8.1391 0.0000 C 0 0 3.1975 -8.8179 0.0000 C 0 0 4.0198 -8.7513 0.0000 C 0 0 4.3732 -8.0059 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 5 13 1 0 8 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 14 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 36595618 > 1 $$$$ SciTegic03261213302D 21 23 0 0 1 0 999 V2000 -0.9456 -7.9744 0.0000 C 0 0 -1.4366 -7.5334 0.0000 C 0 0 -1.2665 -6.7256 0.0000 O 0 0 -1.8797 -6.1750 0.0000 C 0 0 1 0 0 0 -2.6874 -6.3431 0.0000 C 0 0 -3.0968 -5.6268 0.0000 O 0 0 -2.5422 -5.0161 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 2 0 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 4 8 1 0 8 9 1 6 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 15 20 1 0 20 21 1 0 M END > 36595822 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 4.4211 -5.3696 0.0000 C 0 0 3.9824 -5.8623 0.0000 N 0 0 4.2420 -6.6454 0.0000 C 0 0 5.0498 -6.8128 0.0000 C 0 0 5.3789 -7.5611 0.0000 N 0 0 6.1983 -7.4689 0.0000 O 0 0 6.3638 -6.6612 0.0000 C 0 0 6.9645 -6.3885 0.0000 C 0 0 5.6468 -6.2541 0.0000 N 0 0 3.1746 -5.6950 0.0000 C 0 0 2.7360 -6.1876 0.0000 O 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 4 9 1 0 2 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 36597012 > 1 $$$$ SciTegic03261213302D 24 27 0 0 1 0 999 V2000 5.2721 -5.0353 0.0000 C 0 0 5.6169 -4.4700 0.0000 N 0 0 6.4705 -4.4886 0.0000 C 0 0 6.8832 -3.7863 0.0000 C 0 0 6.4679 -3.0478 0.0000 C 0 0 5.6514 -3.0284 0.0000 C 0 0 5.6649 -2.2034 0.0000 C 0 0 4.8859 -1.9321 0.0000 C 0 0 4.3981 -2.5988 0.0000 N 0 0 4.8633 -3.2650 0.0000 C 0 0 3.5711 -2.5944 0.0000 C 0 0 3.2433 -2.0191 0.0000 O 0 0 3.1528 -3.3092 0.0000 C 0 0 2.3246 -3.3048 0.0000 N 0 0 1.8547 -3.9608 0.0000 N 0 0 1.0694 -3.7111 0.0000 C 0 0 0.3560 -4.1354 0.0000 C 0 0 -0.3694 -3.7144 0.0000 C 0 0 -0.3713 -2.8895 0.0000 C 0 0 0.3520 -2.4652 0.0000 C 0 0 1.0674 -2.8862 0.0000 C 0 0 1.8516 -2.6328 0.0000 N 0 0 5.2217 -3.7424 0.0000 C 0 0 4.5597 -3.7278 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 6 10 1 0 9 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 16 21 1 0 21 22 2 0 14 22 1 0 6 23 1 0 2 23 1 0 23 24 2 0 M END > 36597082 > 1 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 -4.5147 -6.2573 0.0000 C 0 0 -3.9449 -6.5896 0.0000 C 0 0 -3.9484 -7.4141 0.0000 C 0 0 -3.2360 -7.8294 0.0000 C 0 0 -3.2390 -8.4891 0.0000 O 0 0 -2.5202 -7.4203 0.0000 N 0 0 -2.5167 -6.5957 0.0000 C 0 0 -3.2290 -6.1804 0.0000 N 0 0 -1.8012 -6.1848 0.0000 C 0 0 -1.7988 -5.3598 0.0000 C 0 0 -1.0834 -4.9489 0.0000 N 0 0 -1.0811 -4.1239 0.0000 C 0 0 -1.6515 -3.7926 0.0000 O 0 0 -0.3657 -3.7129 0.0000 C 0 0 -0.3677 -2.8911 0.0000 C 0 0 0.3529 -2.4685 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3570 -4.1321 0.0000 C 0 0 1.8498 -3.9581 0.0000 N 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8466 -2.6351 0.0000 N 0 0 2.0522 -2.0084 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 2 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 17 22 1 0 22 23 1 0 M END > 36597186 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 1.6306 -6.9869 0.0000 C 0 0 1.0599 -7.3184 0.0000 C 0 0 1.0622 -8.1434 0.0000 C 0 0 0.3489 -8.5580 0.0000 C 0 0 -0.3667 -8.1475 0.0000 C 0 0 -0.3691 -7.3224 0.0000 C 0 0 -1.0842 -6.9102 0.0000 O 0 0 -1.0853 -6.0881 0.0000 C 0 0 -1.6683 -5.5043 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -0.5016 -5.5052 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 0.3443 -6.9080 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 8 11 1 0 10 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 17 22 1 0 22 23 1 0 6 24 2 0 2 24 1 0 M END > 36597592 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -2.6094 -4.1813 0.0000 C 0 0 -3.1877 -4.4993 0.0000 O 0 0 -3.2055 -5.3245 0.0000 C 0 0 -3.9278 -5.7231 0.0000 C 0 0 -3.9439 -6.5480 0.0000 C 0 0 -3.2374 -6.9742 0.0000 C 0 0 -2.5157 -6.5758 0.0000 C 0 0 -1.8011 -6.9889 0.0000 C 0 0 -1.0859 -6.5998 0.0000 C 0 0 -0.3710 -6.9903 0.0000 C 0 0 -0.3711 -7.6502 0.0000 O 0 0 -1.8000 -6.1868 0.0000 C 0 0 -1.7993 -5.3618 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -2.4992 -5.7508 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 9 16 1 0 14 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 22 27 1 0 27 28 1 0 7 29 2 0 3 29 1 0 M END > 36598280 > 1 $$$$ SciTegic03261213302D 23 25 0 0 1 0 999 V2000 2.0554 -4.5895 0.0000 C 0 0 1.8483 -3.9629 0.0000 N 0 0 2.3296 -3.2914 0.0000 N 0 0 1.8486 -2.6397 0.0000 N 0 0 1.0666 -2.8902 0.0000 C 0 0 0.3549 -2.4690 0.0000 C 0 0 -0.3670 -2.8898 0.0000 C 0 0 -0.3672 -3.7118 0.0000 C 0 0 0.3545 -4.1330 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 -1.0851 -2.4834 0.0000 C 0 0 -1.0905 -1.8235 0.0000 O 0 0 -1.7965 -2.9016 0.0000 N 0 0 -2.5146 -2.4951 0.0000 C 0 0 -3.2260 -2.9135 0.0000 C 0 0 -3.9442 -2.5070 0.0000 N 0 0 -3.9496 -1.6822 0.0000 C 0 0 -4.6666 -1.2746 0.0000 C 0 0 -5.3781 -1.6917 0.0000 C 0 0 -5.3727 -2.5164 0.0000 C 0 0 -4.6558 -2.9241 0.0000 C 0 0 -4.6521 -3.7493 0.0000 C 0 0 -5.2217 -4.0821 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 21 1 0 21 22 1 0 22 23 1 0 M END > 36599528 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -5.2437 -1.5779 0.0000 C 0 0 -4.6715 -1.2490 0.0000 O 0 0 -4.6695 -0.4236 0.0000 C 0 0 -5.3838 -0.0107 0.0000 C 0 0 -5.3835 0.8143 0.0000 C 0 0 -4.6689 1.2264 0.0000 C 0 0 -3.9546 0.8137 0.0000 C 0 0 -3.9548 -0.0113 0.0000 C 0 0 -3.2393 -0.4229 0.0000 O 0 0 -2.5249 -0.0094 0.0000 C 0 0 -2.5275 0.8156 0.0000 N 0 0 -1.8143 1.2303 0.0000 C 0 0 -1.0986 0.8200 0.0000 C 0 0 -1.0959 -0.0050 0.0000 C 0 0 -1.8091 -0.4197 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0882 -1.6547 0.0000 N 0 0 -1.0840 -2.4802 0.0000 C 0 0 -1.6540 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 23 27 1 0 27 28 2 0 20 28 1 0 M END > 36599788 > 1 $$$$ SciTegic03261213302D 21 22 0 0 1 0 999 V2000 3.8033 -7.1381 0.0000 C 0 0 4.2420 -6.6454 0.0000 C 0 0 3.9824 -5.8623 0.0000 N 0 0 3.1746 -5.6949 0.0000 C 0 0 2.7360 -6.1876 0.0000 O 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 5.0498 -6.8128 0.0000 C 0 0 5.4885 -6.3201 0.0000 O 0 0 5.3093 -7.5958 0.0000 N 0 0 5.9553 -7.7296 0.0000 C 0 0 4.8707 -8.0885 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 16 1 0 11 16 1 0 2 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 19 21 1 0 M END > 36600052 > 1 $$$$ SciTegic03261213302D 22 24 0 0 1 0 999 V2000 -3.0778 -3.7865 0.0000 C 0 0 -2.5081 -4.1189 0.0000 C 0 0 -2.5113 -4.9439 0.0000 C 0 0 -1.7988 -5.3598 0.0000 C 0 0 -1.0834 -4.9489 0.0000 N 0 0 -1.0811 -4.1239 0.0000 C 0 0 -1.6515 -3.7926 0.0000 O 0 0 -0.3657 -3.7129 0.0000 C 0 0 -0.3677 -2.8911 0.0000 C 0 0 0.3529 -2.4685 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3570 -4.1321 0.0000 C 0 0 1.8498 -3.9581 0.0000 N 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8466 -2.6351 0.0000 N 0 0 2.0522 -2.0084 0.0000 C 0 0 -1.8012 -6.1848 0.0000 C 0 0 -2.4687 -6.6568 0.0000 C 0 0 -2.2146 -7.4413 0.0000 C 0 0 -1.3900 -7.4420 0.0000 C 0 0 -1.1345 -6.6579 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 11 16 1 0 16 17 1 0 4 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 1 0 M END > 36600384 > 1 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 -2.7508 -9.3991 0.0000 C 0 0 -2.3636 -8.8647 0.0000 O 0 0 -2.6997 -8.1108 0.0000 C 0 0 -2.2163 -7.4435 0.0000 C 0 0 -2.4705 -6.6587 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -1.1357 -6.6598 0.0000 N 0 0 -1.3913 -7.4442 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 14 19 1 0 19 20 1 0 6 21 2 0 21 22 1 0 4 22 1 0 M END > 36601278 > 1 $$$$ SciTegic03261213302D 23 25 0 0 1 0 999 V2000 4.3232 -4.6203 0.0000 C 0 0 4.5317 -5.2465 0.0000 C 0 0 2 0 0 0 5.3398 -5.4122 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 4.2448 -6.6464 0.0000 C 0 0 1 0 0 0 3.6982 -7.2650 0.0000 C 0 0 3.9600 -8.0477 0.0000 C 0 0 3.5230 -8.5423 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 1 7 8 1 0 8 9 2 0 6 10 1 0 2 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 36602120 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 8.4405 -2.4926 0.0000 F 0 0 8.1155 -1.9181 0.0000 C 0 0 8.5343 -1.2074 0.0000 C 0 0 8.1282 -0.4893 0.0000 C 0 0 7.3033 -0.4820 0.0000 C 0 0 6.9784 0.0925 0.0000 F 0 0 6.8844 -1.1927 0.0000 C 0 0 6.0590 -1.1871 0.0000 N 0 0 5.6410 -1.8988 0.0000 C 0 0 5.9668 -2.4727 0.0000 O 0 0 4.8156 -1.8931 0.0000 C 0 0 4.3975 -2.6049 0.0000 N 0 0 3.5721 -2.5992 0.0000 C 0 0 3.2462 -2.0253 0.0000 O 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 7.2906 -1.9108 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 18 23 1 0 23 24 2 0 16 24 1 0 7 25 2 0 2 25 1 0 M END > 36602213 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 1.6547 -8.0998 0.0000 C 0 0 1.0758 -7.7829 0.0000 C 0 0 1.0569 -6.9581 0.0000 C 0 0 0.3333 -6.5620 0.0000 C 0 0 -0.3716 -6.9908 0.0000 C 0 0 -0.3528 -7.8155 0.0000 N 0 0 0.3708 -8.2116 0.0000 C 0 0 -1.0859 -6.5998 0.0000 C 0 0 -1.6653 -6.9159 0.0000 O 0 0 -1.8000 -6.1868 0.0000 C 0 0 -1.7993 -5.3618 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 8 14 1 0 12 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 20 25 1 0 25 26 1 0 M END > 36603667 > 1 $$$$ SciTegic03261213302D 23 26 0 0 1 0 999 V2000 2.0558 -4.5899 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3301 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3547 -2.4687 0.0000 C 0 0 -0.3674 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0857 -2.4831 0.0000 C 0 0 -1.0911 -1.8231 0.0000 O 0 0 -1.7973 -2.9015 0.0000 N 0 0 -2.5157 -2.4949 0.0000 C 0 0 -3.2272 -2.9134 0.0000 C 0 0 -3.9739 -2.5793 0.0000 C 0 0 -4.5197 -3.1979 0.0000 N 0 0 -5.3415 -3.1198 0.0000 C 0 0 -6.0017 -2.7051 0.0000 C 0 0 -6.0061 -3.5301 0.0000 C 0 0 -4.1001 -3.9082 0.0000 C 0 0 -4.3625 -4.5138 0.0000 O 0 0 -3.2948 -3.7286 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 18 20 1 0 17 21 1 0 21 22 2 0 21 23 1 0 15 23 1 0 M END > 36604587 > 1 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 7.4804 -3.4698 0.0000 C 0 0 7.5561 -2.8141 0.0000 C 0 0 6.8948 -2.3224 0.0000 C 0 0 6.9022 -1.4975 0.0000 C 0 0 6.1198 -1.2356 0.0000 S 0 0 5.6411 -1.8988 0.0000 C 0 0 4.8156 -1.8931 0.0000 C 0 0 4.3975 -2.6049 0.0000 N 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0253 0.0000 O 0 0 3.1540 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 6.1080 -2.5705 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 14 19 1 0 19 20 2 0 12 20 1 0 6 21 2 0 3 21 1 0 M END > 36605023 > 1 $$$$ SciTegic03261213302D 25 27 0 0 1 0 999 V2000 4.9706 -8.8389 0.0000 C 0 0 4.7633 -8.2124 0.0000 C 0 0 4.1170 -8.0788 0.0000 C 0 0 5.3120 -7.5957 0.0000 C 0 0 5.0529 -6.8121 0.0000 C 0 0 1 0 0 0 4.2448 -6.6464 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 4.5317 -5.2465 0.0000 C 0 0 5.3398 -5.4122 0.0000 C 0 0 5.6005 -6.1950 0.0000 C 0 0 2 0 0 0 6.0268 -5.6911 0.0000 C 0 0 5.7942 -6.8258 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 10 1 0 10 11 1 6 10 12 1 0 7 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 36606341 > 1 $$$$ SciTegic03261213302D 28 32 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5486 -2.5631 0.0000 C 0 0 -3.0952 -3.1927 0.0000 C 0 0 -3.8987 -3.3588 0.0000 C 0 0 -3.9643 -4.1941 0.0000 N 0 0 -3.2077 -4.5059 0.0000 N 0 0 -3.0207 -5.3085 0.0000 C 0 0 -3.6230 -5.8731 0.0000 C 0 0 -3.4370 -6.6768 0.0000 C 0 0 -4.0400 -7.2398 0.0000 C 0 0 -4.8290 -6.9990 0.0000 C 0 0 -5.3114 -7.4494 0.0000 F 0 0 -5.0150 -6.1954 0.0000 C 0 0 -4.4120 -5.6323 0.0000 C 0 0 -2.6694 -3.8897 0.0000 C 0 0 -1.8576 -3.7102 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 18 27 1 0 15 27 2 0 27 28 1 0 13 28 1 0 M END > 36607609 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -4.6698 -1.0836 0.0000 F 0 0 -4.6695 -0.4236 0.0000 C 0 0 -5.3838 -0.0107 0.0000 C 0 0 -5.3835 0.8143 0.0000 C 0 0 -4.6689 1.2264 0.0000 C 0 0 -3.9546 0.8137 0.0000 C 0 0 -3.9548 -0.0113 0.0000 C 0 0 -3.2393 -0.4229 0.0000 O 0 0 -2.5249 -0.0094 0.0000 C 0 0 -2.5275 0.8156 0.0000 N 0 0 -1.8143 1.2303 0.0000 C 0 0 -1.0986 0.8200 0.0000 C 0 0 -1.0959 -0.0050 0.0000 C 0 0 -1.8091 -0.4197 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0882 -1.6547 0.0000 N 0 0 -1.0840 -2.4802 0.0000 C 0 0 -1.6540 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 22 26 1 0 26 27 2 0 19 27 1 0 M END > 36607833 > 1 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 -1.0856 -2.4832 0.0000 C 0 0 -1.0910 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -2.5154 -2.4949 0.0000 C 0 0 -3.2269 -2.9134 0.0000 C 0 0 -3.2188 -3.7384 0.0000 C 0 0 -3.9290 -4.1580 0.0000 C 0 0 -4.6476 -3.7527 0.0000 C 0 0 -4.6558 -2.9278 0.0000 C 0 0 -3.9455 -2.5081 0.0000 C 0 0 -3.9538 -1.6827 0.0000 N 0 0 -3.2919 -1.2022 0.0000 C 0 0 -3.5559 -0.4206 0.0000 C 0 0 -4.3808 -0.4302 0.0000 N 0 0 -4.6267 -1.2177 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 21 25 1 0 M END > 36608085 > 1 $$$$ SciTegic03261213302D 29 33 0 0 1 0 999 V2000 -1.8047 3.0277 0.0000 F 0 0 -1.3473 2.5519 0.0000 C 0 0 -1.5764 1.7593 0.0000 C 0 0 -1.0047 1.1646 0.0000 C 0 0 -0.2067 1.3621 0.0000 C 0 0 0.0254 2.1549 0.0000 C 0 0 -0.5463 2.7496 0.0000 C 0 0 0.4107 0.8144 0.0000 C 0 0 1.2175 0.9871 0.0000 C 0 0 1.6310 0.2733 0.0000 N 0 0 1.0799 -0.3407 0.0000 N 0 0 0.3361 -0.0002 0.0000 C 0 0 -0.3774 -0.4150 0.0000 C 0 0 -1.0931 -0.0047 0.0000 C 0 0 -1.8064 -0.4194 0.0000 C 0 0 -1.8039 -1.2444 0.0000 C 0 0 -1.0882 -1.6547 0.0000 N 0 0 -0.3749 -1.2400 0.0000 C 0 0 -1.0840 -2.4802 0.0000 C 0 0 -1.6540 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 8 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 18 1 0 17 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 24 28 1 0 28 29 2 0 21 29 1 0 M END > 36608213 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 5.9257 -4.9430 0.0000 C 0 0 6.1394 -5.5670 0.0000 N 0 0 6.9710 -5.7321 0.0000 C 0 0 7.2282 -6.4996 0.0000 C 0 0 6.6953 -7.1218 0.0000 N 0 0 5.8637 -6.9567 0.0000 C 0 0 5.4262 -7.4504 0.0000 O 0 0 5.6087 -6.1782 0.0000 C 0 0 5.0648 -6.7982 0.0000 C 0 0 4.2551 -6.6375 0.0000 C 0 0 3.9783 -5.8547 0.0000 N 0 0 4.5309 -5.2478 0.0000 C 0 0 5.3406 -5.4085 0.0000 C 0 0 3.1708 -5.6873 0.0000 C 0 0 2.7320 -6.1798 0.0000 O 0 0 2.9115 -4.9040 0.0000 C 0 0 2.1036 -4.7365 0.0000 C 0 0 1.8444 -3.9533 0.0000 N 0 0 2.3296 -3.2939 0.0000 N 0 0 1.8493 -2.6419 0.0000 N 0 0 1.0673 -2.8917 0.0000 C 0 0 0.3562 -2.4700 0.0000 C 0 0 -0.3659 -2.8902 0.0000 C 0 0 -0.3667 -3.7120 0.0000 C 0 0 0.3544 -4.1337 0.0000 C 0 0 1.0664 -3.7135 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 11 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 36608343 > 1 $$$$ SciTegic03261213302D 22 24 0 0 1 0 999 V2000 -2.5088 -4.2843 0.0000 C 0 0 -2.5113 -4.9439 0.0000 C 0 0 -1.7988 -5.3598 0.0000 C 0 0 -1.8012 -6.1848 0.0000 C 0 0 -2.5166 -6.5957 0.0000 N 0 0 -2.5959 -7.4094 0.0000 C 0 0 -3.4032 -7.5773 0.0000 C 0 0 -3.8123 -6.8615 0.0000 N 0 0 -3.2580 -6.2511 0.0000 C 0 0 -1.0834 -4.9489 0.0000 N 0 0 -1.0811 -4.1239 0.0000 C 0 0 -1.6515 -3.7926 0.0000 O 0 0 -0.3657 -3.7129 0.0000 C 0 0 -0.3677 -2.8911 0.0000 C 0 0 0.3529 -2.4685 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3570 -4.1321 0.0000 C 0 0 1.8498 -3.9581 0.0000 N 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8466 -2.6351 0.0000 N 0 0 2.0522 -2.0084 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 5 9 1 0 3 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 16 21 1 0 21 22 1 0 M END > 36608773 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 -5.2395 -0.0973 0.0000 O 0 0 -4.6674 -0.4266 0.0000 C 0 0 -4.6661 -1.2515 0.0000 C 0 0 -3.9511 -1.6629 0.0000 C 0 0 -3.2372 -1.2494 0.0000 C 0 0 -3.2384 -0.4243 0.0000 N 0 0 -3.9535 -0.0129 0.0000 C 0 0 -2.5249 -0.0094 0.0000 C 0 0 -2.5275 0.8156 0.0000 N 0 0 -1.8143 1.2303 0.0000 C 0 0 -1.0986 0.8200 0.0000 C 0 0 -1.0959 -0.0050 0.0000 C 0 0 -1.8091 -0.4197 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0882 -1.6547 0.0000 N 0 0 -1.0840 -2.4802 0.0000 C 0 0 -1.6540 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 21 25 1 0 25 26 2 0 18 26 1 0 M END > 36609377 > 1 $$$$ SciTegic03261213302D 23 26 0 0 1 0 999 V2000 5.9179 -0.6072 0.0000 C 0 0 6.1199 -1.2355 0.0000 N 0 0 6.9023 -1.4975 0.0000 C 0 0 6.8949 -2.3224 0.0000 C 0 0 6.1081 -2.5704 0.0000 N 0 0 5.6412 -1.8987 0.0000 C 0 0 4.8157 -1.8931 0.0000 C 0 0 4.3976 -2.6049 0.0000 N 0 0 3.5722 -2.5992 0.0000 C 0 0 3.2463 -2.0252 0.0000 O 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 4.4081 -1.1753 0.0000 C 0 0 3.7220 -0.8005 0.0000 C 0 0 4.4399 -0.3941 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 2 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 14 19 1 0 19 20 2 0 12 20 1 0 7 21 1 0 21 22 1 0 22 23 1 0 21 23 1 0 M END > 36609479 > 1 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 -5.2357 -7.4954 0.0000 C 0 0 -4.6655 -7.8278 0.0000 C 0 0 -4.6691 -8.6528 0.0000 C 0 0 -3.9564 -9.0683 0.0000 C 0 0 -3.2402 -8.6589 0.0000 C 0 0 -3.2366 -7.8339 0.0000 C 0 0 -2.5208 -7.4228 0.0000 N 0 0 -2.5184 -6.5974 0.0000 C 0 0 -3.0891 -6.2660 0.0000 O 0 0 -1.8026 -6.1863 0.0000 C 0 0 -1.8002 -5.3608 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -3.9493 -7.4184 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 18 23 1 0 23 24 1 0 6 25 2 0 2 25 1 0 M END > 36610449 > 1 $$$$ SciTegic03261213302D 22 24 0 0 1 0 999 V2000 -3.0868 -6.2662 0.0000 C 0 0 -2.5159 -6.5974 0.0000 C 0 0 -1.7999 -6.1867 0.0000 C 0 0 1 0 0 0 -1.7992 -5.3617 0.0000 C 0 0 -1.0844 -4.9497 0.0000 N 0 0 -0.3703 -5.3629 0.0000 C 0 0 -0.3710 -6.1879 0.0000 C 0 0 -1.0858 -6.5998 0.0000 C 0 0 2 0 0 0 -0.5069 -6.9166 0.0000 C 0 0 -1.6652 -6.9158 0.0000 O 0 0 -1.0821 -4.1243 0.0000 C 0 0 -1.6528 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 3 8 1 0 8 9 1 6 8 10 1 0 5 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 16 21 1 0 21 22 1 0 M END > 36611549 > 1 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -5.9546 1.1442 0.0000 C 0 0 -5.3831 0.8141 0.0000 C 0 0 -5.3835 -0.0109 0.0000 C 0 0 -4.6693 -0.4237 0.0000 C 0 0 -3.9546 -0.0114 0.0000 C 0 0 -3.2391 -0.4230 0.0000 O 0 0 -2.5247 -0.0095 0.0000 C 0 0 -2.5272 0.8154 0.0000 N 0 0 -1.8141 1.2301 0.0000 C 0 0 -1.0984 0.8198 0.0000 C 0 0 -1.0958 -0.0052 0.0000 C 0 0 -1.8090 -0.4199 0.0000 C 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.0881 -1.6548 0.0000 N 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.6538 -2.8128 0.0000 O 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -3.9543 0.8135 0.0000 C 0 0 -4.6686 1.2262 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 20 24 1 0 24 25 2 0 17 25 1 0 5 26 1 0 26 27 2 0 2 27 1 0 M END > 36612145 > 1 $$$$ SciTegic03261213302D 23 26 0 0 0 0 999 V2000 7.7218 -4.8322 0.0000 O 0 0 7.5107 -4.2073 0.0000 C 0 0 6.7018 -4.0448 0.0000 C 0 0 6.4381 -3.2647 0.0000 N 0 0 6.9165 -2.5853 0.0000 N 0 0 6.4346 -1.9263 0.0000 C 0 0 5.6477 -2.1935 0.0000 C 0 0 4.8684 -1.9457 0.0000 C 0 0 4.3956 -2.6053 0.0000 N 0 0 4.8720 -3.2840 0.0000 C 0 0 5.6449 -3.0098 0.0000 C 0 0 3.5707 -2.5996 0.0000 C 0 0 3.2450 -2.0260 0.0000 O 0 0 3.1528 -3.3109 0.0000 C 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8498 -3.9580 0.0000 N 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3570 -4.1321 0.0000 C 0 0 -0.3657 -3.7129 0.0000 C 0 0 -0.3677 -2.8911 0.0000 C 0 0 0.3529 -2.4685 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.8466 -2.6352 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 4 11 1 0 7 11 2 0 9 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 17 22 1 0 22 23 2 0 15 23 1 0 M END > 36612619 > 1 $$$$ SciTegic03261213302D 22 24 0 0 1 0 999 V2000 3.8048 -7.1400 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 3.9840 -5.8635 0.0000 N 0 0 4.4229 -5.3706 0.0000 C 0 0 3.1757 -5.6961 0.0000 C 0 0 2.7369 -6.1890 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1332 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 5.0519 -6.8145 0.0000 C 0 0 5.3812 -7.5632 0.0000 C 0 0 6.2010 -7.4710 0.0000 C 0 0 6.3666 -6.6629 0.0000 C 0 0 5.6492 -6.2556 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 18 22 1 0 M END > 36613169 > 1 $$$$ SciTegic03261213302D 22 24 0 0 1 0 999 V2000 -3.7449 -6.8362 0.0000 C 0 0 -3.2514 -6.3982 0.0000 C 0 0 -2.4696 -6.6578 0.0000 N 0 0 -2.2154 -7.4424 0.0000 C 0 0 -1.3906 -7.4431 0.0000 N 0 0 -1.1351 -6.6589 0.0000 N 0 0 -1.8020 -6.1856 0.0000 C 0 0 -1.7996 -5.3603 0.0000 C 0 0 -2.3701 -5.0290 0.0000 C 0 0 -1.0839 -4.9493 0.0000 N 0 0 -1.0815 -4.1241 0.0000 C 0 0 -1.6522 -3.7928 0.0000 O 0 0 -0.3661 -3.7130 0.0000 C 0 0 -0.3681 -2.8910 0.0000 C 0 0 0.3527 -2.4683 0.0000 C 0 0 1.0655 -2.8875 0.0000 C 0 0 1.0675 -3.7095 0.0000 C 0 0 0.3568 -4.1323 0.0000 C 0 0 1.8501 -3.9582 0.0000 N 0 0 2.3297 -3.3054 0.0000 N 0 0 1.8468 -2.6350 0.0000 N 0 0 2.0525 -2.0080 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 3 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 16 21 1 0 21 22 1 0 M END > 36613447 > 1 $$$$ SciTegic03261213302D 23 26 0 0 1 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8232 0.0000 O 0 0 -1.7971 -2.9015 0.0000 N 0 0 -1.9782 -3.6860 0.0000 C 0 0 -2.7771 -3.4805 0.0000 C 0 0 -2.5715 -2.6815 0.0000 C 0 0 -2.9825 -1.9657 0.0000 C 0 0 -2.7150 -1.1923 0.0000 C 0 0 -3.2560 -0.5694 0.0000 C 0 0 -4.0659 -0.7263 0.0000 C 0 0 -4.4986 -0.2280 0.0000 F 0 0 -4.3349 -1.5062 0.0000 C 0 0 -3.7940 -2.1292 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 13 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 17 23 1 0 M END > 36614735 > 1 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 -0.2924 -8.1402 0.0000 C 0 0 -0.9520 -8.1501 0.0000 C 0 0 -1.3642 -8.8767 0.0000 C 0 0 -2.1859 -8.8865 0.0000 C 0 0 -2.6154 -8.1700 0.0000 C 0 0 -2.2031 -7.4535 0.0000 C 0 0 -2.4629 -6.6748 0.0000 N 0 0 -1.7973 -6.1857 0.0000 C 0 0 -1.7962 -5.3621 0.0000 C 0 0 -1.0814 -4.9503 0.0000 N 0 0 -1.0802 -4.1253 0.0000 C 0 0 -1.6509 -3.7947 0.0000 O 0 0 -0.3653 -3.7134 0.0000 C 0 0 -0.3677 -2.8910 0.0000 C 0 0 0.3529 -2.4683 0.0000 C 0 0 1.0655 -2.8875 0.0000 C 0 0 1.0673 -3.7093 0.0000 C 0 0 0.3568 -4.1319 0.0000 C 0 0 1.8497 -3.9580 0.0000 N 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8465 -2.6352 0.0000 N 0 0 2.0522 -2.0084 0.0000 C 0 0 -1.1402 -6.6590 0.0000 N 0 0 -1.3813 -7.4437 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 16 21 1 0 21 22 1 0 8 23 2 0 23 24 1 0 2 24 1 0 6 24 2 0 M END > 36614985 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 -2.3710 -5.0294 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.0886 -6.5995 0.0000 C 0 0 -1.0893 -7.4245 0.0000 C 0 0 -1.8041 -7.8363 0.0000 C 0 0 -2.5181 -7.4233 0.0000 C 0 0 -2.5175 -6.5983 0.0000 C 0 0 -3.2320 -6.1850 0.0000 N 0 0 -3.3084 -5.3705 0.0000 C 0 0 -4.1155 -5.1996 0.0000 C 0 0 -4.5275 -5.9144 0.0000 C 0 0 -3.9749 -6.5271 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 9 14 1 0 14 15 1 0 2 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 22 26 1 0 M END > 36615779 > 1 $$$$ SciTegic03261213302D 26 29 0 0 1 0 999 V2000 7.7864 -7.3609 0.0000 C 0 0 7.2630 -6.9591 0.0000 N 0 0 7.4306 -6.1543 0.0000 C 0 0 6.9029 -5.5196 0.0000 C 0 0 6.0736 -5.5419 0.0000 C 0 0 5.5839 -6.1896 0.0000 C 0 0 5.7734 -6.9838 0.0000 C 0 0 6.5258 -7.3305 0.0000 C 0 0 5.0539 -6.8139 0.0000 C 0 0 4.2491 -6.6463 0.0000 C 0 0 3.9790 -5.8554 0.0000 N 0 0 4.5434 -5.2333 0.0000 C 0 0 5.3482 -5.4009 0.0000 C 0 0 3.1713 -5.6878 0.0000 C 0 0 2.7324 -6.1804 0.0000 O 0 0 2.9120 -4.9045 0.0000 C 0 0 2.1039 -4.7368 0.0000 C 0 0 1.8447 -3.9534 0.0000 N 0 0 2.3299 -3.2939 0.0000 N 0 0 1.8494 -2.6418 0.0000 N 0 0 1.0672 -2.8916 0.0000 C 0 0 0.3560 -2.4698 0.0000 C 0 0 -0.3661 -2.8901 0.0000 C 0 0 -0.3670 -3.7121 0.0000 C 0 0 0.3543 -4.1338 0.0000 C 0 0 1.0665 -3.7136 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 2 8 1 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 6 13 1 0 11 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 36616093 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 8.0049 -6.1551 0.0000 C 0 0 7.5075 -5.7181 0.0000 C 0 0 7.6373 -5.0688 0.0000 C 0 0 8.1347 -5.5059 0.0000 C 0 0 6.7228 -5.9832 0.0000 C 0 0 6.5662 -6.7932 0.0000 N 0 0 5.7747 -7.0705 0.0000 C 0 0 5.1535 -6.5200 0.0000 C 0 0 4.3354 -6.6179 0.0000 C 0 0 3.9892 -5.8645 0.0000 N 0 0 4.5876 -5.3141 0.0000 C 0 0 5.3102 -5.7100 0.0000 C 0 0 6.0918 -5.4309 0.0000 N 0 0 3.1795 -5.6965 0.0000 C 0 0 2.7390 -6.1910 0.0000 O 0 0 2.9193 -4.9103 0.0000 C 0 0 2.1083 -4.7422 0.0000 C 0 0 1.8480 -3.9558 0.0000 N 0 0 2.3352 -3.2938 0.0000 N 0 0 1.8529 -2.6394 0.0000 N 0 0 1.0679 -2.8901 0.0000 C 0 0 0.3540 -2.4668 0.0000 C 0 0 -0.3708 -2.8886 0.0000 C 0 0 -0.3717 -3.7136 0.0000 C 0 0 0.3522 -4.1369 0.0000 C 0 0 1.0670 -3.7151 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 8 12 1 0 12 13 2 0 5 13 1 0 10 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 M END > 36616483 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -5.2398 -5.0359 0.0000 C 0 0 -4.6669 -5.3636 0.0000 O 0 0 -4.6631 -6.1889 0.0000 C 0 0 -5.3765 -6.6034 0.0000 C 0 0 -5.3742 -7.4284 0.0000 C 0 0 -4.6587 -7.8389 0.0000 C 0 0 -3.9453 -7.4246 0.0000 C 0 0 -3.9475 -6.5996 0.0000 C 0 0 -3.2329 -6.1864 0.0000 O 0 0 -2.5176 -6.5983 0.0000 C 0 0 -2.5182 -7.4233 0.0000 N 0 0 -1.8041 -7.8364 0.0000 C 0 0 -1.0893 -7.4245 0.0000 C 0 0 -1.0886 -6.5995 0.0000 C 0 0 -1.8027 -6.1864 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 20 25 1 0 24 26 1 0 26 27 2 0 27 28 1 0 23 28 1 0 28 29 1 0 M END > 36616899 > 1 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -1.6669 -1.3241 0.0000 C 0 0 -1.0925 -1.6518 0.0000 N 0 0 -1.0878 -2.4788 0.0000 C 0 0 -1.6587 -2.8125 0.0000 O 0 0 -0.3695 -2.8886 0.0000 C 0 0 -0.3691 -3.7125 0.0000 C 0 0 0.3543 -4.1341 0.0000 C 0 0 1.0674 -3.7118 0.0000 C 0 0 1.8512 -3.9627 0.0000 N 0 0 2.3331 -3.2894 0.0000 N 0 0 1.8468 -2.6464 0.0000 N 0 0 2.1035 -1.8603 0.0000 O 0 0 2.9127 -1.6891 0.0000 C 0 0 3.1693 -0.9029 0.0000 C 0 0 3.9836 -0.7245 0.0000 N 0 0 4.2381 0.0603 0.0000 C 0 0 5.0450 0.2320 0.0000 C 0 0 5.2995 1.0167 0.0000 C 0 0 4.7473 1.6296 0.0000 C 0 0 3.9403 1.4579 0.0000 C 0 0 3.6858 0.6731 0.0000 C 0 0 2.8789 0.5014 0.0000 C 0 0 2.4378 0.9939 0.0000 O 0 0 2.6170 -0.2901 0.0000 N 0 0 1.0671 -2.8881 0.0000 C 0 0 0.3537 -2.4664 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 14 24 1 0 11 25 1 0 8 25 1 0 25 26 2 0 5 26 1 0 M END > 36895159 > 1 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -1.6599 -1.3283 0.0000 C 0 0 -1.0871 -1.6556 0.0000 N 0 0 -1.0829 -2.4806 0.0000 C 0 0 -1.6526 -2.8131 0.0000 O 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 2.1054 -1.8573 0.0000 O 0 0 2.9129 -1.6879 0.0000 C 0 0 3.1705 -0.9041 0.0000 C 0 0 2.7306 -0.4125 0.0000 O 0 0 3.9779 -0.7348 0.0000 N 0 0 4.2355 0.0490 0.0000 C 0 0 3.7546 0.6932 0.0000 S 0 0 4.2289 1.3633 0.0000 C 0 0 4.0417 2.1687 0.0000 C 0 0 4.6603 2.7300 0.0000 C 0 0 5.4440 2.4826 0.0000 C 0 0 5.6282 1.6678 0.0000 C 0 0 5.0126 1.1159 0.0000 C 0 0 5.0162 0.2950 0.0000 C 0 0 5.6811 -0.1909 0.0000 C 0 0 6.2137 -0.5801 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 19 24 2 0 24 25 1 0 17 25 2 0 25 26 1 0 26 27 3 0 11 28 1 0 8 28 1 0 28 29 2 0 5 29 1 0 M END > 36895161 > 1 $$$$ SciTegic03261213302D 14 15 0 0 0 0 999 V2000 -1.6598 -1.3283 0.0000 C 0 0 -1.0871 -1.6556 0.0000 N 0 0 -1.0829 -2.4806 0.0000 C 0 0 -1.6526 -2.8131 0.0000 O 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 2.0511 -2.0122 0.0000 O 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 1 0 8 13 1 0 13 14 2 0 5 14 1 0 M END > 36895163 > 1 $$$$ SciTegic03261213302D 16 17 0 0 0 0 999 V2000 -1.8068 -0.5867 0.0000 C 0 0 -1.8034 -1.2463 0.0000 C 0 0 -2.3731 -1.5789 0.0000 C 0 0 -1.0871 -1.6556 0.0000 N 0 0 -1.0829 -2.4806 0.0000 C 0 0 -1.6526 -2.8131 0.0000 O 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 2.0512 -2.0122 0.0000 O 0 5 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 1 0 10 15 1 0 15 16 2 0 7 16 1 0 M CHG 1 14 -1 M END > 36895165 > 1 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -1.8069 -0.5867 0.0000 C 0 0 -1.8035 -1.2463 0.0000 C 0 0 -2.3732 -1.5789 0.0000 C 0 0 -1.0871 -1.6556 0.0000 N 0 0 -1.0829 -2.4806 0.0000 C 0 0 -1.6526 -2.8131 0.0000 O 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 2.1054 -1.8573 0.0000 O 0 0 2.9129 -1.6879 0.0000 C 0 0 3.1705 -0.9041 0.0000 C 0 0 2.7306 -0.4125 0.0000 O 0 0 3.9779 -0.7348 0.0000 N 0 0 4.5785 -1.2913 0.0000 C 0 0 5.2804 -0.8875 0.0000 C 0 0 5.1204 -0.0824 0.0000 C 0 0 5.6196 0.5768 0.0000 C 0 0 5.2835 1.3415 0.0000 C 0 0 4.4670 1.4351 0.0000 C 0 0 3.9667 0.7660 0.0000 C 0 0 4.3040 0.0112 0.0000 C 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 13 27 1 0 10 27 1 0 27 28 2 0 7 28 1 0 M END > 36895169 > 1 $$$$ SciTegic03261213302D 29 31 0 0 0 0 999 V2000 -1.8080 -0.5855 0.0000 C 0 0 -1.8047 -1.2454 0.0000 C 0 0 -2.3746 -1.5781 0.0000 C 0 0 -1.0880 -1.6549 0.0000 N 0 0 -1.0838 -2.4802 0.0000 C 0 0 -1.6537 -2.8129 0.0000 O 0 0 -0.3672 -2.8898 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1331 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 2.1060 -1.8566 0.0000 O 0 0 2.9138 -1.6872 0.0000 C 0 0 3.1714 -0.9031 0.0000 C 0 0 2.7314 -0.4113 0.0000 O 0 0 3.9793 -0.7337 0.0000 N 0 0 4.2370 0.0505 0.0000 C 0 0 5.0440 0.2209 0.0000 C 0 0 5.3000 1.0052 0.0000 C 0 0 4.7489 1.6190 0.0000 C 0 0 3.9417 1.4485 0.0000 C 0 0 3.6858 0.6643 0.0000 C 0 0 5.0033 2.4042 0.0000 C 0 0 4.5617 2.8946 0.0000 O 0 0 5.6487 2.5416 0.0000 O 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 22 25 1 0 25 26 2 0 25 27 1 0 13 28 1 0 10 28 1 0 28 29 2 0 7 29 1 0 M END > 36895171 > 1 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 7.4581 -9.0601 0.0000 C 0 0 7.6574 -8.4310 0.0000 C 0 0 8.4631 -8.2535 0.0000 C 0 0 8.7123 -7.4670 0.0000 C 0 0 8.1557 -6.8581 0.0000 C 0 0 7.3501 -7.0355 0.0000 C 0 0 6.7920 -6.4273 0.0000 N 0 0 5.9862 -6.6059 0.0000 C 0 0 5.7878 -7.2354 0.0000 O 0 0 5.4281 -5.9977 0.0000 C 0 0 4.6223 -6.1764 0.0000 S 0 0 4.0651 -5.5692 0.0000 C 0 0 4.2308 -4.7611 0.0000 N 0 0 3.5133 -4.3538 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2453 -5.6615 0.0000 N 0 0 2.8345 -6.3758 0.0000 C 0 0 3.2481 -7.0902 0.0000 C 0 0 2.9190 -7.6623 0.0000 C 0 0 7.1009 -7.8219 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 15 26 1 0 12 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 6 30 2 0 2 30 1 0 M END > 586343 > 2 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 3.8048 -7.1401 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 7.3150 -7.2784 0.0000 Br 0 0 6.4078 -6.3632 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 16 1 0 11 16 1 0 2 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 17 23 1 0 M END > 654581 > 2 $$$$ SciTegic03261213302D 26 28 0 0 0 0 999 V2000 7.8149 -6.0660 0.0000 C 0 0 8.0244 -6.6918 0.0000 C 0 0 8.6713 -6.8230 0.0000 O 0 0 7.4774 -7.3100 0.0000 O 0 0 6.6685 -7.1459 0.0000 C 0 0 6.1209 -7.7630 0.0000 C 0 0 5.3127 -7.5973 0.0000 C 0 0 5.0521 -6.8147 0.0000 C 0 0 5.5997 -6.1975 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9841 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9128 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.8048 -7.1401 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 11 26 1 0 M END > 654601 > 2 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 3.8049 -7.1400 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.0519 -6.8146 0.0000 C 0 0 5.3126 -7.5972 0.0000 C 0 0 6.1208 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 N 0 0 6.4077 -6.3631 0.0000 C 0 0 5.5996 -6.1975 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 16 1 0 11 16 1 0 2 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 M END > 654605 > 2 $$$$ SciTegic03261213302D 30 34 0 0 0 0 999 V2000 5.9087 -4.1058 0.0000 C 0 0 5.6255 -3.5088 0.0000 O 0 0 4.8020 -3.4418 0.0000 C 0 0 4.4469 -2.6962 0.0000 C 0 0 3.6238 -2.6309 0.0000 C 0 0 3.1575 -3.3092 0.0000 C 0 0 3.5107 -4.0567 0.0000 C 0 0 4.3338 -4.1220 0.0000 C 0 0 2.3313 -3.3053 0.0000 N 0 0 1.8512 -3.9590 0.0000 N 0 0 1.0678 -3.7101 0.0000 C 0 0 0.3562 -4.1335 0.0000 C 0 0 -0.3676 -3.7138 0.0000 C 0 0 -0.3693 -2.8900 0.0000 C 0 0 -1.0872 -2.4811 0.0000 N 0 0 -1.0926 -1.6549 0.0000 C 0 0 -0.5224 -1.3210 0.0000 O 0 0 -1.8105 -1.2458 0.0000 C 0 0 -2.5285 -1.6679 0.0000 C 0 0 -3.2431 -1.2572 0.0000 C 0 0 -3.2398 -0.4243 0.0000 C 0 0 -2.5267 -0.0109 0.0000 C 0 0 -2.5284 0.8133 0.0000 C 0 0 -1.8153 1.2267 0.0000 C 0 0 -1.1008 0.8160 0.0000 C 0 0 -1.0991 -0.0083 0.0000 C 0 0 -1.8122 -0.4216 0.0000 C 0 0 0.3519 -2.4673 0.0000 C 0 0 1.0656 -2.8870 0.0000 C 0 0 1.8478 -2.6341 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 18 27 1 0 22 27 1 0 14 28 2 0 28 29 1 0 11 29 1 0 29 30 2 0 9 30 1 0 M END > 1269087 > 2 $$$$ SciTegic03261213302D 19 21 0 0 0 0 999 V2000 2.0557 -4.5898 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 -1.0856 -2.4831 0.0000 C 0 0 -1.0911 -1.8232 0.0000 O 0 0 -1.7972 -2.9015 0.0000 N 0 0 -2.5155 -2.4949 0.0000 C 0 0 -3.2273 -2.9121 0.0000 C 0 0 -3.9444 -2.5043 0.0000 C 0 0 -3.9498 -1.6794 0.0000 C 0 0 -3.2381 -1.2622 0.0000 C 0 0 -2.5210 -1.6699 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 14 19 1 0 M END > 1494408 > 2 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 -3.1011 1.1404 0.0000 C 0 0 -2.5283 0.8131 0.0000 C 0 0 -2.5240 -0.0119 0.0000 C 0 0 -1.8077 -0.4212 0.0000 C 0 0 -1.8035 -1.2463 0.0000 C 0 0 -1.0872 -1.6556 0.0000 C 0 0 -0.5174 -1.3230 0.0000 O 0 0 -1.0830 -2.4806 0.0000 N 0 0 -0.3667 -2.8899 0.0000 C 0 0 -0.3669 -3.7117 0.0000 C 0 0 0.3546 -4.1328 0.0000 C 0 0 1.0664 -3.7121 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3293 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0666 -2.8903 0.0000 C 0 0 0.3550 -2.4692 0.0000 C 0 0 3.1542 -3.2857 0.0000 C 0 0 3.6128 -2.6036 0.0000 C 0 0 4.4354 -2.6603 0.0000 C 0 0 4.7976 -3.4011 0.0000 C 0 0 5.6205 -3.4595 0.0000 O 0 0 5.9095 -4.0526 0.0000 C 0 0 4.3371 -4.0851 0.0000 C 0 0 3.5146 -4.0284 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 12 16 1 0 16 17 1 0 9 17 2 0 14 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 2 0 18 25 1 0 M END > 1626993 > 2 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 -1.8022 -6.0209 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -2.3710 -5.0294 0.0000 C 0 0 -1.0845 -4.9498 0.0000 C 0 0 -0.5138 -5.2812 0.0000 O 0 0 -1.0822 -4.1243 0.0000 N 0 0 -0.3664 -3.7131 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 1.0655 -2.8874 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -0.9415 -2.5636 0.0000 Cl 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4437 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3305 -4.1214 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 9 13 1 0 13 14 1 0 14 15 2 0 7 15 1 0 15 16 1 0 11 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 M END > 1760217 > 2 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -0.2302 -8.7671 0.0000 C 0 0 -0.8852 -8.6853 0.0000 C 0 0 -1.2832 -9.2119 0.0000 O 0 0 -1.2061 -7.9248 0.0000 N 0 0 -0.7084 -7.2664 0.0000 C 0 0 -1.0280 -6.5058 0.0000 C 0 0 -0.5292 -5.8487 0.0000 C 0 0 0.2893 -5.9522 0.0000 C 0 0 0.7898 -5.2957 0.0000 O 0 0 1.6086 -5.4004 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 2.7448 -6.2669 0.0000 C 0 0 3.0629 -7.0285 0.0000 C 0 0 3.3172 -7.6376 0.0000 N 0 0 3.2451 -5.6110 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 2.1077 -4.7468 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.0639 -5.7162 0.0000 C 0 0 4.7184 -5.8005 0.0000 N 0 0 0.6089 -6.7127 0.0000 C 0 0 0.1101 -7.3698 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 3 0 12 15 2 0 15 16 1 0 16 17 2 0 10 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 15 27 1 0 27 28 3 0 8 29 1 0 29 30 2 0 5 30 1 0 M END > 1795365 > 2 $$$$ SciTegic03261213302D 18 20 0 0 0 0 999 V2000 1.6663 -5.2379 0.0000 O 0 0 2.1062 -4.7458 0.0000 S 0 0 2.3121 -5.3728 0.0000 O 0 0 2.9140 -4.9149 0.0000 N 0 0 3.1716 -5.6987 0.0000 C 0 0 3.9789 -5.8677 0.0000 C 0 0 4.5291 -5.2528 0.0000 C 0 0 4.2716 -4.4691 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 4 9 1 0 2 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 M END > 2032059 > 2 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 8.9602 -5.4176 0.0000 F 0 0 8.3137 -5.2851 0.0000 C 0 0 8.0530 -4.5024 0.0000 C 0 0 7.2448 -4.3368 0.0000 C 0 0 6.6972 -4.9538 0.0000 C 0 0 5.8884 -4.7898 0.0000 N 0 0 5.3413 -5.4080 0.0000 C 0 0 5.5510 -6.0338 0.0000 O 0 0 4.5325 -5.2439 0.0000 C 0 0 3.9849 -5.8610 0.0000 C 0 0 3.1767 -5.6953 0.0000 C 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.4636 -4.2956 0.0000 C 0 0 4.2718 -4.4613 0.0000 C 0 0 6.9581 -5.7366 0.0000 C 0 0 7.7661 -5.9022 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 12 23 1 0 23 24 2 0 9 24 1 0 5 25 1 0 25 26 2 0 2 26 1 0 M END > 2306639 > 2 $$$$ SciTegic03261213302D 15 17 0 0 0 0 999 V2000 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 9 14 1 0 14 15 2 0 7 15 1 0 M END > 2740339 > 2 $$$$ SciTegic03261213302D 22 25 0 0 0 0 999 V2000 3.3537 -4.4192 0.0000 O 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 3.1746 -5.6949 0.0000 C 0 0 3.9824 -5.8622 0.0000 N 0 0 4.5816 -5.3043 0.0000 N 0 0 5.2845 -5.7063 0.0000 N 0 0 5.1265 -6.5119 0.0000 C 0 0 5.6273 -7.1697 0.0000 C 0 0 5.2932 -7.9352 0.0000 C 0 0 4.4769 -8.0308 0.0000 C 0 0 3.9750 -7.3631 0.0000 C 0 0 4.3104 -6.6074 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 4319992 > 2 $$$$ SciTegic03261213302D 15 17 0 0 0 0 999 V2000 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1044 -1.8505 0.0000 C 0 0 1.6039 -1.1981 0.0000 C 0 0 1.9201 -0.4361 0.0000 C 0 0 2.7382 -0.3290 0.0000 N 0 0 3.2399 -0.9838 0.0000 C 0 0 2.9237 -1.7458 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 4 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 M END > 4323904 > 2 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9161 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 C 0 0 4.2437 -6.6471 0.0000 C 0 0 5.0519 -6.8146 0.0000 C 0 0 5.3126 -7.5972 0.0000 C 0 0 6.1208 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4077 -6.3631 0.0000 C 0 0 5.5996 -6.1975 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 16 21 1 0 M END > 4344550 > 2 $$$$ SciTegic03261213302D 18 20 0 0 0 0 999 V2000 1.6689 -5.2382 0.0000 S 0 0 2.1078 -4.7453 0.0000 C 0 0 2.9160 -4.9127 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 2 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 M END > 4349688 > 2 $$$$ SciTegic03261213302D 25 28 0 0 1 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 3.9840 -5.8636 0.0000 O 0 0 4.2438 -6.6471 0.0000 C 0 0 5.0513 -6.8156 0.0000 C 0 0 5.3092 -7.5992 0.0000 C 0 0 4.7596 -8.2144 0.0000 C 0 0 3.9519 -8.0460 0.0000 C 0 0 3.6940 -7.2624 0.0000 C 0 0 5.0176 -8.9985 0.0000 C 0 0 5.7991 -9.2402 0.0000 O 0 0 5.8010 -10.0652 0.0000 C 0 0 5.0169 -10.3219 0.0000 N 0 0 4.5305 -9.6555 0.0000 N 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 11 15 2 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 25 1 0 20 25 1 0 M END > 5418145 > 2 $$$$ SciTegic03261213302D 18 20 0 0 0 0 999 V2000 2.0666 -6.7063 0.0000 C 0 0 2.2168 -6.0635 0.0000 C 0 0 2.9771 -5.7433 0.0000 N 0 0 2.9075 -4.9212 0.0000 N 0 0 2.1077 -4.7469 0.0000 C 0 0 1.6773 -5.4394 0.0000 C 0 0 0.8557 -5.5036 0.0000 N 0 3 0.5708 -6.0989 0.0000 O 0 0 0.4824 -4.9593 0.0000 O 0 5 1.8486 -3.9631 0.0000 N 0 0 2.3301 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3547 -2.4687 0.0000 C 0 0 -0.3674 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 2 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 M CHG 2 7 1 9 -1 M END > 6168247 > 2 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 -4.6446 -3.5776 0.0000 C 0 0 -4.6498 -2.9177 0.0000 C 0 0 -3.9385 -2.4988 0.0000 C 0 0 -3.9451 -1.6733 0.0000 O 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2391 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 5.6229 -3.4596 0.0000 N 0 0 5.9119 -4.0530 0.0000 C 0 0 5.9923 -2.9127 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 9 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 17 21 1 0 21 22 1 0 14 22 2 0 19 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 26 29 1 0 29 30 1 0 29 31 1 0 M END > 6170926 > 2 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 N 0 0 5.9961 -2.9660 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.8079 -1.5987 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 19 25 1 0 15 26 2 0 26 27 1 0 12 27 1 0 27 28 2 0 10 28 1 0 M END > 6171470 > 2 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 4.6141 -4.7174 0.0000 Cl 0 0 4.3304 -4.1215 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2726 0.0000 C 0 0 -2.9763 0.3279 0.0000 Br 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 2 0 21 22 1 0 17 22 2 0 13 23 2 0 23 24 1 0 10 24 1 0 24 25 2 0 8 25 1 0 M END > 6184615 > 2 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 6.2389 -6.3447 0.0000 C 0 0 5.5932 -6.2082 0.0000 C 0 0 5.3367 -5.4236 0.0000 O 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.8209 -3.8528 0.0000 C 0 0 4.6140 -3.2260 0.0000 C 0 0 5.4671 -3.9869 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 7 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 6695216 > 2 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2437 -6.6471 0.0000 C 0 0 3.8048 -7.1400 0.0000 S 0 0 5.0520 -6.8146 0.0000 N 0 0 5.3116 -7.5980 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 18 23 1 0 M END > 7635207 > 2 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 6.0338 -9.7922 0.0000 F 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 N 0 0 4.2437 -6.6471 0.0000 C 0 0 3.8048 -7.1400 0.0000 S 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 5 23 1 0 23 24 2 0 2 24 1 0 M END > 7635319 > 2 $$$$ SciTegic03261213302D 19 20 0 0 0 0 999 V2000 5.9553 -7.7297 0.0000 C 0 0 5.3093 -7.5958 0.0000 C 0 0 5.0498 -6.8128 0.0000 N 0 0 4.2420 -6.6454 0.0000 C 0 0 3.8033 -7.1381 0.0000 S 0 0 3.9824 -5.8623 0.0000 N 0 0 3.1746 -5.6950 0.0000 N 0 0 2.9150 -4.9119 0.0000 C 0 0 3.3537 -4.4192 0.0000 O 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 M END > 7635321 > 2 $$$$ SciTegic03261213302D 20 21 0 0 0 0 999 V2000 6.3248 -8.3893 0.0000 C 0 0 6.1172 -7.7631 0.0000 C 0 0 5.3093 -7.5958 0.0000 C 0 0 5.0498 -6.8128 0.0000 N 0 0 4.2420 -6.6454 0.0000 C 0 0 3.8033 -7.1381 0.0000 S 0 0 3.9824 -5.8623 0.0000 N 0 0 3.1746 -5.6950 0.0000 N 0 0 2.9150 -4.9119 0.0000 C 0 0 3.3537 -4.4192 0.0000 O 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 7635323 > 2 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 5.6435 -10.4414 0.0000 C 0 0 6.0840 -9.9499 0.0000 O 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 N 0 0 4.2437 -6.6471 0.0000 C 0 0 3.8048 -7.1400 0.0000 S 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 6 24 1 0 24 25 2 0 3 25 1 0 M END > 7635325 > 2 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 3.3549 -4.4198 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1757 -5.6961 0.0000 N 0 0 3.9839 -5.8635 0.0000 N 0 0 4.2436 -6.6470 0.0000 C 0 0 3.8048 -7.1399 0.0000 S 0 0 5.0518 -6.8145 0.0000 N 0 0 5.3114 -7.5979 0.0000 C 0 0 6.1197 -7.7653 0.0000 C 0 0 6.3804 -8.5480 0.0000 C 0 0 7.1886 -8.7136 0.0000 C 0 0 7.7361 -8.0966 0.0000 C 0 0 7.4755 -7.3139 0.0000 C 0 0 6.6674 -7.1482 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 7635327 > 2 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 6.0338 -9.7922 0.0000 Cl 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 N 0 0 4.2437 -6.6471 0.0000 C 0 0 3.8048 -7.1400 0.0000 S 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 5 23 1 0 23 24 2 0 2 24 1 0 M END > 7635329 > 2 $$$$ SciTegic03261213302D 31 36 0 0 0 0 999 V2000 2.1043 -4.7373 0.0000 C 0 0 2.9112 -4.9046 0.0000 C 0 0 3.5229 -4.3489 0.0000 N 0 0 4.2259 -4.7517 0.0000 N 0 0 4.0673 -5.5576 0.0000 C 0 0 4.5679 -6.2161 0.0000 S 0 0 4.2329 -6.9819 0.0000 C 0 0 3.4162 -7.0769 0.0000 C 0 0 2.9144 -6.4084 0.0000 N 0 0 3.2506 -5.6526 0.0000 N 0 0 3.0905 -7.8353 0.0000 C 0 0 2.2712 -7.9326 0.0000 C 0 0 1.9457 -8.6906 0.0000 C 0 0 2.4394 -9.3516 0.0000 C 0 0 3.2587 -9.2544 0.0000 C 0 0 3.5842 -8.4963 0.0000 C 0 0 2.1137 -10.1101 0.0000 C 0 0 1.2946 -10.2084 0.0000 C 0 0 0.9703 -10.9671 0.0000 C 0 0 1.4651 -11.6272 0.0000 C 0 0 2.2843 -11.5288 0.0000 C 0 0 2.6085 -10.7702 0.0000 C 0 0 1.8448 -3.9537 0.0000 N 0 0 2.3305 -3.2938 0.0000 N 0 0 1.8498 -2.6416 0.0000 N 0 0 1.0673 -2.8914 0.0000 C 0 0 0.3558 -2.4696 0.0000 C 0 0 -0.3665 -2.8899 0.0000 C 0 0 -0.3674 -3.7122 0.0000 C 0 0 0.3541 -4.1341 0.0000 C 0 0 1.0665 -3.7137 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 2 10 1 0 5 10 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 11 16 1 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 17 22 1 0 1 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 23 31 1 0 26 31 1 0 M END > 7635347 > 2 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 4.6759 -10.2394 0.0000 F 0 0 4.4700 -9.6124 0.0000 C 0 0 3.8239 -9.4775 0.0000 F 0 0 4.0300 -10.1043 0.0000 F 0 0 5.0199 -8.9969 0.0000 C 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 6.1192 -7.7665 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 N 0 0 4.2437 -6.6471 0.0000 C 0 0 3.8048 -7.1400 0.0000 S 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 18 26 1 0 21 26 1 0 9 27 2 0 5 27 1 0 M END > 7644555 > 2 $$$$ SciTegic03261213302D 17 19 0 0 0 0 999 V2000 -1.6539 -2.8128 0.0000 O 0 0 -1.0839 -2.4802 0.0000 C 0 0 -1.0881 -1.6548 0.0000 C 0 0 -1.8038 -1.2444 0.0000 C 0 0 -1.8063 -0.4194 0.0000 C 0 0 -1.0931 -0.0048 0.0000 C 0 0 -0.3774 -0.4150 0.0000 C 0 0 -0.3749 -1.2400 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 2 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 12 16 1 0 16 17 2 0 9 17 1 0 M END > 8198956 > 2 $$$$ SciTegic03261213302D 17 19 0 0 0 0 999 V2000 1.5262 -6.6864 0.0000 C 0 0 1.9266 -6.1617 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 2.1077 -4.7469 0.0000 C 0 0 2.9272 -4.8497 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 3.8997 -5.6952 0.0000 C 0 0 2.7448 -6.2669 0.0000 N 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 2 8 1 0 4 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 M END > 8202595 > 2 $$$$ SciTegic03261213302D 17 19 0 0 0 0 999 V2000 3.3374 -2.0359 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 N 0 0 4.3304 -4.1215 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 11 16 1 0 16 17 2 0 9 17 1 0 M END > 8211189 > 2 $$$$ SciTegic03261213302D 18 20 0 0 0 0 999 V2000 4.8179 -2.1534 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 5.4561 -3.4943 0.0000 N 0 0 4.3304 -4.1215 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.3374 -2.0359 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 2 8 1 0 8 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 12 17 1 0 17 18 2 0 10 18 1 0 M END > 8211193 > 2 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 -5.9564 -0.3694 0.0000 C 0 0 -5.3875 -0.0348 0.0000 C 0 0 -4.6691 -0.4414 0.0000 C 0 0 -3.9575 -0.0230 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 5.6229 -3.4596 0.0000 N 0 0 5.9119 -4.0530 0.0000 C 0 0 5.9923 -2.9127 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 8 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 17 21 1 0 21 22 1 0 14 22 2 0 19 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 23 28 1 0 26 29 1 0 29 30 1 0 29 31 1 0 M END > 8221694 > 2 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 6.6325 -4.3086 0.0000 C 0 0 5.9747 -4.2549 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6578 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8169 -0.4249 0.0000 O 0 0 -2.5347 -0.0174 0.0000 C 0 0 -2.5423 0.8076 0.0000 C 0 0 -3.2606 1.2135 0.0000 C 0 0 -3.9712 0.7944 0.0000 C 0 0 -3.9636 -0.0305 0.0000 C 0 0 -4.5320 -0.3657 0.0000 C 0 0 -3.2454 -0.4363 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 21 27 1 0 15 28 2 0 28 29 1 0 12 29 1 0 29 30 2 0 10 30 1 0 M END > 8221892 > 2 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 -3.8032 -1.5883 0.0000 F 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.2391 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 Cl 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 14 18 1 0 18 19 1 0 11 19 2 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 20 26 1 0 M END > 8221910 > 2 $$$$ SciTegic03261213302D 25 28 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 Cl 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2726 0.0000 C 0 0 -2.9763 0.3279 0.0000 Br 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 2 0 21 22 1 0 17 22 2 0 13 23 2 0 23 24 1 0 10 24 1 0 24 25 2 0 8 25 1 0 M END > 8221912 > 2 $$$$ SciTegic03261213302D 15 16 0 0 0 0 999 V2000 -1.6554 -5.2774 0.0000 C 0 0 -1.0834 -4.9489 0.0000 N 0 0 -0.5130 -5.2802 0.0000 C 0 0 -1.0811 -4.1239 0.0000 C 0 0 -1.6515 -3.7926 0.0000 O 0 0 -0.3657 -3.7129 0.0000 C 0 0 -0.3677 -2.8911 0.0000 C 0 0 0.3529 -2.4685 0.0000 C 0 0 1.0654 -2.8876 0.0000 C 0 0 1.0674 -3.7094 0.0000 C 0 0 0.3570 -4.1321 0.0000 C 0 0 1.8498 -3.9581 0.0000 N 0 0 2.3292 -3.3054 0.0000 N 0 0 1.8466 -2.6351 0.0000 N 0 0 2.0522 -2.0084 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 9 14 1 0 14 15 1 0 M END > 8233612 > 2 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 -3.8058 -6.5072 0.0000 C 0 0 -3.2328 -6.1797 0.0000 C 0 0 -2.5201 -6.5953 0.0000 C 0 0 -1.8039 -6.1859 0.0000 C 0 0 -1.8003 -5.3609 0.0000 C 0 0 -1.0845 -4.9498 0.0000 N 0 0 -1.0822 -4.1243 0.0000 C 0 0 -1.6529 -3.7929 0.0000 O 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.0528 -2.0077 0.0000 C 0 0 -2.5130 -4.9453 0.0000 C 0 0 -3.2292 -5.3547 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 12 17 1 0 17 18 1 0 5 19 1 0 19 20 2 0 2 20 1 0 M END > 8233642 > 2 $$$$ SciTegic03261213302D 15 16 0 0 0 0 999 V2000 3.8185 -5.8271 0.0000 C 0 0 3.1730 -5.6933 0.0000 N 0 0 2.7346 -6.1857 0.0000 C 0 0 2.9137 -4.9107 0.0000 C 0 0 3.3519 -4.4185 0.0000 O 0 0 2.1063 -4.7436 0.0000 O 0 0 1.8474 -3.9624 0.0000 N 0 0 2.3283 -3.2914 0.0000 N 0 0 1.8477 -2.6403 0.0000 N 0 0 1.0665 -2.8905 0.0000 C 0 0 0.3554 -2.4698 0.0000 C 0 0 -0.3658 -2.8902 0.0000 C 0 0 -0.3660 -3.7115 0.0000 C 0 0 0.3551 -4.1322 0.0000 C 0 0 1.0663 -3.7118 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 M END > 8235135 > 2 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 -3.9593 0.6399 0.0000 C 0 0 -3.9559 -0.0200 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4202 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5167 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -3.9451 -1.6733 0.0000 N 0 3 -3.9399 -2.3333 0.0000 O 0 0 -4.5194 -1.3481 0.0000 O 0 5 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 18 22 1 0 22 23 1 0 15 23 2 0 20 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 24 30 1 0 M CHG 2 9 1 11 -1 M END > 8241471 > 2 $$$$ SciTegic03261213302D 27 30 0 0 0 0 999 V2000 -4.5265 -0.3576 0.0000 C 0 0 -3.9575 -0.0230 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4203 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 5.4579 -3.4466 0.0000 Br 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 2 0 17 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 21 27 1 0 M END > 8241665 > 2 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -5.2435 -0.1163 0.0000 C 0 0 -4.6691 -0.4414 0.0000 C 0 0 -3.9576 -0.0230 0.0000 O 0 0 -3.2392 -0.4296 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -1.8103 -0.4202 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -2.5167 -1.6623 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -1.0882 -1.6547 0.0000 C 0 0 -0.5182 -1.3220 0.0000 O 0 0 -1.0840 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7996 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 4.6288 -4.6785 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 16 20 1 0 20 21 1 0 13 21 2 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 22 28 1 0 M END > 8241784 > 2 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -1.8938 -0.4366 0.0000 O 0 0 -2.7023 -0.2726 0.0000 C 0 0 -2.9763 0.3279 0.0000 Br 0 0 -3.1082 -0.9908 0.0000 C 0 0 -2.5505 -1.5987 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 5 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 18 23 2 0 14 24 2 0 24 25 1 0 11 25 1 0 25 26 2 0 9 26 1 0 M END > 8241786 > 2 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -1.1043 0.6586 0.0000 C 0 0 -1.0990 -0.0014 0.0000 O 0 0 -1.8103 -0.4203 0.0000 C 0 0 -2.5274 -0.0124 0.0000 C 0 0 -3.2392 -0.4296 0.0000 C 0 0 -3.2338 -1.2546 0.0000 C 0 0 -2.5166 -1.6623 0.0000 C 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 5.6229 -3.4596 0.0000 N 0 0 5.9119 -4.0530 0.0000 C 0 0 5.9923 -2.9127 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 2 0 17 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 24 27 1 0 27 28 1 0 27 29 1 0 M END > 8241824 > 2 $$$$ SciTegic03261213302D 30 34 0 0 0 0 999 V2000 5.9033 -4.1053 0.0000 C 0 0 5.6205 -3.5090 0.0000 N 0 0 5.9956 -2.9661 0.0000 C 0 0 4.7979 -3.4420 0.0000 C 0 0 4.4434 -2.6971 0.0000 C 0 0 3.6210 -2.6317 0.0000 C 0 0 3.1552 -3.3092 0.0000 C 0 0 3.5078 -4.0560 0.0000 C 0 0 4.3302 -4.1215 0.0000 C 0 0 2.3298 -3.3054 0.0000 N 0 0 1.8503 -3.9583 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1324 0.0000 C 0 0 -0.3663 -3.7131 0.0000 C 0 0 -0.3683 -2.8910 0.0000 C 0 0 -1.0859 -2.4834 0.0000 N 0 0 -1.0924 -1.6581 0.0000 C 0 0 -0.5233 -1.3238 0.0000 O 0 0 -1.8101 -1.2506 0.0000 C 0 0 -1.8903 -0.4503 0.0000 O 0 0 -2.6929 -0.2760 0.0000 C 0 0 -3.0985 0.4448 0.0000 C 0 0 -3.9342 0.4415 0.0000 C 0 0 -4.3457 -0.2704 0.0000 C 0 0 -3.9313 -0.9962 0.0000 C 0 0 -3.1043 -0.9878 0.0000 C 0 0 -2.5526 -1.5962 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 21 26 1 0 26 27 1 0 19 27 2 0 15 28 2 0 28 29 1 0 12 29 1 0 29 30 2 0 10 30 1 0 M END > 8241842 > 2 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -1.1079 -0.0046 0.0000 N 0 3 -1.1150 0.6554 0.0000 O 0 0 -0.5327 -0.3282 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 5 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 14 27 2 0 27 28 1 0 11 28 1 0 28 29 2 0 9 29 1 0 M CHG 2 24 1 26 -1 M END > 8241844 > 2 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 5.9037 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 N 0 0 5.9961 -2.9660 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -2.5210 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2469 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8180 -0.4254 0.0000 C 0 0 -1.1079 -0.0046 0.0000 N 0 3 -1.1150 0.6554 0.0000 O 0 0 -0.5327 -0.3282 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 15 28 2 0 28 29 1 0 12 29 1 0 29 30 2 0 10 30 1 0 M CHG 2 25 1 27 -1 M END > 8241846 > 2 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 3.9025 -7.8890 0.0000 C 0 0 3.6949 -7.2626 0.0000 C 0 0 2.8869 -7.0957 0.0000 C 0 0 2.6273 -6.3126 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 3.9837 -5.8630 0.0000 C 0 0 4.2433 -6.6462 0.0000 C 0 0 2.9161 -4.9128 0.0000 S 0 0 3.3550 -4.4198 0.0000 O 0 0 2.7088 -4.2861 0.0000 O 0 0 2.1078 -4.7454 0.0000 N 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 8241974 > 2 $$$$ SciTegic03261213302D 14 16 0 0 0 0 999 V2000 2.0450 -4.5928 0.0000 O 0 0 1.8434 -3.9667 0.0000 N 0 0 2.3346 -3.2976 0.0000 N 0 0 1.8523 -2.6239 0.0000 N 0 0 1.0610 -2.8872 0.0000 C 0 0 0.3466 -2.4745 0.0000 C 0 0 -0.3419 -2.9018 0.0000 C 0 0 -0.3681 -3.7118 0.0000 C 0 0 -1.0516 -4.1303 0.0000 C 0 0 -1.0828 -4.9489 0.0000 C 0 0 -0.3685 -5.3616 0.0000 C 0 0 0.3512 -4.9407 0.0000 C 0 0 0.3462 -4.1245 0.0000 C 0 0 1.0609 -3.7122 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 8 13 1 0 13 14 2 0 2 14 1 0 5 14 1 0 M END > 8241984 > 2 $$$$ SciTegic03261213302D 31 34 0 0 0 0 999 V2000 0.2545 -0.2161 0.0000 C 0 0 0.9125 -0.2676 0.0000 N 0 0 1.1967 -0.8633 0.0000 C 0 0 1.3801 0.4126 0.0000 S 0 0 0.7222 0.4644 0.0000 O 0 0 1.0960 1.0083 0.0000 O 0 0 2.2031 0.3482 0.0000 C 0 0 2.6701 1.0283 0.0000 C 0 0 3.4926 0.9639 0.0000 C 0 0 3.8480 0.2195 0.0000 C 0 0 3.3811 -0.4607 0.0000 C 0 0 2.5586 -0.3963 0.0000 C 0 0 3.7353 -1.2063 0.0000 C 0 0 4.3932 -1.2590 0.0000 O 0 0 3.2671 -1.8862 0.0000 O 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 4.6141 -4.7174 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 16 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 25 30 1 0 30 31 2 0 23 31 1 0 M END > 8242416 > 2 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -1.2392 -0.0870 0.0000 O 0 0 -1.8090 -0.4198 0.0000 C 0 0 -2.5257 -0.0103 0.0000 C 0 0 -2.5301 0.8151 0.0000 O 0 0 -3.2468 1.2246 0.0000 C 0 0 -3.2522 2.0496 0.0000 C 0 0 -3.9693 2.4574 0.0000 C 0 0 -4.6811 2.0402 0.0000 C 0 0 -4.6757 1.2152 0.0000 C 0 0 -3.9586 0.8075 0.0000 C 0 0 -1.8048 -1.2453 0.0000 N 0 0 -1.0881 -1.6548 0.0000 C 0 0 -0.5181 -1.3220 0.0000 S 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 2 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 18 22 1 0 22 23 1 0 15 23 2 0 20 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 24 29 1 0 M END > 8252347 > 2 $$$$ SciTegic03261213302D 28 31 0 0 0 0 999 V2000 -3.2527 1.8825 0.0000 C 0 0 -3.2485 1.2225 0.0000 C 0 0 -2.5313 0.8147 0.0000 C 0 0 -2.5258 -0.0103 0.0000 C 0 0 -1.8091 -0.4198 0.0000 O 0 0 -1.8049 -1.2452 0.0000 C 0 0 -1.0881 -1.6547 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 3.5158 -4.0288 0.0000 C 0 0 -3.2376 -0.4274 0.0000 C 0 0 -3.9547 -0.0196 0.0000 C 0 0 -3.9602 0.8053 0.0000 C 0 0 -4.5339 1.1316 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 13 17 1 0 17 18 1 0 10 18 2 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 4 25 2 0 25 26 1 0 26 27 2 0 2 27 1 0 27 28 1 0 M END > 8254974 > 2 $$$$ SciTegic03261213302D 29 32 0 0 0 0 999 V2000 -5.2474 0.8774 0.0000 C 0 0 -4.6785 1.2119 0.0000 O 0 0 -3.9602 0.8053 0.0000 C 0 0 -3.2484 1.2225 0.0000 C 0 0 -2.5313 0.8147 0.0000 C 0 0 -2.5257 -0.0103 0.0000 C 0 0 -1.8090 -0.4198 0.0000 O 0 0 -1.8048 -1.2453 0.0000 C 0 0 -1.0881 -1.6548 0.0000 C 0 0 -0.5181 -1.3220 0.0000 O 0 0 -1.0839 -2.4802 0.0000 N 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 3.1553 -3.2857 0.0000 C 0 0 3.6141 -2.6032 0.0000 C 0 0 4.4372 -2.6600 0.0000 C 0 0 4.7995 -3.4012 0.0000 C 0 0 4.3388 -4.0855 0.0000 C 0 0 4.6287 -4.6785 0.0000 Cl 0 0 3.5158 -4.0288 0.0000 C 0 0 -3.2376 -0.4274 0.0000 C 0 0 -3.9547 -0.0196 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 15 19 1 0 19 20 1 0 12 20 2 0 17 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 21 27 1 0 6 28 1 0 28 29 2 0 3 29 1 0 M END > 8254984 > 2 $$$$ SciTegic03261213302D 30 33 0 0 0 0 999 V2000 5.9038 -4.1054 0.0000 C 0 0 5.6209 -3.5091 0.0000 O 0 0 4.7983 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0862 -2.4833 0.0000 N 0 0 -1.0926 -1.6578 0.0000 C 0 0 -0.5236 -1.3236 0.0000 O 0 0 -1.8105 -1.2503 0.0000 C 0 0 -2.5211 -1.6693 0.0000 C 0 0 -3.2393 -1.2635 0.0000 C 0 0 -3.2470 -0.4385 0.0000 C 0 0 -2.5363 -0.0195 0.0000 C 0 0 -1.8181 -0.4253 0.0000 C 0 0 -1.2496 -0.0900 0.0000 C 0 0 -2.5456 0.8059 0.0000 N 0 3 -3.1207 1.1299 0.0000 O 0 0 -1.9778 1.1422 0.0000 O 0 5 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 23 24 1 0 22 25 1 0 25 26 2 0 25 27 1 0 14 28 2 0 28 29 1 0 11 29 1 0 29 30 2 0 9 30 1 0 M CHG 2 25 1 27 -1 M END > 8255092 > 2 $$$$ SciTegic03261213302D 27 31 0 0 0 0 999 V2000 3.2964 -11.2673 0.0000 C 0 0 3.2740 -10.6077 0.0000 C 0 0 3.9740 -10.1703 0.0000 O 0 0 3.9458 -9.3453 0.0000 C 0 0 4.6448 -8.9073 0.0000 C 0 0 4.6150 -8.0828 0.0000 C 0 0 3.8882 -7.6981 0.0000 C 0 0 3.1870 -8.1345 0.0000 C 0 0 3.2169 -8.9589 0.0000 C 0 0 3.7994 -6.8775 0.0000 C 0 0 3.0757 -6.4683 0.0000 N 0 0 3.2513 -5.6533 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.5308 -4.3571 0.0000 N 0 0 4.2342 -4.7752 0.0000 N 0 0 4.0643 -5.5756 0.0000 C 0 0 4.4079 -6.3327 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 4 9 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 13 24 2 0 24 25 1 0 25 26 2 0 12 26 1 0 26 27 1 0 10 27 1 0 M END > 8277019 > 2 $$$$ SciTegic03261213302D 23 26 0 0 0 0 999 V2000 4.5104 -6.0564 0.0000 S 0 0 4.0652 -5.5692 0.0000 C 0 0 4.2308 -4.7611 0.0000 N 0 0 3.5133 -4.3538 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2454 -5.6615 0.0000 N 0 0 2.8345 -6.3758 0.0000 C 0 0 3.2481 -7.0903 0.0000 C 0 0 2.8378 -7.8060 0.0000 C 0 0 3.2525 -8.5192 0.0000 C 0 0 4.0775 -8.5165 0.0000 C 0 0 4.4878 -7.8008 0.0000 C 0 0 4.0731 -7.0877 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 5 16 1 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 18 23 1 0 M END > 8277889 > 2 $$$$ SciTegic03261213302D 18 20 0 0 0 0 999 V2000 2.1716 -6.3728 0.0000 C 0 0 2.8316 -6.3741 0.0000 C 0 0 3.2453 -5.6615 0.0000 N 0 0 4.0651 -5.5692 0.0000 C 0 0 4.5103 -6.0564 0.0000 S 0 0 4.2308 -4.7611 0.0000 N 0 0 3.5133 -4.3538 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 M END > 8277895 > 2 $$$$ SciTegic03261213302D 22 25 0 0 0 0 999 V2000 4.5104 -6.0565 0.0000 S 0 0 4.0652 -5.5692 0.0000 C 0 0 4.2309 -4.7611 0.0000 N 0 0 3.5134 -4.3538 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.2454 -5.6616 0.0000 N 0 0 2.8336 -6.3769 0.0000 C 0 0 2.0142 -6.4428 0.0000 C 0 0 1.6607 -7.1883 0.0000 C 0 0 2.1296 -7.8671 0.0000 C 0 0 2.9519 -7.8004 0.0000 C 0 0 3.3054 -7.0550 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 5 16 1 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 17 22 1 0 M END > 8277897 > 2 $$$$ SciTegic03261213302D 19 21 0 0 0 0 999 V2000 1.6744 -6.9414 0.0000 C 0 0 2.0056 -6.3709 0.0000 C 0 0 2.8306 -6.3725 0.0000 C 0 0 3.2441 -5.6603 0.0000 N 0 0 4.0635 -5.5680 0.0000 C 0 0 4.5085 -6.0550 0.0000 S 0 0 4.2291 -4.7603 0.0000 N 0 0 3.5120 -4.3532 0.0000 N 0 0 2.9150 -4.9119 0.0000 C 0 0 2.1072 -4.7446 0.0000 C 0 0 1.8481 -3.9628 0.0000 N 0 0 2.3292 -3.2914 0.0000 N 0 0 1.8484 -2.6398 0.0000 N 0 0 1.0665 -2.8903 0.0000 C 0 0 0.3551 -2.4692 0.0000 C 0 0 -0.3666 -2.8899 0.0000 C 0 0 -0.3668 -3.7117 0.0000 C 0 0 0.3547 -4.1328 0.0000 C 0 0 1.0663 -3.7121 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 M END > 8277899 > 2 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 2.1534 -9.1562 0.0000 C 0 0 1.7775 -8.6136 0.0000 O 0 0 2.1296 -7.8671 0.0000 C 0 0 1.6607 -7.1883 0.0000 C 0 0 2.0142 -6.4428 0.0000 C 0 0 2.8336 -6.3769 0.0000 C 0 0 3.3054 -7.0550 0.0000 C 0 0 2.9519 -7.8004 0.0000 C 0 0 3.2454 -5.6616 0.0000 N 0 0 4.0652 -5.5692 0.0000 C 0 0 4.5104 -6.0565 0.0000 S 0 0 4.2309 -4.7611 0.0000 N 0 0 3.5134 -4.3538 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 3 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 9 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 8277901 > 2 $$$$ SciTegic03261213302D 23 26 0 0 0 0 999 V2000 1.8468 -8.4635 0.0000 F 0 0 2.1296 -7.8671 0.0000 C 0 0 1.6607 -7.1883 0.0000 C 0 0 2.0142 -6.4429 0.0000 C 0 0 2.8337 -6.3770 0.0000 C 0 0 3.3054 -7.0551 0.0000 C 0 0 2.9520 -7.8005 0.0000 C 0 0 3.2454 -5.6616 0.0000 N 0 0 4.0653 -5.5693 0.0000 C 0 0 4.5105 -6.0565 0.0000 S 0 0 4.2309 -4.7611 0.0000 N 0 0 3.5134 -4.3538 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 8277903 > 2 $$$$ SciTegic03261213302D 23 26 0 0 0 0 999 V2000 1.8468 -8.4635 0.0000 Cl 0 0 2.1296 -7.8671 0.0000 C 0 0 1.6607 -7.1883 0.0000 C 0 0 2.0142 -6.4429 0.0000 C 0 0 2.8337 -6.3770 0.0000 C 0 0 3.3054 -7.0551 0.0000 C 0 0 2.9520 -7.8005 0.0000 C 0 0 3.2454 -5.6616 0.0000 N 0 0 4.0653 -5.5693 0.0000 C 0 0 4.5105 -6.0565 0.0000 S 0 0 4.2309 -4.7611 0.0000 N 0 0 3.5134 -4.3538 0.0000 N 0 0 2.9161 -4.9128 0.0000 C 0 0 2.1078 -4.7454 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 8277905 > 2 $$$$ SciTegic03261213302D 23 26 0 0 0 0 999 V2000 5.5444 -6.0393 0.0000 O 0 0 5.3354 -5.4138 0.0000 C 0 0 5.7729 -4.9201 0.0000 O 0 0 4.5270 -5.2491 0.0000 C 0 0 3.9792 -5.8654 0.0000 C 0 0 3.1716 -5.6992 0.0000 C 0 0 2.9117 -4.9167 0.0000 C 0 0 2.1039 -4.7487 0.0000 C 0 0 1.8455 -3.9667 0.0000 N 0 0 2.3256 -3.2984 0.0000 N 0 0 1.8440 -2.6312 0.0000 N 0 0 1.0629 -2.8858 0.0000 C 0 0 0.3479 -2.4726 0.0000 C 0 0 -0.3528 -2.8874 0.0000 C 0 0 -1.0745 -2.4742 0.0000 C 0 0 -1.7886 -2.8890 0.0000 C 0 0 -1.7877 -3.7171 0.0000 C 0 0 -1.0726 -4.1303 0.0000 C 0 0 -0.3519 -3.7155 0.0000 C 0 0 0.3498 -4.1287 0.0000 C 0 0 1.0638 -3.7139 0.0000 C 0 0 3.4595 -4.3004 0.0000 C 0 0 4.2671 -4.4666 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 19 20 1 0 20 21 2 0 9 21 1 0 12 21 1 0 7 22 1 0 22 23 2 0 4 23 1 0 M END > 8290656 > 2 $$$$ SciTegic03261213302D 28 32 0 0 1 0 999 V2000 6.1480 -3.6139 0.0000 C 0 0 5.6979 -4.1260 0.0000 C 0 0 4.9026 -3.9628 0.0000 C 0 0 4.3669 -4.5540 0.0000 C 0 0 4.6201 -5.3392 0.0000 C 0 0 5.4154 -5.5024 0.0000 C 0 0 5.9574 -4.8805 0.0000 C 0 0 5.1349 -6.8687 0.0000 C 0 0 5.3902 -7.6437 0.0000 C 0 0 4.8482 -8.2655 0.0000 C 0 0 4.0529 -8.1023 0.0000 C 0 0 3.7997 -7.3172 0.0000 C 0 0 3.1322 -7.1780 0.0000 O 0 0 4.3396 -6.7055 0.0000 C 0 0 4.0822 -5.9407 0.0000 N 0 0 3.2469 -5.7674 0.0000 C 0 0 2.9789 -4.9580 0.0000 C 0 0 3.4324 -4.4489 0.0000 O 0 0 2.1440 -4.7847 0.0000 C 0 0 1.8760 -3.9752 0.0000 N 0 0 2.3775 -3.2936 0.0000 N 0 0 1.8810 -2.6199 0.0000 N 0 0 1.0727 -2.8780 0.0000 C 0 0 0.3378 -2.4421 0.0000 C 0 0 -0.4085 -2.8764 0.0000 C 0 0 -0.4094 -3.7259 0.0000 C 0 0 0.3359 -4.1617 0.0000 C 0 0 1.0719 -3.7274 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 8 14 2 0 14 15 1 0 5 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 23 28 1 0 M END > 9869856 > 2 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 4.7118 -3.9772 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 5.1751 -5.3881 0.0000 Cl 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 3.2583 -3.6731 0.0000 Cl 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 2 8 1 0 8 9 1 0 7 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 9952548 > 2 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 4.7118 -3.9772 0.0000 Br 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.7315 -6.1906 0.0000 Br 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 2 8 1 0 7 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 9976577 > 2 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 8.4918 -4.0307 0.0000 C 0 0 8.0524 -4.5231 0.0000 C 0 0 7.2442 -4.3557 0.0000 C 0 0 6.6948 -4.9716 0.0000 C 0 0 5.8865 -4.8042 0.0000 C 0 0 5.3371 -5.4201 0.0000 O 0 0 4.5288 -5.2527 0.0000 C 0 0 3.9787 -5.8675 0.0000 C 0 0 3.1714 -5.6986 0.0000 C 0 0 2.9139 -4.9148 0.0000 C 0 0 3.4640 -4.3000 0.0000 C 0 0 4.2714 -4.4690 0.0000 C 0 0 2.1061 -4.7457 0.0000 S 0 0 1.6662 -5.2378 0.0000 O 0 0 2.3120 -5.3727 0.0000 O 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4689 0.0000 C 0 0 -0.3672 -2.8898 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1331 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 7 12 1 0 10 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 9998946 > 2 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 3.5928 -9.2930 0.0000 C 0 0 3.3882 -8.6656 0.0000 C 0 0 3.9394 -8.0513 0.0000 C 0 0 3.6835 -7.2666 0.0000 C 0 0 4.2347 -6.6522 0.0000 O 0 0 3.9787 -5.8675 0.0000 C 0 0 3.1714 -5.6986 0.0000 C 0 0 2.9139 -4.9148 0.0000 C 0 0 3.4640 -4.3000 0.0000 C 0 0 4.2714 -4.4690 0.0000 C 0 0 4.5288 -5.2527 0.0000 C 0 0 5.1748 -5.3878 0.0000 Cl 0 0 2.1061 -4.7457 0.0000 S 0 0 1.6662 -5.2378 0.0000 O 0 0 2.3120 -5.3727 0.0000 O 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8488 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4689 0.0000 C 0 0 -0.3672 -2.8898 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1331 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 6 11 1 0 11 12 1 0 8 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 9999084 > 2 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 3.9444 -1.6249 0.0000 C 0 0 3.5037 -2.1162 0.0000 C 0 0 3.7595 -2.9010 0.0000 C 0 0 3.2083 -3.5153 0.0000 O 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 5.1751 -5.3881 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 4.1850 -6.4948 0.0000 Cl 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 5 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 9999210 > 2 $$$$ SciTegic03261213302D 16 18 0 0 0 0 999 V2000 3.3374 -2.0359 0.0000 N 0 0 3.6213 -2.6317 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 4.7983 -3.4420 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 3.5081 -4.0562 0.0000 C 0 0 3.1554 -3.3092 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 10 15 1 0 15 16 2 0 8 16 1 0 M END > 10230822 > 2 $$$$ SciTegic03261213302D 17 19 0 0 0 0 999 V2000 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 3 11 1 0 6 11 1 0 1 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 12 17 1 0 M END > 12824006 > 2 $$$$ SciTegic03261213302D 22 25 0 0 0 0 999 V2000 3.3496 -4.4174 0.0000 O 0 0 2.9116 -4.9092 0.0000 C 0 0 2.1052 -4.7422 0.0000 C 0 0 1.8464 -3.9617 0.0000 N 0 0 2.3269 -3.2914 0.0000 N 0 0 1.8468 -2.6409 0.0000 N 0 0 1.0663 -2.8910 0.0000 C 0 0 0.3560 -2.4706 0.0000 C 0 0 -0.3645 -2.8906 0.0000 C 0 0 -0.3647 -3.7110 0.0000 C 0 0 0.3556 -4.1314 0.0000 C 0 0 1.0661 -3.7114 0.0000 C 0 0 3.1709 -5.6910 0.0000 N 0 0 3.9773 -5.8580 0.0000 C 0 0 4.2322 -6.6386 0.0000 C 0 0 5.0476 -6.8140 0.0000 C 0 0 5.5921 -6.1937 0.0000 C 0 0 6.4116 -6.1888 0.0000 O 0 0 6.6596 -5.4023 0.0000 C 0 0 6.0010 -4.9336 0.0000 O 0 0 5.3370 -5.4139 0.0000 C 0 0 4.5312 -5.2355 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 4 12 1 0 7 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 17 21 1 0 21 22 2 0 14 22 1 0 M END > 13526381 > 2 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 5.1751 -5.3881 0.0000 Cl 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 3.2583 -3.6731 0.0000 Cl 0 0 4.2717 -4.4691 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 2 8 1 0 5 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 13736496 > 2 $$$$ SciTegic03261213302D 19 21 0 0 0 0 999 V2000 3.8980 -7.8904 0.0000 Cl 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 2.4442 -7.5873 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 16 1 0 11 16 1 0 5 17 1 0 17 18 2 0 2 18 1 0 18 19 1 0 M END > 13737213 > 2 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 3.6491 -3.0241 0.0000 C 0 0 3.2083 -3.5153 0.0000 O 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 5.1751 -5.3881 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 4.1850 -6.4948 0.0000 Br 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 3 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 13738595 > 2 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 3.2583 -3.6731 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 5.1751 -5.3881 0.0000 Cl 0 0 3.9790 -5.8677 0.0000 C 0 0 4.1850 -6.4948 0.0000 Cl 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 2 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 13738607 > 2 $$$$ SciTegic03261213302D 19 21 0 0 0 0 999 V2000 3.8980 -7.8904 0.0000 C 0 0 3.6916 -7.2636 0.0000 C 0 0 4.2413 -6.6483 0.0000 C 0 0 3.9833 -5.8647 0.0000 C 0 0 3.1758 -5.6962 0.0000 C 0 0 2.6260 -6.3115 0.0000 C 0 0 2.8840 -7.0951 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 M END > 22057209 > 2 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 -0.9379 -4.0433 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1326 0.0000 C 0 0 1.8503 -3.9584 0.0000 N 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8471 -2.6348 0.0000 N 0 0 2.1029 -1.8514 0.0000 S 0 0 1.6619 -1.3604 0.0000 O 0 0 1.4572 -1.9877 0.0000 O 0 0 2.9105 -1.6805 0.0000 C 0 0 3.1662 -0.8962 0.0000 C 0 0 3.9733 -0.7254 0.0000 C 0 0 4.5248 -1.3390 0.0000 C 0 0 4.2691 -2.1234 0.0000 C 0 0 3.4619 -2.2942 0.0000 C 0 0 5.3324 -1.1681 0.0000 C 0 0 5.5372 -0.5408 0.0000 C 0 0 5.7734 -1.6592 0.0000 C 0 0 5.9781 -1.0318 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 14 19 1 0 17 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 M END > 22696973 > 2 $$$$ SciTegic03261213302D 18 21 0 0 0 0 999 V2000 2.8096 -7.3508 0.0000 C 0 0 3.5682 -7.0395 0.0000 C 0 0 3.6834 -6.2140 0.0000 C 0 0 3.0252 -5.7165 0.0000 C 0 0 2.9605 -4.8998 0.0000 N 0 0 2.1583 -4.7102 0.0000 C 0 0 1.7391 -5.4010 0.0000 N 0 0 2.2666 -6.0278 0.0000 C 0 0 2.1477 -6.8442 0.0000 C 0 0 1.8403 -3.9508 0.0000 N 0 0 2.3269 -3.2940 0.0000 N 0 0 1.8475 -2.6434 0.0000 N 0 0 1.0671 -2.8927 0.0000 C 0 0 0.3575 -2.4718 0.0000 C 0 0 -0.3630 -2.8913 0.0000 C 0 0 -0.3637 -3.7113 0.0000 C 0 0 0.3559 -4.1321 0.0000 C 0 0 1.0664 -3.7127 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 4 8 1 0 8 9 2 0 1 9 1 0 6 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 18 1 0 13 18 1 0 M END > 24711367 > 2 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 4.1850 -6.4948 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 5.1751 -5.3881 0.0000 F 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 4 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 25574721 > 2 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 7.2248 0.8071 0.0000 C 0 0 6.8917 0.2374 0.0000 C 0 0 7.3004 -0.4793 0.0000 C 0 0 6.8840 -1.1915 0.0000 C 0 0 6.0590 -1.1871 0.0000 C 0 0 5.6410 -1.8988 0.0000 C 0 0 4.8156 -1.8931 0.0000 N 0 0 4.3975 -2.6049 0.0000 N 0 0 3.5721 -2.5992 0.0000 C 0 0 3.2462 -2.0253 0.0000 O 0 0 3.1541 -3.3109 0.0000 C 0 0 2.3299 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 5.6505 -0.4704 0.0000 C 0 0 6.0668 0.2419 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 14 19 1 0 19 20 2 0 12 20 1 0 5 21 1 0 21 22 2 0 2 22 1 0 M END > 26496242 > 2 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 3.3550 -4.4198 0.0000 C 0 0 2.9160 -4.9127 0.0000 C 0 0 3.1758 -5.6962 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 4.2438 -6.6472 0.0000 C 0 0 3.8048 -7.1401 0.0000 O 0 0 5.0520 -6.8146 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 6.8458 -5.8695 0.0000 Br 0 0 5.5997 -6.1975 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 7 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 26515469 > 2 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 5.9746 -1.3294 0.0000 C 0 0 5.6410 -1.8988 0.0000 C 0 0 4.8155 -1.8932 0.0000 N 0 0 4.3975 -2.6049 0.0000 N 0 0 3.5721 -2.5993 0.0000 C 0 0 3.2462 -2.0253 0.0000 O 0 0 3.1540 -3.3110 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9583 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3663 -3.7132 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 0.3526 -2.4680 0.0000 C 0 0 1.0656 -2.8874 0.0000 C 0 0 1.8470 -2.6348 0.0000 N 0 0 6.0492 -2.6162 0.0000 C 0 0 6.8742 -2.6230 0.0000 C 0 0 7.2808 -3.3409 0.0000 C 0 0 6.8623 -4.0519 0.0000 C 0 0 7.1876 -4.6262 0.0000 F 0 0 6.0374 -4.0451 0.0000 C 0 0 5.6309 -3.3272 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 10 15 1 0 15 16 2 0 8 16 1 0 2 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 17 23 1 0 M END > 26615434 > 2 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 4.8901 -6.7804 0.0000 C 0 0 4.2437 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1757 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1077 -4.7453 0.0000 C 0 0 1.8485 -3.9632 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8488 -2.6395 0.0000 N 0 0 1.0667 -2.8900 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7120 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.6954 -7.2642 0.0000 C 0 0 3.9537 -8.0476 0.0000 C 0 0 3.4044 -8.6632 0.0000 C 0 0 2.5967 -8.4952 0.0000 C 0 0 2.3383 -7.7118 0.0000 C 0 0 1.6922 -7.5774 0.0000 O 0 0 2.8876 -7.0963 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 16 1 0 11 16 1 0 2 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 17 23 1 0 M END > 26763248 > 2 $$$$ SciTegic03261213302D 24 27 0 0 0 0 999 V2000 1.6825 -7.4276 0.0000 C 0 0 1.4273 -6.8189 0.0000 C 0 0 1.9266 -6.1617 0.0000 N 0 0 2.7448 -6.2669 0.0000 C 0 0 3.2451 -5.6110 0.0000 C 0 0 2.9272 -4.8497 0.0000 N 0 0 2.1077 -4.7469 0.0000 C 0 0 1.6086 -5.4004 0.0000 C 0 0 0.7898 -5.2957 0.0000 N 0 0 0.2893 -5.9522 0.0000 C 0 0 -0.5292 -5.8487 0.0000 C 0 0 -1.0280 -6.5058 0.0000 C 0 0 -0.7084 -7.2664 0.0000 C 0 0 0.1101 -7.3698 0.0000 C 0 0 0.6089 -6.7127 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 3 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 15 1 0 7 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 16 24 1 0 19 24 1 0 M END > 26763672 > 2 $$$$ SciTegic03261213302D 29 33 0 0 0 0 999 V2000 -0.5199 -1.3183 0.0000 O 0 0 -1.0908 -1.6517 0.0000 C 0 0 -1.0866 -2.4787 0.0000 N 0 0 -0.3685 -2.8890 0.0000 C 0 0 -0.3685 -3.7128 0.0000 C 0 0 0.3547 -4.1348 0.0000 C 0 0 1.0681 -3.7130 0.0000 C 0 0 1.8516 -3.9642 0.0000 N 0 0 2.3226 -3.2920 0.0000 N 0 0 1.8519 -2.6381 0.0000 N 0 0 1.0681 -2.8892 0.0000 C 0 0 0.3549 -2.4671 0.0000 C 0 0 3.1495 -3.2846 0.0000 C 0 0 3.5577 -2.5577 0.0000 C 0 0 4.3827 -2.5528 0.0000 C 0 0 4.7996 -3.2747 0.0000 C 0 0 4.3913 -3.9915 0.0000 C 0 0 4.8082 -4.7034 0.0000 C 0 0 4.3999 -5.4203 0.0000 C 0 0 3.5749 -5.4253 0.0000 C 0 0 3.1580 -4.7133 0.0000 C 0 0 3.5663 -3.9965 0.0000 C 0 0 -1.8089 -1.2415 0.0000 C 0 0 -1.8133 -0.4146 0.0000 C 0 0 -2.5314 -0.0044 0.0000 C 0 0 -2.6128 0.8111 0.0000 O 0 0 -3.4225 0.9775 0.0000 C 0 0 -3.8309 0.2590 0.0000 C 0 0 -3.2738 -0.3516 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 7 11 1 0 11 12 1 0 4 12 2 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 13 22 1 0 17 22 1 0 2 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 25 29 2 0 M END > 26771334 > 2 $$$$ SciTegic03261213302D 25 27 0 0 0 0 999 V2000 7.0300 -8.6772 0.0000 C 0 0 6.3832 -8.5456 0.0000 O 0 0 6.1209 -7.7629 0.0000 C 0 0 6.6684 -7.1458 0.0000 C 0 0 6.4078 -6.3632 0.0000 C 0 0 6.8458 -5.8695 0.0000 Br 0 0 5.5997 -6.1975 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2438 -6.6472 0.0000 C 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 N 0 0 2.9160 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 5.3127 -7.5972 0.0000 C 0 0 4.8746 -8.0909 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 8 24 2 0 3 24 1 0 24 25 1 0 M END > 26780178 > 2 $$$$ SciTegic03261213302D 27 29 0 0 0 0 999 V2000 6.5590 -7.2744 0.0000 O 0 0 6.1192 -7.7665 0.0000 C 0 0 5.3116 -7.5980 0.0000 C 0 0 5.0520 -6.8146 0.0000 C 0 0 4.2437 -6.6471 0.0000 N 0 0 3.9840 -5.8636 0.0000 N 0 0 3.1758 -5.6962 0.0000 C 0 0 2.7369 -6.1891 0.0000 O 0 0 2.9160 -4.9127 0.0000 C 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.7620 -8.2133 0.0000 C 0 0 5.0199 -8.9969 0.0000 C 0 0 4.5802 -9.4891 0.0000 Br 0 0 5.8275 -9.1653 0.0000 C 0 0 6.3771 -8.5502 0.0000 C 0 0 7.1849 -8.7203 0.0000 N 0 3 7.3903 -9.3475 0.0000 O 0 0 7.6255 -8.2289 0.0000 O 0 5 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 11 19 1 0 14 19 1 0 3 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 2 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 M CHG 2 25 1 27 -1 M END > 26780234 > 2 $$$$ SciTegic03261213302D 26 29 0 0 0 0 999 V2000 5.4561 -3.4943 0.0000 F 0 0 4.7982 -3.4420 0.0000 C 0 0 4.4436 -2.6971 0.0000 C 0 0 3.6213 -2.6317 0.0000 C 0 0 3.1553 -3.3092 0.0000 C 0 0 3.5080 -4.0562 0.0000 C 0 0 4.3304 -4.1215 0.0000 C 0 0 2.3300 -3.3054 0.0000 N 0 0 1.8503 -3.9584 0.0000 N 0 0 1.0675 -3.7096 0.0000 C 0 0 0.3567 -4.1325 0.0000 C 0 0 -0.3664 -3.7131 0.0000 C 0 0 -0.3684 -2.8909 0.0000 C 0 0 -1.0861 -2.4833 0.0000 N 0 0 -1.0925 -1.6579 0.0000 C 0 0 -0.5235 -1.3236 0.0000 O 0 0 -1.8104 -1.2504 0.0000 C 0 0 -1.8168 -0.4249 0.0000 C 0 0 -1.1055 -0.0062 0.0000 C 0 0 -1.0349 0.8087 0.0000 O 0 0 -0.2291 0.9854 0.0000 C 0 0 0.1880 0.2736 0.0000 C 0 0 -0.3601 -0.3430 0.0000 C 0 0 0.3526 -2.4681 0.0000 C 0 0 1.0655 -2.8874 0.0000 C 0 0 1.8471 -2.6348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 19 23 2 0 13 24 2 0 24 25 1 0 10 25 1 0 25 26 2 0 8 26 1 0 M END > 26786620 > 2 $$$$ SciTegic03261213302D 22 24 0 0 0 0 999 V2000 3.5549 -2.2735 0.0000 C 0 0 3.7595 -2.9010 0.0000 C 0 0 3.2083 -3.5153 0.0000 O 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 5.1751 -5.3881 0.0000 Cl 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 4 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 22 1 0 17 22 1 0 M END > 30083257 > 2 $$$$ SciTegic03261213302D 21 23 0 0 0 0 999 V2000 3.6491 -3.0241 0.0000 C 0 0 3.2083 -3.5153 0.0000 O 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 5.1751 -5.3881 0.0000 Br 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 3 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 M END > 30303392 > 2 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 3.2583 -3.6731 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 4.1850 -6.4948 0.0000 Cl 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 2 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 30303522 > 2 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 4.1850 -6.4948 0.0000 C 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 5.1751 -5.3881 0.0000 Cl 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 2 7 1 0 7 8 1 0 4 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 12 20 1 0 15 20 1 0 M END > 30303556 > 2 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 3.8884 -7.8943 0.0000 C 0 0 3.6837 -7.2669 0.0000 C 0 0 4.2350 -6.6525 0.0000 O 0 0 3.9790 -5.8677 0.0000 C 0 0 3.1716 -5.6987 0.0000 C 0 0 2.9141 -4.9150 0.0000 C 0 0 3.4642 -4.3001 0.0000 C 0 0 3.2583 -3.6731 0.0000 C 0 0 4.2717 -4.4691 0.0000 C 0 0 4.5292 -5.2528 0.0000 C 0 0 5.1751 -5.3881 0.0000 C 0 0 2.1062 -4.7459 0.0000 S 0 0 1.6663 -5.2379 0.0000 O 0 0 2.3122 -5.3729 0.0000 O 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1333 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 4 10 1 0 10 11 1 0 6 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 30304514 > 2 $$$$ SciTegic03261213302D 13 14 0 0 0 0 999 V2000 2.0532 -4.5870 0.0000 C 0 0 1.8464 -3.9617 0.0000 N 0 0 2.3269 -3.2914 0.0000 N 0 0 1.8468 -2.6409 0.0000 N 0 0 1.0663 -2.8910 0.0000 C 0 0 0.3560 -2.4706 0.0000 C 0 0 -0.3645 -2.8906 0.0000 C 0 0 -0.3647 -3.7110 0.0000 C 0 0 0.3556 -4.1314 0.0000 C 0 0 1.0661 -3.7114 0.0000 C 0 0 -1.0812 -2.4849 0.0000 N 0 3 -1.6490 -2.8187 0.0000 O 0 0 -1.0867 -1.8264 0.0000 O 0 5 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 5 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 M CHG 2 11 1 13 -1 M END > 30553686 > 2 $$$$ SciTegic03261213302D 13 14 0 0 0 0 999 V2000 -0.9387 -2.5611 0.0000 C 0 0 -0.3668 -2.8898 0.0000 C 0 0 -0.3670 -3.7118 0.0000 C 0 0 0.3546 -4.1329 0.0000 C 0 0 1.0664 -3.7122 0.0000 C 0 0 1.8482 -3.9628 0.0000 N 0 0 2.3294 -3.2914 0.0000 N 0 0 1.8485 -2.6398 0.0000 N 0 0 1.0666 -2.8902 0.0000 C 0 0 0.3550 -2.4691 0.0000 C 0 0 0.3583 -1.6441 0.0000 N 0 3 -0.2115 -1.3116 0.0000 O 0 0 0.9311 -1.3167 0.0000 O 0 5 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 5 9 1 0 9 10 2 0 2 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 M CHG 2 11 1 13 -1 M END > 4317647 > 3 $$$$ SciTegic03261213302D 23 27 0 0 1 0 999 V2000 2.9771 -5.7484 0.0000 C 0 0 2.8993 -4.9207 0.0000 C 0 0 2.1076 -4.7468 0.0000 C 0 0 1.6795 -5.4471 0.0000 N 0 0 2.2078 -6.0700 0.0000 C 0 0 1.7980 -6.7808 0.0000 O 0 0 0.9844 -6.5811 0.0000 C 0 0 0.9256 -5.7650 0.0000 C 0 0 0.2219 -5.3337 0.0000 C 0 0 0.1862 -4.5120 0.0000 C 0 0 -0.5457 -4.1313 0.0000 C 0 0 -1.2413 -4.5747 0.0000 C 0 0 -1.2051 -5.3989 0.0000 C 0 0 -0.4733 -5.7796 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3300 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 4 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 9 14 1 0 3 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 23 1 0 18 23 1 0 M END > 4335705 > 3 $$$$ SciTegic03261213302D 20 22 0 0 0 0 999 V2000 2.7369 -6.1891 0.0000 O 0 0 3.1758 -5.6962 0.0000 C 0 0 2.9161 -4.9127 0.0000 N 0 0 2.1078 -4.7453 0.0000 C 0 0 1.6689 -5.2382 0.0000 S 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 3.9840 -5.8636 0.0000 C 0 0 4.2447 -6.6463 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 5.3397 -5.4122 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 6 14 1 0 9 14 1 0 2 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 15 20 1 0 M END > 4913790 > 3 $$$$ SciTegic03261213302D 23 25 0 0 0 0 999 V2000 8.2025 -5.4106 0.0000 C 0 0 7.7652 -5.9049 0.0000 C 0 0 6.9563 -5.7408 0.0000 C 0 0 6.4093 -6.3590 0.0000 C 0 0 5.6004 -6.1949 0.0000 C 0 0 5.0528 -6.8120 0.0000 C 0 0 4.2447 -6.6463 0.0000 C 0 0 3.9840 -5.8635 0.0000 C 0 0 3.1757 -5.6962 0.0000 N 0 0 2.9161 -4.9127 0.0000 C 0 0 3.3550 -4.4198 0.0000 O 0 0 2.1078 -4.7453 0.0000 C 0 0 1.8486 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8489 -2.6395 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4688 0.0000 C 0 0 -0.3673 -2.8897 0.0000 C 0 0 -0.3675 -3.7119 0.0000 C 0 0 0.3544 -4.1332 0.0000 C 0 0 1.0664 -3.7123 0.0000 C 0 0 4.5316 -5.2465 0.0000 C 0 0 5.3397 -5.4121 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 21 1 0 16 21 1 0 8 22 1 0 22 23 2 0 5 23 1 0 M END > 8828089 > 3 $$$$ SciTegic03261213302D 24 26 0 0 0 0 999 V2000 4.1932 -6.4885 0.0000 C 0 0 3.9849 -5.8623 0.0000 O 0 0 3.1765 -5.6958 0.0000 C 0 0 2.7382 -6.1892 0.0000 O 0 0 2.9159 -4.9126 0.0000 C 0 0 2.1077 -4.7452 0.0000 C 0 0 1.8485 -3.9631 0.0000 N 0 0 2.3299 -3.2914 0.0000 N 0 0 1.8487 -2.6396 0.0000 N 0 0 1.0666 -2.8901 0.0000 C 0 0 0.3548 -2.4687 0.0000 C 0 0 -0.3672 -2.8897 0.0000 C 0 0 -0.3674 -3.7119 0.0000 C 0 0 0.3545 -4.1333 0.0000 C 0 0 1.0665 -3.7123 0.0000 C 0 0 3.4655 -4.2967 0.0000 N 0 0 4.2737 -4.4640 0.0000 C 0 0 4.4807 -5.0907 0.0000 O 0 0 4.8232 -3.8481 0.0000 C 0 0 5.6312 -4.0142 0.0000 C 0 0 6.1791 -3.3976 0.0000 C 0 0 5.9190 -2.6147 0.0000 C 0 0 5.1110 -2.4486 0.0000 C 0 0 4.5631 -3.0653 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 15 1 0 10 15 1 0 5 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 19 24 1 0 M END > 27498083 > 3 $$$$ fmcs-1.0/sample_files/cdk2.sdf000644 000770 000024 00000126561 11757300706 016526 0ustar00dalkestaff000000 000000 CHEMBL180341 SciTegic04101215352D 29 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 8 22 2 0 22 23 1 0 23 5 1 0 23 24 2 0 24 2 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 25 1 0 M END > CHEMBL180341 > Oc1ccc2cnc(Nc3ccc(cc3)N4CCOCC4)nc2c1C5CCCC5 > CDK2 $$$$ CHEMBL182011 SciTegic04101215352D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 17 1 0 9 23 2 0 23 24 1 0 24 6 1 0 24 25 2 0 25 3 1 0 25 26 1 0 26 27 1 0 26 28 1 0 M END > CHEMBL182011 > COc1ccc2cnc(Nc3ccc(cc3)N4CCOCC4)nc2c1C(C)C > CDK2 $$$$ CHEMBL361958 SciTegic04101215352D 30 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 17 1 0 9 23 2 0 23 24 1 0 24 6 1 0 24 25 2 0 25 3 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 26 1 0 M END > CHEMBL361958 > COc1ccc2cnc(Nc3ccc(cc3)N4CCOCC4)nc2c1C5CCCC5 > CDK2 $$$$ CHEMBL180993 SciTegic04101215352D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 12 20 1 0 20 21 2 0 21 4 1 0 21 9 1 0 M END > CHEMBL180993 > CC(C)c1c(O)ccc2cnc(Nc3ccccc3)nc12 > CDK2 $$$$ CHEMBL359951 SciTegic04101215352D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 17 1 0 20 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 9 27 2 0 27 28 1 0 28 6 1 0 28 29 2 0 29 3 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 30 1 0 M END > CHEMBL359951 > COc1ccc2cnc(Nc3ccc(cc3)N4CCN(CC4)C(=O)CN)nc2c1C5CCCC5 > CDK2 $$$$ CHEMBL359679 SciTegic04101215352D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 9 17 2 0 17 18 1 0 18 6 1 0 18 19 2 0 19 3 1 0 19 20 1 0 20 21 1 0 20 22 1 0 M END > CHEMBL359679 > COc1ccc2cnc(Nc3ccccc3)nc2c1C(C)C > CDK2 $$$$ CHEMBL183855 SciTegic04101215352D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 18 1 0 10 24 2 0 24 25 1 0 25 7 1 0 25 26 2 0 26 3 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 27 1 0 M END > CHEMBL183855 > COc1cc(C)c2cnc(Nc3ccc(cc3)N4CCNCC4)nc2c1C5CCCC5 > CDK2 $$$$ CHEMBL360250 SciTegic04101215352D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 17 1 0 20 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 9 27 2 0 27 28 1 0 28 6 1 0 28 29 2 0 29 3 1 0 29 30 1 0 30 31 1 0 30 32 1 0 M END > CHEMBL360250 > COc1ccc2cnc(Nc3ccc(cc3)N4CCN(CC4)C(=O)CN)nc2c1C(C)C > CDK2 $$$$ CHEMBL181834 SciTegic04101215352D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 17 1 0 20 23 1 0 23 24 2 0 23 25 1 0 9 26 2 0 26 27 1 0 27 6 1 0 27 28 2 0 28 3 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 29 1 0 M END > CHEMBL181834 > COc1ccc2cnc(Nc3ccc(cc3)N4CCN(CC4)C(=O)C)nc2c1C5CCCC5 > CDK2 $$$$ CHEMBL182843 SciTegic04101215352D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 14 21 1 0 21 22 1 0 21 23 2 0 23 11 1 0 9 24 2 0 24 25 1 0 25 6 1 0 25 26 2 0 26 3 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 27 1 0 M END > CHEMBL182843 > COc1ccc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2c1C5CCCC5 > CDK2 $$$$ CHEMBL361621 SciTegic04101215352D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 17 1 0 9 23 2 0 23 24 1 0 24 6 1 0 24 25 2 0 25 3 1 0 25 26 1 0 26 27 1 0 26 28 1 0 M END > CHEMBL361621 > COc1ccc2cnc(Nc3ccc(cc3)N4CCCCC4)nc2c1C(C)C > CDK2 $$$$ CHEMBL183200 SciTegic04101215352D 30 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 7 1 0 6 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 22 1 0 14 28 2 0 28 29 1 0 29 30 2 0 30 2 1 0 30 12 1 0 M END > CHEMBL183200 > Cc1cc(O)c(C2CCCC2)c3nc(Nc4ccc(cc4)N5CCNCC5)ncc13 > CDK2 $$$$ CHEMBL183269 SciTegic04101215352D 30 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 17 1 0 9 23 2 0 23 24 1 0 24 6 1 0 24 25 2 0 25 3 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 26 1 0 M END > CHEMBL183269 > COc1ccc2cnc(Nc3ccc(cc3)N4CCCCC4)nc2c1C5CCCC5 > CDK2 $$$$ CHEMBL361769 SciTegic04101215352D 29 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 17 1 0 9 22 2 0 22 23 1 0 23 6 1 0 23 24 2 0 24 3 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 25 1 0 M END > CHEMBL361769 > COc1ccc2cnc(Nc3ccc(cc3)N4CCCC4)nc2c1C5CCCC5 > CDK2 $$$$ CHEMBL183511 SciTegic04101215352D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 17 1 0 9 23 2 0 23 24 1 0 24 6 1 0 24 25 2 0 25 3 1 0 25 26 1 0 26 27 1 0 26 28 1 0 M END > CHEMBL183511 > COc1ccc2cnc(Nc3ccc(cc3)N4CCC(N)C4)nc2c1C(C)C > CDK2 $$$$ CHEMBL180431 SciTegic04101215352D 30 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 17 1 0 9 23 2 0 23 24 1 0 24 6 1 0 24 25 2 0 25 3 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 26 1 0 M END > CHEMBL180431 > COc1ccc2cnc(Nc3ccc(cc3)N4CCNCC4)nc2c1C5CCCC5 > CDK2 $$$$ CHEMBL182498 SciTegic04101215352D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 14 21 1 0 21 22 1 0 21 23 2 0 23 11 1 0 9 24 2 0 24 25 1 0 25 6 1 0 25 26 2 0 26 3 1 0 26 27 1 0 27 28 1 0 27 29 1 0 M END > CHEMBL182498 > COc1ccc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2c1C(C)C > CDK2 $$$$ CHEMBL182325 SciTegic04101215352D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 17 1 0 20 23 1 0 23 24 2 0 23 25 1 0 9 26 2 0 26 27 1 0 27 6 1 0 27 28 2 0 28 3 1 0 28 29 1 0 29 30 1 0 29 31 1 0 M END > CHEMBL182325 > COc1ccc2cnc(Nc3ccc(cc3)N4CCN(CC4)C(=O)C)nc2c1C(C)C > CDK2 $$$$ CHEMBL181803 SciTegic04101215352D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 17 1 0 9 22 2 0 22 23 1 0 23 6 1 0 23 24 2 0 24 3 1 0 24 25 1 0 25 26 1 0 25 27 1 0 M END > CHEMBL181803 > COc1ccc2cnc(Nc3ccc(cc3)N4CCCC4)nc2c1C(C)C > CDK2 $$$$ CHEMBL183455 SciTegic04101215352D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 9 17 2 0 17 18 1 0 18 6 1 0 18 19 2 0 19 3 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 20 1 0 M END > CHEMBL183455 > COc1ccc2cnc(Nc3ccccc3)nc2c1C4CCCC4 > CDK2 $$$$ CHEMBL181416 SciTegic04101215352D 30 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 17 1 0 9 23 2 0 23 24 1 0 24 6 1 0 24 25 2 0 25 3 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 26 1 0 M END > CHEMBL181416 > COc1ccc2cnc(Nc3ccc(cc3)N4CCC(N)C4)nc2c1C5CCCC5 > CDK2 $$$$ CHEMBL181323 SciTegic04101215352D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 18 1 0 21 24 1 0 24 25 2 0 24 26 1 0 10 27 2 0 27 28 1 0 28 7 1 0 28 29 2 0 29 3 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 30 1 0 M END > CHEMBL181323 > COc1cc(C)c2cnc(Nc3ccc(cc3)N4CCN(CC4)C(=O)C)nc2c1C5CCCC5 > CDK2 $$$$ CHEMBL360342 SciTegic04101215352D 29 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 8 22 2 0 22 23 1 0 23 5 1 0 23 24 2 0 24 2 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 25 1 0 M END > CHEMBL360342 > Oc1ccc2cnc(Nc3ccc(cc3)N4CCNCC4)nc2c1C5CCCC5 > CDK2 $$$$ CHEMBL361987 SciTegic04101215352D 30 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 14 1 0 13 20 1 0 20 21 1 0 20 22 2 0 22 10 1 0 8 23 2 0 23 24 1 0 24 5 1 0 24 25 2 0 25 2 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 26 1 0 M END > CHEMBL361987 > Oc1ccc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2c1C5CCCC5 > CDK2 $$$$ CHEMBL182641 SciTegic04101215352D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 17 1 0 9 23 2 0 23 24 1 0 24 6 1 0 24 25 2 0 25 3 1 0 25 26 1 0 26 27 1 0 26 28 1 0 M END > CHEMBL182641 > COc1ccc2cnc(Nc3ccc(cc3)N4CCNCC4)nc2c1C(C)C > CDK2 $$$$ fmcs-1.0/sample_files/cox2.sdf000644 000770 000024 00000512670 11757300706 016556 0ustar00dalkestaff000000 000000 CHEMBL43616 SciTegic04101215352D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 22 16 1 0 13 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > CHEMBL43616 > CS(=O)(=O)c1ccc(cc1)n2cc(nc2c3cccc(Br)c3)C(F)(F)F > COX2 $$$$ CHEMBL43933 SciTegic04101215352D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 6 17 1 0 17 18 2 0 18 4 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 19 1 0 M END > CHEMBL43933 > CSCc1cn(c2ccc(cc2)S(=O)(=O)C)c(n1)c3ccc(Cl)cc3 > COX2 $$$$ CHEMBL42398 SciTegic04101215352D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 8 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 2 0 19 21 2 0 19 22 1 0 10 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > CHEMBL42398 > Cc1cccc(c1)c2nc(cn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F > COX2 $$$$ CHEMBL43103 SciTegic04101215352D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 9 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 11 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > CHEMBL43103 > CNc1ccc(cc1)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL441236 SciTegic04101215352D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 16 1 0 13 23 1 0 23 24 2 0 24 11 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 31 25 1 0 M END > CHEMBL441236 > CS(=O)(=O)c1ccc(cc1)n2cc(COc3ccc(Cl)cc3)nc2c4ccc(Cl)cc4 > COX2 $$$$ CHEMBL416989 SciTegic04101215352D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 9 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 11 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > CHEMBL416989 > CSc1cccc(c1)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL371849 SciTegic04101215352D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 9 1 0 17 12 1 0 10 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 M END > CHEMBL371849 > COc1ccccc1n2c(nc3ccccc23)c4ccc(cc4)S(=O)(=O)N > COX2 $$$$ CHEMBL42674 SciTegic04101215352D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 6 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 12 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 M END > CHEMBL42674 > CSc1ccc(cc1Cl)c2nc(cn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F > COX2 $$$$ CHEMBL290945 SciTegic04101215352D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 4 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 9 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 11 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > CHEMBL290945 > Cc1cc(ccc1Cl)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL298313 SciTegic04101215352D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 6 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 12 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 M END > CHEMBL298313 > COc1ccc(cc1Cl)c2nc(cn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F > COX2 $$$$ CHEMBL43282 SciTegic04101215352D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 22 16 1 0 13 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > CHEMBL43282 > CS(=O)(=O)c1ccc(cc1)n2cc(nc2c3cccc(F)c3)C(F)(F)F > COX2 $$$$ CHEMBL44829 SciTegic04101215352D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 12 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 M END > CHEMBL44829 > CN(C)c1cccc(c1)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL45139 SciTegic04101215352D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 9 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 11 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > CHEMBL45139 > COc1ccccc1c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL297799 SciTegic04101215352D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 4 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 9 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 11 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > CHEMBL297799 > Cc1cc(ccc1F)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL264300 SciTegic04101215352D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 9 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 11 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > CHEMBL264300 > COc1ccc(cc1)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL298269 SciTegic04101215352D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 22 16 1 0 13 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > CHEMBL298269 > NS(=O)(=O)c1ccc(cc1)n2cc(nc2c3cccc(Cl)c3)C(F)(F)F > COX2 $$$$ CHEMBL46637 SciTegic04101215352D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 M END > CHEMBL46637 > CS(=O)(=O)c1ccc(cc1)n2ccnc2c3ccccc3 > COX2 $$$$ CHEMBL296662 SciTegic04101215352D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 6 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 12 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 M END > CHEMBL296662 > COc1ccc(cc1F)c2nc(cn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F > COX2 $$$$ CHEMBL415895 SciTegic04101215352D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 16 1 0 13 23 1 0 23 24 3 0 M END > CHEMBL415895 > CS(=O)(=O)c1ccc(cc1)n2cc(nc2c3ccc(Cl)cc3)C#N > COX2 $$$$ CHEMBL296515 SciTegic04101215352D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 13 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 M END > CHEMBL296515 > CS(=O)(=O)c1ccc(cc1)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL42074 SciTegic04101215352D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 3 1 0 9 10 1 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 13 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 M END > CHEMBL42074 > COc1cc(C)c(cc1C)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL42561 SciTegic04101215352D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 8 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 2 0 19 21 2 0 19 22 1 0 10 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > CHEMBL42561 > Cc1ccc(cc1)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL46712 SciTegic04101215352D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 8 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 2 0 19 21 2 0 19 22 1 0 10 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > CHEMBL46712 > Cc1cccc(c1)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL196263 SciTegic04101215352D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 8 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 19 20 1 0 10 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 27 21 1 0 27 28 1 0 M END > CHEMBL196263 > Oc1ccc(cc1)n2cc(nc2c3ccc(O)cc3Cl)c4ccc(O)cc4Cl > COX2 $$$$ CHEMBL43645 SciTegic04101215352D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 13 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > CHEMBL43645 > CS(=O)(=O)c1ccc(cc1)n2cc(nc2c3ccccc3F)C(F)(F)F > COX2 $$$$ CHEMBL45197 SciTegic04101215352D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 9 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 11 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > CHEMBL45197 > CSc1ccc(cc1)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL296984 SciTegic04101215352D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 13 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 M END > CHEMBL296984 > NS(=O)(=O)c1ccc(cc1)n2cc(nc2c3ccccc3)C(F)(F)F > COX2 $$$$ CHEMBL298084 SciTegic04101215352D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 16 1 0 13 23 1 0 23 24 2 0 24 11 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 31 25 1 0 M END > CHEMBL298084 > CS(=O)(=O)c1ccc(cc1)n2cc(CSc3ccc(Cl)cc3)nc2c4ccc(Cl)cc4 > COX2 $$$$ CHEMBL291129 SciTegic04101215352D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 2 0 17 20 1 0 10 21 1 0 21 22 2 0 22 8 1 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 29 23 1 0 M END > CHEMBL291129 > CCN(CC)C(=O)c1cn(c2ccc(cc2)S(=O)(=O)C)c(n1)c3ccc(Cl)cc3 > COX2 $$$$ CHEMBL295032 SciTegic04101215352D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 9 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 11 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > CHEMBL295032 > Cc1cc(Cl)cc(c1)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL42225 SciTegic04101215352D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 13 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 M END > CHEMBL42225 > CS(=O)(=O)c1ccc(cc1)n2cc(nc2c3ccccc3)C(F)(F)F > COX2 $$$$ CHEMBL296078 SciTegic04101215352D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 13 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 M END > CHEMBL296078 > CN(C)c1ccc(cc1Cl)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL44466 SciTegic04101215352D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 8 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 2 0 19 21 2 0 19 22 1 0 10 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > CHEMBL44466 > Cc1ccccc1c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL43317 SciTegic04101215352D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 3 1 0 9 10 1 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 13 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 M END > CHEMBL43317 > COc1c(F)cc(cc1F)c2nc(cn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F > COX2 $$$$ CHEMBL296673 SciTegic04101215352D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 5 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 9 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 11 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > CHEMBL296673 > Cc1ccc(cc1Cl)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL436116 SciTegic04101215352D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 11 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 20 1 0 M END > CHEMBL436116 > NS(=O)(=O)c1ccc(cc1)c2nc3ccccc3n2c4ccc(Cl)cc4 > COX2 $$$$ CHEMBL195142 SciTegic04101215352D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 7 1 0 6 14 1 0 14 3 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 15 1 0 4 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 28 22 1 0 M END > CHEMBL195142 > CCc1c(nc(c2ccc(O)cc2)n1c3ccc(O)cc3)c4ccc(O)cc4 > COX2 $$$$ CHEMBL42277 SciTegic04101215352D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 6 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 12 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 M END > CHEMBL42277 > CSc1ccc(cc1Cl)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL432112 SciTegic04101215352D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 16 1 0 13 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > CHEMBL432112 > CS(=O)(=O)c1ccc(cc1)n2cc(nc2c3ccc(F)cc3)C(F)(F)F > COX2 $$$$ CHEMBL42408 SciTegic04101215352D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 3 1 0 9 10 1 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 13 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 M END > CHEMBL42408 > COc1c(Cl)cc(cc1Cl)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL414162 SciTegic04101215352D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 13 16 1 0 16 17 2 0 17 11 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 18 1 0 M END > CHEMBL414162 > CS(=O)(=O)c1ccc(cc1)n2cc(C=O)nc2c3ccc(Cl)cc3 > COX2 $$$$ CHEMBL44924 SciTegic04101215352D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 22 16 1 0 13 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > CHEMBL44924 > CS(=O)(=O)c1ccc(cc1)n2cc(nc2c3cccc(N)c3)C(F)(F)F > COX2 $$$$ CHEMBL44516 SciTegic04101215352D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 16 1 0 13 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > CHEMBL44516 > CS(=O)(=O)c1ccc(cc1)n2cc(nc2c3ccc(Cl)cc3)C(F)(F)F > COX2 $$$$ CHEMBL42094 SciTegic04101215352D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 20 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 13 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 M END > CHEMBL42094 > CS(=O)(=O)c1ccc(cc1)n2cc(nc2c3cccc(c3)C(F)(F)F)C(F)(F)F > COX2 $$$$ CHEMBL43553 SciTegic04101215352D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 8 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 12 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 20 23 1 0 23 24 2 0 23 25 2 0 23 26 1 0 14 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 M END > CHEMBL43553 > CN(C)c1c(Cl)cc(cc1Cl)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL295707 SciTegic04101215352D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 12 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 M END > CHEMBL295707 > COCc1cccc(c1)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL43331 SciTegic04101215352D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 3 1 0 9 10 1 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 13 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 M END > CHEMBL43331 > COc1c(C)cc(cc1C)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL294969 SciTegic04101215352D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 2 0 17 11 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 18 1 0 M END > CHEMBL294969 > CS(=O)(=O)c1ccc(cc1)n2cc(CN)nc2c3ccc(Cl)cc3 > COX2 $$$$ CHEMBL46636 SciTegic04101215352D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 16 1 0 13 23 1 0 23 24 1 0 23 25 1 0 M END > CHEMBL46636 > CS(=O)(=O)c1ccc(cc1)n2cc(nc2c3ccc(Cl)cc3)C(F)F > COX2 $$$$ CHEMBL46761 SciTegic04101215352D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 4 15 1 0 15 16 2 0 16 2 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 17 1 0 M END > CHEMBL46761 > Cc1cn(c2ccc(cc2)S(=O)(=O)C)c(n1)c3ccc(Cl)cc3 > COX2 $$$$ CHEMBL43640 SciTegic04101215352D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 21 22 2 0 22 16 1 0 21 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 13 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 M END > CHEMBL43640 > CS(=O)(=O)c1ccc(cc1)n2cc(nc2c3cc(F)cc(c3)C(F)(F)F)C(F)(F)F > COX2 $$$$ CHEMBL296447 SciTegic04101215352D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 23 24 2 0 24 16 1 0 13 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 M END > CHEMBL296447 > CS(=O)(=O)c1ccc(cc1)n2cc(nc2c3ccc4OCOc4c3)C(F)(F)F > COX2 $$$$ CHEMBL289484 SciTegic04101215352D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 8 19 1 0 19 20 2 0 20 6 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 27 21 1 0 M END > CHEMBL289484 > CCOC(=O)c1cn(c2ccc(cc2)S(=O)(=O)C)c(n1)c3ccc(Cl)cc3 > COX2 $$$$ CHEMBL42180 SciTegic04101215352D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 5 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 9 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 11 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > CHEMBL42180 > Cc1ccc(cc1F)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL417170 SciTegic04101215352D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 9 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 11 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > CHEMBL417170 > Cc1cc(F)cc(c1)c2nc(cn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F > COX2 $$$$ CHEMBL320790 SciTegic04101215352D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 16 1 0 24 20 2 0 13 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 M END > CHEMBL320790 > CS(=O)(=O)c1ccc(cc1)n2cc(nc2c3cccc4OCOc34)C(F)(F)F > COX2 $$$$ CHEMBL43090 SciTegic04101215352D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 3 0 13 17 1 0 17 18 2 0 18 11 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 19 1 0 M END > CHEMBL43090 > CS(=O)(=O)c1ccc(cc1)n2cc(CC#N)nc2c3ccc(Cl)cc3 > COX2 $$$$ CHEMBL46584 SciTegic04101215352D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 22 16 1 0 13 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > CHEMBL46584 > NS(=O)(=O)c1ccc(cc1)n2cc(nc2c3cccc(Br)c3)C(F)(F)F > COX2 $$$$ CHEMBL45192 SciTegic04101215352D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 16 1 0 13 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > CHEMBL45192 > NS(=O)(=O)c1ccc(cc1)n2cc(nc2c3ccc(Cl)cc3)C(F)(F)F > COX2 $$$$ CHEMBL43672 SciTegic04101215352D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 22 16 1 0 13 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > CHEMBL43672 > NS(=O)(=O)c1ccc(cc1)n2cc(nc2c3cccc(F)c3)C(F)(F)F > COX2 $$$$ CHEMBL46623 SciTegic04101215352D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 16 1 0 13 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > CHEMBL46623 > NS(=O)(=O)c1ccc(cc1)n2cc(nc2c3ccc(F)cc3)C(F)(F)F > COX2 $$$$ CHEMBL42549 SciTegic04101215352D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 5 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 20 22 1 0 22 23 2 0 22 24 1 0 13 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 M CHG 2 22 1 24 -1 M END > CHEMBL42549 > CS(=O)(=O)c1ccc(cc1)n2cc(nc2c3cccc(c3)[N+](=O)[O-])C(F)(F)F > COX2 $$$$ CHEMBL42119 SciTegic04101215352D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 3 1 0 9 10 1 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 13 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 M END > CHEMBL42119 > COc1c(F)cc(cc1F)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL43493 SciTegic04101215352D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 5 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 9 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 11 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > CHEMBL43493 > Cc1ccc(cc1C)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL42651 SciTegic04101215352D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 6 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 12 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 M END > CHEMBL42651 > COc1ccc(cc1F)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL295752 SciTegic04101215352D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 3 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 12 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 M END > CHEMBL295752 > COc1cc(F)cc(c1)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL296318 SciTegic04101215352D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 12 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 M END > CHEMBL296318 > CS(=O)c1ccc(cc1)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL289561 SciTegic04101215352D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 5 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 12 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 M END > CHEMBL289561 > COc1cc(ccc1Cl)c2nc(cn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F > COX2 $$$$ CHEMBL294967 SciTegic04101215352D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 8 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 2 0 19 21 2 0 19 22 1 0 10 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > CHEMBL294967 > Cc1ccccc1c2nc(cn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F > COX2 $$$$ CHEMBL46667 SciTegic04101215352D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 9 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 11 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > CHEMBL46667 > CNc1cccc(c1)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL43654 SciTegic04101215352D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 9 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 11 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > CHEMBL43654 > Cc1cccc(Cl)c1c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL44468 SciTegic04101215352D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 9 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 11 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > CHEMBL44468 > COc1cccc(c1)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL298296 SciTegic04101215352D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 16 1 0 13 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 M END > CHEMBL298296 > CS(=O)(=O)c1ccc(cc1)n2cc(nc2c3ccc(Cl)cc3)c4ccccc4 > COX2 $$$$ CHEMBL45383 SciTegic04101215352D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 2 0 17 11 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 18 1 0 M END > CHEMBL45383 > CS(=O)(=O)c1ccc(cc1)n2cc(CO)nc2c3ccc(Cl)cc3 > COX2 $$$$ CHEMBL43149 SciTegic04101215352D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 6 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 12 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 M END > CHEMBL43149 > COc1ccc(cc1Cl)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL295654 SciTegic04101215352D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 16 1 0 13 23 1 0 23 24 2 0 23 25 1 0 M END > CHEMBL295654 > CS(=O)(=O)c1ccc(cc1)n2cc(nc2c3ccc(Cl)cc3)C(=O)O > COX2 $$$$ CHEMBL370562 SciTegic04101215352D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 11 1 0 10 18 1 0 18 19 2 0 19 8 1 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 20 1 0 M END > CHEMBL370562 > Oc1ccc(cc1)c2cn(c3ccc(O)cc3)c(n2)c4ccc(O)cc4 > COX2 $$$$ CHEMBL289169 SciTegic04101215352D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 13 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > CHEMBL289169 > CS(=O)(=O)c1ccc(cc1)n2cc(nc2c3ccccc3Cl)C(F)(F)F > COX2 $$$$ CHEMBL417894 SciTegic04101215352D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 16 1 0 13 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > CHEMBL417894 > CS(=O)(=O)c1ccc(cc1)c2nc(cn2c3ccc(F)cc3)C(F)(F)F > COX2 $$$$ CHEMBL46576 SciTegic04101215352D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 6 17 1 0 17 18 2 0 18 4 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 19 1 0 M END > CHEMBL46576 > COCc1cn(c2ccc(cc2)S(=O)(=O)C)c(n1)c3ccc(Cl)cc3 > COX2 $$$$ CHEMBL195887 SciTegic04101215352D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 8 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 10 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 20 1 0 26 27 1 0 M END > CHEMBL195887 > Oc1ccc(cc1)c2nc(cn2c3ccc(O)cc3)c4ccc(O)cc4Cl > COX2 $$$$ CHEMBL44926 SciTegic04101215352D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 13 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > CHEMBL44926 > NS(=O)(=O)c1ccc(cc1)n2cc(nc2c3ccccc3F)C(F)(F)F > COX2 $$$$ CHEMBL47147 SciTegic04101215352D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 6 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 12 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 M END > CHEMBL47147 > COc1ccc(cc1Br)c2nc(cn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F > COX2 $$$$ CHEMBL298476 SciTegic04101215352D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 5 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 9 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 11 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > CHEMBL298476 > Cc1ccc(cc1Cl)c2nc(cn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F > COX2 $$$$ CHEMBL416250 SciTegic04101215352D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 6 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 12 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 M END > CHEMBL416250 > CNc1ccc(cc1Cl)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL42940 SciTegic04101215352D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 3 1 0 9 10 1 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 13 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 M END > CHEMBL42940 > COc1c(Br)cc(cc1Br)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL43265 SciTegic04101215352D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 2 0 17 11 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 18 1 0 M END > CHEMBL43265 > CS(=O)(=O)c1ccc(cc1)n2cc(CF)nc2c3ccc(Cl)cc3 > COX2 $$$$ CHEMBL43217 SciTegic04101215352D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 8 19 1 0 19 20 2 0 20 6 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 27 21 1 0 M END > CHEMBL43217 > CS(=O)(=O)Cc1cn(c2ccc(cc2)S(=O)(=O)C)c(n1)c3ccc(Cl)cc3 > COX2 $$$$ CHEMBL43089 SciTegic04101215352D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 3 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 12 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 M END > CHEMBL43089 > COc1cc(F)cc(c1)c2nc(cn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F > COX2 $$$$ CHEMBL42174 SciTegic04101215352D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 6 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 13 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 M END > CHEMBL42174 > CN(C)c1cc(ccc1Cl)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL297108 SciTegic04101215352D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 8 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 2 0 19 21 2 0 19 22 1 0 10 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > CHEMBL297108 > Cc1ccc(cc1)c2nc(cn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F > COX2 $$$$ CHEMBL43270 SciTegic04101215352D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 5 1 0 4 12 1 0 12 13 2 0 13 2 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 M END > CHEMBL43270 > Cc1cn(c2ccc(F)cc2)c(n1)c3ccc(cc3)S(=O)(=O)C > COX2 $$$$ CHEMBL45090 SciTegic04101215352D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 16 1 0 13 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > CHEMBL45090 > CS(=O)(=O)c1ccc(cc1)n2cc(nc2c3cc(Cl)cc(Cl)c3)C(F)(F)F > COX2 $$$$ CHEMBL42884 SciTegic04101215352D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 9 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 11 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > CHEMBL42884 > Cc1cc(F)cc(c1)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL296571 SciTegic04101215352D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 2 0 23 16 1 0 13 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > CHEMBL296571 > NS(=O)(=O)c1ccc(cc1)n2cc(nc2c3ccc(F)c(F)c3)C(F)(F)F > COX2 $$$$ CHEMBL196538 SciTegic04101215352D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 8 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 10 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 M END > CHEMBL196538 > Oc1ccc(cc1)c2nc(cn2c3ccc(O)cc3)C(F)(F)F > COX2 $$$$ CHEMBL44977 SciTegic04101215352D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 13 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 M END > CHEMBL44977 > CN(C)c1ccc(cc1F)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL42709 SciTegic04101215352D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 9 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 11 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > CHEMBL42709 > Cc1cc(Cl)cc(c1)c2nc(cn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F > COX2 $$$$ CHEMBL42595 SciTegic04101215352D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 2 0 23 16 1 0 13 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > CHEMBL42595 > CS(=O)(=O)c1ccc(cc1)n2cc(nc2c3ccc(F)c(F)c3)C(F)(F)F > COX2 $$$$ CHEMBL42175 SciTegic04101215352D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 11 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 22 16 1 0 13 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > CHEMBL42175 > CS(=O)(=O)c1ccc(cc1)n2cc(nc2c3cccc(Cl)c3)C(F)(F)F > COX2 $$$$ CHEMBL274798 SciTegic04101215352D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 9 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 11 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > CHEMBL274798 > Cc1ccc(F)cc1c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL42996 SciTegic04101215352D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 12 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 M END > CHEMBL42996 > CN(C)c1ccc(cc1)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ CHEMBL42223 SciTegic04101215352D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 5 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 12 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 M END > CHEMBL42223 > COc1cc(ccc1Cl)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F > COX2 $$$$ fmcs-1.0/sample_files/cox2_clustered_3D_MM_7.sdf000755 000770 000024 00001157646 11754344114 022007 0ustar00dalkestaff000000 000000 ZINC03814651 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.6436 -0.7556 0.9236 C 0 0 0 0 0 0 -3.8426 -2.1498 0.8757 C 0 0 0 0 0 0 -3.1580 -2.9281 -0.0766 C 0 0 0 0 0 0 -2.2748 -2.3136 -0.9838 C 0 0 0 0 0 0 -2.0745 -0.9198 -0.9392 C 0 0 0 0 0 0 -2.7553 -0.1360 0.0190 C 0 0 0 0 0 0 -2.5567 1.3249 0.0844 C 0 0 0 0 0 0 -1.3852 1.9809 -0.0105 C 0 0 0 0 0 0 -1.5842 3.4783 0.0119 C 0 0 0 0 0 0 -3.1050 3.6856 0.0897 C 0 0 0 0 0 0 -3.7268 2.2802 0.1028 C 0 0 0 0 0 0 -0.0370 1.3816 0.0119 C 0 0 0 0 0 0 0.2877 0.3622 0.9360 C 0 0 0 0 0 0 1.5783 -0.2041 0.9407 C 0 0 0 0 0 0 2.5414 0.2530 0.0207 C 0 0 0 0 0 0 2.2303 1.2756 -0.8953 C 0 0 0 0 0 0 0.9389 1.8405 -0.8999 C 0 0 0 0 0 0 4.1908 -0.4435 0.0250 S 0 0 0 0 0 0 4.3660 -1.2353 1.2493 O 0 0 0 0 0 0 4.4889 -1.0034 -1.2989 O 0 0 0 0 0 0 5.1782 0.9271 0.2080 N 0 0 0 0 0 0 -3.3501 -4.2668 -0.1200 F 0 0 0 0 0 0 -4.1704 -0.1681 1.6611 H 0 0 0 0 0 0 -4.5194 -2.6273 1.5684 H 0 0 0 0 0 0 -1.7533 -2.9149 -1.7136 H 0 0 0 0 0 0 -1.3984 -0.4567 -1.6432 H 0 0 0 0 0 0 -1.1636 3.9371 -0.8832 H 0 0 0 0 0 0 -1.0841 3.9049 0.8823 H 0 0 0 0 0 0 -3.4657 4.2634 -0.7623 H 0 0 0 0 0 0 -3.3733 4.2358 0.9926 H 0 0 0 0 0 0 -4.3427 2.1239 0.9886 H 0 0 0 0 0 0 -4.3480 2.1161 -0.7786 H 0 0 0 0 0 0 -0.4508 0.0108 1.6425 H 0 0 0 0 0 0 1.8326 -0.9862 1.6415 H 0 0 0 0 0 0 2.9864 1.6128 -1.5898 H 0 0 0 0 0 0 0.7003 2.6187 -1.6102 H 0 0 0 0 0 0 5.1243 1.2365 1.1756 H 0 0 0 0 0 0 6.1312 0.6604 -0.0288 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814651 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 3.81425 > 7.35806e-05 > 1 $$$$ ZINC00022443 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.7607 -3.7617 -0.0251 C 0 0 0 0 0 0 3.4672 -2.5306 -0.1044 C 0 0 0 0 0 0 2.5508 -1.5151 -0.0933 C 0 0 0 0 0 0 1.2849 -2.0887 0.0197 N 0 0 0 0 0 0 1.4294 -3.4659 0.0470 C 0 0 0 0 0 0 0.0417 -1.4240 0.1067 C 0 0 0 0 0 0 -0.1903 -0.4790 1.1306 C 0 0 0 0 0 0 -1.4317 0.1841 1.2121 C 0 0 0 0 0 0 -2.4371 -0.1049 0.2687 C 0 0 0 0 0 0 -2.2176 -1.0550 -0.7473 C 0 0 0 0 0 0 -0.9751 -1.7160 -0.8283 C 0 0 0 0 0 0 -4.0254 0.7164 0.3655 S 0 0 0 0 0 0 -4.1143 1.4197 1.6514 O 0 0 0 0 0 0 -4.3000 1.4001 -0.9040 O 0 0 0 0 0 0 -5.1147 -0.5835 0.4653 N 0 0 0 0 0 0 2.7571 -0.0711 -0.1662 C 0 0 0 0 0 0 3.6636 0.5526 0.7174 C 0 0 0 0 0 0 3.8774 1.9441 0.6606 C 0 0 0 0 0 0 3.1895 2.7238 -0.2869 C 0 0 0 0 0 0 2.2911 2.1111 -1.1793 C 0 0 0 0 0 0 2.0798 0.7195 -1.1215 C 0 0 0 0 0 0 3.3936 4.0604 -0.3411 F 0 0 0 0 0 0 3.1831 -4.7564 -0.0181 H 0 0 0 0 0 0 4.5373 -2.3992 -0.1757 H 0 0 0 0 0 0 0.5668 -4.1118 0.1288 H 0 0 0 0 0 0 0.5873 -0.2587 1.8481 H 0 0 0 0 0 0 -1.6151 0.9131 1.9882 H 0 0 0 0 0 0 -3.0046 -1.2623 -1.4581 H 0 0 0 0 0 0 -0.7986 -2.4394 -1.6115 H 0 0 0 0 0 0 -5.0814 -0.9611 1.4094 H 0 0 0 0 0 0 -6.0455 -0.2285 0.2567 H 0 0 0 0 0 0 4.1953 -0.0398 1.4479 H 0 0 0 0 0 0 4.5691 2.4171 1.3416 H 0 0 0 0 0 0 1.7680 2.7116 -1.9086 H 0 0 0 0 0 0 1.3938 0.2568 -1.8160 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 25 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC00022443 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -10.7145 > 0.000108396 > 1 $$$$ ZINC03814551 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 5.1538 -0.9630 0.0195 C 0 0 0 0 0 0 3.7789 -1.5307 0.1764 C 0 0 0 0 0 0 3.3837 -2.8219 0.3890 C 0 0 0 0 0 0 1.9643 -2.8444 0.4374 C 0 0 0 0 0 0 1.5183 -1.5640 0.2696 C 0 0 0 0 0 0 2.6329 -0.7447 0.0996 N 0 0 0 0 0 0 2.6166 0.6494 -0.1347 C 0 0 0 0 0 0 2.0978 1.1553 -1.3444 C 0 0 0 0 0 0 2.0709 2.5450 -1.5730 C 0 0 0 0 0 0 2.5651 3.4298 -0.5941 C 0 0 0 0 0 0 3.0858 2.9256 0.6142 C 0 0 0 0 0 0 3.1116 1.5359 0.8444 C 0 0 0 0 0 0 0.1525 -1.0474 0.2337 C 0 0 0 0 0 0 -0.2508 0.0188 1.0698 C 0 0 0 0 0 0 -1.5713 0.5084 1.0210 C 0 0 0 0 0 0 -2.4944 -0.0714 0.1310 C 0 0 0 0 0 0 -2.1145 -1.1483 -0.6919 C 0 0 0 0 0 0 -0.7917 -1.6320 -0.6386 C 0 0 0 0 0 0 -4.1861 0.5126 0.1030 S 0 0 0 0 0 0 -4.2053 1.9011 0.5835 O 0 0 0 0 0 0 -4.7730 0.1696 -1.1997 O 0 0 0 0 0 0 -5.0248 -0.5048 1.3580 C 0 0 0 0 0 0 5.2194 -0.3314 -0.8670 H 0 0 0 0 0 0 5.4292 -0.3630 0.8866 H 0 0 0 0 0 0 5.8928 -1.7574 -0.0846 H 0 0 0 0 0 0 4.0473 -3.6689 0.4901 H 0 0 0 0 0 0 1.3328 -3.7081 0.5863 H 0 0 0 0 0 0 1.7149 0.4750 -2.0913 H 0 0 0 0 0 0 1.6684 2.9314 -2.4983 H 0 0 0 0 0 0 2.5422 4.4960 -0.7698 H 0 0 0 0 0 0 3.4627 3.6046 1.3653 H 0 0 0 0 0 0 3.5047 1.1468 1.7723 H 0 0 0 0 0 0 0.4585 0.4670 1.7505 H 0 0 0 0 0 0 -1.8789 1.3283 1.6541 H 0 0 0 0 0 0 -2.8366 -1.5897 -1.3639 H 0 0 0 0 0 0 -0.4953 -2.4515 -1.2777 H 0 0 0 0 0 0 -4.5510 -0.3364 2.3223 H 0 0 0 0 0 0 -6.0688 -0.2018 1.3966 H 0 0 0 0 0 0 -4.9497 -1.5511 1.0712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814551 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -9.87344 > 5.27571e-05 > 1 $$$$ ZINC00007588 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 5.0921 -2.5598 0.1417 C 0 0 0 0 0 0 3.8368 -1.7611 0.0912 C 0 0 0 0 0 0 3.8206 -0.4315 0.0086 N 0 0 0 0 0 0 2.5297 0.1145 -0.0353 C 0 0 0 0 0 0 1.5533 -0.8601 0.0448 C 0 0 0 0 0 0 2.2330 -2.4674 0.1369 S 0 0 0 0 0 0 0.0992 -0.7297 0.0894 C 0 0 0 0 0 0 -0.7218 -1.5410 -0.7274 C 0 0 0 0 0 0 -2.1244 -1.4090 -0.6898 C 0 0 0 0 0 0 -2.7118 -0.4591 0.1655 C 0 0 0 0 0 0 -1.9103 0.3524 0.9894 C 0 0 0 0 0 0 -0.5085 0.2149 0.9483 C 0 0 0 0 0 0 -4.4954 -0.3122 0.2171 S 0 0 0 0 0 0 -4.9995 0.0059 -1.1245 O 0 0 0 0 0 0 -4.8697 0.4930 1.3869 O 0 0 0 0 0 0 -4.9945 -1.8995 0.5615 N 0 0 0 0 0 0 2.3871 1.5713 -0.1602 C 0 0 0 0 0 0 1.3767 2.1320 -0.9729 C 0 0 0 0 0 0 1.2366 3.5296 -1.0801 C 0 0 0 0 0 0 2.1108 4.3806 -0.3776 C 0 0 0 0 0 0 3.1258 3.8322 0.4293 C 0 0 0 0 0 0 3.2628 2.4340 0.5356 C 0 0 0 0 0 0 5.6334 -2.3433 1.0625 H 0 0 0 0 0 0 4.8663 -3.6255 0.1082 H 0 0 0 0 0 0 5.7277 -2.3087 -0.7075 H 0 0 0 0 0 0 -0.2772 -2.2657 -1.3944 H 0 0 0 0 0 0 -2.7571 -2.0240 -1.3135 H 0 0 0 0 0 0 -2.3725 1.0764 1.6449 H 0 0 0 0 0 0 0.1034 0.8431 1.5805 H 0 0 0 0 0 0 -4.8084 -2.0901 1.5433 H 0 0 0 0 0 0 -5.9913 -1.9635 0.3678 H 0 0 0 0 0 0 0.7050 1.4877 -1.5212 H 0 0 0 0 0 0 0.4596 3.9478 -1.7036 H 0 0 0 0 0 0 2.0053 5.4529 -0.4605 H 0 0 0 0 0 0 3.8011 4.4826 0.9661 H 0 0 0 0 0 0 4.0443 2.0178 1.1552 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC00007588 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -7.77688 > 0.000136169 > 1 $$$$ ZINC00006596 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -4.5326 1.5233 1.1538 C 0 0 0 0 0 0 -4.5009 0.2492 -0.1459 S 0 0 0 0 0 0 -5.3686 -0.8497 0.2988 O 0 0 0 0 0 0 -4.7526 0.9250 -1.4259 O 0 0 0 0 0 0 -2.8089 -0.3360 -0.1438 C 0 0 0 0 0 0 -1.8460 0.3097 -0.9412 C 0 0 0 0 0 0 -0.5078 -0.1309 -0.9118 C 0 0 0 0 0 0 -0.1212 -1.2091 -0.0823 C 0 0 0 0 0 0 -1.0996 -1.8394 0.7214 C 0 0 0 0 0 0 -2.4396 -1.4031 0.6960 C 0 0 0 0 0 0 1.2680 -1.6608 -0.0556 C 0 0 0 0 0 0 2.4562 -0.9699 -0.0013 C 0 0 0 0 0 0 3.5663 -1.8369 -0.0489 N 0 0 0 0 0 0 3.2773 -3.1042 -0.1195 N 0 0 0 0 0 0 1.6243 -3.3479 -0.1415 S 0 0 0 0 0 0 2.6915 0.4762 0.1066 C 0 0 0 0 0 0 3.7449 1.0830 -0.6143 C 0 0 0 0 0 0 3.9702 2.4710 -0.5199 C 0 0 0 0 0 0 3.1454 3.2643 0.2984 C 0 0 0 0 0 0 2.0969 2.6694 1.0238 C 0 0 0 0 0 0 1.8719 1.2815 0.9295 C 0 0 0 0 0 0 3.3593 4.5970 0.3884 F 0 0 0 0 0 0 -4.2634 1.0671 2.1036 H 0 0 0 0 0 0 -3.8320 2.3129 0.8927 H 0 0 0 0 0 0 -5.5423 1.9250 1.2072 H 0 0 0 0 0 0 -2.1430 1.1306 -1.5788 H 0 0 0 0 0 0 0.2226 0.3622 -1.5382 H 0 0 0 0 0 0 -0.8274 -2.6628 1.3668 H 0 0 0 0 0 0 -3.1888 -1.8857 1.3077 H 0 0 0 0 0 0 4.3849 0.4817 -1.2447 H 0 0 0 0 0 0 4.7761 2.9305 -1.0730 H 0 0 0 0 0 0 1.4701 3.2824 1.6544 H 0 0 0 0 0 0 1.0688 0.8355 1.4979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC00006596 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -2.3461 > 6.31124e-05 > 1 $$$$ ZINC00007455 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -5.1125 1.0536 -0.9972 C 0 0 0 0 0 0 -4.3666 -0.0808 0.2154 S 0 0 0 0 0 0 -4.5216 -1.4443 -0.3090 O 0 0 0 0 0 0 -4.9068 0.2744 1.5349 O 0 0 0 0 0 0 -2.6256 0.3361 0.1913 C 0 0 0 0 0 0 -2.1313 1.3196 1.0698 C 0 0 0 0 0 0 -0.7666 1.6701 1.0300 C 0 0 0 0 0 0 0.0988 1.0427 0.1064 C 0 0 0 0 0 0 -0.4100 0.0690 -0.7838 C 0 0 0 0 0 0 -1.7737 -0.2838 -0.7425 C 0 0 0 0 0 0 1.5264 1.4149 0.0857 C 0 0 0 0 0 0 2.5828 0.5974 -0.0698 C 0 0 0 0 0 0 3.7819 1.4548 -0.1069 C 0 0 0 0 0 0 4.9481 1.0806 -0.2040 O 0 0 0 0 0 0 3.3920 2.7349 -0.0272 O 0 0 0 0 0 0 1.9898 2.8450 0.0769 C 0 0 0 0 0 0 2.5944 -0.8820 -0.0555 C 0 0 0 0 0 0 1.8151 -1.5997 0.8801 C 0 0 0 0 0 0 1.8154 -3.0081 0.8721 C 0 0 0 0 0 0 2.5967 -3.7076 -0.0673 C 0 0 0 0 0 0 3.3794 -2.9981 -0.9983 C 0 0 0 0 0 0 3.3782 -1.5897 -0.9934 C 0 0 0 0 0 0 -4.6663 0.8719 -1.9722 H 0 0 0 0 0 0 -6.1811 0.8527 -1.0340 H 0 0 0 0 0 0 -4.9370 2.0782 -0.6781 H 0 0 0 0 0 0 -2.8007 1.7879 1.7777 H 0 0 0 0 0 0 -0.3915 2.4114 1.7211 H 0 0 0 0 0 0 0.2409 -0.4174 -1.4971 H 0 0 0 0 0 0 -2.1692 -1.0336 -1.4130 H 0 0 0 0 0 0 1.5815 3.3795 -0.7812 H 0 0 0 0 0 0 1.7034 3.3613 0.9933 H 0 0 0 0 0 0 1.2139 -1.0756 1.6088 H 0 0 0 0 0 0 1.2170 -3.5520 1.5888 H 0 0 0 0 0 0 2.5989 -4.7882 -0.0712 H 0 0 0 0 0 0 3.9840 -3.5340 -1.7158 H 0 0 0 0 0 0 3.9858 -1.0561 -1.7108 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC00007455 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -0.854476 > 8.99188e-05 > 1 $$$$ ZINC00006694 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.3253 4.0045 -0.0102 C 0 0 0 0 0 0 -2.0130 2.6826 -0.0332 C 0 0 0 0 0 0 -1.5802 1.3866 -0.0264 C 0 0 0 0 0 0 -2.7680 0.5938 -0.0492 C 0 0 0 0 0 0 -3.8358 1.3817 -0.0493 N 0 0 0 0 0 0 -3.3688 2.7022 -0.0469 O 0 0 0 0 0 0 -2.9432 -0.8654 -0.0813 C 0 0 0 0 0 0 -2.0474 -1.6840 -0.8049 C 0 0 0 0 0 0 -2.2095 -3.0835 -0.8240 C 0 0 0 0 0 0 -3.2742 -3.6782 -0.1208 C 0 0 0 0 0 0 -4.1769 -2.8721 0.5983 C 0 0 0 0 0 0 -4.0115 -1.4730 0.6164 C 0 0 0 0 0 0 -0.1826 0.9246 0.0186 C 0 0 0 0 0 0 0.2254 -0.0427 0.9657 C 0 0 0 0 0 0 1.5604 -0.4911 1.0095 C 0 0 0 0 0 0 2.4981 0.0315 0.1003 C 0 0 0 0 0 0 2.1131 1.0015 -0.8424 C 0 0 0 0 0 0 0.7759 1.4441 -0.8813 C 0 0 0 0 0 0 4.2029 -0.5131 0.1481 S 0 0 0 0 0 0 4.4109 -1.3085 1.3649 O 0 0 0 0 0 0 4.5925 -1.0186 -1.1740 O 0 0 0 0 0 0 5.0540 0.9381 0.3853 N 0 0 0 0 0 0 -1.9584 4.7622 0.4515 H 0 0 0 0 0 0 -0.3970 3.9492 0.5579 H 0 0 0 0 0 0 -1.0886 4.3315 -1.0221 H 0 0 0 0 0 0 -1.2318 -1.2368 -1.3540 H 0 0 0 0 0 0 -1.5180 -3.6997 -1.3806 H 0 0 0 0 0 0 -3.4008 -4.7514 -0.1363 H 0 0 0 0 0 0 -4.9979 -3.3253 1.1353 H 0 0 0 0 0 0 -4.7081 -0.8584 1.1691 H 0 0 0 0 0 0 -0.4901 -0.4503 1.6662 H 0 0 0 0 0 0 1.8673 -1.2334 1.7323 H 0 0 0 0 0 0 2.8483 1.3914 -1.5316 H 0 0 0 0 0 0 0.4859 2.1803 -1.6172 H 0 0 0 0 0 0 4.9467 1.2194 1.3570 H 0 0 0 0 0 0 6.0335 0.7651 0.1703 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC00006694 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -5.84291 > 0.000119012 > 1 $$$$ ZINC00007002 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -5.0877 -1.2180 0.9530 C 0 0 0 0 0 0 -4.3493 0.0262 -0.1517 S 0 0 0 0 0 0 -4.5336 1.3373 0.4851 O 0 0 0 0 0 0 -4.8714 -0.2260 -1.5017 O 0 0 0 0 0 0 -2.6022 -0.3653 -0.1418 C 0 0 0 0 0 0 -2.0899 -1.2882 -1.0741 C 0 0 0 0 0 0 -0.7225 -1.6292 -1.0403 C 0 0 0 0 0 0 0.1273 -1.0517 -0.0715 C 0 0 0 0 0 0 -0.3983 -0.1375 0.8701 C 0 0 0 0 0 0 -1.7650 0.2052 0.8361 C 0 0 0 0 0 0 1.5562 -1.4187 -0.0512 C 0 0 0 0 0 0 2.5890 -0.5651 0.1102 C 0 0 0 0 0 0 3.8177 -1.3587 0.1517 C 0 0 0 0 0 0 4.9617 -0.9236 0.2580 O 0 0 0 0 0 0 3.5168 -2.8431 0.0615 C 0 0 0 0 0 0 1.9879 -2.8729 -0.0538 C 0 0 0 0 0 0 2.5592 0.9117 0.0928 C 0 0 0 0 0 0 3.3404 1.6540 1.0003 C 0 0 0 0 0 0 3.2795 3.0573 0.9531 C 0 0 0 0 0 0 2.4501 3.6633 -0.0058 C 0 0 0 0 0 0 1.7075 2.9619 -0.8828 N 0 0 0 0 0 0 1.7683 1.6173 -0.8355 C 0 0 0 0 0 0 -4.6540 -1.1118 1.9445 H 0 0 0 0 0 0 -6.1599 -1.0382 0.9942 H 0 0 0 0 0 0 -4.8913 -2.2090 0.5507 H 0 0 0 0 0 0 -2.7480 -1.7202 -1.8147 H 0 0 0 0 0 0 -0.3316 -2.3269 -1.7669 H 0 0 0 0 0 0 0.2416 0.3056 1.6202 H 0 0 0 0 0 0 -2.1754 0.9075 1.5478 H 0 0 0 0 0 0 3.8737 -3.3571 0.9538 H 0 0 0 0 0 0 4.0032 -3.2703 -0.8154 H 0 0 0 0 0 0 1.6699 -3.3708 -0.9699 H 0 0 0 0 0 0 1.5418 -3.3947 0.7936 H 0 0 0 0 0 0 3.9724 1.1624 1.7258 H 0 0 0 0 0 0 3.8623 3.6602 1.6334 H 0 0 0 0 0 0 2.3820 4.7393 -0.0705 H 0 0 0 0 0 0 1.1653 1.0941 -1.5631 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC00007002 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -42.303 > 6.76644e-05 > 1 $$$$ ZINC00006916 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -5.0856 -0.3877 1.1966 C 0 0 0 0 0 0 -4.0773 0.7094 0.1510 S 0 0 0 0 0 0 -3.9168 1.9773 0.8754 O 0 0 0 0 0 0 -4.6648 0.6910 -1.1954 O 0 0 0 0 0 0 -2.4823 -0.1008 0.0774 C 0 0 0 0 0 0 -2.2245 -1.0409 -0.9397 C 0 0 0 0 0 0 -0.9806 -1.7035 -0.9781 C 0 0 0 0 0 0 -0.0028 -1.4278 0.0024 C 0 0 0 0 0 0 -0.2757 -0.4978 1.0298 C 0 0 0 0 0 0 -1.5180 0.1672 1.0686 C 0 0 0 0 0 0 1.2413 -2.0955 -0.0424 N 0 0 0 0 0 0 1.3799 -3.4737 -0.0370 C 0 0 0 0 0 0 2.7120 -3.7737 -0.0545 C 0 0 0 0 0 0 3.4255 -2.5444 -0.0757 C 0 0 0 0 0 0 2.5131 -1.5253 -0.0852 C 0 0 0 0 0 0 2.7286 -0.0811 -0.1182 C 0 0 0 0 0 0 3.6006 0.5183 0.8157 C 0 0 0 0 0 0 3.8236 1.9093 0.7979 C 0 0 0 0 0 0 3.1797 2.7133 -0.1603 C 0 0 0 0 0 0 2.3162 2.1252 -1.1021 C 0 0 0 0 0 0 2.0957 0.7338 -1.0835 C 0 0 0 0 0 0 3.3932 4.0493 -0.1772 F 0 0 0 0 0 0 -4.6244 -0.4628 2.1786 H 0 0 0 0 0 0 -6.0783 0.0491 1.2845 H 0 0 0 0 0 0 -5.1499 -1.3656 0.7253 H 0 0 0 0 0 0 -2.9778 -1.2387 -1.6890 H 0 0 0 0 0 0 -0.7725 -2.4153 -1.7641 H 0 0 0 0 0 0 0.4719 -0.2895 1.7819 H 0 0 0 0 0 0 -1.7333 0.8875 1.8452 H 0 0 0 0 0 0 0.5127 -4.1179 -0.0084 H 0 0 0 0 0 0 3.1304 -4.7702 -0.0492 H 0 0 0 0 0 0 4.4982 -2.4162 -0.0955 H 0 0 0 0 0 0 4.0987 -0.0926 1.5546 H 0 0 0 0 0 0 4.4888 2.3637 1.5170 H 0 0 0 0 0 0 1.8267 2.7443 -1.8392 H 0 0 0 0 0 0 1.4371 0.2905 -1.8160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC00006916 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -12.8658 > 0.000118685 > 1 $$$$ ZINC03814653 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.0615 4.6778 -0.6989 C 0 0 0 0 0 0 3.6626 3.7462 0.1884 O 0 0 0 0 0 0 3.2907 2.4235 0.0908 C 0 0 0 0 0 0 3.8878 1.5253 0.9974 C 0 0 0 0 0 0 3.5659 0.1546 0.9752 C 0 0 0 0 0 0 2.6335 -0.3368 0.0401 C 0 0 0 0 0 0 2.0368 0.5527 -0.8782 C 0 0 0 0 0 0 2.3593 1.9234 -0.8530 C 0 0 0 0 0 0 2.2986 -1.7740 0.0340 C 0 0 0 0 0 0 1.0707 -2.3108 -0.0927 C 0 0 0 0 0 0 1.1273 -3.8197 -0.1429 C 0 0 0 0 0 0 2.6212 -4.1735 -0.0701 C 0 0 0 0 0 0 3.3731 -2.8352 0.0065 C 0 0 0 0 0 0 -0.2148 -1.5875 -0.0419 C 0 0 0 0 0 0 -0.4423 -0.5808 0.9244 C 0 0 0 0 0 0 -1.6715 0.1080 0.9534 C 0 0 0 0 0 0 -2.6711 -0.2144 0.0156 C 0 0 0 0 0 0 -2.4583 -1.2242 -0.9419 C 0 0 0 0 0 0 -1.2280 -1.9115 -0.9708 C 0 0 0 0 0 0 -4.2437 0.6409 0.0477 S 0 0 0 0 0 0 -4.3443 1.3993 1.3012 O 0 0 0 0 0 0 -4.4808 1.2777 -1.2536 O 0 0 0 0 0 0 -5.3621 -0.6316 0.1787 N 0 0 0 0 0 0 3.2942 4.4449 -1.7388 H 0 0 0 0 0 0 1.9789 4.7114 -0.5686 H 0 0 0 0 0 0 3.4491 5.6748 -0.4903 H 0 0 0 0 0 0 4.6002 1.8961 1.7196 H 0 0 0 0 0 0 4.0322 -0.5126 1.6848 H 0 0 0 0 0 0 1.3274 0.1874 -1.6065 H 0 0 0 0 0 0 1.8775 2.5699 -1.5700 H 0 0 0 0 0 0 0.6725 -4.1924 -1.0609 H 0 0 0 0 0 0 0.5824 -4.2387 0.7040 H 0 0 0 0 0 0 2.8298 -4.7844 0.8091 H 0 0 0 0 0 0 2.9319 -4.7459 -0.9451 H 0 0 0 0 0 0 3.9985 -2.7781 0.8977 H 0 0 0 0 0 0 4.0094 -2.6893 -0.8673 H 0 0 0 0 0 0 0.3254 -0.3310 1.6431 H 0 0 0 0 0 0 -1.8499 0.8820 1.6859 H 0 0 0 0 0 0 -3.2410 -1.4569 -1.6494 H 0 0 0 0 0 0 -1.0633 -2.6787 -1.7133 H 0 0 0 0 0 0 -5.3382 -0.9850 1.1324 H 0 0 0 0 0 0 -6.2842 -0.2623 -0.0420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814653 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 6.08073 > 7.61706e-05 > 1 $$$$ ZINC03814652 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.3950 1.9226 0.8031 C 0 0 0 0 0 0 -2.6193 1.2240 0.7927 C 0 0 0 0 0 0 -2.7817 0.1136 -0.0571 C 0 0 0 0 0 0 -1.7370 -0.3000 -0.9059 C 0 0 0 0 0 0 -0.5136 0.3997 -0.8954 C 0 0 0 0 0 0 -0.3377 1.5086 -0.0363 C 0 0 0 0 0 0 0.9389 2.2474 -0.0077 C 0 0 0 0 0 0 2.1745 1.7133 -0.0005 C 0 0 0 0 0 0 3.2409 2.7817 -0.0600 C 0 0 0 0 0 0 2.4785 4.1134 -0.1460 C 0 0 0 0 0 0 0.9852 3.7501 -0.1550 C 0 0 0 0 0 0 2.5174 0.2909 0.1919 C 0 0 0 0 0 0 1.8698 -0.4865 1.1778 C 0 0 0 0 0 0 2.2096 -1.8437 1.3433 C 0 0 0 0 0 0 3.1995 -2.4279 0.5300 C 0 0 0 0 0 0 3.8518 -1.6537 -0.4502 C 0 0 0 0 0 0 3.5123 -0.2972 -0.6176 C 0 0 0 0 0 0 4.8047 -2.2106 -1.2350 F 0 0 0 0 0 0 3.5220 -3.7328 0.6936 F 0 0 0 0 0 0 -4.3475 -0.7547 -0.0695 S 0 0 0 0 0 0 -4.3851 -1.6436 -1.2378 O 0 0 0 0 0 0 -4.6420 -1.2507 1.2804 O 0 0 0 0 0 0 -5.4642 0.4858 -0.3877 N 0 0 0 0 0 0 -1.2697 2.7688 1.4630 H 0 0 0 0 0 0 -3.4361 1.5254 1.4328 H 0 0 0 0 0 0 -1.8780 -1.1506 -1.5571 H 0 0 0 0 0 0 0.2875 0.0822 -1.5476 H 0 0 0 0 0 0 3.8582 2.7396 0.8383 H 0 0 0 0 0 0 3.8869 2.6340 -0.9258 H 0 0 0 0 0 0 2.7524 4.6655 -1.0460 H 0 0 0 0 0 0 2.7160 4.7477 0.7092 H 0 0 0 0 0 0 0.5147 4.0410 -1.0950 H 0 0 0 0 0 0 0.4506 4.2381 0.6602 H 0 0 0 0 0 0 1.1125 -0.0463 1.8107 H 0 0 0 0 0 0 1.7132 -2.4397 2.0949 H 0 0 0 0 0 0 4.0169 0.2830 -1.3755 H 0 0 0 0 0 0 -5.4015 0.7314 -1.3730 H 0 0 0 0 0 0 -6.3934 0.1353 -0.1659 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 36 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814652 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 6.54013 > 0.000140375 > 1 $$$$ ZINC00602158 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 5.2674 1.4972 1.4273 C 0 0 0 0 0 0 4.6793 0.3422 0.1492 S 0 0 0 0 0 0 4.9620 -1.0186 0.6248 O 0 0 0 0 0 0 5.2121 0.8060 -1.1389 O 0 0 0 0 0 0 2.9036 0.5705 0.1335 C 0 0 0 0 0 0 2.3318 1.5433 -0.7081 C 0 0 0 0 0 0 0.9360 1.7411 -0.6972 C 0 0 0 0 0 0 0.1073 0.9736 0.1517 C 0 0 0 0 0 0 0.6997 0.0171 1.0086 C 0 0 0 0 0 0 2.0945 -0.1867 1.0013 C 0 0 0 0 0 0 -1.3364 1.1954 0.1503 C 0 0 0 0 0 0 -2.0156 2.3776 0.2511 C 0 0 0 0 0 0 -3.3695 1.9626 0.2327 C 0 0 0 0 0 0 -3.5379 0.6613 0.1185 N 0 0 0 0 0 0 -2.2780 0.1721 0.0382 N 0 0 0 0 0 0 -2.0942 -1.2226 -0.1326 C 0 0 0 0 0 0 -2.8583 -2.1307 0.6332 C 0 0 0 0 0 0 -2.6841 -3.5194 0.4699 C 0 0 0 0 0 0 -1.7509 -4.0072 -0.4637 C 0 0 0 0 0 0 -0.9950 -3.1076 -1.2385 C 0 0 0 0 0 0 -1.1688 -1.7184 -1.0782 C 0 0 0 0 0 0 -1.5823 -5.3405 -0.6186 F 0 0 0 0 0 0 -4.7070 3.0413 0.3560 Cl 0 0 0 0 0 0 4.8180 1.2298 2.3808 H 0 0 0 0 0 0 6.3501 1.4086 1.4893 H 0 0 0 0 0 0 4.9935 2.5106 1.1429 H 0 0 0 0 0 0 2.9666 2.1232 -1.3634 H 0 0 0 0 0 0 0.4978 2.4813 -1.3518 H 0 0 0 0 0 0 0.0813 -0.5691 1.6738 H 0 0 0 0 0 0 2.5480 -0.9243 1.6486 H 0 0 0 0 0 0 -1.6159 3.3751 0.3447 H 0 0 0 0 0 0 -3.5814 -1.7594 1.3454 H 0 0 0 0 0 0 -3.2678 -4.2134 1.0564 H 0 0 0 0 0 0 -0.2858 -3.4884 -1.9587 H 0 0 0 0 0 0 -0.5929 -1.0380 -1.6878 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC00602158 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -16.3512 > 0.00012939 > 1 $$$$ ZINC00602593 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -5.5373 -0.8616 1.2942 C 0 0 0 0 0 0 -4.7373 0.2442 0.0895 S 0 0 0 0 0 0 -4.7550 1.5991 0.6547 O 0 0 0 0 0 0 -5.3366 -0.0268 -1.2234 O 0 0 0 0 0 0 -3.0323 -0.3072 0.0375 C 0 0 0 0 0 0 -2.6435 -1.2901 -0.8949 C 0 0 0 0 0 0 -1.3046 -1.7345 -0.9245 C 0 0 0 0 0 0 -0.3595 -1.2065 -0.0164 C 0 0 0 0 0 0 -0.7622 -0.2306 0.9211 C 0 0 0 0 0 0 -2.0988 0.2194 0.9523 C 0 0 0 0 0 0 0.9721 -1.6500 -0.0367 N 0 0 0 0 0 0 1.2485 -2.9586 0.0182 C 0 0 0 0 0 0 2.5481 -3.2128 0.0425 N 0 0 0 0 0 0 3.1589 -1.9559 0.0034 C 0 0 0 0 0 0 2.1857 -0.9760 -0.0509 C 0 0 0 0 0 0 2.2526 0.4789 -0.0948 C 0 0 0 0 0 0 1.6157 1.1983 -1.1300 C 0 0 0 0 0 0 1.6701 2.6056 -1.1593 C 0 0 0 0 0 0 2.3657 3.3046 -0.1559 C 0 0 0 0 0 0 3.0096 2.5951 0.8742 C 0 0 0 0 0 0 2.9544 1.1878 0.9030 C 0 0 0 0 0 0 2.4148 4.6571 -0.1819 F 0 0 0 0 0 0 4.8437 -1.7399 0.0253 Cl 0 0 0 0 0 0 -5.0559 -0.7464 2.2626 H 0 0 0 0 0 0 -6.5842 -0.5729 1.3695 H 0 0 0 0 0 0 -5.4650 -1.8886 0.9437 H 0 0 0 0 0 0 -3.3695 -1.6843 -1.5922 H 0 0 0 0 0 0 -0.9976 -2.4730 -1.6502 H 0 0 0 0 0 0 -0.0354 0.1778 1.6081 H 0 0 0 0 0 0 -2.4077 0.9752 1.6607 H 0 0 0 0 0 0 0.5038 -3.7422 0.0576 H 0 0 0 0 0 0 1.0943 0.6700 -1.9147 H 0 0 0 0 0 0 1.1863 3.1544 -1.9536 H 0 0 0 0 0 0 3.5482 3.1343 1.6391 H 0 0 0 0 0 0 3.4555 0.6520 1.6970 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC00602593 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -27.4287 > 7.49772e-05 > 1 $$$$ ZINC00008604 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.1428 -1.8243 -0.7226 C 0 0 0 0 0 0 -2.4437 -1.2846 -0.7839 C 0 0 0 0 0 0 -2.7826 -0.1847 0.0270 C 0 0 0 0 0 0 -1.8385 0.3738 0.9100 C 0 0 0 0 0 0 -0.5384 -0.1673 0.9717 C 0 0 0 0 0 0 -0.1825 -1.2564 0.1443 C 0 0 0 0 0 0 1.1712 -1.8378 0.2230 C 0 0 0 0 0 0 1.4897 -3.1281 0.1748 C 0 0 0 0 0 0 2.8340 -3.3094 0.2442 O 0 0 0 0 0 0 3.4149 -2.0871 0.3086 C 0 0 0 0 0 0 4.6250 -1.8871 0.3823 O 0 0 0 0 0 0 2.3770 -1.1526 0.2788 N 0 0 0 0 0 0 2.5623 0.2495 0.0994 C 0 0 0 0 0 0 1.8435 0.9550 -0.8942 C 0 0 0 0 0 0 2.0294 2.3413 -1.0594 C 0 0 0 0 0 0 2.9390 3.0337 -0.2399 C 0 0 0 0 0 0 3.6658 2.3396 0.7441 C 0 0 0 0 0 0 3.4805 0.9536 0.9127 C 0 0 0 0 0 0 3.1158 4.3656 -0.3994 F 0 0 0 0 0 0 -4.4432 0.4798 -0.0555 S 0 0 0 0 0 0 -4.6308 1.4194 1.0572 O 0 0 0 0 0 0 -4.7492 0.8588 -1.4402 O 0 0 0 0 0 0 -5.4067 -0.8723 0.3045 N 0 0 0 0 0 0 -0.8859 -2.6645 -1.3517 H 0 0 0 0 0 0 -3.1876 -1.7000 -1.4489 H 0 0 0 0 0 0 -2.1146 1.2129 1.5326 H 0 0 0 0 0 0 0.1860 0.2590 1.6516 H 0 0 0 0 0 0 0.8809 -4.0170 0.1023 H 0 0 0 0 0 0 1.1499 0.4406 -1.5427 H 0 0 0 0 0 0 1.4782 2.8776 -1.8175 H 0 0 0 0 0 0 4.3677 2.8734 1.3672 H 0 0 0 0 0 0 4.0498 0.4357 1.6715 H 0 0 0 0 0 0 -5.3612 -1.0434 1.3063 H 0 0 0 0 0 0 -6.3615 -0.6596 0.0233 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC00008604 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 2.19369 > 0.000106608 > 1 $$$$ ZINC00006662 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.7113 3.8608 0.3383 C 0 0 0 0 0 0 3.0413 2.5378 0.2333 C 0 0 0 0 0 0 3.6209 1.3473 0.1227 N 0 0 0 0 0 0 2.5705 0.4411 0.0466 C 0 0 0 0 0 0 1.3927 1.1464 0.1456 C 0 0 0 0 0 0 1.6841 2.4819 0.2447 O 0 0 0 0 0 0 -0.0147 0.7652 0.1668 C 0 0 0 0 0 0 -0.4442 -0.4090 0.8245 C 0 0 0 0 0 0 -1.8093 -0.7580 0.8458 C 0 0 0 0 0 0 -2.7562 0.0697 0.2117 C 0 0 0 0 0 0 -2.3440 1.2555 -0.4323 C 0 0 0 0 0 0 -0.9770 1.5958 -0.4486 C 0 0 0 0 0 0 -3.2412 2.0785 -1.0301 F 0 0 0 0 0 0 -4.4877 -0.4007 0.2619 S 0 0 0 0 0 0 -4.9510 -0.6260 -1.1130 O 0 0 0 0 0 0 -4.6865 -1.4235 1.2981 O 0 0 0 0 0 0 -5.2808 1.0022 0.8066 N 0 0 0 0 0 0 2.8185 -1.0344 -0.1145 C 0 0 0 0 0 0 3.4943 -1.6386 1.1313 C 0 0 0 0 0 0 3.7366 -3.1489 0.9674 C 0 0 0 0 0 0 4.5503 -3.4476 -0.3022 C 0 0 0 0 0 0 3.8748 -2.8545 -1.5493 C 0 0 0 0 0 0 3.6327 -1.3439 -1.3863 C 0 0 0 0 0 0 3.2845 4.4289 1.1642 H 0 0 0 0 0 0 4.7785 3.7279 0.5151 H 0 0 0 0 0 0 3.5730 4.4197 -0.5866 H 0 0 0 0 0 0 0.2695 -1.0428 1.3311 H 0 0 0 0 0 0 -2.1378 -1.6557 1.3496 H 0 0 0 0 0 0 -0.6664 2.5051 -0.9422 H 0 0 0 0 0 0 -5.2313 1.7021 0.0672 H 0 0 0 0 0 0 -6.2489 0.7621 1.0061 H 0 0 0 0 0 0 1.8592 -1.5351 -0.2399 H 0 0 0 0 0 0 4.4450 -1.1337 1.3104 H 0 0 0 0 0 0 2.8802 -1.4559 2.0137 H 0 0 0 0 0 0 2.7803 -3.6717 0.9213 H 0 0 0 0 0 0 4.2581 -3.5380 1.8428 H 0 0 0 0 0 0 4.6736 -4.5248 -0.4216 H 0 0 0 0 0 0 5.5544 -3.0331 -0.1987 H 0 0 0 0 0 0 2.9257 -3.3613 -1.7287 H 0 0 0 0 0 0 4.4925 -3.0380 -2.4293 H 0 0 0 0 0 0 3.1143 -0.9548 -2.2633 H 0 0 0 0 0 0 4.5917 -0.8252 -1.3425 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 29 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC00006662 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -6.89984 > 0.000196546 > 1 $$$$ ZINC00007001 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -5.5656 -0.2470 1.2784 C 0 0 0 0 0 0 -4.6796 0.5610 -0.0912 S 0 0 0 0 0 0 -4.5439 1.9821 0.2558 O 0 0 0 0 0 0 -5.3447 0.1589 -1.3380 O 0 0 0 0 0 0 -3.0518 -0.1839 -0.0577 C 0 0 0 0 0 0 -2.8096 -1.3626 -0.7894 C 0 0 0 0 0 0 -1.5395 -1.9713 -0.7330 C 0 0 0 0 0 0 -0.5174 -1.4034 0.0588 C 0 0 0 0 0 0 -0.7734 -0.2290 0.8029 C 0 0 0 0 0 0 -2.0427 0.3808 0.7460 C 0 0 0 0 0 0 0.8072 -2.0507 0.1033 C 0 0 0 0 0 0 1.9966 -1.4184 0.0263 C 0 0 0 0 0 0 3.0451 -2.4250 0.1908 C 0 0 0 0 0 0 4.2558 -2.2241 0.1416 O 0 0 0 0 0 0 2.4542 -3.7980 0.4507 C 0 0 0 0 0 0 0.9445 -3.5303 0.4082 C 0 0 0 0 0 0 2.2556 -0.0062 -0.3207 C 0 0 0 0 0 0 3.2401 0.7315 0.3689 C 0 0 0 0 0 0 3.4554 2.0743 0.0119 C 0 0 0 0 0 0 2.6846 2.6215 -1.0306 C 0 0 0 0 0 0 1.7476 1.9212 -1.7025 N 0 0 0 0 0 0 1.5456 0.6356 -1.3550 C 0 0 0 0 0 0 4.6348 3.0264 0.8359 Cl 0 0 0 0 0 0 -5.0438 -0.0379 2.2093 H 0 0 0 0 0 0 -6.5728 0.1625 1.3163 H 0 0 0 0 0 0 -5.6058 -1.3175 1.0912 H 0 0 0 0 0 0 -3.5975 -1.7852 -1.3970 H 0 0 0 0 0 0 -1.3546 -2.8677 -1.3074 H 0 0 0 0 0 0 -0.0015 0.2089 1.4198 H 0 0 0 0 0 0 -2.2479 1.2819 1.3067 H 0 0 0 0 0 0 2.7797 -4.1733 1.4209 H 0 0 0 0 0 0 2.7701 -4.4946 -0.3258 H 0 0 0 0 0 0 0.4796 -3.7572 1.3684 H 0 0 0 0 0 0 0.4572 -4.1317 -0.3596 H 0 0 0 0 0 0 3.8185 0.2842 1.1642 H 0 0 0 0 0 0 2.8216 3.6494 -1.3327 H 0 0 0 0 0 0 0.7941 0.1077 -1.9237 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC00007001 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -32.3563 > 5.35636e-05 > 1 $$$$ ZINC03814766 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -5.4591 -0.6440 -1.1261 C 0 0 0 0 0 0 -4.5037 0.4731 -0.0525 S 0 0 0 0 0 0 -5.1083 0.4135 1.2853 O 0 0 0 0 0 0 -4.3825 1.7563 -0.7578 O 0 0 0 0 0 0 -2.8822 -0.2815 0.0273 C 0 0 0 0 0 0 -1.9130 0.0472 -0.9400 C 0 0 0 0 0 0 -0.6488 -0.5742 -0.8995 C 0 0 0 0 0 0 -0.3589 -1.5250 0.1058 C 0 0 0 0 0 0 -1.3429 -1.8620 1.0608 C 0 0 0 0 0 0 -2.6078 -1.2412 1.0206 C 0 0 0 0 0 0 0.9613 -2.1806 0.1653 C 0 0 0 0 0 0 2.1574 -1.5603 0.0625 C 0 0 0 0 0 0 3.1912 -2.6013 0.0882 C 0 0 0 0 0 0 4.4089 -2.4374 0.0347 O 0 0 0 0 0 0 2.5758 -3.9875 0.1688 C 0 0 0 0 0 0 1.0724 -3.6933 0.1941 C 0 0 0 0 0 0 2.4205 -0.1018 0.0783 C 0 0 0 0 0 0 3.3620 0.4665 -0.8049 C 0 0 0 0 0 0 3.5710 1.8569 -0.7749 C 0 0 0 0 0 0 2.8233 2.6348 0.1249 C 0 0 0 0 0 0 1.9001 1.9830 0.9621 C 0 0 0 0 0 0 1.6987 0.6491 0.9409 N 0 0 0 0 0 0 3.0348 4.3454 0.1977 Cl 0 0 0 0 0 0 -5.4923 -1.6302 -0.6691 H 0 0 0 0 0 0 -6.4659 -0.2424 -1.2197 H 0 0 0 0 0 0 -4.9831 -0.6879 -2.1028 H 0 0 0 0 0 0 -2.1426 0.7817 -1.6989 H 0 0 0 0 0 0 0.0953 -0.3118 -1.6375 H 0 0 0 0 0 0 -1.1287 -2.5836 1.8358 H 0 0 0 0 0 0 -3.3648 -1.4842 1.7527 H 0 0 0 0 0 0 2.9096 -4.4920 1.0756 H 0 0 0 0 0 0 2.8652 -4.5829 -0.6971 H 0 0 0 0 0 0 0.6038 -4.0988 1.0911 H 0 0 0 0 0 0 0.5740 -4.1204 -0.6769 H 0 0 0 0 0 0 3.9298 -0.1536 -1.4841 H 0 0 0 0 0 0 4.2919 2.3196 -1.4326 H 0 0 0 0 0 0 1.3048 2.5455 1.6663 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814766 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -12.8152 > 7.99264e-05 > 1 $$$$ ZINC00020207 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.3683 4.4369 -0.6259 C 0 0 0 0 0 0 2.2778 4.1030 0.3954 C 0 0 0 0 0 0 2.6483 2.7587 0.5967 C 0 0 0 0 0 0 2.1103 1.7356 -0.2129 C 0 0 0 0 0 0 1.2077 2.0829 -1.2427 C 0 0 0 0 0 0 0.8344 3.4257 -1.4470 C 0 0 0 0 0 0 2.5071 0.3478 0.0087 C 0 0 0 0 0 0 3.7643 -0.1749 0.1196 C 0 0 0 0 0 0 3.5491 -1.5698 0.2899 C 0 0 0 0 0 0 2.2625 -1.8765 0.2963 N 0 0 0 0 0 0 1.6067 -0.7016 0.1517 N 0 0 0 0 0 0 0.1895 -0.6974 0.1625 C 0 0 0 0 0 0 -0.5206 -1.6851 -0.5576 C 0 0 0 0 0 0 -1.9304 -1.6953 -0.5508 C 0 0 0 0 0 0 -2.6284 -0.7197 0.1869 C 0 0 0 0 0 0 -1.9322 0.2647 0.9132 C 0 0 0 0 0 0 -0.5226 0.2714 0.9061 C 0 0 0 0 0 0 -4.4190 -0.7027 0.1899 S 0 0 0 0 0 0 -4.9017 -1.6304 -0.8411 O 0 0 0 0 0 0 -4.9091 -0.7694 1.5720 O 0 0 0 0 0 0 -4.7800 0.8569 -0.3795 N 0 0 0 0 0 0 4.5657 -2.6634 0.4512 C 0 0 0 0 0 0 5.8053 -2.1703 0.4210 F 0 0 0 0 0 0 1.0844 5.4680 -0.7822 H 0 0 0 0 0 0 2.6932 4.8775 1.0241 H 0 0 0 0 0 0 3.3471 2.5083 1.3821 H 0 0 0 0 0 0 0.7989 1.3127 -1.8808 H 0 0 0 0 0 0 0.1413 3.6798 -2.2359 H 0 0 0 0 0 0 4.7041 0.3539 0.0673 H 0 0 0 0 0 0 0.0220 -2.4362 -1.1141 H 0 0 0 0 0 0 -2.4766 -2.4476 -1.1011 H 0 0 0 0 0 0 -2.4879 1.0015 1.4752 H 0 0 0 0 0 0 0.0095 1.0193 1.4759 H 0 0 0 0 0 0 -4.6282 0.8758 -1.3851 H 0 0 0 0 0 0 -5.7547 1.0513 -0.1615 H 0 0 0 0 0 0 4.4406 -3.1802 1.4026 H 0 0 0 0 0 0 4.4846 -3.3983 -0.3493 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC00020207 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -6.15743 > 5.16066e-05 > 1 $$$$ ZINC00021008 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.7327 -4.1298 0.0706 C 0 0 0 0 0 0 3.0427 -2.8108 0.0475 C 0 0 0 0 0 0 1.7167 -2.6804 0.0227 N 0 0 0 0 0 0 1.2833 -1.3473 0.0081 C 0 0 0 0 0 0 2.3409 -0.4583 0.0038 C 0 0 0 0 0 0 3.8858 -1.2736 0.0492 S 0 0 0 0 0 0 2.3400 1.0009 -0.0587 C 0 0 0 0 0 0 1.5327 1.6788 -0.9995 C 0 0 0 0 0 0 1.5239 3.0862 -1.0565 C 0 0 0 0 0 0 2.3258 3.8314 -0.1736 C 0 0 0 0 0 0 3.1353 3.1680 0.7660 C 0 0 0 0 0 0 3.1420 1.7603 0.8226 C 0 0 0 0 0 0 2.3185 5.1834 -0.2270 F 0 0 0 0 0 0 -0.1616 -1.0822 0.0100 C 0 0 0 0 0 0 -1.0331 -1.8977 -0.7481 C 0 0 0 0 0 0 -2.4204 -1.6480 -0.7581 C 0 0 0 0 0 0 -2.9387 -0.5736 -0.0109 C 0 0 0 0 0 0 -2.0859 0.2385 0.7604 C 0 0 0 0 0 0 -0.6995 -0.0163 0.7673 C 0 0 0 0 0 0 -4.7051 -0.2852 0.0192 S 0 0 0 0 0 0 -5.2844 -0.8385 -1.2125 O 0 0 0 0 0 0 -4.9375 1.1190 0.3838 O 0 0 0 0 0 0 -5.2971 -1.3087 1.4031 C 0 0 0 0 0 0 4.8112 -3.9933 0.1484 H 0 0 0 0 0 0 3.3903 -4.7147 0.9242 H 0 0 0 0 0 0 3.5132 -4.6803 -0.8441 H 0 0 0 0 0 0 0.9139 1.1190 -1.6861 H 0 0 0 0 0 0 0.9036 3.5980 -1.7773 H 0 0 0 0 0 0 3.7496 3.7432 1.4425 H 0 0 0 0 0 0 3.7654 1.2651 1.5529 H 0 0 0 0 0 0 -0.6324 -2.7186 -1.3262 H 0 0 0 0 0 0 -3.0882 -2.2685 -1.3387 H 0 0 0 0 0 0 -2.4996 1.0544 1.3361 H 0 0 0 0 0 0 -0.0472 0.6101 1.3589 H 0 0 0 0 0 0 -5.0576 -2.3499 1.1997 H 0 0 0 0 0 0 -4.8152 -0.9761 2.3196 H 0 0 0 0 0 0 -6.3747 -1.1819 1.4807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC00021008 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -13.6229 > 0.000121819 > 1 $$$$ ZINC03814600 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.1547 -5.0614 0.0528 C 0 0 0 0 0 0 -2.3647 -3.7949 0.0497 C 0 0 0 0 0 0 -1.0045 -3.6174 0.0032 C 0 0 0 0 0 0 -0.8217 -2.2409 0.0094 N 0 0 0 0 0 0 -2.0262 -1.6421 0.0906 C 0 0 0 0 0 0 -2.9911 -2.5532 0.0953 N 0 0 0 0 0 0 -2.2951 -0.2098 0.1556 C 0 0 0 0 0 0 -1.7746 0.5718 1.2085 C 0 0 0 0 0 0 -2.0251 1.9581 1.2493 C 0 0 0 0 0 0 -2.8016 2.5634 0.2418 C 0 0 0 0 0 0 -3.3319 1.7828 -0.8038 C 0 0 0 0 0 0 -3.0808 0.3968 -0.8445 C 0 0 0 0 0 0 -3.1046 4.2601 0.2906 Cl 0 0 0 0 0 0 0.3554 -1.4789 -0.0537 C 0 0 0 0 0 0 0.6128 -0.6394 -1.1590 C 0 0 0 0 0 0 1.8097 0.1052 -1.2184 C 0 0 0 0 0 0 2.7461 0.0022 -0.1697 C 0 0 0 0 0 0 2.5062 -0.8536 0.9248 C 0 0 0 0 0 0 1.3068 -1.5946 0.9800 C 0 0 0 0 0 0 4.2803 0.9248 -0.2551 S 0 0 0 0 0 0 4.0535 2.0982 -1.1080 O 0 0 0 0 0 0 4.7870 1.0827 1.1141 O 0 0 0 0 0 0 5.4262 -0.1801 -1.1383 C 0 0 0 0 0 0 -3.7868 -5.1233 0.9384 H 0 0 0 0 0 0 -3.8026 -5.1178 -0.8215 H 0 0 0 0 0 0 -2.5055 -5.9362 0.0446 H 0 0 0 0 0 0 -0.1975 -4.3360 -0.0473 H 0 0 0 0 0 0 -1.1986 0.1010 1.9912 H 0 0 0 0 0 0 -1.6312 2.5581 2.0565 H 0 0 0 0 0 0 -3.9357 2.2463 -1.5701 H 0 0 0 0 0 0 -3.4918 -0.2128 -1.6367 H 0 0 0 0 0 0 -0.1163 -0.5702 -1.9527 H 0 0 0 0 0 0 2.0089 0.7599 -2.0549 H 0 0 0 0 0 0 3.2359 -0.9285 1.7185 H 0 0 0 0 0 0 1.1022 -2.2510 1.8127 H 0 0 0 0 0 0 5.0322 -0.3865 -2.1309 H 0 0 0 0 0 0 6.3847 0.3289 -1.2226 H 0 0 0 0 0 0 5.5477 -1.0997 -0.5705 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814600 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -35.351 > 5.79842e-05 > 1 $$$$ ZINC03814715 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.4384 1.2880 0.6951 C 0 0 0 0 0 0 2.4690 2.6890 0.5498 C 0 0 0 0 0 0 1.6749 3.3130 -0.4299 C 0 0 0 0 0 0 0.8542 2.5338 -1.2661 C 0 0 0 0 0 0 0.8272 1.1328 -1.1203 C 0 0 0 0 0 0 1.6128 0.4958 -0.1326 C 0 0 0 0 0 0 1.5899 -0.9571 0.0278 C 0 0 0 0 0 0 2.6155 -1.8535 0.0904 C 0 0 0 0 0 0 2.0222 -3.1336 0.2150 C 0 0 0 0 0 0 0.7012 -3.0384 0.2416 N 0 0 0 0 0 0 0.4247 -1.7102 0.1525 N 0 0 0 0 0 0 -0.9271 -1.2896 0.1923 C 0 0 0 0 0 0 -1.8962 -1.9717 -0.5777 C 0 0 0 0 0 0 -3.2447 -1.5621 -0.5459 C 0 0 0 0 0 0 -3.6223 -0.4717 0.2604 C 0 0 0 0 0 0 -2.6683 0.2044 1.0452 C 0 0 0 0 0 0 -1.3203 -0.2070 1.0122 C 0 0 0 0 0 0 -5.3402 0.0313 0.3082 S 0 0 0 0 0 0 -5.7532 0.4800 -1.0269 O 0 0 0 0 0 0 -5.5501 0.8681 1.4965 O 0 0 0 0 0 0 -6.1568 -1.4281 0.6094 N 0 0 0 0 0 0 4.5934 -1.4504 -0.0106 Br 0 0 0 0 0 0 1.7088 5.0274 -0.6066 Cl 0 0 0 0 0 0 3.0565 0.8194 1.4479 H 0 0 0 0 0 0 3.1037 3.2867 1.1878 H 0 0 0 0 0 0 0.2478 3.0128 -2.0212 H 0 0 0 0 0 0 0.1971 0.5456 -1.7731 H 0 0 0 0 0 0 2.4935 -4.1034 0.2824 H 0 0 0 0 0 0 -1.6022 -2.8106 -1.1928 H 0 0 0 0 0 0 -3.9933 -2.0741 -1.1333 H 0 0 0 0 0 0 -2.9762 1.0324 1.6678 H 0 0 0 0 0 0 -0.5925 0.3090 1.6215 H 0 0 0 0 0 0 -7.1429 -1.2855 0.4021 H 0 0 0 0 0 0 -6.0300 -1.6752 1.5882 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814715 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -0.251347 > 5.32511e-05 > 1 $$$$ ZINC03814570 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.2720 -4.0093 0.1020 C 0 0 0 0 0 0 3.1937 -2.9834 0.0709 C 0 0 0 0 0 0 3.4332 -1.6736 0.0215 N 0 0 0 0 0 0 2.2715 -0.8895 -0.0091 C 0 0 0 0 0 0 1.1260 -1.6601 0.0458 C 0 0 0 0 0 0 1.4838 -3.3697 0.0976 S 0 0 0 0 0 0 -0.2760 -1.2542 0.0917 C 0 0 0 0 0 0 -1.2283 -1.8598 -0.7600 C 0 0 0 0 0 0 -2.5797 -1.4619 -0.7216 C 0 0 0 0 0 0 -2.9830 -0.4512 0.1698 C 0 0 0 0 0 0 -2.0496 0.1578 1.0288 C 0 0 0 0 0 0 -0.6998 -0.2450 0.9866 C 0 0 0 0 0 0 -4.7054 0.0348 0.2212 S 0 0 0 0 0 0 -5.1207 0.5049 -1.1060 O 0 0 0 0 0 0 -4.9317 0.8432 1.4261 O 0 0 0 0 0 0 -5.5057 -1.4401 0.4887 N 0 0 0 0 0 0 2.4132 0.5702 -0.0983 C 0 0 0 0 0 0 1.5282 1.3364 -0.8895 C 0 0 0 0 0 0 1.6643 2.7369 -0.9644 C 0 0 0 0 0 0 2.6909 3.3839 -0.2515 C 0 0 0 0 0 0 3.5817 2.6295 0.5346 C 0 0 0 0 0 0 3.4434 1.2291 0.6093 C 0 0 0 0 0 0 2.8579 5.0977 -0.3422 Cl 0 0 0 0 0 0 4.8400 -3.9236 1.0282 H 0 0 0 0 0 0 3.8460 -5.0107 0.0418 H 0 0 0 0 0 0 4.9486 -3.8647 -0.7403 H 0 0 0 0 0 0 -0.9240 -2.6303 -1.4540 H 0 0 0 0 0 0 -3.3120 -1.9188 -1.3717 H 0 0 0 0 0 0 -2.3719 0.9303 1.7122 H 0 0 0 0 0 0 0.0138 0.2271 1.6472 H 0 0 0 0 0 0 -5.3765 -1.7053 1.4624 H 0 0 0 0 0 0 -6.4929 -1.3023 0.2843 H 0 0 0 0 0 0 0.7410 0.8500 -1.4470 H 0 0 0 0 0 0 0.9831 3.3160 -1.5704 H 0 0 0 0 0 0 4.3718 3.1256 1.0789 H 0 0 0 0 0 0 4.1317 0.6552 1.2131 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814570 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -10.624 > 8.32198e-05 > 1 $$$$ ZINC03814711 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.8551 -3.5010 0.1075 C 0 0 0 0 0 0 3.0114 -2.2627 0.0595 C 0 0 0 0 0 0 3.4108 -0.9028 0.0256 C 0 0 0 0 0 0 2.2650 -0.1645 -0.0318 C 0 0 0 0 0 0 1.2220 -1.0870 0.0040 N 0 0 0 0 0 0 1.6913 -2.3628 0.0355 N 0 0 0 0 0 0 -0.1786 -0.8743 0.0075 C 0 0 0 0 0 0 -1.0090 -1.6621 -0.8219 C 0 0 0 0 0 0 -2.4045 -1.4616 -0.8276 C 0 0 0 0 0 0 -2.9674 -0.4730 0.0022 C 0 0 0 0 0 0 -2.1521 0.3064 0.8443 C 0 0 0 0 0 0 -0.7572 0.1036 0.8488 C 0 0 0 0 0 0 -4.7390 -0.2139 0.0207 S 0 0 0 0 0 0 -5.3852 -1.3100 -0.7125 O 0 0 0 0 0 0 -5.0296 1.1912 -0.2895 O 0 0 0 0 0 0 -5.1348 -0.4445 1.6567 N 0 0 0 0 0 0 2.0709 1.2822 -0.1143 C 0 0 0 0 0 0 1.2494 1.8501 -1.1142 C 0 0 0 0 0 0 1.0601 3.2441 -1.1825 C 0 0 0 0 0 0 1.6991 4.0870 -0.2539 C 0 0 0 0 0 0 2.5287 3.5336 0.7394 C 0 0 0 0 0 0 2.7136 2.1388 0.8059 C 0 0 0 0 0 0 5.0335 -0.3106 0.0243 Cl 0 0 0 0 0 0 3.9880 -3.9184 -0.8902 H 0 0 0 0 0 0 4.8434 -3.2880 0.5146 H 0 0 0 0 0 0 3.3968 -4.2669 0.7332 H 0 0 0 0 0 0 -0.5708 -2.4216 -1.4540 H 0 0 0 0 0 0 -3.0425 -2.0598 -1.4620 H 0 0 0 0 0 0 -2.6065 1.0536 1.4791 H 0 0 0 0 0 0 -0.1353 0.6997 1.5008 H 0 0 0 0 0 0 -5.0999 -1.4408 1.8604 H 0 0 0 0 0 0 -6.0740 -0.0827 1.8065 H 0 0 0 0 0 0 0.7574 1.2122 -1.8346 H 0 0 0 0 0 0 0.4263 3.6664 -1.9491 H 0 0 0 0 0 0 1.5567 5.1572 -0.3067 H 0 0 0 0 0 0 3.0258 4.1787 1.4496 H 0 0 0 0 0 0 3.3548 1.7226 1.5700 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814711 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -2.96392 > 9.71775e-05 > 1 $$$$ ZINC00581585 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.5303 -1.8792 -0.7398 C 0 0 0 0 0 0 -2.7524 -1.1786 -0.7975 C 0 0 0 0 0 0 -2.9526 -0.0545 0.0260 C 0 0 0 0 0 0 -1.9489 0.3697 0.9180 C 0 0 0 0 0 0 -0.7279 -0.3322 0.9761 C 0 0 0 0 0 0 -0.5093 -1.4475 0.1361 C 0 0 0 0 0 0 0.7600 -2.1960 0.2104 C 0 0 0 0 0 0 0.9138 -3.5155 0.1465 C 0 0 0 0 0 0 2.2243 -3.8653 0.2165 O 0 0 0 0 0 0 2.9542 -2.7267 0.2977 C 0 0 0 0 0 0 4.1796 -2.6815 0.3766 O 0 0 0 0 0 0 2.0422 -1.6688 0.2776 N 0 0 0 0 0 0 2.4030 -0.2991 0.1165 C 0 0 0 0 0 0 1.7829 0.5030 -0.8701 C 0 0 0 0 0 0 2.1412 1.8571 -1.0170 C 0 0 0 0 0 0 3.1266 2.4203 -0.1854 C 0 0 0 0 0 0 3.7563 1.6279 0.7920 C 0 0 0 0 0 0 3.3981 0.2741 0.9416 C 0 0 0 0 0 0 3.5633 4.0785 -0.3657 Cl 0 0 0 0 0 0 -4.5154 0.8159 -0.0523 S 0 0 0 0 0 0 -4.5872 1.7579 1.0718 O 0 0 0 0 0 0 -4.7652 1.2474 -1.4329 O 0 0 0 0 0 0 -5.6438 -0.4077 0.2881 N 0 0 0 0 0 0 -1.3793 -2.7375 -1.3787 H 0 0 0 0 0 0 -3.5402 -1.4887 -1.4693 H 0 0 0 0 0 0 -2.1192 1.2294 1.5503 H 0 0 0 0 0 0 0.0420 -0.0090 1.6628 H 0 0 0 0 0 0 0.1982 -4.3196 0.0613 H 0 0 0 0 0 0 1.0335 0.0873 -1.5272 H 0 0 0 0 0 0 1.6631 2.4650 -1.7708 H 0 0 0 0 0 0 4.5170 2.0590 1.4259 H 0 0 0 0 0 0 3.8942 -0.3207 1.6954 H 0 0 0 0 0 0 -5.6245 -0.5954 1.2878 H 0 0 0 0 0 0 -6.5628 -0.0725 0.0072 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC00581585 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 2.79205 > 7.42423e-05 > 1 $$$$ ZINC00021455 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.9603 -4.0890 -0.2598 C 0 0 0 0 0 0 -1.9134 -3.5028 0.4765 C 0 0 0 0 0 0 -1.8497 -2.1023 0.6176 C 0 0 0 0 0 0 -2.8276 -1.2736 0.0232 C 0 0 0 0 0 0 -3.8764 -1.8736 -0.7096 C 0 0 0 0 0 0 -3.9434 -3.2738 -0.8520 C 0 0 0 0 0 0 -2.7575 0.1887 0.1592 C 0 0 0 0 0 0 -1.6298 1.0623 0.2019 C 0 0 0 0 0 0 -2.1512 2.3170 0.3594 C 0 0 0 0 0 0 -3.5048 2.2309 0.4168 O 0 0 0 0 0 0 -3.8786 0.8873 0.2858 N 0 0 0 0 0 0 -1.5668 3.6905 0.4636 C 0 0 0 0 0 0 -0.5506 3.9340 -0.4909 O 0 0 0 0 0 0 -0.2073 0.7043 0.0746 C 0 0 0 0 0 0 0.7317 1.1336 1.0398 C 0 0 0 0 0 0 2.0939 0.7951 0.9178 C 0 0 0 0 0 0 2.5244 0.0270 -0.1786 C 0 0 0 0 0 0 1.6041 -0.4123 -1.1479 C 0 0 0 0 0 0 0.2433 -0.0702 -1.0189 C 0 0 0 0 0 0 4.2556 -0.4097 -0.3116 S 0 0 0 0 0 0 5.0767 0.8049 -0.2352 O 0 0 0 0 0 0 4.4183 -1.3781 -1.4036 O 0 0 0 0 0 0 4.5336 -1.2744 1.1242 N 0 0 0 0 0 0 -3.0116 -5.1631 -0.3678 H 0 0 0 0 0 0 -1.1605 -4.1270 0.9356 H 0 0 0 0 0 0 -1.0468 -1.6620 1.1903 H 0 0 0 0 0 0 -4.6340 -1.2520 -1.1659 H 0 0 0 0 0 0 -4.7502 -3.7205 -1.4150 H 0 0 0 0 0 0 -2.3521 4.4362 0.3341 H 0 0 0 0 0 0 -1.1563 3.8361 1.4629 H 0 0 0 0 0 0 -0.2443 4.8219 -0.3924 H 0 0 0 0 0 0 0.4090 1.7269 1.8826 H 0 0 0 0 0 0 2.8161 1.1211 1.6522 H 0 0 0 0 0 0 1.9449 -1.0020 -1.9865 H 0 0 0 0 0 0 -0.4583 -0.4021 -1.7713 H 0 0 0 0 0 0 4.1207 -2.1990 1.0278 H 0 0 0 0 0 0 5.5400 -1.3448 1.2566 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC00021455 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 2.82997 > 0.000124975 > 1 $$$$ ZINC03814637 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.0586 4.6635 -0.5920 C 0 0 0 0 0 0 3.6286 3.7184 0.3016 O 0 0 0 0 0 0 3.2574 2.3981 0.1735 C 0 0 0 0 0 0 3.8145 1.4876 1.0932 C 0 0 0 0 0 0 3.4892 0.1185 1.0426 C 0 0 0 0 0 0 2.5941 -0.3592 0.0648 C 0 0 0 0 0 0 2.0388 0.5426 -0.8675 C 0 0 0 0 0 0 2.3642 1.9119 -0.8134 C 0 0 0 0 0 0 2.2538 -1.7947 0.0302 C 0 0 0 0 0 0 1.0304 -2.3254 -0.1539 C 0 0 0 0 0 0 1.0839 -3.8340 -0.2168 C 0 0 0 0 0 0 2.5714 -4.1947 -0.0780 C 0 0 0 0 0 0 3.3246 -2.8601 0.0378 C 0 0 0 0 0 0 -0.2540 -1.5978 -0.1518 C 0 0 0 0 0 0 -0.5172 -0.5934 0.8077 C 0 0 0 0 0 0 -1.7436 0.1002 0.7880 C 0 0 0 0 0 0 -2.7038 -0.2116 -0.1935 C 0 0 0 0 0 0 -2.4583 -1.2239 -1.1413 C 0 0 0 0 0 0 -1.2301 -1.9152 -1.1217 C 0 0 0 0 0 0 -4.2802 0.6365 -0.1906 S 0 0 0 0 0 0 -4.0981 1.9489 0.4445 O 0 0 0 0 0 0 -4.8605 0.5374 -1.5369 O 0 0 0 0 0 0 -5.3187 -0.3632 0.9208 C 0 0 0 0 0 0 3.4374 5.6574 -0.3540 H 0 0 0 0 0 0 3.3288 4.4472 -1.6264 H 0 0 0 0 0 0 1.9720 4.6945 -0.5003 H 0 0 0 0 0 0 4.4980 1.8479 1.8480 H 0 0 0 0 0 0 3.9239 -0.5580 1.7633 H 0 0 0 0 0 0 1.3586 0.1884 -1.6283 H 0 0 0 0 0 0 1.9139 2.5681 -1.5420 H 0 0 0 0 0 0 0.6716 -4.1952 -1.1591 H 0 0 0 0 0 0 0.4986 -4.2599 0.5990 H 0 0 0 0 0 0 2.7370 -4.8088 0.8082 H 0 0 0 0 0 0 2.9194 -4.7663 -0.9394 H 0 0 0 0 0 0 3.9149 -2.8121 0.9532 H 0 0 0 0 0 0 3.9953 -2.7104 -0.8093 H 0 0 0 0 0 0 0.2218 -0.3479 1.5575 H 0 0 0 0 0 0 -1.9498 0.8750 1.5128 H 0 0 0 0 0 0 -3.2091 -1.4551 -1.8835 H 0 0 0 0 0 0 -1.0377 -2.6804 -1.8598 H 0 0 0 0 0 0 -4.8641 -0.3796 1.9086 H 0 0 0 0 0 0 -6.3025 0.0984 0.9705 H 0 0 0 0 0 0 -5.3989 -1.3703 0.5183 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814637 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 3.60818 > 8.22243e-05 > 1 $$$$ ZINC00022442 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.5153 2.1911 -0.4089 C 0 0 0 0 0 0 3.0353 2.3779 -0.5260 C 0 0 0 0 0 0 2.3796 3.5291 -0.8626 C 0 0 0 0 0 0 0.9882 3.2652 -0.8600 C 0 0 0 0 0 0 0.8191 1.9538 -0.5284 C 0 0 0 0 0 0 2.0735 1.3849 -0.2919 N 0 0 0 0 0 0 2.2907 -0.0185 0.0965 C 0 0 0 0 0 0 3.1719 -0.1973 1.3520 C 0 0 0 0 0 0 3.2635 -1.6807 1.7487 C 0 0 0 0 0 0 3.7777 -2.5342 0.5774 C 0 0 0 0 0 0 2.8990 -2.3623 -0.6726 C 0 0 0 0 0 0 2.7861 -0.8828 -1.0813 C 0 0 0 0 0 0 3.7865 -3.8157 0.9367 F 0 0 0 0 0 0 -0.4165 1.1933 -0.4058 C 0 0 0 0 0 0 -1.2425 1.3639 0.7255 C 0 0 0 0 0 0 -2.4367 0.6263 0.8536 C 0 0 0 0 0 0 -2.8006 -0.2872 -0.1541 C 0 0 0 0 0 0 -1.9935 -0.4536 -1.2956 C 0 0 0 0 0 0 -0.8008 0.2870 -1.4177 C 0 0 0 0 0 0 -4.3413 -1.1884 -0.0194 S 0 0 0 0 0 0 -4.6988 -1.2826 1.4026 O 0 0 0 0 0 0 -4.2398 -2.4018 -0.8418 O 0 0 0 0 0 0 -5.5629 -0.0973 -0.8134 C 0 0 0 0 0 0 4.8485 1.2335 -0.8010 H 0 0 0 0 0 0 5.0410 2.9630 -0.9714 H 0 0 0 0 0 0 4.8361 2.2773 0.6291 H 0 0 0 0 0 0 2.8548 4.4722 -1.0923 H 0 0 0 0 0 0 0.1919 3.9587 -1.0876 H 0 0 0 0 0 0 1.3240 -0.4289 0.3854 H 0 0 0 0 0 0 4.1816 0.1671 1.1857 H 0 0 0 0 0 0 2.7622 0.3848 2.1783 H 0 0 0 0 0 0 2.2814 -2.0397 2.0600 H 0 0 0 0 0 0 3.9206 -1.7975 2.6112 H 0 0 0 0 0 0 4.8127 -2.2749 0.3484 H 0 0 0 0 0 0 1.9033 -2.7617 -0.4738 H 0 0 0 0 0 0 3.3050 -2.9485 -1.4976 H 0 0 0 0 0 0 2.0997 -0.7886 -1.9230 H 0 0 0 0 0 0 3.7520 -0.5347 -1.4407 H 0 0 0 0 0 0 -0.9530 2.0605 1.4997 H 0 0 0 0 0 0 -3.0708 0.7492 1.7201 H 0 0 0 0 0 0 -2.2912 -1.1512 -2.0655 H 0 0 0 0 0 0 -0.1756 0.1616 -2.2901 H 0 0 0 0 0 0 -5.5953 0.8469 -0.2748 H 0 0 0 0 0 0 -5.2732 0.0619 -1.8495 H 0 0 0 0 0 0 -6.5334 -0.5866 -0.7680 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC00022442 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -7.11278 > 5.89521e-05 > 1 $$$$ ZINC03814717 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.9363 3.7932 -0.5289 C 0 0 0 0 0 0 2.6271 3.2668 0.5788 C 0 0 0 0 0 0 2.7293 1.8722 0.7475 C 0 0 0 0 0 0 2.1446 0.9911 -0.1880 C 0 0 0 0 0 0 1.4580 1.5294 -1.2986 C 0 0 0 0 0 0 1.3517 2.9234 -1.4686 C 0 0 0 0 0 0 2.2349 -0.4553 -0.0022 C 0 0 0 0 0 0 3.3067 -1.3036 0.0454 C 0 0 0 0 0 0 2.7739 -2.6042 0.2238 C 0 0 0 0 0 0 1.4506 -2.5727 0.2827 N 0 0 0 0 0 0 1.1112 -1.2621 0.1636 N 0 0 0 0 0 0 -0.2600 -0.9052 0.2069 C 0 0 0 0 0 0 -1.2046 -1.6694 -0.5157 C 0 0 0 0 0 0 -2.5713 -1.3258 -0.4833 C 0 0 0 0 0 0 -2.9928 -0.2180 0.2760 C 0 0 0 0 0 0 -2.0639 0.5407 1.0138 C 0 0 0 0 0 0 -0.6977 0.1948 0.9803 C 0 0 0 0 0 0 -4.7330 0.2012 0.3263 S 0 0 0 0 0 0 -5.1870 0.5611 -1.0225 O 0 0 0 0 0 0 -4.9694 1.0850 1.4750 O 0 0 0 0 0 0 -5.4708 -1.2800 0.7124 N 0 0 0 0 0 0 4.7325 -0.9805 -0.0858 N 0 3 0 0 0 0 5.5310 -1.8999 0.0535 O 0 0 0 0 0 0 5.0554 0.1763 -0.3270 O 0 5 0 0 0 0 1.8585 4.8633 -0.6600 H 0 0 0 0 0 0 3.0823 3.9329 1.2978 H 0 0 0 0 0 0 3.2652 1.4780 1.5990 H 0 0 0 0 0 0 1.0047 0.8693 -2.0245 H 0 0 0 0 0 0 0.8228 3.3255 -2.3210 H 0 0 0 0 0 0 3.2935 -3.5485 0.3009 H 0 0 0 0 0 0 -0.8777 -2.5206 -1.0961 H 0 0 0 0 0 0 -3.3006 -1.9013 -1.0351 H 0 0 0 0 0 0 -2.4041 1.3820 1.6004 H 0 0 0 0 0 0 0.0091 0.7765 1.5538 H 0 0 0 0 0 0 -6.4659 -1.1965 0.5161 H 0 0 0 0 0 0 -5.3163 -1.4720 1.6995 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > cox2_clustered_3D_MM.sdf > ZINC03814717 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -6.01428 > 0.0001103 > 1 $$$$ ZINC00601201 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.9500 1.4818 0.8487 C 0 0 0 0 0 0 2.8661 2.8884 0.8508 C 0 0 0 0 0 0 2.0326 3.5452 -0.0734 C 0 0 0 0 0 0 1.2876 2.7945 -1.0016 C 0 0 0 0 0 0 1.3748 1.3883 -1.0022 C 0 0 0 0 0 0 2.1987 0.7178 -0.0702 C 0 0 0 0 0 0 2.3027 -0.7393 -0.0588 C 0 0 0 0 0 0 3.4256 -1.5159 -0.0383 C 0 0 0 0 0 0 2.9307 -2.8479 -0.0703 C 0 0 0 0 0 0 1.6092 -2.8872 -0.0937 N 0 0 0 0 0 0 1.2077 -1.5957 -0.0606 N 0 0 0 0 0 0 -0.1786 -1.3070 -0.0354 C 0 0 0 0 0 0 -1.0530 -1.9899 -0.9108 C 0 0 0 0 0 0 -2.4351 -1.7124 -0.8943 C 0 0 0 0 0 0 -2.9398 -0.7521 0.0035 C 0 0 0 0 0 0 -2.0803 -0.0775 0.8912 C 0 0 0 0 0 0 -0.6989 -0.3574 0.8733 C 0 0 0 0 0 0 -4.6945 -0.3989 0.0502 S 0 0 0 0 0 0 -5.4046 -1.4289 -0.7189 O 0 0 0 0 0 0 -4.9108 1.0309 -0.2026 O 0 0 0 0 0 0 -5.0902 -0.6721 1.6797 N 0 0 0 0 0 0 3.7090 -4.1342 -0.0813 C 0 0 0 0 0 0 5.1058 -3.9277 0.0085 O 0 0 0 0 0 0 1.9274 5.2660 -0.0704 Cl 0 0 0 0 0 0 3.5926 0.9837 1.5606 H 0 0 0 0 0 0 3.4414 3.4651 1.5603 H 0 0 0 0 0 0 0.6512 3.2987 -1.7143 H 0 0 0 0 0 0 0.8044 0.8210 -1.7237 H 0 0 0 0 0 0 4.4561 -1.1948 -0.0230 H 0 0 0 0 0 0 -0.6576 -2.7277 -1.5946 H 0 0 0 0 0 0 -3.1072 -2.2302 -1.5633 H 0 0 0 0 0 0 -2.4909 0.6486 1.5781 H 0 0 0 0 0 0 -0.0410 0.1550 1.5600 H 0 0 0 0 0 0 -5.1098 -1.6760 1.8437 H 0 0 0 0 0 0 -6.0064 -0.2644 1.8529 H 0 0 0 0 0 0 3.3952 -4.7661 0.7504 H 0 0 0 0 0 0 3.4955 -4.6896 -0.9953 H 0 0 0 0 0 0 5.5298 -4.7710 -0.0046 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC00601201 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -12.6235 > 7.47841e-05 > 1 $$$$ ZINC03814716 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.4628 4.8175 -0.2349 C 0 0 0 0 0 0 2.4346 3.3040 -0.1821 C 0 0 0 0 0 0 3.1058 2.6179 0.8495 C 0 0 0 0 0 0 3.0795 1.2107 0.8954 C 0 0 0 0 0 0 2.3834 0.4718 -0.0856 C 0 0 0 0 0 0 1.7235 1.1673 -1.1225 C 0 0 0 0 0 0 1.7450 2.5743 -1.1705 C 0 0 0 0 0 0 2.3528 -0.9893 -0.0288 C 0 0 0 0 0 0 3.3875 -1.8866 0.0005 C 0 0 0 0 0 0 2.7348 -3.1485 0.0154 C 0 0 0 0 0 0 1.4166 -3.0452 0.0039 N 0 0 0 0 0 0 1.1671 -1.7163 -0.0013 N 0 0 0 0 0 0 -0.1778 -1.2686 0.0115 C 0 0 0 0 0 0 -1.1325 -1.8950 -0.8220 C 0 0 0 0 0 0 -2.4734 -1.4596 -0.8208 C 0 0 0 0 0 0 -2.8580 -0.3976 0.0201 C 0 0 0 0 0 0 -1.9201 0.2229 0.8665 C 0 0 0 0 0 0 -0.5802 -0.2147 0.8641 C 0 0 0 0 0 0 -4.5590 0.1607 0.0467 S 0 0 0 0 0 0 -5.3823 -0.7947 -0.7055 O 0 0 0 0 0 0 -4.6042 1.6004 -0.2366 O 0 0 0 0 0 0 -4.9904 -0.0294 1.6789 N 0 0 0 0 0 0 4.7804 -1.6396 -0.0024 C 0 0 0 0 0 0 5.9190 -1.4368 -0.0027 N 0 0 0 0 0 0 3.3073 5.1573 -0.8349 H 0 0 0 0 0 0 1.5467 5.2091 -0.6783 H 0 0 0 0 0 0 2.5591 5.2419 0.7650 H 0 0 0 0 0 0 3.6451 3.1667 1.6085 H 0 0 0 0 0 0 3.5978 0.6974 1.6927 H 0 0 0 0 0 0 1.1917 0.6188 -1.8869 H 0 0 0 0 0 0 1.2316 3.0892 -1.9702 H 0 0 0 0 0 0 3.1789 -4.1336 0.0302 H 0 0 0 0 0 0 -0.8324 -2.7114 -1.4637 H 0 0 0 0 0 0 -3.2053 -1.9337 -1.4587 H 0 0 0 0 0 0 -2.2392 1.0306 1.5095 H 0 0 0 0 0 0 0.1341 0.2614 1.5198 H 0 0 0 0 0 0 -5.1290 -1.0203 1.8635 H 0 0 0 0 0 0 -5.8529 0.4866 1.8378 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 3 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814716 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -9.52996 > 7.78982e-05 > 1 $$$$ ZINC03814725 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.8036 -4.6493 -0.2188 C 0 0 0 0 0 0 -1.7740 -4.2488 0.7191 C 0 0 0 0 0 0 -2.2190 -2.9123 0.7448 C 0 0 0 0 0 0 -1.6965 -1.9625 -0.1590 C 0 0 0 0 0 0 -0.7326 -2.3783 -1.1045 C 0 0 0 0 0 0 -0.2839 -3.7132 -1.1326 C 0 0 0 0 0 0 -2.1708 -0.5816 -0.1175 C 0 0 0 0 0 0 -3.4560 -0.1187 -0.0980 C 0 0 0 0 0 0 -3.3186 1.2967 -0.0915 C 0 0 0 0 0 0 -2.0489 1.6713 -0.0928 N 0 0 0 0 0 0 -1.3305 0.5250 -0.0822 N 0 0 0 0 0 0 0.0838 0.5987 -0.0401 C 0 0 0 0 0 0 0.8213 -0.2226 0.8430 C 0 0 0 0 0 0 2.2280 -0.1410 0.8784 C 0 0 0 0 0 0 2.8951 0.7663 0.0339 C 0 0 0 0 0 0 2.1703 1.6017 -0.8379 C 0 0 0 0 0 0 0.7634 1.5175 -0.8719 C 0 0 0 0 0 0 4.6811 0.8711 0.1032 S 0 0 0 0 0 0 5.2586 -0.4484 -0.1807 O 0 0 0 0 0 0 5.1136 2.0695 -0.6271 O 0 0 0 0 0 0 4.9755 1.1895 1.7459 N 0 0 0 0 0 0 -4.3994 2.3420 -0.0742 C 0 0 0 0 0 0 -5.5658 1.8232 -0.4599 F 0 0 0 0 0 0 -4.5301 2.8538 1.1497 F 0 0 0 0 0 0 -0.4609 -5.6742 -0.2400 H 0 0 0 0 0 0 -2.1777 -4.9663 1.4189 H 0 0 0 0 0 0 -2.9631 -2.6107 1.4680 H 0 0 0 0 0 0 -0.3320 -1.6677 -1.8132 H 0 0 0 0 0 0 0.4577 -4.0185 -1.8569 H 0 0 0 0 0 0 -4.3640 -0.7022 -0.1039 H 0 0 0 0 0 0 0.3104 -0.9151 1.4962 H 0 0 0 0 0 0 2.8035 -0.7662 1.5459 H 0 0 0 0 0 0 2.6941 2.3009 -1.4735 H 0 0 0 0 0 0 0.1999 2.1574 -1.5359 H 0 0 0 0 0 0 5.9645 1.0306 1.9245 H 0 0 0 0 0 0 4.7296 2.1581 1.9367 H 0 0 0 0 0 0 -4.1641 3.1645 -0.7493 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 37 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814725 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -3.51277 > 4.81737e-05 > 1 $$$$ ZINC00020206 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.9039 2.0503 0.7310 C 0 0 0 0 0 0 2.6737 3.4381 0.6485 C 0 0 0 0 0 0 1.7996 3.9501 -0.3277 C 0 0 0 0 0 0 1.1590 3.0744 -1.2231 C 0 0 0 0 0 0 1.3906 1.6871 -1.1393 C 0 0 0 0 0 0 2.2580 1.1613 -0.1554 C 0 0 0 0 0 0 2.5106 -0.2739 -0.0605 C 0 0 0 0 0 0 3.7089 -0.9293 -0.0165 C 0 0 0 0 0 0 3.3466 -2.3034 0.0319 C 0 0 0 0 0 0 2.0342 -2.4782 0.0326 N 0 0 0 0 0 0 1.5055 -1.2335 0.0035 N 0 0 0 0 0 0 0.0967 -1.0829 0.0364 C 0 0 0 0 0 0 -0.7172 -1.9178 -0.7630 C 0 0 0 0 0 0 -2.1203 -1.7815 -0.7351 C 0 0 0 0 0 0 -2.7078 -0.8137 0.1022 C 0 0 0 0 0 0 -1.9077 0.0184 0.9077 C 0 0 0 0 0 0 -0.5053 -0.1210 0.8797 C 0 0 0 0 0 0 -4.4867 -0.6115 0.1382 S 0 0 0 0 0 0 -5.0723 -1.3973 -0.9554 O 0 0 0 0 0 0 -4.9676 -0.7392 1.5192 O 0 0 0 0 0 0 -4.6865 1.0181 -0.2981 N 0 0 0 0 0 0 4.3718 -3.3377 0.0692 C 0 0 0 0 0 0 5.1905 -4.1560 0.0985 N 0 0 0 0 0 0 1.5770 5.2818 -0.4067 F 0 0 0 0 0 0 3.5767 1.6662 1.4843 H 0 0 0 0 0 0 3.1663 4.1143 1.3318 H 0 0 0 0 0 0 0.4927 3.4718 -1.9745 H 0 0 0 0 0 0 0.8985 1.0235 -1.8358 H 0 0 0 0 0 0 4.6982 -0.4975 -0.0378 H 0 0 0 0 0 0 -0.2620 -2.6665 -1.3961 H 0 0 0 0 0 0 -2.7460 -2.4176 -1.3447 H 0 0 0 0 0 0 -2.3810 0.7504 1.5465 H 0 0 0 0 0 0 0.1036 0.5081 1.5124 H 0 0 0 0 0 0 -4.5608 1.1002 -1.3042 H 0 0 0 0 0 0 -5.6280 1.2993 -0.0329 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 3 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC00020206 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 1.20617 > 8.22319e-05 > 1 $$$$ ZINC00009969 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -5.4483 0.8758 -1.0678 C 0 0 0 0 0 0 -4.5688 -0.2641 0.0460 S 0 0 0 0 0 0 -4.5573 -1.5833 -0.6005 O 0 0 0 0 0 0 -5.1466 -0.0967 1.3864 O 0 0 0 0 0 0 -2.8915 0.3614 0.0757 C 0 0 0 0 0 0 -2.5270 1.3341 1.0267 C 0 0 0 0 0 0 -1.2171 1.8548 1.0265 C 0 0 0 0 0 0 -0.2774 1.4057 0.0728 C 0 0 0 0 0 0 -0.6561 0.4410 -0.8888 C 0 0 0 0 0 0 -1.9653 -0.0807 -0.8884 C 0 0 0 0 0 0 1.0901 1.9586 0.0889 C 0 0 0 0 0 0 2.2299 1.2465 -0.0385 C 0 0 0 0 0 0 3.3444 2.1991 -0.0509 C 0 0 0 0 0 0 4.5404 1.9249 -0.1145 O 0 0 0 0 0 0 2.8452 3.6309 0.0167 C 0 0 0 0 0 0 1.3239 3.4575 0.0941 C 0 0 0 0 0 0 2.3822 -0.2257 -0.0139 C 0 0 0 0 0 0 1.6752 -1.0079 0.9278 C 0 0 0 0 0 0 1.8177 -2.4084 0.9363 C 0 0 0 0 0 0 2.6651 -3.0371 0.0055 C 0 0 0 0 0 0 3.3737 -2.2645 -0.9330 C 0 0 0 0 0 0 3.2344 -0.8634 -0.9433 C 0 0 0 0 0 0 4.1867 -2.8689 -1.8305 F 0 0 0 0 0 0 1.1372 -3.1497 1.8410 F 0 0 0 0 0 0 -4.9846 0.8378 -2.0508 H 0 0 0 0 0 0 -6.4847 0.5511 -1.1325 H 0 0 0 0 0 0 -5.3982 1.8813 -0.6567 H 0 0 0 0 0 0 -3.2526 1.6661 1.7560 H 0 0 0 0 0 0 -0.9384 2.5908 1.7670 H 0 0 0 0 0 0 0.0519 0.0968 -1.6293 H 0 0 0 0 0 0 -2.2640 -0.8225 -1.6158 H 0 0 0 0 0 0 3.1531 4.1816 -0.8721 H 0 0 0 0 0 0 3.2477 4.1263 0.9003 H 0 0 0 0 0 0 0.8341 3.9136 -0.7671 H 0 0 0 0 0 0 0.9189 3.9107 0.9991 H 0 0 0 0 0 0 1.0218 -0.5438 1.6523 H 0 0 0 0 0 0 2.7727 -4.1113 0.0126 H 0 0 0 0 0 0 3.7902 -0.2849 -1.6677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 38 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC00009969 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -3.8374 > 9.94366e-05 > 1 $$$$ ZINC03814618 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -5.4146 -1.1194 1.1255 C 0 0 0 0 0 0 -4.5152 0.1971 0.2468 S 0 0 0 0 0 0 -5.0422 0.2542 -1.1225 O 0 0 0 0 0 0 -4.5288 1.3894 1.1036 O 0 0 0 0 0 0 -2.8258 -0.3949 0.1585 C 0 0 0 0 0 0 -1.9280 -0.1050 1.2059 C 0 0 0 0 0 0 -0.6035 -0.5868 1.1420 C 0 0 0 0 0 0 -0.1813 -1.3517 0.0330 C 0 0 0 0 0 0 -1.0913 -1.6584 -0.9990 C 0 0 0 0 0 0 -2.4174 -1.1802 -0.9389 C 0 0 0 0 0 0 1.1301 -1.8546 -0.0360 N 0 0 0 0 0 0 1.5997 -3.1643 -0.0471 C 0 0 0 0 0 0 2.9719 -3.0685 -0.0916 C 0 0 0 0 0 0 3.3204 -1.7167 -0.1194 N 0 0 0 0 0 0 2.1883 -1.0234 -0.1061 C 0 0 0 0 0 0 2.1593 0.4341 -0.1533 C 0 0 0 0 0 0 1.4878 1.1056 -1.1969 C 0 0 0 0 0 0 1.4501 2.5142 -1.2207 C 0 0 0 0 0 0 2.0890 3.2533 -0.2060 C 0 0 0 0 0 0 2.7699 2.5850 0.8300 C 0 0 0 0 0 0 2.8071 1.1764 0.8542 C 0 0 0 0 0 0 2.0391 4.9764 -0.2341 Cl 0 0 0 0 0 0 3.9325 -4.1232 -0.1056 C 0 0 0 0 0 0 4.6936 -4.9970 -0.1148 N 0 0 0 0 0 0 -5.3490 -2.0428 0.5547 H 0 0 0 0 0 0 -4.9880 -1.2454 2.1181 H 0 0 0 0 0 0 -6.4561 -0.8143 1.2106 H 0 0 0 0 0 0 -2.2559 0.4930 2.0446 H 0 0 0 0 0 0 0.0960 -0.3696 1.9356 H 0 0 0 0 0 0 -0.7605 -2.2554 -1.8358 H 0 0 0 0 0 0 -3.1183 -1.4005 -1.7318 H 0 0 0 0 0 0 0.9637 -4.0383 -0.0082 H 0 0 0 0 0 0 1.0172 0.5385 -1.9863 H 0 0 0 0 0 0 0.9403 3.0313 -2.0205 H 0 0 0 0 0 0 3.2682 3.1533 1.6017 H 0 0 0 0 0 0 3.3364 0.6568 1.6403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 23 24 3 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814618 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -2.38242 > 7.32766e-05 > 1 $$$$ ZINC03814617 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -5.4564 -1.3423 1.0190 C 0 0 0 0 0 0 -4.6060 0.0098 0.1457 S 0 0 0 0 0 0 -5.0831 0.0074 -1.2431 O 0 0 0 0 0 0 -4.7262 1.2154 0.9750 O 0 0 0 0 0 0 -2.8819 -0.4797 0.1341 C 0 0 0 0 0 0 -2.0440 -0.1120 1.2066 C 0 0 0 0 0 0 -0.6926 -0.5172 1.2054 C 0 0 0 0 0 0 -0.1843 -1.2833 0.1341 C 0 0 0 0 0 0 -1.0339 -1.6671 -0.9232 C 0 0 0 0 0 0 -2.3865 -1.2657 -0.9262 C 0 0 0 0 0 0 1.1530 -1.7118 0.1289 N 0 0 0 0 0 0 1.6858 -2.9939 0.1713 C 0 0 0 0 0 0 3.0475 -2.8179 0.1746 C 0 0 0 0 0 0 3.3327 -1.4551 0.1233 N 0 0 0 0 0 0 2.1652 -0.8242 0.0757 C 0 0 0 0 0 0 2.0578 0.6277 -0.0127 C 0 0 0 0 0 0 1.3962 1.2334 -1.1017 C 0 0 0 0 0 0 1.2819 2.6367 -1.1664 C 0 0 0 0 0 0 1.8343 3.4360 -0.1465 C 0 0 0 0 0 0 2.5051 2.8337 0.9357 C 0 0 0 0 0 0 2.6187 1.4305 1.0004 C 0 0 0 0 0 0 1.6913 5.1525 -0.2248 Cl 0 0 0 0 0 0 4.1380 -3.8425 0.2241 C 0 0 0 0 0 0 3.6739 -5.0931 0.2819 F 0 0 0 0 0 0 -5.3114 -2.2708 0.4714 H 0 0 0 0 0 0 -5.0605 -1.4223 2.0288 H 0 0 0 0 0 0 -6.5171 -1.1012 1.0587 H 0 0 0 0 0 0 -2.4383 0.4849 2.0168 H 0 0 0 0 0 0 -0.0373 -0.2424 2.0185 H 0 0 0 0 0 0 -0.6350 -2.2655 -1.7287 H 0 0 0 0 0 0 -3.0418 -1.5471 -1.7384 H 0 0 0 0 0 0 1.0978 -3.9014 0.2100 H 0 0 0 0 0 0 0.9925 0.6192 -1.8928 H 0 0 0 0 0 0 0.7793 3.1032 -2.0010 H 0 0 0 0 0 0 2.9365 3.4483 1.7120 H 0 0 0 0 0 0 3.1398 0.9597 1.8219 H 0 0 0 0 0 0 4.7721 -3.7746 -0.6591 H 0 0 0 0 0 0 4.7700 -3.6925 1.0986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814617 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -25.6631 > 7.70787e-05 > 1 $$$$ ZINC03814654 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.1799 -4.2361 -1.2402 C 0 0 0 0 0 0 -3.7566 -3.3052 -0.3367 O 0 0 0 0 0 0 -3.2689 -2.0153 -0.3249 C 0 0 0 0 0 0 -2.2372 -1.5516 -1.1799 C 0 0 0 0 0 0 -1.7921 -0.2176 -1.1045 C 0 0 0 0 0 0 -2.3653 0.6723 -0.1718 C 0 0 0 0 0 0 -3.3959 0.2187 0.6749 C 0 0 0 0 0 0 -3.8421 -1.1139 0.5989 C 0 0 0 0 0 0 -4.8301 -1.5286 1.4277 F 0 0 0 0 0 0 -1.9059 2.0711 -0.0719 C 0 0 0 0 0 0 -0.6307 2.5006 -0.1026 C 0 0 0 0 0 0 -0.5511 4.0084 -0.0598 C 0 0 0 0 0 0 -2.0099 4.4924 -0.0613 C 0 0 0 0 0 0 -2.8800 3.2256 -0.0852 C 0 0 0 0 0 0 0.5803 1.6609 -0.0318 C 0 0 0 0 0 0 1.6596 1.9286 -0.9020 C 0 0 0 0 0 0 2.8195 1.1291 -0.8543 C 0 0 0 0 0 0 2.8958 0.0644 0.0635 C 0 0 0 0 0 0 1.8298 -0.2024 0.9441 C 0 0 0 0 0 0 0.6709 0.5983 0.8962 C 0 0 0 0 0 0 4.3796 -0.9359 0.1190 S 0 0 0 0 0 0 4.3547 -1.7504 1.3406 O 0 0 0 0 0 0 4.6110 -1.5392 -1.1992 O 0 0 0 0 0 0 5.6047 0.2188 0.3493 N 0 0 0 0 0 0 -3.3222 -3.9270 -2.2765 H 0 0 0 0 0 0 -2.1154 -4.3745 -1.0457 H 0 0 0 0 0 0 -3.6652 -5.2042 -1.1163 H 0 0 0 0 0 0 -1.7698 -2.1999 -1.9045 H 0 0 0 0 0 0 -1.0076 0.1190 -1.7672 H 0 0 0 0 0 0 -3.8485 0.8829 1.3953 H 0 0 0 0 0 0 -0.0325 4.3246 0.8462 H 0 0 0 0 0 0 -0.0017 4.3918 -0.9198 H 0 0 0 0 0 0 -2.2119 5.1180 -0.9319 H 0 0 0 0 0 0 -2.2202 5.0920 0.8254 H 0 0 0 0 0 0 -3.4890 3.1835 -0.9892 H 0 0 0 0 0 0 -3.5455 3.1814 0.7772 H 0 0 0 0 0 0 1.5993 2.7388 -1.6142 H 0 0 0 0 0 0 3.6514 1.3175 -1.5177 H 0 0 0 0 0 0 1.9046 -1.0191 1.6476 H 0 0 0 0 0 0 -0.1471 0.3926 1.5720 H 0 0 0 0 0 0 5.5748 0.5324 1.3167 H 0 0 0 0 0 0 6.4970 -0.2261 0.1463 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814654 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 10.8585 > 6.10834e-05 > 1 $$$$ ZINC03814684 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.7196 1.9846 0.8176 C 0 0 0 0 0 0 2.4850 3.3730 0.8717 C 0 0 0 0 0 0 1.5563 3.9648 -0.0045 C 0 0 0 0 0 0 0.8665 3.1677 -0.9366 C 0 0 0 0 0 0 1.1040 1.7800 -0.9893 C 0 0 0 0 0 0 2.0253 1.1734 -0.1059 C 0 0 0 0 0 0 2.2854 -0.2635 -0.1501 C 0 0 0 0 0 0 3.4860 -0.9143 -0.1947 C 0 0 0 0 0 0 3.1380 -2.2934 -0.2566 C 0 0 0 0 0 0 1.8260 -2.4697 -0.2420 N 0 0 0 0 0 0 1.2888 -1.2317 -0.1478 N 0 0 0 0 0 0 -0.1187 -1.0953 -0.0670 C 0 0 0 0 0 0 -0.9464 -1.8374 -0.9395 C 0 0 0 0 0 0 -2.3484 -1.7097 -0.8673 C 0 0 0 0 0 0 -2.9203 -0.8412 0.0816 C 0 0 0 0 0 0 -2.1060 -0.1095 0.9676 C 0 0 0 0 0 0 -0.7041 -0.2393 0.8938 C 0 0 0 0 0 0 -4.7027 -0.6985 0.1769 S 0 0 0 0 0 0 -5.2187 -0.1816 -1.0964 O 0 0 0 0 0 0 -5.0555 -0.0721 1.4574 O 0 0 0 0 0 0 -5.2083 -2.3168 0.2893 N 0 0 0 0 0 0 4.0296 -3.5020 -0.3425 C 0 0 0 0 0 0 5.4378 -3.2049 -0.0395 C 0 0 0 0 0 0 6.5473 -2.9721 0.1980 N 0 0 0 0 0 0 1.2666 5.6629 0.0622 Cl 0 0 0 0 0 0 3.4347 1.5384 1.4938 H 0 0 0 0 0 0 3.0174 3.9860 1.5842 H 0 0 0 0 0 0 0.1570 3.6227 -1.6124 H 0 0 0 0 0 0 0.5740 1.1784 -1.7138 H 0 0 0 0 0 0 4.4695 -0.4660 -0.1999 H 0 0 0 0 0 0 -0.5013 -2.5042 -1.6644 H 0 0 0 0 0 0 -2.9910 -2.2692 -1.5318 H 0 0 0 0 0 0 -2.5603 0.5448 1.6977 H 0 0 0 0 0 0 -0.0805 0.3167 1.5786 H 0 0 0 0 0 0 -6.2068 -2.3483 0.0954 H 0 0 0 0 0 0 -5.0170 -2.6515 1.2309 H 0 0 0 0 0 0 3.6990 -4.2714 0.3546 H 0 0 0 0 0 0 3.9899 -3.9336 -1.3419 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 3 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814684 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -3.11965 > 9.85333e-05 > 1 $$$$ ZINC03814693 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.8483 -1.5855 -0.8525 C 0 0 0 0 0 0 -2.2388 -1.8164 -0.8787 C 0 0 0 0 0 0 -3.0918 -1.0076 -0.1033 C 0 0 0 0 0 0 -2.5683 0.0197 0.7039 C 0 0 0 0 0 0 -1.1776 0.2483 0.7287 C 0 0 0 0 0 0 -0.3120 -0.5468 -0.0571 C 0 0 0 0 0 0 1.0872 -0.3246 -0.0365 N 0 0 0 0 0 0 1.8076 0.8603 -0.0309 C 0 0 0 0 0 0 3.1370 0.5564 0.0273 C 0 0 0 0 0 0 3.1596 -0.8687 0.0333 C 0 0 0 0 0 0 1.9317 -1.3808 -0.0135 N 0 0 0 0 0 0 4.3690 -1.7803 0.0776 C 0 0 0 0 0 0 4.3269 -2.5532 1.1634 F 0 0 0 0 0 0 4.4057 -2.5533 -1.0085 F 0 0 0 0 0 0 5.4850 -1.0504 0.1182 F 0 0 0 0 0 0 1.3367 2.2154 -0.1114 C 0 0 0 0 0 0 0.3701 2.5397 -0.9961 C 0 0 0 0 0 0 -0.2739 3.9099 -1.1156 C 0 0 0 0 0 0 0.0069 4.7977 0.1059 C 0 0 0 0 0 0 1.4755 4.6939 0.5285 C 0 0 0 0 0 0 1.8472 3.2456 0.8932 C 0 0 0 0 0 0 -4.8592 -1.2940 -0.1101 S 0 0 0 0 0 0 -5.1340 -2.5439 -0.8302 O 0 0 0 0 0 0 -5.5539 -0.0458 -0.4485 O 0 0 0 0 0 0 -5.1928 -1.6099 1.5254 N 0 0 0 0 0 0 -0.1887 -2.2051 -1.4437 H 0 0 0 0 0 0 -2.6524 -2.6073 -1.4876 H 0 0 0 0 0 0 -3.2411 0.6223 1.2971 H 0 0 0 0 0 0 -0.7790 1.0335 1.3546 H 0 0 0 0 0 0 3.9755 1.2355 0.0425 H 0 0 0 0 0 0 0.0100 1.7948 -1.6924 H 0 0 0 0 0 0 0.1045 4.3829 -2.0225 H 0 0 0 0 0 0 -1.3501 3.7909 -1.2470 H 0 0 0 0 0 0 -0.2549 5.8331 -0.1162 H 0 0 0 0 0 0 -0.6299 4.4906 0.9369 H 0 0 0 0 0 0 2.1099 5.0397 -0.2891 H 0 0 0 0 0 0 1.6755 5.3543 1.3732 H 0 0 0 0 0 0 1.4499 2.9864 1.8752 H 0 0 0 0 0 0 2.9326 3.1782 0.9686 H 0 0 0 0 0 0 -4.8619 -2.5460 1.7479 H 0 0 0 0 0 0 -6.1996 -1.5471 1.6582 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814693 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 14.9667 > 6.4526e-05 > 1 $$$$ ZINC03814567 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.0527 4.2424 -0.0594 C 0 0 0 0 0 0 3.0047 3.1852 -0.0582 C 0 0 0 0 0 0 3.2819 1.8818 -0.0508 N 0 0 0 0 0 0 2.1433 1.0643 -0.0408 C 0 0 0 0 0 0 0.9757 1.8025 -0.0692 C 0 0 0 0 0 0 1.2843 3.5225 -0.0691 S 0 0 0 0 0 0 -0.4146 1.3590 -0.1247 C 0 0 0 0 0 0 -0.8129 0.3641 -1.0471 C 0 0 0 0 0 0 -2.1524 -0.0709 -1.1015 C 0 0 0 0 0 0 -3.1013 0.4917 -0.2279 C 0 0 0 0 0 0 -2.7231 1.4858 0.6925 C 0 0 0 0 0 0 -1.3819 1.9155 0.7437 C 0 0 0 0 0 0 -4.8135 -0.0272 -0.3006 S 0 0 0 0 0 0 -5.0129 -0.8295 -1.5144 O 0 0 0 0 0 0 -5.2361 -0.5135 1.0184 O 0 0 0 0 0 0 -5.6377 1.4347 -0.5663 N 0 0 0 0 0 0 2.3288 -0.3911 0.0033 C 0 0 0 0 0 0 3.3733 -0.9993 -0.7246 C 0 0 0 0 0 0 3.5547 -2.3960 -0.6913 C 0 0 0 0 0 0 2.6898 -3.2139 0.0779 C 0 0 0 0 0 0 1.6497 -2.6000 0.8087 C 0 0 0 0 0 0 1.4725 -1.2050 0.7733 C 0 0 0 0 0 0 0.8083 -3.3548 1.5549 F 0 0 0 0 0 0 2.7992 -4.5861 0.1613 O 0 0 0 0 0 0 3.8455 -5.2242 -0.5550 C 0 0 0 0 0 0 4.7389 4.0881 0.7734 H 0 0 0 0 0 0 4.6166 4.2060 -0.9913 H 0 0 0 0 0 0 3.5983 5.2282 0.0388 H 0 0 0 0 0 0 -0.0886 -0.0711 -1.7210 H 0 0 0 0 0 0 -2.4554 -0.8318 -1.8063 H 0 0 0 0 0 0 -3.4670 1.9063 1.3538 H 0 0 0 0 0 0 -1.0975 2.6734 1.4595 H 0 0 0 0 0 0 -5.5063 1.7067 -1.5377 H 0 0 0 0 0 0 -6.6235 1.2780 -0.3691 H 0 0 0 0 0 0 4.0417 -0.3873 -1.3138 H 0 0 0 0 0 0 4.3668 -2.8145 -1.2648 H 0 0 0 0 0 0 0.6720 -0.7649 1.3485 H 0 0 0 0 0 0 3.7513 -5.0604 -1.6293 H 0 0 0 0 0 0 4.8253 -4.8814 -0.2200 H 0 0 0 0 0 0 3.7959 -6.2990 -0.3807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 37 1 0 0 0 24 25 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814567 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -7.61603 > 0.000124893 > 1 $$$$ ZINC03814580 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -5.2300 -2.1795 1.1784 C 0 0 0 0 0 0 -4.8797 -0.6519 0.2521 S 0 0 0 0 0 0 -5.3896 -0.8364 -1.1125 O 0 0 0 0 0 0 -5.3346 0.4768 1.0737 O 0 0 0 0 0 0 -3.0909 -0.5816 0.1640 C 0 0 0 0 0 0 -2.3648 0.0496 1.1942 C 0 0 0 0 0 0 -0.9559 0.0878 1.1314 C 0 0 0 0 0 0 -0.2795 -0.4999 0.0404 C 0 0 0 0 0 0 -1.0109 -1.1513 -0.9736 C 0 0 0 0 0 0 -2.4200 -1.1938 -0.9144 C 0 0 0 0 0 0 1.1248 -0.4862 -0.0274 N 0 0 0 0 0 0 2.0485 -1.5275 -0.0113 C 0 0 0 0 0 0 3.2889 -0.9312 -0.0704 C 0 0 0 0 0 0 3.1098 0.4541 -0.1341 N 0 0 0 0 0 0 1.8006 0.6755 -0.1273 C 0 0 0 0 0 0 1.2258 2.0136 -0.2078 C 0 0 0 0 0 0 0.3635 2.3601 -1.2693 C 0 0 0 0 0 0 -0.2135 3.6446 -1.3206 C 0 0 0 0 0 0 0.0762 4.5865 -0.3137 C 0 0 0 0 0 0 0.9485 4.2472 0.7394 C 0 0 0 0 0 0 1.5243 2.9623 0.7901 C 0 0 0 0 0 0 4.6544 -1.5788 -0.0674 C 0 0 0 0 0 0 5.3366 -1.2871 -1.1758 F 0 0 0 0 0 0 5.3821 -1.1796 0.9768 F 0 0 0 0 0 0 4.5583 -2.9087 0.0011 F 0 0 0 0 0 0 -4.8268 -3.0304 0.6343 H 0 0 0 0 0 0 -4.7878 -2.1079 2.1695 H 0 0 0 0 0 0 -6.3106 -2.2783 1.2655 H 0 0 0 0 0 0 -2.8910 0.5105 2.0183 H 0 0 0 0 0 0 -0.3873 0.5732 1.9108 H 0 0 0 0 0 0 -0.4822 -1.6086 -1.7966 H 0 0 0 0 0 0 -2.9889 -1.6803 -1.6941 H 0 0 0 0 0 0 1.7903 -2.5750 0.0543 H 0 0 0 0 0 0 0.1581 1.6429 -2.0502 H 0 0 0 0 0 0 -0.8697 3.9117 -2.1365 H 0 0 0 0 0 0 -0.3606 5.5741 -0.3556 H 0 0 0 0 0 0 1.1821 4.9733 1.5047 H 0 0 0 0 0 0 2.2007 2.6966 1.5903 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814580 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 9.90846 > 0.00012067 > 1 $$$$ ZINC03814581 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 6.9667 -3.1282 -0.0855 C 0 0 0 0 0 0 5.1743 -2.9692 -0.2986 S 0 0 0 0 0 0 4.9254 -1.3108 0.4108 C 0 0 0 0 0 0 3.4835 -0.8996 0.3259 C 0 0 0 0 0 0 2.3453 -1.6695 0.3094 C 0 0 0 0 0 0 1.2922 -0.7669 0.2388 N 0 0 0 0 0 0 1.7962 0.4811 0.1907 C 0 0 0 0 0 0 3.1211 0.4451 0.2674 N 0 0 0 0 0 0 1.0475 1.7277 0.0789 C 0 0 0 0 0 0 0.2138 1.9663 -1.0339 C 0 0 0 0 0 0 -0.5198 3.1665 -1.1220 C 0 0 0 0 0 0 -0.4157 4.1319 -0.1014 C 0 0 0 0 0 0 0.4249 3.9003 1.0048 C 0 0 0 0 0 0 1.1579 2.6999 1.0927 C 0 0 0 0 0 0 -1.3160 5.5985 -0.2081 Cl 0 0 0 0 0 0 -0.0931 -0.9903 0.2049 C 0 0 0 0 0 0 -0.6446 -1.7254 -0.8640 C 0 0 0 0 0 0 -2.0313 -1.9814 -0.9065 C 0 0 0 0 0 0 -2.8604 -1.4983 0.1264 C 0 0 0 0 0 0 -2.3125 -0.7827 1.2105 C 0 0 0 0 0 0 -0.9249 -0.5304 1.2485 C 0 0 0 0 0 0 -4.6180 -1.8464 0.0892 S 0 0 0 0 0 0 -5.0036 -2.0660 -1.3106 O 0 0 0 0 0 0 -5.2965 -0.8274 0.8999 O 0 0 0 0 0 0 -4.7842 -3.4371 0.9587 C 0 0 0 0 0 0 7.3061 -4.0916 -0.4660 H 0 0 0 0 0 0 7.4872 -2.3400 -0.6300 H 0 0 0 0 0 0 7.2344 -3.0596 0.9690 H 0 0 0 0 0 0 5.5529 -0.5987 -0.1255 H 0 0 0 0 0 0 5.2558 -1.3105 1.4491 H 0 0 0 0 0 0 2.2282 -2.7446 0.3463 H 0 0 0 0 0 0 0.1533 1.2336 -1.8250 H 0 0 0 0 0 0 -1.1557 3.3533 -1.9749 H 0 0 0 0 0 0 0.5111 4.6456 1.7817 H 0 0 0 0 0 0 1.8130 2.5171 1.9325 H 0 0 0 0 0 0 0.0067 -2.0837 -1.6475 H 0 0 0 0 0 0 -2.4632 -2.5356 -1.7278 H 0 0 0 0 0 0 -2.9582 -0.4243 1.9996 H 0 0 0 0 0 0 -0.4895 0.0176 2.0708 H 0 0 0 0 0 0 -4.2176 -4.1979 0.4266 H 0 0 0 0 0 0 -4.4231 -3.3278 1.9788 H 0 0 0 0 0 0 -5.8391 -3.7051 0.9692 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814581 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -22.6942 > 0.000142177 > 1 $$$$ ZINC03814748 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -6.0451 1.7057 -0.0514 C 0 0 0 0 0 0 -4.6076 2.2073 -0.0314 C 0 0 0 0 0 0 -4.3591 3.4129 -0.0514 O 0 0 0 0 0 0 -3.5311 1.1760 0.0149 C 0 0 0 0 0 0 -3.6360 -0.1521 0.0582 N 0 0 0 0 0 0 -2.3338 -0.6378 0.1061 C 0 0 0 0 0 0 -1.4897 0.4512 0.0545 C 0 0 0 0 0 0 -2.2383 1.5973 0.0163 O 0 0 0 0 0 0 -0.0383 0.6086 0.0156 C 0 0 0 0 0 0 0.5630 1.7548 0.5808 C 0 0 0 0 0 0 1.9608 1.9276 0.5374 C 0 0 0 0 0 0 2.7722 0.9556 -0.0815 C 0 0 0 0 0 0 2.1840 -0.1894 -0.6615 C 0 0 0 0 0 0 0.7853 -0.3519 -0.6135 C 0 0 0 0 0 0 2.9351 -1.1442 -1.2606 F 0 0 0 0 0 0 4.5524 1.2045 -0.1191 S 0 0 0 0 0 0 5.0751 0.9652 -1.4700 O 0 0 0 0 0 0 4.8561 2.4536 0.5927 O 0 0 0 0 0 0 5.1570 -0.0352 0.8765 N 0 0 0 0 0 0 -2.0769 -2.0775 0.2066 C 0 0 0 0 0 0 -2.8881 -2.9926 -0.4988 C 0 0 0 0 0 0 -2.6427 -4.3773 -0.4152 C 0 0 0 0 0 0 -1.5845 -4.8578 0.3794 C 0 0 0 0 0 0 -0.7760 -3.9531 1.0936 C 0 0 0 0 0 0 -1.0240 -2.5689 1.0093 C 0 0 0 0 0 0 -6.2409 1.1035 0.8353 H 0 0 0 0 0 0 -6.2108 1.0881 -0.9335 H 0 0 0 0 0 0 -6.7411 2.5435 -0.0705 H 0 0 0 0 0 0 -0.0512 2.5101 1.0519 H 0 0 0 0 0 0 2.4116 2.8079 0.9720 H 0 0 0 0 0 0 0.3505 -1.2271 -1.0738 H 0 0 0 0 0 0 6.1180 -0.2240 0.5996 H 0 0 0 0 0 0 5.1048 0.2649 1.8467 H 0 0 0 0 0 0 -3.7023 -2.6275 -1.1085 H 0 0 0 0 0 0 -3.2676 -5.0699 -0.9605 H 0 0 0 0 0 0 -1.3958 -5.9200 0.4441 H 0 0 0 0 0 0 0.0328 -4.3213 1.7082 H 0 0 0 0 0 0 -0.4041 -1.8836 1.5687 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 31 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814748 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 15.0317 > 0.000118866 > 1 $$$$ ZINC03814586 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.0422 4.5539 0.1974 C 0 0 0 0 0 0 -0.9027 4.1895 -0.8571 C 0 0 0 0 0 0 -1.4978 2.9124 -0.8705 C 0 0 0 0 0 0 -1.2302 1.9966 0.1661 C 0 0 0 0 0 0 -0.3795 2.3686 1.2284 C 0 0 0 0 0 0 0.2166 3.6452 1.2425 C 0 0 0 0 0 0 -1.8248 0.6655 0.1251 C 0 0 0 0 0 0 -3.1373 0.4645 0.1206 N 0 0 0 0 0 0 -3.3373 -0.9193 0.1028 C 0 0 0 0 0 0 -2.1057 -1.5362 0.0830 C 0 0 0 0 0 0 -1.1661 -0.5092 0.0761 N 0 0 0 0 0 0 0.2388 -0.5468 0.0295 C 0 0 0 0 0 0 0.9394 -0.0082 -1.0714 C 0 0 0 0 0 0 2.3484 -0.0650 -1.1084 C 0 0 0 0 0 0 3.0493 -0.6686 -0.0454 C 0 0 0 0 0 0 2.3548 -1.2268 1.0470 C 0 0 0 0 0 0 0.9456 -1.1661 1.0805 C 0 0 0 0 0 0 4.8385 -0.7455 -0.1063 S 0 0 0 0 0 0 5.3802 0.6179 -0.1194 O 0 0 0 0 0 0 5.2881 -1.7453 0.8697 O 0 0 0 0 0 0 5.1360 -1.4112 -1.6399 N 0 0 0 0 0 0 -4.7128 -1.5455 0.1027 C 0 0 0 0 0 0 -5.4057 -1.2042 1.1901 F 0 0 0 0 0 0 -5.4194 -1.1720 -0.9652 F 0 0 0 0 0 0 -4.6373 -2.8783 0.0823 F 0 0 0 0 0 0 0.4092 5.5358 0.2106 H 0 0 0 0 0 0 -1.1128 4.8906 -1.6520 H 0 0 0 0 0 0 -2.1653 2.6278 -1.6715 H 0 0 0 0 0 0 -0.1983 1.6772 2.0380 H 0 0 0 0 0 0 0.8637 3.9321 2.0589 H 0 0 0 0 0 0 -1.8625 -2.5891 0.0578 H 0 0 0 0 0 0 0.3897 0.4531 -1.8783 H 0 0 0 0 0 0 2.8971 0.3533 -1.9400 H 0 0 0 0 0 0 2.9038 -1.6937 1.8523 H 0 0 0 0 0 0 0.3980 -1.5860 1.9110 H 0 0 0 0 0 0 6.0946 -1.1860 -1.9003 H 0 0 0 0 0 0 5.0129 -2.4202 -1.5892 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814586 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 10.9517 > 8.34748e-05 > 1 $$$$ ZINC00838584 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.1782 3.6987 -0.3703 C 0 0 0 0 0 0 1.8945 2.6690 0.5184 C 0 0 0 0 0 0 1.3874 1.2603 0.2909 C 0 0 0 0 0 0 2.3812 0.4897 -0.1864 C 0 0 0 0 0 0 3.5904 1.3279 -0.2341 C 0 0 0 0 0 0 4.7171 0.9732 -0.5728 O 0 0 0 0 0 0 3.2510 2.5744 0.1304 O 0 0 0 0 0 0 2.3191 -0.9501 -0.5272 C 0 0 0 0 0 0 2.9712 -1.4331 -1.6842 C 0 0 0 0 0 0 2.8999 -2.7990 -2.0217 C 0 0 0 0 0 0 2.1753 -3.6897 -1.2061 C 0 0 0 0 0 0 1.5244 -3.2155 -0.0522 C 0 0 0 0 0 0 1.5951 -1.8514 0.2865 C 0 0 0 0 0 0 0.8304 -4.0714 0.7331 F 0 0 0 0 0 0 -0.0397 0.8819 0.3073 C 0 0 0 0 0 0 -0.7889 0.9797 1.5005 C 0 0 0 0 0 0 -2.1493 0.6112 1.5113 C 0 0 0 0 0 0 -2.7534 0.1350 0.3316 C 0 0 0 0 0 0 -2.0150 0.0393 -0.8634 C 0 0 0 0 0 0 -0.6553 0.4089 -0.8740 C 0 0 0 0 0 0 -4.4936 -0.2862 0.3342 S 0 0 0 0 0 0 -4.8869 -0.6134 1.7115 O 0 0 0 0 0 0 -4.7401 -1.2382 -0.7572 O 0 0 0 0 0 0 -5.3271 1.2701 -0.1091 C 0 0 0 0 0 0 1.8787 3.0754 2.0018 C 0 0 0 0 0 0 0.1249 3.7894 -0.1041 H 0 0 0 0 0 0 1.6319 4.6852 -0.2705 H 0 0 0 0 0 0 1.2317 3.4178 -1.4227 H 0 0 0 0 0 0 3.5330 -0.7601 -2.3174 H 0 0 0 0 0 0 3.4032 -3.1641 -2.9052 H 0 0 0 0 0 0 2.1181 -4.7381 -1.4596 H 0 0 0 0 0 0 1.0917 -1.5092 1.1782 H 0 0 0 0 0 0 -0.3274 1.3158 2.4170 H 0 0 0 0 0 0 -2.7312 0.6759 2.4200 H 0 0 0 0 0 0 -2.4942 -0.3273 -1.7603 H 0 0 0 0 0 0 -0.0877 0.3239 -1.7902 H 0 0 0 0 0 0 -5.0917 2.0233 0.6391 H 0 0 0 0 0 0 -4.9882 1.5848 -1.0933 H 0 0 0 0 0 0 -6.3991 1.0849 -0.1264 H 0 0 0 0 0 0 2.3458 2.3157 2.6298 H 0 0 0 0 0 0 2.4258 4.0064 2.1544 H 0 0 0 0 0 0 0.8646 3.2371 2.3648 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC00838584 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -6.44068 > 8.57703e-05 > 1 $$$$ ZINC03814657 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.9228 -1.2762 0.9539 C 0 0 0 0 0 0 3.6815 -0.0888 0.9403 C 0 0 0 0 0 0 3.3913 0.9366 0.0144 C 0 0 0 0 0 0 2.3379 0.7542 -0.9077 C 0 0 0 0 0 0 1.5779 -0.4322 -0.8976 C 0 0 0 0 0 0 1.8644 -1.4499 0.0381 C 0 0 0 0 0 0 1.0784 -2.6986 0.0667 C 0 0 0 0 0 0 -0.2587 -2.8079 -0.0432 C 0 0 0 0 0 0 -0.6983 -4.2531 -0.0585 C 0 0 0 0 0 0 0.5997 -5.0737 0.0047 C 0 0 0 0 0 0 1.7474 -4.0531 0.0599 C 0 0 0 0 0 0 -1.2371 -1.7043 -0.0037 C 0 0 0 0 0 0 -1.1217 -0.6678 0.9508 C 0 0 0 0 0 0 -2.0611 0.3827 0.9716 C 0 0 0 0 0 0 -3.1147 0.3919 0.0374 C 0 0 0 0 0 0 -3.2438 -0.6422 -0.9090 C 0 0 0 0 0 0 -2.3032 -1.6918 -0.9296 C 0 0 0 0 0 0 -4.3260 1.7101 0.0612 S 0 0 0 0 0 0 -4.1752 2.4669 1.3106 O 0 0 0 0 0 0 -4.3436 2.3815 -1.2441 O 0 0 0 0 0 0 -5.7962 0.8691 0.1969 N 0 0 0 0 0 0 4.2204 2.2140 -0.0003 C 0 0 0 0 0 0 5.2907 2.0330 -0.7725 F 0 0 0 0 0 0 3.5125 3.2375 -0.4793 F 0 0 0 0 0 0 4.6268 2.5238 1.2315 F 0 0 0 0 0 0 3.1545 -2.0482 1.6732 H 0 0 0 0 0 0 4.4923 0.0402 1.6424 H 0 0 0 0 0 0 2.1146 1.5283 -1.6273 H 0 0 0 0 0 0 0.7772 -0.5578 -1.6124 H 0 0 0 0 0 0 -1.2675 -4.4745 -0.9615 H 0 0 0 0 0 0 -1.3338 -4.4550 0.8047 H 0 0 0 0 0 0 0.6085 -5.7155 0.8867 H 0 0 0 0 0 0 0.6960 -5.7203 -0.8686 H 0 0 0 0 0 0 2.3600 -4.1884 0.9515 H 0 0 0 0 0 0 2.3933 -4.1394 -0.8148 H 0 0 0 0 0 0 -0.3139 -0.6746 1.6686 H 0 0 0 0 0 0 -1.9779 1.1802 1.6959 H 0 0 0 0 0 0 -4.0623 -0.6161 -1.6140 H 0 0 0 0 0 0 -2.3996 -2.4794 -1.6629 H 0 0 0 0 0 0 -5.8918 0.5390 1.1544 H 0 0 0 0 0 0 -6.5484 1.5140 -0.0349 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814657 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 11.7807 > 6.6353e-05 > 1 $$$$ ZINC03814656 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.9606 2.8314 1.1550 C 0 0 0 0 0 0 -3.5304 2.6142 0.9655 N 0 0 0 0 0 0 -2.7106 3.7974 1.2026 C 0 0 0 0 0 0 -2.9890 1.3877 0.7526 C 0 0 0 0 0 0 -1.8488 1.0129 1.5009 C 0 0 0 0 0 0 -1.2500 -0.2489 1.3317 C 0 0 0 0 0 0 -1.7781 -1.1616 0.3974 C 0 0 0 0 0 0 -2.9115 -0.8011 -0.3563 C 0 0 0 0 0 0 -3.5158 0.4610 -0.1922 C 0 0 0 0 0 0 -4.8622 0.8326 -1.2159 Cl 0 0 0 0 0 0 -1.1616 -2.4865 0.1945 C 0 0 0 0 0 0 0.1549 -2.7532 0.1100 C 0 0 0 0 0 0 0.4143 -4.2363 -0.0118 C 0 0 0 0 0 0 -0.9713 -4.8982 0.0573 C 0 0 0 0 0 0 -1.9834 -3.7535 0.2237 C 0 0 0 0 0 0 1.2448 -1.7657 -0.0079 C 0 0 0 0 0 0 2.4166 -1.9336 0.7620 C 0 0 0 0 0 0 3.4630 -0.9938 0.6685 C 0 0 0 0 0 0 3.3338 0.1108 -0.1945 C 0 0 0 0 0 0 2.1743 0.2802 -0.9754 C 0 0 0 0 0 0 1.1291 -0.6606 -0.8820 C 0 0 0 0 0 0 4.6766 1.2893 -0.3111 S 0 0 0 0 0 0 4.4484 2.1518 -1.4775 O 0 0 0 0 0 0 4.9487 1.8531 1.0168 O 0 0 0 0 0 0 6.0062 0.3079 -0.7061 N 0 0 0 0 0 0 -5.1459 3.5232 1.9777 H 0 0 0 0 0 0 -5.4067 3.2518 0.2527 H 0 0 0 0 0 0 -5.4767 1.8992 1.3894 H 0 0 0 0 0 0 -1.7512 3.7202 0.6886 H 0 0 0 0 0 0 -3.2077 4.6959 0.8341 H 0 0 0 0 0 0 -2.5201 3.9272 2.2686 H 0 0 0 0 0 0 -1.4299 1.6890 2.2307 H 0 0 0 0 0 0 -0.3860 -0.5114 1.9250 H 0 0 0 0 0 0 -3.3186 -1.4860 -1.0845 H 0 0 0 0 0 0 0.9047 -4.4491 -0.9625 H 0 0 0 0 0 0 1.0635 -4.5820 0.7930 H 0 0 0 0 0 0 -1.0308 -5.5957 0.8938 H 0 0 0 0 0 0 -1.1738 -5.4643 -0.8529 H 0 0 0 0 0 0 -2.5094 -3.8282 1.1764 H 0 0 0 0 0 0 -2.7241 -3.7553 -0.5763 H 0 0 0 0 0 0 2.5139 -2.7749 1.4327 H 0 0 0 0 0 0 4.3635 -1.1052 1.2553 H 0 0 0 0 0 0 2.0911 1.1298 -1.6378 H 0 0 0 0 0 0 0.2395 -0.5294 -1.4814 H 0 0 0 0 0 0 5.9301 0.0400 -1.6846 H 0 0 0 0 0 0 6.8532 0.8497 -0.5495 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814656 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 17.5492 > 8.35414e-05 > 1 $$$$ ZINC03814712 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.4090 1.8044 0.8182 C 0 0 0 0 0 0 2.2020 3.1979 0.8356 C 0 0 0 0 0 0 1.3403 3.7936 -0.1039 C 0 0 0 0 0 0 0.6897 2.9946 -1.0622 C 0 0 0 0 0 0 0.9003 1.6017 -1.0788 C 0 0 0 0 0 0 1.7562 0.9912 -0.1340 C 0 0 0 0 0 0 1.9776 -0.4540 -0.1411 C 0 0 0 0 0 0 3.1380 -1.1707 -0.1527 C 0 0 0 0 0 0 2.7649 -2.5389 -0.1808 C 0 0 0 0 0 0 1.4444 -2.6614 -0.1940 N 0 0 0 0 0 0 0.9526 -1.3964 -0.1372 N 0 0 0 0 0 0 -0.4507 -1.2109 -0.0892 C 0 0 0 0 0 0 -1.2861 -1.9542 -0.9536 C 0 0 0 0 0 0 -2.6845 -1.7798 -0.9148 C 0 0 0 0 0 0 -3.2450 -0.8619 -0.0058 C 0 0 0 0 0 0 -2.4239 -0.1282 0.8712 C 0 0 0 0 0 0 -1.0260 -0.3051 0.8313 C 0 0 0 0 0 0 -5.0199 -0.6391 0.0686 S 0 0 0 0 0 0 -5.6636 -1.7165 -0.6938 O 0 0 0 0 0 0 -5.3438 0.7716 -0.1762 O 0 0 0 0 0 0 -5.3694 -0.9444 1.7030 N 0 0 0 0 0 0 3.6349 -3.7652 -0.2002 C 0 0 0 0 0 0 3.7052 -4.3979 1.0633 O 0 0 0 0 0 0 4.7473 -0.5414 -0.1603 Cl 0 0 0 0 0 0 1.0839 5.4982 -0.0821 Cl 0 0 0 0 0 0 3.0752 1.3565 1.5421 H 0 0 0 0 0 0 2.7054 3.8117 1.5684 H 0 0 0 0 0 0 0.0304 3.4525 -1.7853 H 0 0 0 0 0 0 0.3985 0.9990 -1.8222 H 0 0 0 0 0 0 -0.8500 -2.6609 -1.6455 H 0 0 0 0 0 0 -3.3272 -2.3447 -1.5746 H 0 0 0 0 0 0 -2.8766 0.5630 1.5677 H 0 0 0 0 0 0 -0.3995 0.2523 1.5124 H 0 0 0 0 0 0 -5.3110 -1.9473 1.8647 H 0 0 0 0 0 0 -6.3108 -0.6072 1.8915 H 0 0 0 0 0 0 3.2525 -4.4812 -0.9286 H 0 0 0 0 0 0 4.6451 -3.5076 -0.5199 H 0 0 0 0 0 0 4.1827 -5.2064 0.9686 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814712 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 2.51638 > 5.54868e-05 > 1 $$$$ ZINC00602119 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -5.2243 -2.2348 1.1556 C 0 0 0 0 0 0 -4.8973 -0.7274 0.1885 S 0 0 0 0 0 0 -5.3941 -0.9614 -1.1732 O 0 0 0 0 0 0 -5.3798 0.4142 0.9758 O 0 0 0 0 0 0 -3.1094 -0.6249 0.1106 C 0 0 0 0 0 0 -2.4041 0.0585 1.1220 C 0 0 0 0 0 0 -0.9953 0.1168 1.0720 C 0 0 0 0 0 0 -0.2980 -0.5054 0.0141 C 0 0 0 0 0 0 -1.0085 -1.2044 -0.9830 C 0 0 0 0 0 0 -2.4175 -1.2661 -0.9371 C 0 0 0 0 0 0 1.1088 -0.4751 -0.0349 N 0 0 0 0 0 0 2.0280 -1.5201 0.0022 C 0 0 0 0 0 0 3.2735 -0.9354 -0.0415 C 0 0 0 0 0 0 3.1017 0.4499 -0.1177 N 0 0 0 0 0 0 1.7944 0.6842 -0.1354 C 0 0 0 0 0 0 1.2607 2.0386 -0.2316 C 0 0 0 0 0 0 1.6334 3.0149 0.7123 C 0 0 0 0 0 0 1.0921 4.3096 0.6032 C 0 0 0 0 0 0 0.2120 4.5830 -0.4578 C 0 0 0 0 0 0 -0.1407 3.6626 -1.3761 N 0 0 0 0 0 0 0.3989 2.4308 -1.2764 C 0 0 0 0 0 0 4.6347 -1.5909 -0.0112 C 0 0 0 0 0 0 5.3370 -1.3108 -1.1099 F 0 0 0 0 0 0 5.3469 -1.1878 1.0421 F 0 0 0 0 0 0 4.5296 -2.9196 0.0655 F 0 0 0 0 0 0 -4.8013 -3.0927 0.6381 H 0 0 0 0 0 0 -4.7906 -2.1268 2.1472 H 0 0 0 0 0 0 -6.3034 -2.3520 1.2383 H 0 0 0 0 0 0 -2.9467 0.5408 1.9228 H 0 0 0 0 0 0 -0.4429 0.6378 1.8397 H 0 0 0 0 0 0 -0.4645 -1.6853 -1.7824 H 0 0 0 0 0 0 -2.9706 -1.7909 -1.7033 H 0 0 0 0 0 0 1.7628 -2.5657 0.0717 H 0 0 0 0 0 0 2.3168 2.7680 1.5120 H 0 0 0 0 0 0 1.3539 5.0807 1.3125 H 0 0 0 0 0 0 -0.2226 5.5654 -0.5702 H 0 0 0 0 0 0 0.1026 1.7214 -2.0352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC00602119 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -0.35848 > 0.000106168 > 1 $$$$ ZINC03814558 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -5.0579 -2.4934 1.4330 C 0 0 0 0 0 0 -4.8285 -1.1642 0.2108 S 0 0 0 0 0 0 -5.3523 -1.6541 -1.0716 O 0 0 0 0 0 0 -5.3553 0.0720 0.8048 O 0 0 0 0 0 0 -3.0514 -1.0051 0.0672 C 0 0 0 0 0 0 -2.3558 -0.1417 0.9335 C 0 0 0 0 0 0 -0.9529 -0.0464 0.8428 C 0 0 0 0 0 0 -0.2380 -0.8135 -0.1056 C 0 0 0 0 0 0 -0.9515 -1.6850 -0.9604 C 0 0 0 0 0 0 -2.3545 -1.7857 -0.8736 C 0 0 0 0 0 0 1.2151 -0.7031 -0.2018 C 0 0 0 0 0 0 2.0193 0.4195 -0.2404 C 0 0 0 0 0 0 3.3814 0.0879 -0.2756 N 0 0 0 0 0 0 3.6163 -1.2257 -0.2815 C 0 0 0 0 0 0 2.1445 -2.1818 -0.2470 S 0 0 0 0 0 0 4.9893 -1.8079 -0.3361 C 0 0 0 0 0 0 5.0916 -3.0876 0.3806 C 0 0 0 0 0 0 5.1737 -4.0957 0.9431 N 0 0 0 0 0 0 1.6432 1.8397 -0.2581 C 0 0 0 0 0 0 0.5211 2.2820 -0.9945 C 0 0 0 0 0 0 0.1615 3.6445 -1.0016 C 0 0 0 0 0 0 0.9238 4.5781 -0.2760 C 0 0 0 0 0 0 2.0460 4.1492 0.4561 C 0 0 0 0 0 0 2.4043 2.7863 0.4639 C 0 0 0 0 0 0 0.5792 5.8864 -0.2829 F 0 0 0 0 0 0 -4.5976 -3.4038 1.0559 H 0 0 0 0 0 0 -4.6001 -2.1925 2.3725 H 0 0 0 0 0 0 -6.1263 -2.6453 1.5709 H 0 0 0 0 0 0 -2.9032 0.4471 1.6559 H 0 0 0 0 0 0 -0.4250 0.6232 1.5073 H 0 0 0 0 0 0 -0.4251 -2.2780 -1.6948 H 0 0 0 0 0 0 -2.9016 -2.4488 -1.5287 H 0 0 0 0 0 0 5.2721 -1.9696 -1.3755 H 0 0 0 0 0 0 5.7011 -1.1102 0.1041 H 0 0 0 0 0 0 -0.0686 1.5763 -1.5612 H 0 0 0 0 0 0 -0.6980 3.9780 -1.5644 H 0 0 0 0 0 0 2.6302 4.8692 1.0099 H 0 0 0 0 0 0 3.2679 2.4650 1.0281 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 3 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814558 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -11.1252 > 0.000105337 > 1 $$$$ ZINC00601195 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.3267 2.4513 -0.7098 C 0 0 0 0 0 0 -1.9355 3.7980 -0.5718 C 0 0 0 0 0 0 -0.9760 4.1572 0.3929 C 0 0 0 0 0 0 -0.4118 3.1694 1.2213 C 0 0 0 0 0 0 -0.8057 1.8239 1.0819 C 0 0 0 0 0 0 -1.7594 1.4505 0.1083 C 0 0 0 0 0 0 -2.1801 0.0602 -0.0462 C 0 0 0 0 0 0 -3.4461 -0.4501 -0.1002 C 0 0 0 0 0 0 -3.2531 -1.8543 -0.2175 C 0 0 0 0 0 0 -1.9696 -2.1767 -0.2505 N 0 0 0 0 0 0 -1.2974 -1.0060 -0.1701 N 0 0 0 0 0 0 0.1180 -1.0203 -0.2153 C 0 0 0 0 0 0 0.8343 -1.9601 0.5597 C 0 0 0 0 0 0 2.2432 -1.9841 0.5223 C 0 0 0 0 0 0 2.9333 -1.0685 -0.2946 C 0 0 0 0 0 0 2.2295 -0.1386 -1.0841 C 0 0 0 0 0 0 0.8204 -0.1167 -1.0451 C 0 0 0 0 0 0 4.7225 -1.1179 -0.3516 S 0 0 0 0 0 0 5.2615 -0.8030 0.9770 O 0 0 0 0 0 0 5.1734 -0.3998 -1.5505 O 0 0 0 0 0 0 5.0501 -2.7609 -0.6361 N 0 0 0 0 0 0 -4.2915 -2.9396 -0.2883 C 0 0 0 0 0 0 -4.3997 -3.5548 0.8893 F 0 0 0 0 0 0 -5.4778 -2.4369 -0.6321 F 0 0 0 0 0 0 -0.4953 5.8042 0.5611 Cl 0 0 0 0 0 0 -3.0641 2.1832 -1.4527 H 0 0 0 0 0 0 -2.3711 4.5573 -1.2048 H 0 0 0 0 0 0 0.3214 3.4456 1.9652 H 0 0 0 0 0 0 -0.3718 1.0738 1.7275 H 0 0 0 0 0 0 -4.3771 0.0928 -0.0385 H 0 0 0 0 0 0 0.2975 -2.6616 1.1828 H 0 0 0 0 0 0 2.8009 -2.6960 1.1136 H 0 0 0 0 0 0 2.7734 0.5501 -1.7145 H 0 0 0 0 0 0 0.2806 0.5919 -1.6562 H 0 0 0 0 0 0 6.0343 -2.9247 -0.4360 H 0 0 0 0 0 0 4.8440 -2.9686 -1.6106 H 0 0 0 0 0 0 -4.0247 -3.6940 -1.0282 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 37 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC00601195 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -6.64074 > 6.6256e-05 > 1 $$$$ ZINC03814507 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.7584 6.2041 -0.3972 C 0 0 0 0 0 0 2.3191 4.7853 -0.7632 C 0 0 0 0 0 0 2.8078 3.8964 0.2303 O 0 0 0 0 0 0 2.5498 2.5502 0.0867 C 0 0 0 0 0 0 3.0942 1.6892 1.0591 C 0 0 0 0 0 0 2.8797 0.2993 0.9952 C 0 0 0 0 0 0 2.1077 -0.2561 -0.0440 C 0 0 0 0 0 0 1.5667 0.5997 -1.0258 C 0 0 0 0 0 0 1.7823 1.9901 -0.9642 C 0 0 0 0 0 0 1.8609 -1.6905 -0.0912 C 0 0 0 0 0 0 2.7003 -2.7870 -0.1409 C 0 0 0 0 0 0 1.9325 -3.9559 -0.1590 N 0 0 0 0 0 0 0.6765 -3.5372 -0.1107 C 0 0 0 0 0 0 0.5720 -2.2036 -0.0662 N 0 0 0 0 0 0 -0.6864 -1.5901 0.0338 C 0 0 0 0 0 0 -0.9235 -0.6306 1.0422 C 0 0 0 0 0 0 -2.1824 -0.0030 1.1480 C 0 0 0 0 0 0 -3.2046 -0.3399 0.2386 C 0 0 0 0 0 0 -2.9802 -1.2993 -0.7683 C 0 0 0 0 0 0 -1.7187 -1.9223 -0.8719 C 0 0 0 0 0 0 -4.8139 0.4388 0.3555 S 0 0 0 0 0 0 -4.8631 1.2177 1.5984 O 0 0 0 0 0 0 -5.1597 1.0297 -0.9421 O 0 0 0 0 0 0 -5.8501 -0.8864 0.5851 N 0 0 0 0 0 0 4.3986 -2.7887 -0.1765 Cl 0 0 0 0 0 0 2.3625 6.4956 0.5757 H 0 0 0 0 0 0 3.8453 6.2748 -0.3513 H 0 0 0 0 0 0 2.4054 6.9252 -1.1342 H 0 0 0 0 0 0 2.7188 4.5186 -1.7429 H 0 0 0 0 0 0 1.2301 4.7398 -0.8123 H 0 0 0 0 0 0 3.6872 2.1024 1.8618 H 0 0 0 0 0 0 3.3097 -0.3410 1.7524 H 0 0 0 0 0 0 0.9902 0.1868 -1.8406 H 0 0 0 0 0 0 1.3521 2.6054 -1.7388 H 0 0 0 0 0 0 -0.1627 -4.2195 -0.0921 H 0 0 0 0 0 0 -0.1283 -0.3705 1.7256 H 0 0 0 0 0 0 -2.3618 0.7378 1.9140 H 0 0 0 0 0 0 -3.7767 -1.5407 -1.4577 H 0 0 0 0 0 0 -1.5370 -2.6466 -1.6518 H 0 0 0 0 0 0 -5.8188 -1.1596 1.5651 H 0 0 0 0 0 0 -6.7928 -0.5947 0.3328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814507 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -26.745 > 8.00436e-05 > 1 $$$$ ZINC03814548 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.7533 -0.0235 -0.0517 C 0 0 0 0 0 0 3.5395 -0.8951 0.0782 C 0 0 0 0 0 0 3.4074 -2.2461 0.2480 C 0 0 0 0 0 0 2.0340 -2.5946 0.2933 C 0 0 0 0 0 0 1.3301 -1.4300 0.1644 C 0 0 0 0 0 0 2.2448 -0.3826 0.0229 N 0 0 0 0 0 0 1.9202 0.9791 -0.1674 C 0 0 0 0 0 0 1.3377 1.4000 -1.3810 C 0 0 0 0 0 0 1.0050 2.7563 -1.5677 C 0 0 0 0 0 0 1.2546 3.6902 -0.5439 C 0 0 0 0 0 0 1.8384 3.2711 0.6671 C 0 0 0 0 0 0 2.1725 1.9154 0.8569 C 0 0 0 0 0 0 0.9318 4.9913 -0.7238 F 0 0 0 0 0 0 -0.1129 -1.2104 0.1442 C 0 0 0 0 0 0 -0.7283 -0.3181 1.0514 C 0 0 0 0 0 0 -2.1226 -0.1163 1.0234 C 0 0 0 0 0 0 -2.9084 -0.8225 0.0937 C 0 0 0 0 0 0 -2.3102 -1.7151 -0.8157 C 0 0 0 0 0 0 -0.9149 -1.9122 -0.7823 C 0 0 0 0 0 0 -4.6727 -0.5287 0.0205 S 0 0 0 0 0 0 -5.1166 -0.0541 1.3382 O 0 0 0 0 0 0 -5.3102 -1.6964 -0.6031 O 0 0 0 0 0 0 -4.8416 0.8633 -1.1402 C 0 0 0 0 0 0 4.4996 -3.2012 0.3587 C 0 0 0 0 0 0 5.3690 -3.9589 0.4461 N 0 0 0 0 0 0 4.9037 0.5700 0.8501 H 0 0 0 0 0 0 5.6545 -0.6160 -0.2117 H 0 0 0 0 0 0 4.6589 0.6599 -0.8961 H 0 0 0 0 0 0 1.6092 -3.5807 0.4153 H 0 0 0 0 0 0 1.1441 0.6816 -2.1642 H 0 0 0 0 0 0 0.5582 3.0848 -2.4943 H 0 0 0 0 0 0 2.0264 3.9930 1.4480 H 0 0 0 0 0 0 2.6162 1.5924 1.7874 H 0 0 0 0 0 0 -0.1287 0.2135 1.7763 H 0 0 0 0 0 0 -2.5957 0.5664 1.7150 H 0 0 0 0 0 0 -2.9262 -2.2489 -1.5254 H 0 0 0 0 0 0 -0.4568 -2.6038 -1.4752 H 0 0 0 0 0 0 -4.3023 1.7208 -0.7444 H 0 0 0 0 0 0 -4.4398 0.5682 -2.1066 H 0 0 0 0 0 0 -5.8997 1.0990 -1.2327 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 3 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814548 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -8.10335 > 6.45432e-05 > 1 $$$$ ZINC03814621 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.1586 4.3431 0.4521 C 0 0 0 0 0 0 1.6972 3.0513 0.6015 C 0 0 0 0 0 0 1.2890 2.0360 -0.2848 C 0 0 0 0 0 0 0.3942 2.3860 -1.3167 C 0 0 0 0 0 0 -0.1436 3.6152 -1.4534 N 0 0 0 0 0 0 0.2447 4.5739 -0.5902 C 0 0 0 0 0 0 1.8188 0.6837 -0.1442 C 0 0 0 0 0 0 3.1252 0.4438 -0.1497 N 0 0 0 0 0 0 3.2934 -0.9376 -0.0161 C 0 0 0 0 0 0 2.0472 -1.5134 0.0857 C 0 0 0 0 0 0 1.1314 -0.4665 0.0256 N 0 0 0 0 0 0 -0.2742 -0.4884 0.1115 C 0 0 0 0 0 0 -1.0109 -1.2307 -0.8337 C 0 0 0 0 0 0 -2.4186 -1.2785 -0.7533 C 0 0 0 0 0 0 -3.0820 -0.5841 0.2779 C 0 0 0 0 0 0 -2.3512 0.1491 1.2347 C 0 0 0 0 0 0 -0.9435 0.1928 1.1511 C 0 0 0 0 0 0 -4.8693 -0.6666 0.3770 S 0 0 0 0 0 0 -5.4467 -0.1784 -0.8801 O 0 0 0 0 0 0 -5.2840 -0.1300 1.6787 O 0 0 0 0 0 0 -5.1623 -2.3379 0.4378 N 0 0 0 0 0 0 4.6524 -1.5980 0.0082 C 0 0 0 0 0 0 5.3266 -1.3706 -1.1199 F 0 0 0 0 0 0 5.3937 -1.1517 1.0234 F 0 0 0 0 0 0 4.5445 -2.9214 0.1469 F 0 0 0 0 0 0 1.4478 5.1436 1.1169 H 0 0 0 0 0 0 2.4055 2.8363 1.3886 H 0 0 0 0 0 0 0.0691 1.6450 -2.0323 H 0 0 0 0 0 0 -0.1890 5.5529 -0.7322 H 0 0 0 0 0 0 1.7791 -2.5533 0.2090 H 0 0 0 0 0 0 -0.4886 -1.7559 -1.6194 H 0 0 0 0 0 0 -2.9965 -1.8386 -1.4746 H 0 0 0 0 0 0 -2.8706 0.6730 2.0244 H 0 0 0 0 0 0 -0.3707 0.7472 1.8794 H 0 0 0 0 0 0 -6.1278 -2.4979 0.1554 H 0 0 0 0 0 0 -5.0167 -2.6617 1.3916 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 29 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814621 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 0.590342 > 6.20645e-05 > 1 $$$$ ZINC03814616 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -5.1984 -2.3771 1.1782 C 0 0 0 0 0 0 -4.7236 -0.8486 0.3108 S 0 0 0 0 0 0 -5.2895 -0.9149 -1.0425 O 0 0 0 0 0 0 -5.0380 0.2783 1.1979 O 0 0 0 0 0 0 -2.9403 -0.9523 0.1652 C 0 0 0 0 0 0 -2.1245 -0.4494 1.1991 C 0 0 0 0 0 0 -0.7215 -0.5516 1.0915 C 0 0 0 0 0 0 -0.1405 -1.1508 -0.0470 C 0 0 0 0 0 0 -0.9631 -1.6725 -1.0659 C 0 0 0 0 0 0 -2.3668 -1.5745 -0.9625 C 0 0 0 0 0 0 1.2537 -1.2783 -0.1587 N 0 0 0 0 0 0 2.0531 -2.4137 -0.2065 C 0 0 0 0 0 0 3.3428 -1.9452 -0.2735 C 0 0 0 0 0 0 3.3212 -0.5514 -0.2793 N 0 0 0 0 0 0 2.0449 -0.1898 -0.2286 C 0 0 0 0 0 0 1.6219 1.2062 -0.2400 C 0 0 0 0 0 0 0.7658 1.6893 -1.2522 C 0 0 0 0 0 0 0.3488 3.0355 -1.2411 C 0 0 0 0 0 0 0.7921 3.9017 -0.2225 C 0 0 0 0 0 0 1.6559 3.4242 0.7823 C 0 0 0 0 0 0 2.0722 2.0780 0.7713 C 0 0 0 0 0 0 0.2789 5.5477 -0.2081 Cl 0 0 0 0 0 0 4.6313 -2.7106 -0.3236 C 0 0 0 0 0 0 5.2810 -2.6808 0.8402 F 0 0 0 0 0 0 4.4541 -3.9834 -0.6812 F 0 0 0 0 0 0 -4.8987 -3.2363 0.5824 H 0 0 0 0 0 0 -4.7218 -2.3980 2.1556 H 0 0 0 0 0 0 -6.2803 -2.3726 1.2977 H 0 0 0 0 0 0 -2.5771 0.0191 2.0615 H 0 0 0 0 0 0 -0.0825 -0.1699 1.8740 H 0 0 0 0 0 0 -0.5056 -2.1412 -1.9244 H 0 0 0 0 0 0 -3.0043 -1.9626 -1.7443 H 0 0 0 0 0 0 1.6769 -3.4273 -0.1705 H 0 0 0 0 0 0 0.4448 1.0286 -2.0438 H 0 0 0 0 0 0 -0.3034 3.4090 -2.0168 H 0 0 0 0 0 0 2.0028 4.0919 1.5572 H 0 0 0 0 0 0 2.7426 1.7047 1.5326 H 0 0 0 0 0 0 5.3000 -2.2683 -1.0610 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 38 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814616 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -20.9127 > 4.17875e-05 > 1 $$$$ ZINC03814713 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.5555 1.7252 0.6976 C 0 0 0 0 0 0 2.4322 3.1225 0.5667 C 0 0 0 0 0 0 1.5892 3.6660 -0.4201 C 0 0 0 0 0 0 0.8734 2.8104 -1.2777 C 0 0 0 0 0 0 0.9999 1.4134 -1.1463 C 0 0 0 0 0 0 1.8364 0.8561 -0.1523 C 0 0 0 0 0 0 1.9695 -0.5927 -0.0070 C 0 0 0 0 0 0 3.0848 -1.3782 0.0353 C 0 0 0 0 0 0 2.6216 -2.7162 0.1531 C 0 0 0 0 0 0 1.2954 -2.7537 0.1930 N 0 0 0 0 0 0 0.8872 -1.4602 0.1196 N 0 0 0 0 0 0 -0.4996 -1.1779 0.1737 C 0 0 0 0 0 0 -1.4021 -1.9474 -0.5953 C 0 0 0 0 0 0 -2.7844 -1.6752 -0.5497 C 0 0 0 0 0 0 -3.2628 -0.6348 0.2690 C 0 0 0 0 0 0 -2.3748 0.1268 1.0530 C 0 0 0 0 0 0 -0.9927 -0.1470 1.0064 C 0 0 0 0 0 0 -5.0218 -0.3054 0.3328 S 0 0 0 0 0 0 -5.4853 0.1180 -0.9940 O 0 0 0 0 0 0 -5.3047 0.4910 1.5336 O 0 0 0 0 0 0 -5.6880 -1.8423 0.6182 N 0 0 0 0 0 0 3.5352 -3.8497 0.2131 C 0 0 0 0 0 0 4.2605 -4.7515 0.2611 N 0 0 0 0 0 0 4.7256 -0.8393 -0.0672 Cl 0 0 0 0 0 0 1.4349 5.3754 -0.5790 Cl 0 0 0 0 0 0 3.2093 1.3201 1.4570 H 0 0 0 0 0 0 2.9858 3.7799 1.2215 H 0 0 0 0 0 0 0.2290 3.2282 -2.0377 H 0 0 0 0 0 0 0.4480 0.7682 -1.8148 H 0 0 0 0 0 0 -1.0325 -2.7476 -1.2211 H 0 0 0 0 0 0 -3.4831 -2.2544 -1.1364 H 0 0 0 0 0 0 -2.7593 0.9147 1.6850 H 0 0 0 0 0 0 -0.3164 0.4352 1.6153 H 0 0 0 0 0 0 -6.6835 -1.7971 0.4119 H 0 0 0 0 0 0 -5.5370 -2.0858 1.5945 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 3 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814713 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 10.6006 > 5.97083e-05 > 1 $$$$ ZINC03814625 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.4255 -5.7554 -0.7443 C 0 0 0 0 0 0 -0.1957 -4.3879 -0.5450 C 0 0 0 0 0 0 -1.5902 -4.2186 -0.5759 C 0 0 0 0 0 0 -2.1124 -2.9321 -0.3830 C 0 0 0 0 0 0 -1.2356 -1.8520 -0.1638 C 0 0 0 0 0 0 0.1075 -2.0219 -0.1328 N 0 0 0 0 0 0 0.6069 -3.2574 -0.3186 C 0 0 0 0 0 0 -1.7927 -0.4910 0.0387 C 0 0 0 0 0 0 -3.1064 -0.2559 0.0228 N 0 0 0 0 0 0 -3.3013 1.1091 0.2414 C 0 0 0 0 0 0 -2.0706 1.7029 0.3912 C 0 0 0 0 0 0 -1.1388 0.6773 0.2595 N 0 0 0 0 0 0 0.2624 0.7207 0.3244 C 0 0 0 0 0 0 0.9119 0.5778 1.5684 C 0 0 0 0 0 0 2.3195 0.6399 1.6396 C 0 0 0 0 0 0 3.0659 0.8557 0.4631 C 0 0 0 0 0 0 2.4197 1.0300 -0.7772 C 0 0 0 0 0 0 1.0120 0.9676 -0.8445 C 0 0 0 0 0 0 4.8542 0.9399 0.5367 S 0 0 0 0 0 0 5.2512 1.1070 1.9399 O 0 0 0 0 0 0 5.4250 -0.1175 -0.3054 O 0 0 0 0 0 0 5.1930 2.4171 -0.2297 N 0 0 0 0 0 0 -4.6739 1.7401 0.2888 C 0 0 0 0 0 0 -5.3294 1.5691 -0.8602 F 0 0 0 0 0 0 -5.4182 1.2163 1.2639 F 0 0 0 0 0 0 -4.5957 3.0542 0.5103 F 0 0 0 0 0 0 0.4878 -6.2834 0.2076 H 0 0 0 0 0 0 -0.1703 -6.3560 -1.4325 H 0 0 0 0 0 0 1.4319 -5.6709 -1.1563 H 0 0 0 0 0 0 -2.2505 -5.0570 -0.7439 H 0 0 0 0 0 0 -3.1804 -2.7681 -0.4018 H 0 0 0 0 0 0 1.6831 -3.3437 -0.2842 H 0 0 0 0 0 0 -1.8194 2.7385 0.5736 H 0 0 0 0 0 0 0.3229 0.4046 2.4561 H 0 0 0 0 0 0 2.8268 0.5150 2.5852 H 0 0 0 0 0 0 3.0090 1.2005 -1.6665 H 0 0 0 0 0 0 0.4996 1.0894 -1.7866 H 0 0 0 0 0 0 5.0384 3.1729 0.4341 H 0 0 0 0 0 0 6.1673 2.4013 -0.5257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814625 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -36.0303 > 0.000102876 > 1 $$$$ ZINC03814624 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.1816 3.3115 -0.2938 C 0 0 0 0 0 0 -0.6688 3.2762 -0.2730 C 0 0 0 0 0 0 0.0857 4.4563 -0.3733 C 0 0 0 0 0 0 1.4866 4.3568 -0.3511 C 0 0 0 0 0 0 2.0687 3.0860 -0.2305 C 0 0 0 0 0 0 1.2407 1.9506 -0.1368 C 0 0 0 0 0 0 -0.1109 2.0564 -0.1604 N 0 0 0 0 0 0 1.8557 0.6043 -0.0081 C 0 0 0 0 0 0 3.1785 0.4292 0.0216 N 0 0 0 0 0 0 3.4274 -0.9391 0.1479 C 0 0 0 0 0 0 2.2209 -1.5967 0.1950 C 0 0 0 0 0 0 1.2491 -0.6055 0.0957 N 0 0 0 0 0 0 -0.1500 -0.7061 0.0902 C 0 0 0 0 0 0 -0.8631 -0.6457 1.3056 C 0 0 0 0 0 0 -2.2718 -0.7155 1.2978 C 0 0 0 0 0 0 -2.9542 -0.8590 0.0729 C 0 0 0 0 0 0 -2.2436 -0.9677 -1.1397 C 0 0 0 0 0 0 -0.8348 -0.8958 -1.1282 C 0 0 0 0 0 0 -4.7444 -0.9115 0.0666 S 0 0 0 0 0 0 -5.2639 0.3888 0.5056 O 0 0 0 0 0 0 -5.1816 -1.5311 -1.1901 O 0 0 0 0 0 0 -5.0991 -2.0289 1.2958 N 0 0 0 0 0 0 4.8249 -1.5111 0.2142 C 0 0 0 0 0 0 5.5220 -1.2250 -0.8863 F 0 0 0 0 0 0 5.4996 -1.0308 1.2597 F 0 0 0 0 0 0 4.7991 -2.8404 0.3343 F 0 0 0 0 0 0 -2.5481 3.0832 -1.2944 H 0 0 0 0 0 0 -2.5961 2.5792 0.3996 H 0 0 0 0 0 0 -2.5538 4.2949 -0.0070 H 0 0 0 0 0 0 -0.3922 5.4207 -0.4662 H 0 0 0 0 0 0 2.1046 5.2396 -0.4252 H 0 0 0 0 0 0 3.1434 2.9755 -0.2097 H 0 0 0 0 0 0 2.0110 -2.6531 0.2882 H 0 0 0 0 0 0 -0.3231 -0.5120 2.2304 H 0 0 0 0 0 0 -2.8333 -0.6390 2.2174 H 0 0 0 0 0 0 -2.7796 -1.0852 -2.0703 H 0 0 0 0 0 0 -0.2729 -0.9530 -2.0480 H 0 0 0 0 0 0 -6.0665 -1.8869 1.5807 H 0 0 0 0 0 0 -4.9753 -2.9699 0.9280 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814624 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -36.9102 > 0.000124095 > 1 $$$$ ZINC03814623 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.8886 5.2260 -0.5832 C 0 0 0 0 0 0 1.8562 4.1310 -0.4179 C 0 0 0 0 0 0 0.4827 4.4250 -0.4250 C 0 0 0 0 0 0 -0.4281 3.3683 -0.2703 C 0 0 0 0 0 0 -0.0532 2.0840 -0.1161 N 0 0 0 0 0 0 1.2691 1.7905 -0.1100 C 0 0 0 0 0 0 2.2496 2.7924 -0.2594 C 0 0 0 0 0 0 1.6905 0.3769 0.0583 C 0 0 0 0 0 0 2.9765 0.0195 0.0735 N 0 0 0 0 0 0 3.0361 -1.3645 0.2464 C 0 0 0 0 0 0 1.7511 -1.8446 0.3366 C 0 0 0 0 0 0 0.9237 -0.7317 0.2156 N 0 0 0 0 0 0 -0.4766 -0.6449 0.2372 C 0 0 0 0 0 0 -1.2074 -0.7895 -0.9605 C 0 0 0 0 0 0 -2.6168 -0.7307 -0.9376 C 0 0 0 0 0 0 -3.2854 -0.5335 0.2880 C 0 0 0 0 0 0 -2.5607 -0.4247 1.4925 C 0 0 0 0 0 0 -1.1514 -0.4840 1.4653 C 0 0 0 0 0 0 -5.0765 -0.4798 0.3226 S 0 0 0 0 0 0 -5.5427 -0.0604 -1.0053 O 0 0 0 0 0 0 -5.4843 0.2583 1.5248 O 0 0 0 0 0 0 -5.5766 -2.2151 0.5527 C 0 0 0 0 0 0 4.3415 -2.1233 0.3117 C 0 0 0 0 0 0 5.0485 -1.9754 -0.8096 F 0 0 0 0 0 0 5.0981 -1.7061 1.3279 F 0 0 0 0 0 0 4.1337 -3.4310 0.4812 F 0 0 0 0 0 0 3.1531 5.3373 -1.6348 H 0 0 0 0 0 0 2.5076 6.1805 -0.2198 H 0 0 0 0 0 0 3.7947 4.9898 -0.0244 H 0 0 0 0 0 0 0.1254 5.4371 -0.5466 H 0 0 0 0 0 0 -1.4912 3.5588 -0.2707 H 0 0 0 0 0 0 3.2963 2.5219 -0.2512 H 0 0 0 0 0 0 1.3992 -2.8576 0.4723 H 0 0 0 0 0 0 -0.6770 -0.9273 -1.8905 H 0 0 0 0 0 0 -3.1855 -0.8196 -1.8522 H 0 0 0 0 0 0 -3.0867 -0.2808 2.4255 H 0 0 0 0 0 0 -0.5785 -0.3900 2.3753 H 0 0 0 0 0 0 -5.2128 -2.8069 -0.2842 H 0 0 0 0 0 0 -5.1718 -2.5830 1.4927 H 0 0 0 0 0 0 -6.6641 -2.2496 0.5821 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814623 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -32.9875 > 9.11109e-05 > 1 $$$$ ZINC03814622 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.2127 -1.9357 0.8273 C 0 0 0 0 0 0 1.5551 -2.3512 0.7028 C 0 0 0 0 0 0 2.2812 -2.0244 -0.4599 C 0 0 0 0 0 0 1.6751 -1.2951 -1.5030 C 0 0 0 0 0 0 0.3322 -0.8822 -1.3745 C 0 0 0 0 0 0 -0.3954 -1.1939 -0.2057 C 0 0 0 0 0 0 -1.7397 -0.7975 -0.0697 N 0 0 0 0 0 0 -2.8889 -1.5700 0.0748 C 0 0 0 0 0 0 -3.9408 -0.6841 0.1391 C 0 0 0 0 0 0 -3.4241 0.6120 0.0462 N 0 0 0 0 0 0 -2.1066 0.5016 -0.0636 C 0 0 0 0 0 0 -1.2440 1.6712 -0.1399 C 0 0 0 0 0 0 -0.3115 1.9499 0.8776 C 0 0 0 0 0 0 0.5045 3.0883 0.7626 C 0 0 0 0 0 0 0.3375 3.9209 -0.3599 C 0 0 0 0 0 0 -0.5633 3.6751 -1.3335 N 0 0 0 0 0 0 -1.3536 2.5864 -1.2082 C 0 0 0 0 0 0 1.8880 3.5053 2.1730 Br 0 0 0 0 0 0 -5.4181 -0.9682 0.2830 C 0 0 0 0 0 0 -5.9150 -0.4180 1.3917 F 0 0 0 0 0 0 -6.1096 -0.4930 -0.7538 F 0 0 0 0 0 0 -5.6534 -2.2805 0.3503 F 0 0 0 0 0 0 3.9820 -2.5678 -0.6091 S 0 0 0 0 0 0 4.7601 -2.0266 0.5105 O 0 0 0 0 0 0 4.4022 -2.3851 -2.0034 O 0 0 0 0 0 0 3.8618 -4.2435 -0.3637 N 0 0 0 0 0 0 -0.3561 -2.1777 1.7128 H 0 0 0 0 0 0 2.0363 -2.9153 1.4891 H 0 0 0 0 0 0 2.2401 -1.0566 -2.3930 H 0 0 0 0 0 0 -0.1461 -0.3285 -2.1687 H 0 0 0 0 0 0 -2.8989 -2.6506 0.1079 H 0 0 0 0 0 0 -0.2169 1.2940 1.7301 H 0 0 0 0 0 0 0.9500 4.8017 -0.4837 H 0 0 0 0 0 0 -2.0702 2.4228 -2.0000 H 0 0 0 0 0 0 3.5672 -4.6821 -1.2337 H 0 0 0 0 0 0 4.7809 -4.5878 -0.0909 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 35 1 0 0 0 26 36 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814622 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 5.88695 > 7.06843e-05 > 1 $$$$ ZINC03814594 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.1198 -3.6581 2.2758 C 0 0 0 0 0 0 0.2870 -4.3879 1.4068 C 0 0 0 0 0 0 -0.0987 -3.8301 0.1729 C 0 0 0 0 0 0 0.3432 -2.5442 -0.1952 C 0 0 0 0 0 0 1.1750 -1.8003 0.6778 C 0 0 0 0 0 0 1.5615 -2.3717 1.9092 C 0 0 0 0 0 0 1.6673 -0.4564 0.3535 C 0 0 0 0 0 0 2.9541 -0.1396 0.4787 N 0 0 0 0 0 0 3.0941 1.1979 0.0991 C 0 0 0 0 0 0 1.8511 1.6826 -0.2375 C 0 0 0 0 0 0 0.9636 0.6271 -0.0460 N 0 0 0 0 0 0 -0.4310 0.5713 -0.2255 C 0 0 0 0 0 0 -0.9764 0.8560 -1.4943 C 0 0 0 0 0 0 -2.3736 0.8257 -1.6868 C 0 0 0 0 0 0 -3.2196 0.5192 -0.6024 C 0 0 0 0 0 0 -2.6835 0.2578 0.6747 C 0 0 0 0 0 0 -1.2857 0.2887 0.8624 C 0 0 0 0 0 0 -4.9939 0.4943 -0.8532 S 0 0 0 0 0 0 -5.3305 -0.5461 -1.8312 O 0 0 0 0 0 0 -5.6441 0.5568 0.4613 O 0 0 0 0 0 0 -5.2904 1.9902 -1.6005 N 0 0 0 0 0 0 4.4263 1.9116 0.0968 C 0 0 0 0 0 0 4.9695 1.9339 1.3150 F 0 0 0 0 0 0 5.2954 1.3228 -0.7259 F 0 0 0 0 0 0 4.2959 3.1786 -0.3030 F 0 0 0 0 0 0 -0.0578 -2.0303 -1.3834 F 0 0 0 0 0 0 1.4276 -4.0855 3.2198 H 0 0 0 0 0 0 -0.0496 -5.3771 1.6827 H 0 0 0 0 0 0 -0.7332 -4.3890 -0.4991 H 0 0 0 0 0 0 2.2109 -1.8140 2.5696 H 0 0 0 0 0 0 1.5641 2.6698 -0.5714 H 0 0 0 0 0 0 -0.3138 1.0798 -2.3167 H 0 0 0 0 0 0 -2.8026 1.0275 -2.6578 H 0 0 0 0 0 0 -3.3435 0.0342 1.5006 H 0 0 0 0 0 0 -0.8618 0.0945 1.8363 H 0 0 0 0 0 0 -6.1876 1.9305 -2.0788 H 0 0 0 0 0 0 -5.3194 2.7139 -0.8855 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814594 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 24.6601 > 0.000135655 > 1 $$$$ ZINC03814620 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.8608 -4.2989 -1.1191 C 0 0 0 0 0 0 3.9865 -2.6384 -0.3834 S 0 0 0 0 0 0 4.4981 -2.7982 0.9834 O 0 0 0 0 0 0 4.6840 -1.7790 -1.3480 O 0 0 0 0 0 0 2.2913 -2.0674 -0.2694 C 0 0 0 0 0 0 1.7107 -1.3822 -1.3560 C 0 0 0 0 0 0 0.3705 -0.9496 -1.2718 C 0 0 0 0 0 0 -0.3825 -1.2015 -0.1046 C 0 0 0 0 0 0 0.1976 -1.9061 0.9699 C 0 0 0 0 0 0 1.5373 -2.3415 0.8900 C 0 0 0 0 0 0 -1.7260 -0.7903 -0.0141 N 0 0 0 0 0 0 -2.8834 -1.5474 0.1468 C 0 0 0 0 0 0 -3.9299 -0.6527 0.1463 C 0 0 0 0 0 0 -3.4021 0.6337 -0.0014 N 0 0 0 0 0 0 -2.0836 0.5098 -0.0797 C 0 0 0 0 0 0 -1.2114 1.6688 -0.1972 C 0 0 0 0 0 0 -0.2978 1.9933 0.8239 C 0 0 0 0 0 0 0.5280 3.1198 0.6685 C 0 0 0 0 0 0 0.3901 3.8951 -0.4981 C 0 0 0 0 0 0 -0.4927 3.6057 -1.4763 N 0 0 0 0 0 0 -1.2930 2.5296 -1.3123 C 0 0 0 0 0 0 1.8840 3.6006 2.0853 Br 0 0 0 0 0 0 -5.4116 -0.9202 0.2753 C 0 0 0 0 0 0 -5.9261 -0.3120 1.3450 F 0 0 0 0 0 0 -6.0795 -0.4939 -0.7976 F 0 0 0 0 0 0 -5.6572 -2.2261 0.4038 F 0 0 0 0 0 0 3.2727 -4.9388 -0.4653 H 0 0 0 0 0 0 3.4031 -4.2231 -2.1028 H 0 0 0 0 0 0 4.8683 -4.7000 -1.2142 H 0 0 0 0 0 0 2.2981 -1.1851 -2.2419 H 0 0 0 0 0 0 -0.0859 -0.4251 -2.0981 H 0 0 0 0 0 0 -0.3908 -2.1033 1.8538 H 0 0 0 0 0 0 1.9934 -2.8729 1.7136 H 0 0 0 0 0 0 -2.9025 -2.6248 0.2341 H 0 0 0 0 0 0 -0.2251 1.3812 1.7104 H 0 0 0 0 0 0 1.0110 4.7649 -0.6536 H 0 0 0 0 0 0 -1.9947 2.3304 -2.1092 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814620 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 4.91049 > 8.78061e-05 > 1 $$$$ ZINC03814595 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.2046 2.4636 -1.8971 C 0 0 0 0 0 0 -1.4080 2.7898 -0.6451 C 0 0 0 0 0 0 -0.8184 4.0654 -0.5110 C 0 0 0 0 0 0 -0.0870 4.3942 0.6465 C 0 0 0 0 0 0 0.0533 3.4524 1.6828 C 0 0 0 0 0 0 -0.5330 2.1788 1.5557 C 0 0 0 0 0 0 -1.2567 1.8385 0.3940 C 0 0 0 0 0 0 -1.8122 0.4913 0.2847 C 0 0 0 0 0 0 -3.1143 0.2319 0.3261 N 0 0 0 0 0 0 -3.2557 -1.1549 0.2153 C 0 0 0 0 0 0 -2.0011 -1.7132 0.1040 C 0 0 0 0 0 0 -1.1075 -0.6469 0.1366 N 0 0 0 0 0 0 0.2962 -0.6120 0.0580 C 0 0 0 0 0 0 0.9442 0.0026 -1.0351 C 0 0 0 0 0 0 2.3530 0.0181 -1.1037 C 0 0 0 0 0 0 3.1068 -0.5896 -0.0800 C 0 0 0 0 0 0 2.4658 -1.2226 1.0043 C 0 0 0 0 0 0 1.0564 -1.2339 1.0694 C 0 0 0 0 0 0 4.8958 -0.5751 -0.1826 S 0 0 0 0 0 0 5.3695 0.8134 -0.1747 O 0 0 0 0 0 0 5.4178 -1.5743 0.7573 O 0 0 0 0 0 0 5.1888 -1.1886 -1.7387 N 0 0 0 0 0 0 -4.6024 -1.8405 0.2238 C 0 0 0 0 0 0 -5.2617 -1.6096 1.3600 F 0 0 0 0 0 0 -5.3689 -1.4231 -0.7849 F 0 0 0 0 0 0 -4.4722 -3.1636 0.1021 F 0 0 0 0 0 0 -3.2611 2.3575 -1.6474 H 0 0 0 0 0 0 -2.1120 3.2471 -2.6490 H 0 0 0 0 0 0 -1.8675 1.5268 -2.3406 H 0 0 0 0 0 0 -0.9309 4.8026 -1.2930 H 0 0 0 0 0 0 0.3560 5.3749 0.7442 H 0 0 0 0 0 0 0.6019 3.7102 2.5773 H 0 0 0 0 0 0 -0.4396 1.4582 2.3551 H 0 0 0 0 0 0 -1.7139 -2.7500 -0.0008 H 0 0 0 0 0 0 0.3549 0.4672 -1.8111 H 0 0 0 0 0 0 2.8615 0.4950 -1.9292 H 0 0 0 0 0 0 3.0551 -1.6911 1.7796 H 0 0 0 0 0 0 0.5491 -1.7112 1.8944 H 0 0 0 0 0 0 6.1285 -0.9095 -2.0150 H 0 0 0 0 0 0 5.1172 -2.2035 -1.7098 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814595 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 13.0332 > 6.43255e-05 > 1 $$$$ ZINC00601196 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.8676 5.9583 1.0248 C 0 0 0 0 0 0 -0.1548 5.5935 0.1089 O 0 0 0 0 0 0 -0.6023 4.2913 0.1197 C 0 0 0 0 0 0 -1.6069 3.9544 -0.8080 C 0 0 0 0 0 0 -2.1213 2.6451 -0.8709 C 0 0 0 0 0 0 -1.6349 1.6415 -0.0088 C 0 0 0 0 0 0 -0.6387 1.9796 0.9321 C 0 0 0 0 0 0 -0.1214 3.2882 0.9964 C 0 0 0 0 0 0 -2.1759 0.2871 -0.0871 C 0 0 0 0 0 0 -3.4813 -0.1152 -0.0957 C 0 0 0 0 0 0 -3.4098 -1.5348 -0.1465 C 0 0 0 0 0 0 -2.1591 -1.9671 -0.1836 N 0 0 0 0 0 0 -1.3890 -0.8552 -0.1720 N 0 0 0 0 0 0 0.0193 -0.9913 -0.2385 C 0 0 0 0 0 0 0.6690 -1.9554 0.5650 C 0 0 0 0 0 0 2.0703 -2.0980 0.5091 C 0 0 0 0 0 0 2.8194 -1.2767 -0.3549 C 0 0 0 0 0 0 2.1811 -0.3250 -1.1734 C 0 0 0 0 0 0 0.7796 -0.1845 -1.1158 C 0 0 0 0 0 0 4.5974 -1.4751 -0.4324 S 0 0 0 0 0 0 5.1813 -1.1533 0.8754 O 0 0 0 0 0 0 5.0870 -0.8443 -1.6649 O 0 0 0 0 0 0 4.7852 -3.1494 -0.6541 N 0 0 0 0 0 0 -4.5374 -2.5296 -0.1481 C 0 0 0 0 0 0 -4.6671 -3.0856 1.0565 F 0 0 0 0 0 0 -5.6858 -1.9427 -0.4871 F 0 0 0 0 0 0 1.7780 5.3812 0.8571 H 0 0 0 0 0 0 1.1152 7.0108 0.8869 H 0 0 0 0 0 0 0.5420 5.8293 2.0578 H 0 0 0 0 0 0 -1.9854 4.7118 -1.4789 H 0 0 0 0 0 0 -2.8904 2.4082 -1.5916 H 0 0 0 0 0 0 -0.2644 1.2276 1.6117 H 0 0 0 0 0 0 0.6431 3.4959 1.7291 H 0 0 0 0 0 0 -4.3610 0.5085 -0.0468 H 0 0 0 0 0 0 0.0870 -2.5831 1.2250 H 0 0 0 0 0 0 2.5774 -2.8288 1.1224 H 0 0 0 0 0 0 2.7685 0.2907 -1.8393 H 0 0 0 0 0 0 0.2898 0.5424 -1.7474 H 0 0 0 0 0 0 5.7568 -3.3850 -0.4647 H 0 0 0 0 0 0 4.5425 -3.3784 -1.6152 H 0 0 0 0 0 0 -4.3537 -3.3330 -0.8612 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 41 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC00601196 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -5.04418 > 8.76699e-05 > 1 $$$$ ZINC00841383 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.8783 -5.2379 -0.3957 C 0 0 0 0 0 0 -1.8534 -4.1273 -0.3055 C 0 0 0 0 0 0 -0.4776 -4.4075 -0.3466 C 0 0 0 0 0 0 0.4256 -3.3364 -0.2615 C 0 0 0 0 0 0 0.0415 -2.0511 -0.1436 N 0 0 0 0 0 0 -1.2833 -1.7709 -0.1047 C 0 0 0 0 0 0 -2.2566 -2.7878 -0.1843 C 0 0 0 0 0 0 -1.7157 -0.3565 0.0254 C 0 0 0 0 0 0 -3.0047 -0.0124 0.0679 N 0 0 0 0 0 0 -3.0750 1.3764 0.1922 C 0 0 0 0 0 0 -1.7936 1.8729 0.2248 C 0 0 0 0 0 0 -0.9574 0.7651 0.1188 N 0 0 0 0 0 0 0.4440 0.6941 0.1002 C 0 0 0 0 0 0 1.1568 0.5774 1.3115 C 0 0 0 0 0 0 2.5665 0.5272 1.2961 C 0 0 0 0 0 0 3.2525 0.6055 0.0674 C 0 0 0 0 0 0 2.5458 0.7531 -1.1435 C 0 0 0 0 0 0 1.1359 0.8027 -1.1241 C 0 0 0 0 0 0 5.0433 0.5451 0.0607 S 0 0 0 0 0 0 5.4882 -0.7322 0.6293 O 0 0 0 0 0 0 5.5162 1.0135 -1.2477 O 0 0 0 0 0 0 5.4645 1.7546 1.1761 N 0 0 0 0 0 0 -4.3868 2.1230 0.2708 C 0 0 0 0 0 0 -5.1263 1.9263 -0.8217 F 0 0 0 0 0 0 -4.1896 3.4382 0.3862 F 0 0 0 0 0 0 -5.1066 1.7350 1.3246 F 0 0 0 0 0 0 -3.1802 -5.3874 -1.4325 H 0 0 0 0 0 0 -2.4732 -6.1758 -0.0152 H 0 0 0 0 0 0 -3.7658 -4.9924 0.1883 H 0 0 0 0 0 0 -0.1130 -5.4198 -0.4418 H 0 0 0 0 0 0 1.4902 -3.5160 -0.2896 H 0 0 0 0 0 0 -3.3055 -2.5278 -0.1516 H 0 0 0 0 0 0 -1.4489 2.8938 0.3126 H 0 0 0 0 0 0 0.6134 0.5102 2.2416 H 0 0 0 0 0 0 3.1264 0.4205 2.2138 H 0 0 0 0 0 0 3.0840 0.8193 -2.0779 H 0 0 0 0 0 0 0.5762 0.9070 -2.0410 H 0 0 0 0 0 0 6.4196 1.5797 1.4833 H 0 0 0 0 0 0 5.4023 2.6600 0.7157 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC00841383 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -31.9484 > 9.51975e-05 > 1 $$$$ ZINC03814824 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.2618 -5.8913 0.2979 C 0 0 0 0 0 0 -0.2713 -4.4755 0.2245 C 0 0 0 0 0 0 0.2540 -3.4761 1.0690 C 0 0 0 0 0 0 -0.2464 -2.1611 1.0038 C 0 0 0 0 0 0 -1.2705 -1.8338 0.0887 C 0 0 0 0 0 0 -1.8051 -2.8401 -0.7436 C 0 0 0 0 0 0 -1.3057 -4.1554 -0.6787 C 0 0 0 0 0 0 -1.7739 -0.5120 0.0106 N 0 0 0 0 0 0 -1.0985 0.7002 -0.0527 C 0 0 0 0 0 0 -2.0380 1.6917 -0.0678 C 0 0 0 0 0 0 -3.2844 1.0019 -0.0548 C 0 0 0 0 0 0 -3.1109 -0.3144 -0.0177 N 0 0 0 0 0 0 -4.6798 1.5926 -0.0808 C 0 0 0 0 0 0 -5.3414 1.1732 -1.1602 F 0 0 0 0 0 0 -5.3555 1.2366 1.0123 F 0 0 0 0 0 0 -4.6061 2.9243 -0.1189 F 0 0 0 0 0 0 0.3572 0.8191 -0.0912 C 0 0 0 0 0 0 1.1295 0.0639 -1.0044 C 0 0 0 0 0 0 2.5330 0.1912 -1.0362 C 0 0 0 0 0 0 3.1686 1.0881 -0.1573 C 0 0 0 0 0 0 2.4145 1.8518 0.7525 C 0 0 0 0 0 0 1.0112 1.7192 0.7796 C 0 0 0 0 0 0 4.9516 1.2521 -0.1684 S 0 0 0 0 0 0 5.5185 0.1754 -0.9904 O 0 0 0 0 0 0 5.3123 2.6576 -0.3897 O 0 0 0 0 0 0 5.3715 0.8875 1.4368 N 0 0 0 0 0 0 -0.3085 -6.4701 1.0249 H 0 0 0 0 0 0 0.1865 -6.3867 -0.6706 H 0 0 0 0 0 0 1.3100 -5.8990 0.5981 H 0 0 0 0 0 0 1.0373 -3.7147 1.7738 H 0 0 0 0 0 0 0.1543 -1.4046 1.6619 H 0 0 0 0 0 0 -2.6016 -2.5981 -1.4327 H 0 0 0 0 0 0 -1.7247 -4.9156 -1.3222 H 0 0 0 0 0 0 -1.8703 2.7572 -0.1062 H 0 0 0 0 0 0 0.6427 -0.6212 -1.6844 H 0 0 0 0 0 0 3.1219 -0.3903 -1.7310 H 0 0 0 0 0 0 2.9216 2.5352 1.4186 H 0 0 0 0 0 0 0.4328 2.3081 1.4772 H 0 0 0 0 0 0 5.3155 -0.1203 1.5645 H 0 0 0 0 0 0 6.3226 1.2140 1.5936 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814824 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 12.8188 > 0.000114753 > 1 $$$$ ZINC02570895 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.6195 5.9652 -0.3752 C 0 0 0 0 0 0 0.0335 4.6004 -0.3028 C 0 0 0 0 0 0 1.0281 4.3412 0.6613 C 0 0 0 0 0 0 1.6357 3.0721 0.7254 C 0 0 0 0 0 0 1.2548 2.0467 -0.1655 C 0 0 0 0 0 0 0.2676 2.3189 -1.1379 C 0 0 0 0 0 0 -0.3429 3.5861 -1.2057 C 0 0 0 0 0 0 1.8946 0.7367 -0.0852 C 0 0 0 0 0 0 3.2267 0.4358 -0.0668 C 0 0 0 0 0 0 3.2701 -0.9870 -0.0198 C 0 0 0 0 0 0 2.0489 -1.5098 0.0042 N 0 0 0 0 0 0 1.1952 -0.4615 -0.0086 N 0 0 0 0 0 0 -0.1999 -0.7071 0.0496 C 0 0 0 0 0 0 -0.7611 -1.7513 -0.7207 C 0 0 0 0 0 0 -2.1462 -2.0096 -0.6687 C 0 0 0 0 0 0 -2.9680 -1.2255 0.1637 C 0 0 0 0 0 0 -2.4199 -0.1881 0.9411 C 0 0 0 0 0 0 -1.0344 0.0663 0.8890 C 0 0 0 0 0 0 -4.7329 -1.5221 0.2271 S 0 0 0 0 0 0 -5.0895 -2.4813 -0.8261 O 0 0 0 0 0 0 -5.1483 -1.7231 1.6207 O 0 0 0 0 0 0 -5.3801 -0.0296 -0.2625 N 0 0 0 0 0 0 4.4911 -1.8846 0.0000 C 0 0 0 0 0 0 4.4897 -2.6920 -1.0615 F 0 0 0 0 0 0 5.5993 -1.1422 -0.0326 F 0 0 0 0 0 0 4.5071 -2.6225 1.1107 F 0 0 0 0 0 0 -0.0617 6.6138 -1.0511 H 0 0 0 0 0 0 -1.6442 5.8885 -0.7402 H 0 0 0 0 0 0 -0.6483 6.4367 0.6076 H 0 0 0 0 0 0 1.3304 5.1131 1.3546 H 0 0 0 0 0 0 2.3960 2.8815 1.4691 H 0 0 0 0 0 0 -0.0246 1.5489 -1.8373 H 0 0 0 0 0 0 -1.0981 3.7753 -1.9552 H 0 0 0 0 0 0 4.0564 1.1251 -0.1034 H 0 0 0 0 0 0 -0.1237 -2.3556 -1.3508 H 0 0 0 0 0 0 -2.5783 -2.8062 -1.2569 H 0 0 0 0 0 0 -3.0685 0.3983 1.5758 H 0 0 0 0 0 0 -0.6155 0.8541 1.4981 H 0 0 0 0 0 0 -5.2735 0.0521 -1.2708 H 0 0 0 0 0 0 -6.3645 -0.0169 -0.0052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC02570895 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 11.974 > 6.82229e-05 > 1 $$$$ ZINC03814585 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.4529 2.4298 0.9235 C 0 0 0 0 0 0 0.8202 3.6890 0.9293 C 0 0 0 0 0 0 -0.0645 4.0369 -0.1099 C 0 0 0 0 0 0 -0.3124 3.1288 -1.1578 C 0 0 0 0 0 0 0.3208 1.8697 -1.1639 C 0 0 0 0 0 0 1.1979 1.5146 -0.1173 C 0 0 0 0 0 0 1.8430 0.2065 -0.1010 C 0 0 0 0 0 0 3.1625 0.0625 -0.0993 N 0 0 0 0 0 0 3.4228 -1.3114 -0.1089 C 0 0 0 0 0 0 2.2189 -1.9806 -0.1027 C 0 0 0 0 0 0 1.2351 -0.9960 -0.0763 N 0 0 0 0 0 0 -0.1665 -1.1010 -0.0312 C 0 0 0 0 0 0 -0.8913 -0.6139 1.0781 C 0 0 0 0 0 0 -2.2960 -0.7382 1.1136 C 0 0 0 0 0 0 -2.9679 -1.3573 0.0408 C 0 0 0 0 0 0 -2.2482 -1.8637 -1.0605 C 0 0 0 0 0 0 -0.8435 -1.7356 -1.0926 C 0 0 0 0 0 0 -4.7515 -1.5199 0.0991 S 0 0 0 0 0 0 -5.3563 -0.1836 0.1212 O 0 0 0 0 0 0 -5.1513 -2.5326 -0.8851 O 0 0 0 0 0 0 -5.0185 -2.2102 1.6275 N 0 0 0 0 0 0 4.8242 -1.8770 -0.1198 C 0 0 0 0 0 0 5.5014 -1.4839 -1.1995 F 0 0 0 0 0 0 5.5134 -1.4940 0.9561 F 0 0 0 0 0 0 4.8067 -3.2119 -0.1260 F 0 0 0 0 0 0 -0.8432 5.5750 -0.1011 Cl 0 0 0 0 0 0 2.1409 2.1601 1.7123 H 0 0 0 0 0 0 1.0175 4.3906 1.7266 H 0 0 0 0 0 0 -0.9814 3.4052 -1.9596 H 0 0 0 0 0 0 0.1484 1.1816 -1.9782 H 0 0 0 0 0 0 2.0219 -3.0436 -0.0986 H 0 0 0 0 0 0 -0.3639 -0.1425 1.8940 H 0 0 0 0 0 0 -2.8639 -0.3612 1.9522 H 0 0 0 0 0 0 -2.7750 -2.3433 -1.8733 H 0 0 0 0 0 0 -0.2773 -2.1162 -1.9295 H 0 0 0 0 0 0 -5.9856 -2.0280 1.8905 H 0 0 0 0 0 0 -4.8533 -3.2128 1.5682 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814585 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 8.4834 > 5.4792e-05 > 1 $$$$ ZINC03814697 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.1837 -3.6637 1.4685 C 0 0 0 0 0 0 0.2092 -4.6667 0.5628 C 0 0 0 0 0 0 1.1334 -4.3664 -0.4559 C 0 0 0 0 0 0 1.6621 -3.0663 -0.5732 C 0 0 0 0 0 0 1.2688 -2.0499 0.3268 C 0 0 0 0 0 0 0.3474 -2.3644 1.3514 C 0 0 0 0 0 0 1.8130 -0.6987 0.2098 C 0 0 0 0 0 0 3.1158 -0.2874 0.1832 C 0 0 0 0 0 0 3.0411 1.1326 0.1010 C 0 0 0 0 0 0 1.7803 1.5522 0.0754 N 0 0 0 0 0 0 1.0194 0.4363 0.1135 N 0 0 0 0 0 0 -0.3905 0.5607 0.0637 C 0 0 0 0 0 0 -1.1542 -0.2604 -0.7970 C 0 0 0 0 0 0 -2.5572 -0.1311 -0.8376 C 0 0 0 0 0 0 -3.1935 0.8227 -0.0209 C 0 0 0 0 0 0 -2.4413 1.6580 0.8275 C 0 0 0 0 0 0 -1.0382 1.5267 0.8666 C 0 0 0 0 0 0 -4.9751 0.9820 -0.0949 S 0 0 0 0 0 0 -5.5918 -0.3211 0.1822 O 0 0 0 0 0 0 -5.3739 2.1899 0.6387 O 0 0 0 0 0 0 -5.2534 1.3145 -1.7375 N 0 0 0 0 0 0 4.1837 2.1270 0.0494 C 0 0 0 0 0 0 4.1313 2.8367 -1.0784 F 0 0 0 0 0 0 4.1201 2.9575 1.0911 F 0 0 0 0 0 0 5.3504 1.4814 0.0922 F 0 0 0 0 0 0 2.5448 -2.7996 -1.5655 F 0 0 0 0 0 0 -0.8914 -3.8901 2.2539 H 0 0 0 0 0 0 -0.1956 -5.6651 0.6496 H 0 0 0 0 0 0 1.4407 -5.1316 -1.1533 H 0 0 0 0 0 0 0.0433 -1.6002 2.0525 H 0 0 0 0 0 0 4.0001 -0.9053 0.2248 H 0 0 0 0 0 0 -0.6668 -0.9859 -1.4319 H 0 0 0 0 0 0 -3.1539 -0.7537 -1.4888 H 0 0 0 0 0 0 -2.9412 2.3931 1.4417 H 0 0 0 0 0 0 -0.4535 2.1668 1.5122 H 0 0 0 0 0 0 -4.9753 2.2752 -1.9250 H 0 0 0 0 0 0 -6.2466 1.1894 -1.9198 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814697 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 16.2268 > 8.36919e-05 > 1 $$$$ ZINC03814705 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.6237 3.0702 0.7181 C 0 0 0 0 0 0 1.0148 4.3380 0.6455 C 0 0 0 0 0 0 0.0282 4.5902 -0.3267 C 0 0 0 0 0 0 -0.3446 3.5736 -1.2263 C 0 0 0 0 0 0 0.2671 2.3076 -1.1497 C 0 0 0 0 0 0 1.2496 2.0407 -0.1711 C 0 0 0 0 0 0 1.8908 0.7320 -0.0823 C 0 0 0 0 0 0 3.2232 0.4328 -0.0554 C 0 0 0 0 0 0 3.2679 -0.9900 -0.0034 C 0 0 0 0 0 0 2.0471 -1.5139 0.0154 N 0 0 0 0 0 0 1.1925 -0.4667 -0.0054 N 0 0 0 0 0 0 -0.2025 -0.7134 0.0462 C 0 0 0 0 0 0 -0.7599 -1.7550 -0.7303 C 0 0 0 0 0 0 -2.1450 -2.0142 -0.6846 C 0 0 0 0 0 0 -2.9705 -1.2343 0.1480 C 0 0 0 0 0 0 -2.4262 -0.1989 0.9308 C 0 0 0 0 0 0 -1.0407 0.0569 0.8849 C 0 0 0 0 0 0 -4.7353 -1.5338 0.2020 S 0 0 0 0 0 0 -5.0948 -2.4343 -0.9009 O 0 0 0 0 0 0 -5.1450 -1.8116 1.5839 O 0 0 0 0 0 0 -5.3858 -0.0173 -0.2028 N 0 0 0 0 0 0 4.4897 -1.8862 0.0261 C 0 0 0 0 0 0 4.4951 -2.6969 -1.0329 F 0 0 0 0 0 0 5.5971 -1.1425 -0.0027 F 0 0 0 0 0 0 4.5003 -2.6205 1.1392 F 0 0 0 0 0 0 -0.5530 5.7935 -0.3960 N 0 0 0 0 0 0 2.3788 2.8844 1.4678 H 0 0 0 0 0 0 1.3125 5.1087 1.3415 H 0 0 0 0 0 0 -1.0975 3.7529 -1.9798 H 0 0 0 0 0 0 -0.0220 1.5349 -1.8470 H 0 0 0 0 0 0 4.0527 1.1225 -0.0898 H 0 0 0 0 0 0 -0.1195 -2.3566 -1.3599 H 0 0 0 0 0 0 -2.5747 -2.8086 -1.2775 H 0 0 0 0 0 0 -3.0774 0.3848 1.5654 H 0 0 0 0 0 0 -0.6248 0.8424 1.4988 H 0 0 0 0 0 0 -5.2878 0.1179 -1.2062 H 0 0 0 0 0 0 -6.3680 -0.0174 0.0636 H 0 0 0 0 0 0 -0.2503 6.5608 0.1868 H 0 0 0 0 0 0 -1.2036 6.0251 -1.1330 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814705 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 4.79463 > 5.85709e-05 > 1 $$$$ ZINC03814722 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.0831 1.7048 -0.5849 C 0 0 0 0 0 0 2.4902 1.7775 -0.5384 C 0 0 0 0 0 0 3.2047 0.9091 0.3072 C 0 0 0 0 0 0 2.5246 -0.0214 1.1151 C 0 0 0 0 0 0 1.1173 -0.0882 1.0649 C 0 0 0 0 0 0 0.3855 0.7659 0.2074 C 0 0 0 0 0 0 -1.0728 0.7076 0.1486 C 0 0 0 0 0 0 -1.9736 1.7292 0.2522 C 0 0 0 0 0 0 -3.2454 1.0933 0.1650 C 0 0 0 0 0 0 -3.1216 -0.2195 0.0043 N 0 0 0 0 0 0 -1.7933 -0.4660 -0.0346 N 0 0 0 0 0 0 -1.3439 -1.7945 -0.2376 C 0 0 0 0 0 0 -1.9515 -2.8569 0.4673 C 0 0 0 0 0 0 -1.5128 -4.1816 0.2717 C 0 0 0 0 0 0 -0.4700 -4.4514 -0.6341 C 0 0 0 0 0 0 0.1315 -3.3985 -1.3487 C 0 0 0 0 0 0 -0.3067 -2.0732 -1.1555 C 0 0 0 0 0 0 -0.0474 -5.7231 -0.8202 F 0 0 0 0 0 0 -4.6176 1.7330 0.2376 C 0 0 0 0 0 0 -5.3050 1.2391 1.2680 F 0 0 0 0 0 0 -4.4928 3.0512 0.4027 F 0 0 0 0 0 0 -5.2949 1.5084 -0.8889 F 0 0 0 0 0 0 4.9910 1.0190 0.3667 S 0 0 0 0 0 0 5.4695 0.2603 1.5293 O 0 0 0 0 0 0 5.5381 0.7921 -0.9762 O 0 0 0 0 0 0 5.2559 2.6568 0.7325 N 0 0 0 0 0 0 0.5358 2.3689 -1.2388 H 0 0 0 0 0 0 3.0308 2.4886 -1.1468 H 0 0 0 0 0 0 3.0838 -0.6784 1.7660 H 0 0 0 0 0 0 0.5968 -0.8026 1.6872 H 0 0 0 0 0 0 -1.7660 2.7791 0.3922 H 0 0 0 0 0 0 -2.7572 -2.6523 1.1578 H 0 0 0 0 0 0 -1.9768 -4.9933 0.8119 H 0 0 0 0 0 0 0.9260 -3.6130 -2.0481 H 0 0 0 0 0 0 0.1524 -1.2741 -1.7184 H 0 0 0 0 0 0 5.0656 2.8023 1.7213 H 0 0 0 0 0 0 6.2283 2.8713 0.5224 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 36 1 0 0 0 26 37 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814722 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 10.66 > 5.6969e-05 > 1 $$$$ ZINC03814698 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.6344 3.0487 0.6762 C 0 0 0 0 0 0 1.0277 4.3172 0.5834 C 0 0 0 0 0 0 0.0371 4.5545 -0.3870 C 0 0 0 0 0 0 -0.3438 3.5243 -1.2660 C 0 0 0 0 0 0 0.2642 2.2568 -1.1718 C 0 0 0 0 0 0 1.2524 2.0045 -0.1936 C 0 0 0 0 0 0 1.8939 0.6968 -0.0880 C 0 0 0 0 0 0 3.2264 0.3987 -0.0521 C 0 0 0 0 0 0 3.2718 -1.0236 0.0139 C 0 0 0 0 0 0 2.0512 -1.5478 0.0322 N 0 0 0 0 0 0 1.1964 -0.5016 -0.0024 N 0 0 0 0 0 0 -0.1982 -0.7490 0.0458 C 0 0 0 0 0 0 -0.7540 -1.7874 -0.7360 C 0 0 0 0 0 0 -2.1391 -2.0469 -0.6934 C 0 0 0 0 0 0 -2.9659 -1.2706 0.1414 C 0 0 0 0 0 0 -2.4227 -0.2386 0.9297 C 0 0 0 0 0 0 -1.0372 0.0177 0.8867 C 0 0 0 0 0 0 -4.7305 -1.5706 0.1947 S 0 0 0 0 0 0 -5.0840 -2.4989 -0.8868 O 0 0 0 0 0 0 -5.1461 -1.8132 1.5815 O 0 0 0 0 0 0 -5.3792 -0.0651 -0.2513 N 0 0 0 0 0 0 4.4940 -1.9190 0.0575 C 0 0 0 0 0 0 4.5045 -2.7395 -0.9937 F 0 0 0 0 0 0 5.6008 -1.1744 0.0266 F 0 0 0 0 0 0 4.4998 -2.6422 1.1778 F 0 0 0 0 0 0 -0.5468 5.7714 -0.4761 F 0 0 0 0 0 0 2.3943 2.8744 1.4244 H 0 0 0 0 0 0 1.3198 5.1117 1.2542 H 0 0 0 0 0 0 -1.1009 3.7117 -2.0130 H 0 0 0 0 0 0 -0.0301 1.4734 -1.8553 H 0 0 0 0 0 0 4.0564 1.0876 -0.0896 H 0 0 0 0 0 0 -0.1124 -2.3867 -1.3667 H 0 0 0 0 0 0 -2.5678 -2.8394 -1.2897 H 0 0 0 0 0 0 -3.0755 0.3408 1.5667 H 0 0 0 0 0 0 -0.6212 0.7990 1.5059 H 0 0 0 0 0 0 -5.2843 0.0411 -1.2585 H 0 0 0 0 0 0 -6.3608 -0.0560 0.0172 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814698 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 10.6856 > 7.193e-05 > 1 $$$$ ZINC03814718 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.2256 4.8483 -0.5515 C 0 0 0 0 0 0 1.2591 4.5785 0.3650 C 0 0 0 0 0 0 1.7440 3.2643 0.5131 C 0 0 0 0 0 0 1.1999 2.2049 -0.2455 C 0 0 0 0 0 0 0.1726 2.4912 -1.1737 C 0 0 0 0 0 0 -0.3162 3.8036 -1.3233 C 0 0 0 0 0 0 1.7149 0.8468 -0.0764 C 0 0 0 0 0 0 3.0009 0.3991 -0.0214 C 0 0 0 0 0 0 2.9416 -1.0129 0.1196 C 0 0 0 0 0 0 1.6705 -1.4100 0.1665 N 0 0 0 0 0 0 0.9169 -0.2834 0.0756 N 0 0 0 0 0 0 -0.4929 -0.3991 0.1455 C 0 0 0 0 0 0 -1.1519 -1.4042 -0.5981 C 0 0 0 0 0 0 -2.5546 -1.5295 -0.5341 C 0 0 0 0 0 0 -3.2959 -0.6502 0.2777 C 0 0 0 0 0 0 -2.6484 0.3437 1.0365 C 0 0 0 0 0 0 -1.2455 0.4670 0.9715 C 0 0 0 0 0 0 -5.0757 -0.8273 0.3665 S 0 0 0 0 0 0 -5.6560 -0.5849 -0.9598 O 0 0 0 0 0 0 -5.5590 -0.1140 1.5557 O 0 0 0 0 0 0 -5.2782 -2.4821 0.6950 N 0 0 0 0 0 0 4.0696 -2.0176 0.2133 C 0 0 0 0 0 0 3.9825 -2.8957 -0.7875 F 0 0 0 0 0 0 5.2567 -1.4149 0.1440 F 0 0 0 0 0 0 3.9980 -2.6772 1.3708 F 0 0 0 0 0 0 4.1174 1.1628 -0.1053 F 0 0 0 0 0 0 -0.1464 5.8566 -0.6672 H 0 0 0 0 0 0 1.6832 5.3801 0.9527 H 0 0 0 0 0 0 2.5421 3.0683 1.2154 H 0 0 0 0 0 0 -0.2473 1.6999 -1.7782 H 0 0 0 0 0 0 -1.1047 4.0091 -2.0332 H 0 0 0 0 0 0 -0.5784 -2.0791 -1.2177 H 0 0 0 0 0 0 -3.0691 -2.2919 -1.1013 H 0 0 0 0 0 0 -3.2302 1.0044 1.6631 H 0 0 0 0 0 0 -0.7508 1.2273 1.5587 H 0 0 0 0 0 0 -6.2506 -2.7222 0.5150 H 0 0 0 0 0 0 -5.0435 -2.6506 1.6706 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814718 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 21.1748 > 5.30286e-05 > 1 $$$$ ZINC03814699 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.3984 -2.7143 -1.8749 C 0 0 0 0 0 0 1.5636 -3.0492 -0.6503 C 0 0 0 0 0 0 1.0132 -4.3434 -0.5292 C 0 0 0 0 0 0 0.2226 -4.6803 0.5849 C 0 0 0 0 0 0 -0.0204 -3.7242 1.5869 C 0 0 0 0 0 0 0.5295 -2.4339 1.4721 C 0 0 0 0 0 0 1.3217 -2.0811 0.3578 C 0 0 0 0 0 0 1.8714 -0.7299 0.2734 C 0 0 0 0 0 0 3.1747 -0.3224 0.3025 C 0 0 0 0 0 0 3.1045 1.0980 0.2231 C 0 0 0 0 0 0 1.8465 1.5194 0.1465 N 0 0 0 0 0 0 1.0804 0.4051 0.1610 N 0 0 0 0 0 0 -0.3297 0.5305 0.0818 C 0 0 0 0 0 0 -1.0890 -0.3366 -0.7375 C 0 0 0 0 0 0 -2.4903 -0.2012 -0.8070 C 0 0 0 0 0 0 -3.1316 0.8047 -0.0602 C 0 0 0 0 0 0 -2.3858 1.6844 0.7475 C 0 0 0 0 0 0 -0.9844 1.5465 0.8155 C 0 0 0 0 0 0 -4.9104 0.9736 -0.1740 S 0 0 0 0 0 0 -5.5449 -0.3098 0.1509 O 0 0 0 0 0 0 -5.3125 2.2179 0.4943 O 0 0 0 0 0 0 -5.1558 1.2319 -1.8351 N 0 0 0 0 0 0 4.2491 2.0911 0.2232 C 0 0 0 0 0 0 4.2432 2.8047 -0.9034 F 0 0 0 0 0 0 4.1460 2.9175 1.2648 F 0 0 0 0 0 0 5.4119 1.4423 0.3085 F 0 0 0 0 0 0 3.4478 -2.6069 -1.6002 H 0 0 0 0 0 0 2.3265 -3.4950 -2.6324 H 0 0 0 0 0 0 2.0630 -1.7806 -2.3280 H 0 0 0 0 0 0 1.1921 -5.0867 -1.2930 H 0 0 0 0 0 0 -0.1975 -5.6724 0.6707 H 0 0 0 0 0 0 -0.6274 -3.9794 2.4437 H 0 0 0 0 0 0 0.3396 -1.7039 2.2461 H 0 0 0 0 0 0 4.0540 -0.9426 0.3843 H 0 0 0 0 0 0 -0.6018 -1.1056 -1.3187 H 0 0 0 0 0 0 -3.0815 -0.8600 -1.4265 H 0 0 0 0 0 0 -2.8889 2.4581 1.3093 H 0 0 0 0 0 0 -0.4067 2.2203 1.4324 H 0 0 0 0 0 0 -6.1461 1.1023 -2.0298 H 0 0 0 0 0 0 -4.8695 2.1819 -2.0600 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814699 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 14.4717 > 9.96179e-05 > 1 $$$$ ZINC03814760 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.3439 4.0934 -1.8994 C 0 0 0 0 0 0 -0.3797 3.6046 -0.8374 C 0 0 0 0 0 0 0.2344 2.3419 -0.9427 C 0 0 0 0 0 0 1.1175 1.9248 0.0705 C 0 0 0 0 0 0 1.3916 2.8254 1.1201 C 0 0 0 0 0 0 0.7976 4.0327 1.2345 N 0 0 0 0 0 0 -0.0592 4.4132 0.2697 C 0 0 0 0 0 0 1.7541 0.6146 0.0226 C 0 0 0 0 0 0 3.0677 0.4696 -0.1031 N 0 0 0 0 0 0 3.3279 -0.9034 -0.1543 C 0 0 0 0 0 0 2.1291 -1.5726 -0.0489 C 0 0 0 0 0 0 1.1499 -0.5913 0.0780 N 0 0 0 0 0 0 -0.2438 -0.7104 0.2359 C 0 0 0 0 0 0 -0.9960 -1.3569 -0.7657 C 0 0 0 0 0 0 -2.3937 -1.4875 -0.6263 C 0 0 0 0 0 0 -3.0310 -0.9723 0.5200 C 0 0 0 0 0 0 -2.2832 -0.3415 1.5348 C 0 0 0 0 0 0 -0.8854 -0.2147 1.3917 C 0 0 0 0 0 0 -4.8070 -1.1441 0.6813 S 0 0 0 0 0 0 -5.4577 -0.5031 -0.4670 O 0 0 0 0 0 0 -5.1790 -0.8168 2.0627 O 0 0 0 0 0 0 -5.0377 -2.8174 0.5098 N 0 0 0 0 0 0 4.7222 -1.4672 -0.3024 C 0 0 0 0 0 0 5.2961 -1.0598 -1.4354 F 0 0 0 0 0 0 5.5088 -1.0978 0.7094 F 0 0 0 0 0 0 4.7038 -2.8020 -0.3245 F 0 0 0 0 0 0 -0.8034 4.6330 -2.6778 H 0 0 0 0 0 0 -1.8730 3.2602 -2.3629 H 0 0 0 0 0 0 -2.0867 4.7670 -1.4698 H 0 0 0 0 0 0 0.0267 1.6934 -1.7813 H 0 0 0 0 0 0 2.0755 2.5538 1.9109 H 0 0 0 0 0 0 -0.5048 5.3903 0.3868 H 0 0 0 0 0 0 1.9335 -2.6357 -0.0441 H 0 0 0 0 0 0 -0.4934 -1.7416 -1.6405 H 0 0 0 0 0 0 -2.9842 -1.9727 -1.3904 H 0 0 0 0 0 0 -2.7819 0.0451 2.4122 H 0 0 0 0 0 0 -0.3001 0.2671 2.1608 H 0 0 0 0 0 0 -6.0127 -2.9767 0.2615 H 0 0 0 0 0 0 -4.8239 -3.2701 1.3961 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814760 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 1.31261 > 0.000124129 > 1 $$$$ ZINC03814704 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.9795 5.3502 -1.2013 C 0 0 0 0 0 0 -1.7471 5.4643 0.1249 S 0 0 0 0 0 0 -0.7033 4.0397 0.0491 C 0 0 0 0 0 0 0.3564 3.9290 0.9688 C 0 0 0 0 0 0 1.2064 2.8063 0.9396 C 0 0 0 0 0 0 1.0030 1.7771 -0.0036 C 0 0 0 0 0 0 -0.0551 1.9006 -0.9310 C 0 0 0 0 0 0 -0.9077 3.0218 -0.9054 C 0 0 0 0 0 0 1.8925 0.6194 -0.0226 C 0 0 0 0 0 0 3.2576 0.5905 -0.0547 C 0 0 0 0 0 0 3.5836 -0.7953 -0.1019 C 0 0 0 0 0 0 2.4915 -1.5519 -0.0845 N 0 0 0 0 0 0 1.4476 -0.6967 -0.0080 N 0 0 0 0 0 0 0.1320 -1.2190 0.0672 C 0 0 0 0 0 0 -0.2425 -2.2994 -0.7641 C 0 0 0 0 0 0 -1.5461 -2.8319 -0.6956 C 0 0 0 0 0 0 -2.4725 -2.2859 0.2137 C 0 0 0 0 0 0 -2.1090 -1.2151 1.0518 C 0 0 0 0 0 0 -0.8042 -0.6862 0.9831 C 0 0 0 0 0 0 -4.1393 -2.9342 0.3038 S 0 0 0 0 0 0 -4.3284 -3.9039 -0.7826 O 0 0 0 0 0 0 -4.4636 -3.2676 1.6961 O 0 0 0 0 0 0 -5.0862 -1.5847 -0.1061 N 0 0 0 0 0 0 4.9581 -1.4306 -0.1691 C 0 0 0 0 0 0 5.0784 -2.1565 -1.2814 F 0 0 0 0 0 0 5.8952 -0.4809 -0.1781 F 0 0 0 0 0 0 5.1590 -2.2157 0.8898 F 0 0 0 0 0 0 -2.4931 5.3101 -2.1760 H 0 0 0 0 0 0 -3.5996 4.4626 -1.0753 H 0 0 0 0 0 0 -3.6291 6.2254 -1.1802 H 0 0 0 0 0 0 0.5173 4.7090 1.6990 H 0 0 0 0 0 0 2.0158 2.7319 1.6514 H 0 0 0 0 0 0 -0.2155 1.1274 -1.6686 H 0 0 0 0 0 0 -1.7090 3.0834 -1.6242 H 0 0 0 0 0 0 3.9334 1.4321 -0.0653 H 0 0 0 0 0 0 0.4762 -2.7208 -1.4528 H 0 0 0 0 0 0 -1.8352 -3.6579 -1.3293 H 0 0 0 0 0 0 -2.8344 -0.8158 1.7460 H 0 0 0 0 0 0 -0.5240 0.1244 1.6399 H 0 0 0 0 0 0 -5.0435 -1.4565 -1.1142 H 0 0 0 0 0 0 -6.0417 -1.7729 0.1896 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814704 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 10.1268 > 0.000128909 > 1 $$$$ ZINC03814706 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.1073 5.9011 -0.9410 C 0 0 0 0 0 0 -1.0195 5.5080 -0.0582 N 0 0 0 0 0 0 -0.3391 4.3481 -0.0789 C 0 0 0 0 0 0 0.6933 4.1448 0.8579 C 0 0 0 0 0 0 1.4214 2.9392 0.8636 C 0 0 0 0 0 0 1.1252 1.9160 -0.0605 C 0 0 0 0 0 0 0.0988 2.1288 -1.0058 C 0 0 0 0 0 0 -0.6317 3.3325 -1.0144 C 0 0 0 0 0 0 1.8886 0.6715 -0.0410 C 0 0 0 0 0 0 3.2434 0.4992 -0.0497 C 0 0 0 0 0 0 3.4228 -0.9139 -0.0619 C 0 0 0 0 0 0 2.2574 -1.5516 -0.0458 N 0 0 0 0 0 0 1.3079 -0.5902 -0.0059 N 0 0 0 0 0 0 -0.0564 -0.9700 0.0575 C 0 0 0 0 0 0 -0.5299 -2.0235 -0.7576 C 0 0 0 0 0 0 -1.8836 -2.4136 -0.7017 C 0 0 0 0 0 0 -2.7611 -1.7529 0.1795 C 0 0 0 0 0 0 -2.2996 -0.7073 1.0011 C 0 0 0 0 0 0 -0.9453 -0.3207 0.9449 C 0 0 0 0 0 0 -4.4889 -2.2185 0.2478 S 0 0 0 0 0 0 -4.7844 -3.1030 -0.8866 O 0 0 0 0 0 0 -4.8442 -2.5896 1.6229 O 0 0 0 0 0 0 -5.2852 -0.7543 -0.0821 N 0 0 0 0 0 0 4.7238 -1.6906 -0.0929 C 0 0 0 0 0 0 4.7832 -2.4512 -1.1868 F 0 0 0 0 0 0 5.7555 -0.8446 -0.1072 F 0 0 0 0 0 0 4.8267 -2.4673 0.9862 F 0 0 0 0 0 0 -1.7768 5.9153 -1.9805 H 0 0 0 0 0 0 -2.9473 5.2107 -0.8521 H 0 0 0 0 0 0 -2.4621 6.9002 -0.6853 H 0 0 0 0 0 0 -0.7479 6.1896 0.6373 H 0 0 0 0 0 0 0.9372 4.9093 1.5807 H 0 0 0 0 0 0 2.2092 2.7962 1.5887 H 0 0 0 0 0 0 -0.1332 1.3623 -1.7308 H 0 0 0 0 0 0 -1.4135 3.4630 -1.7473 H 0 0 0 0 0 0 4.0036 1.2652 -0.0674 H 0 0 0 0 0 0 0.1507 -2.5331 -1.4251 H 0 0 0 0 0 0 -2.2495 -3.2173 -1.3242 H 0 0 0 0 0 0 -2.9895 -0.2166 1.6726 H 0 0 0 0 0 0 -0.5918 0.4721 1.5879 H 0 0 0 0 0 0 -5.2177 -0.5685 -1.0799 H 0 0 0 0 0 0 -6.2582 -0.8579 0.1971 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814706 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 8.35488 > 5.70259e-05 > 1 $$$$ ZINC03814612 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.8519 -1.6269 -0.8188 C 0 0 0 0 0 0 -2.2524 -1.7518 -0.7039 C 0 0 0 0 0 0 -2.9142 -1.1866 0.4044 C 0 0 0 0 0 0 -2.1884 -0.5073 1.4040 C 0 0 0 0 0 0 -0.7878 -0.3857 1.2856 C 0 0 0 0 0 0 -0.1216 -0.9353 0.1688 C 0 0 0 0 0 0 1.2760 -0.8356 0.0468 N 0 0 0 0 0 0 2.2566 -1.8237 0.0373 C 0 0 0 0 0 0 3.4596 -1.1618 -0.0713 C 0 0 0 0 0 0 3.2012 0.2108 -0.1389 N 0 0 0 0 0 0 1.8835 0.3601 -0.0858 C 0 0 0 0 0 0 1.2442 1.6679 -0.1590 C 0 0 0 0 0 0 1.5720 2.6592 0.7877 C 0 0 0 0 0 0 0.9493 3.9223 0.7329 C 0 0 0 0 0 0 0.0012 4.1971 -0.2719 C 0 0 0 0 0 0 -0.3190 3.2104 -1.2265 C 0 0 0 0 0 0 0.3044 1.9493 -1.1721 C 0 0 0 0 0 0 -1.2278 3.4688 -2.1964 F 0 0 0 0 0 0 -0.5993 5.4097 -0.3182 F 0 0 0 0 0 0 4.8582 -1.7327 -0.1130 C 0 0 0 0 0 0 5.5990 -1.2831 0.9009 F 0 0 0 0 0 0 4.8391 -3.0650 -0.0311 F 0 0 0 0 0 0 5.4825 -1.4134 -1.2475 F 0 0 0 0 0 0 -4.6918 -1.3636 0.5434 S 0 0 0 0 0 0 -5.3287 -0.7810 -0.6427 O 0 0 0 0 0 0 -5.0880 -0.9774 1.9028 O 0 0 0 0 0 0 -4.9084 -3.0447 0.4448 N 0 0 0 0 0 0 -0.3306 -2.0538 -1.6626 H 0 0 0 0 0 0 -2.8263 -2.2734 -1.4566 H 0 0 0 0 0 0 -2.7064 -0.0837 2.2526 H 0 0 0 0 0 0 -0.2185 0.1287 2.0454 H 0 0 0 0 0 0 2.0591 -2.8834 0.1208 H 0 0 0 0 0 0 2.3086 2.4449 1.5496 H 0 0 0 0 0 0 1.2009 4.6836 1.4565 H 0 0 0 0 0 0 0.0720 1.2039 -1.9175 H 0 0 0 0 0 0 -4.7192 -3.4537 1.3574 H 0 0 0 0 0 0 -5.8744 -3.2216 0.1741 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 36 1 0 0 0 27 37 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814612 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 7.20116 > 0.000133159 > 1 $$$$ ZINC03814702 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.0458 5.8089 -0.8932 C 0 0 0 0 0 0 -0.9987 5.5579 0.0327 O 0 0 0 0 0 0 -0.3397 4.3511 -0.0419 C 0 0 0 0 0 0 0.6951 4.1314 0.8876 C 0 0 0 0 0 0 1.4217 2.9252 0.8867 C 0 0 0 0 0 0 1.1215 1.9087 -0.0424 C 0 0 0 0 0 0 0.0933 2.1303 -0.9833 C 0 0 0 0 0 0 -0.6352 3.3360 -0.9845 C 0 0 0 0 0 0 1.8830 0.6629 -0.0332 C 0 0 0 0 0 0 3.2376 0.4890 -0.0477 C 0 0 0 0 0 0 3.4153 -0.9241 -0.0700 C 0 0 0 0 0 0 2.2492 -1.5605 -0.0549 N 0 0 0 0 0 0 1.3009 -0.5984 -0.0046 N 0 0 0 0 0 0 -0.0635 -0.9775 0.0618 C 0 0 0 0 0 0 -0.5399 -2.0291 -0.7541 C 0 0 0 0 0 0 -1.8932 -2.4199 -0.6942 C 0 0 0 0 0 0 -2.7678 -1.7609 0.1912 C 0 0 0 0 0 0 -2.3035 -0.7175 1.0139 C 0 0 0 0 0 0 -0.9494 -0.3305 0.9539 C 0 0 0 0 0 0 -4.4949 -2.2274 0.2689 S 0 0 0 0 0 0 -4.7713 -3.1971 -0.7987 O 0 0 0 0 0 0 -4.8714 -2.4920 1.6629 O 0 0 0 0 0 0 -5.2881 -0.7956 -0.1853 N 0 0 0 0 0 0 4.7154 -1.7021 -0.1103 C 0 0 0 0 0 0 4.7703 -2.4549 -1.2098 F 0 0 0 0 0 0 5.7481 -0.8574 -0.1218 F 0 0 0 0 0 0 4.8205 -2.4867 0.9628 F 0 0 0 0 0 0 -1.6806 5.7967 -1.9210 H 0 0 0 0 0 0 -2.8541 5.0842 -0.7871 H 0 0 0 0 0 0 -2.4634 6.7978 -0.7041 H 0 0 0 0 0 0 0.9325 4.8995 1.6093 H 0 0 0 0 0 0 2.2108 2.7777 1.6098 H 0 0 0 0 0 0 -0.1406 1.3675 -1.7117 H 0 0 0 0 0 0 -1.4147 3.4576 -1.7207 H 0 0 0 0 0 0 3.9986 1.2544 -0.0623 H 0 0 0 0 0 0 0.1386 -2.5377 -1.4245 H 0 0 0 0 0 0 -2.2601 -3.2234 -1.3163 H 0 0 0 0 0 0 -2.9911 -0.2295 1.6896 H 0 0 0 0 0 0 -0.5935 0.4599 1.5986 H 0 0 0 0 0 0 -5.2132 -0.6930 -1.1945 H 0 0 0 0 0 0 -6.2633 -0.8774 0.0938 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814702 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 12.9125 > 7.31376e-05 > 1 $$$$ ZINC03814714 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 5.1647 -4.3379 0.1871 C 0 0 0 0 0 0 4.0727 -3.4378 0.1462 O 0 0 0 0 0 0 4.3100 -2.1130 0.0918 C 0 0 0 0 0 0 5.4439 -1.6317 0.0751 O 0 0 0 0 0 0 3.0413 -1.3252 0.0559 C 0 0 0 0 0 0 2.9968 0.0981 -0.0432 C 0 0 0 0 0 0 1.6755 0.4403 -0.0599 C 0 0 0 0 0 0 0.9676 -0.7502 0.0614 N 0 0 0 0 0 0 1.8041 -1.8164 0.1072 N 0 0 0 0 0 0 -0.4293 -0.9736 0.1328 C 0 0 0 0 0 0 -1.0137 -2.0049 -0.6369 C 0 0 0 0 0 0 -2.4025 -2.2376 -0.5740 C 0 0 0 0 0 0 -3.2049 -1.4393 0.2630 C 0 0 0 0 0 0 -2.6314 -0.4202 1.0475 C 0 0 0 0 0 0 -1.2420 -0.1895 0.9835 C 0 0 0 0 0 0 -4.9657 -1.7535 0.3501 S 0 0 0 0 0 0 -5.5665 -1.5277 -0.9700 O 0 0 0 0 0 0 -5.4983 -1.1050 1.5552 O 0 0 0 0 0 0 -5.0404 -3.4256 0.6430 N 0 0 0 0 0 0 1.0390 1.7514 -0.1781 C 0 0 0 0 0 0 0.0557 1.9952 -1.1638 C 0 0 0 0 0 0 -0.5576 3.2592 -1.2690 C 0 0 0 0 0 0 -0.1875 4.2963 -0.3929 C 0 0 0 0 0 0 0.7970 4.0678 0.5862 C 0 0 0 0 0 0 1.4071 2.8022 0.6907 C 0 0 0 0 0 0 -0.9374 5.8433 -0.5196 Cl 0 0 0 0 0 0 4.3186 1.2107 -0.1572 Cl 0 0 0 0 0 0 4.7989 -5.3637 0.2286 H 0 0 0 0 0 0 5.7881 -4.2335 -0.7019 H 0 0 0 0 0 0 5.7824 -4.1599 1.0684 H 0 0 0 0 0 0 -0.3930 -2.6175 -1.2755 H 0 0 0 0 0 0 -2.8603 -3.0211 -1.1606 H 0 0 0 0 0 0 -3.2592 0.1766 1.6937 H 0 0 0 0 0 0 -0.8042 0.5878 1.5928 H 0 0 0 0 0 0 -5.9918 -3.7352 0.4570 H 0 0 0 0 0 0 -4.7933 -3.5960 1.6151 H 0 0 0 0 0 0 -0.2335 1.2080 -1.8453 H 0 0 0 0 0 0 -1.3108 3.4360 -2.0230 H 0 0 0 0 0 0 1.0852 4.8657 1.2550 H 0 0 0 0 0 0 2.1655 2.6384 1.4432 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814714 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 13.2563 > 0.000105116 > 1 $$$$ ZINC03814701 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.9661 -3.5519 -2.1443 C 0 0 0 0 0 0 2.5476 -2.5222 -1.2607 O 0 0 0 0 0 0 1.7152 -2.8507 -0.2099 C 0 0 0 0 0 0 1.2394 -4.1662 0.0258 C 0 0 0 0 0 0 0.3810 -4.4362 1.1080 C 0 0 0 0 0 0 -0.0117 -3.3984 1.9701 C 0 0 0 0 0 0 0.4569 -2.0917 1.7460 C 0 0 0 0 0 0 1.3141 -1.8068 0.6607 C 0 0 0 0 0 0 1.7791 -0.4366 0.4544 C 0 0 0 0 0 0 3.0522 0.0584 0.4589 C 0 0 0 0 0 0 2.8910 1.4578 0.2486 C 0 0 0 0 0 0 1.6092 1.7878 0.1254 N 0 0 0 0 0 0 0.9202 0.6287 0.2237 N 0 0 0 0 0 0 -0.4909 0.6481 0.1002 C 0 0 0 0 0 0 -1.1568 -0.3149 -0.6920 C 0 0 0 0 0 0 -2.5613 -0.2883 -0.8079 C 0 0 0 0 0 0 -3.2975 0.7046 -0.1347 C 0 0 0 0 0 0 -2.6442 1.6790 0.6443 C 0 0 0 0 0 0 -1.2393 1.6502 0.7586 C 0 0 0 0 0 0 -5.0795 0.7330 -0.3060 S 0 0 0 0 0 0 -5.6266 -0.5763 0.0708 O 0 0 0 0 0 0 -5.5934 1.9761 0.2831 O 0 0 0 0 0 0 -5.2912 0.8850 -1.9848 N 0 0 0 0 0 0 3.9692 2.5190 0.1651 C 0 0 0 0 0 0 3.9324 3.1267 -1.0215 F 0 0 0 0 0 0 3.7984 3.4282 1.1260 F 0 0 0 0 0 0 5.1709 1.9602 0.3190 F 0 0 0 0 0 0 2.1175 -4.0084 -2.6556 H 0 0 0 0 0 0 3.6189 -3.1268 -2.9066 H 0 0 0 0 0 0 3.5319 -4.3229 -1.6196 H 0 0 0 0 0 0 1.5163 -4.9909 -0.6125 H 0 0 0 0 0 0 0.0236 -5.4421 1.2766 H 0 0 0 0 0 0 -0.6705 -3.6029 2.8022 H 0 0 0 0 0 0 0.1542 -1.2958 2.4114 H 0 0 0 0 0 0 3.9681 -0.4952 0.5977 H 0 0 0 0 0 0 -0.5925 -1.0719 -1.2172 H 0 0 0 0 0 0 -3.0828 -1.0199 -1.4081 H 0 0 0 0 0 0 -3.2201 2.4417 1.1482 H 0 0 0 0 0 0 -0.7304 2.3966 1.3521 H 0 0 0 0 0 0 -5.0620 1.8390 -2.2544 H 0 0 0 0 0 0 -6.2642 0.6782 -2.1987 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814701 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 19.5435 > 9.80022e-05 > 1 $$$$ ZINC00607803 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.1203 5.7626 -1.0577 C 0 0 0 0 0 0 0.8315 5.2430 -0.1411 O 0 0 0 0 0 0 1.0878 3.8884 -0.1598 C 0 0 0 0 0 0 0.4744 2.9787 -1.0566 C 0 0 0 0 0 0 0.7898 1.6069 -1.0076 C 0 0 0 0 0 0 1.7122 1.1116 -0.0612 C 0 0 0 0 0 0 2.3313 2.0197 0.8206 C 0 0 0 0 0 0 2.0214 3.3913 0.7749 C 0 0 0 0 0 0 2.6278 4.2354 1.6433 F 0 0 0 0 0 0 2.0471 -0.3084 0.0027 C 0 0 0 0 0 0 3.2792 -0.8973 0.0338 C 0 0 0 0 0 0 3.0003 -2.2919 0.0535 C 0 0 0 0 0 0 1.6993 -2.5368 0.0523 N 0 0 0 0 0 0 1.1003 -1.3247 0.0463 N 0 0 0 0 0 0 -0.3137 -1.2547 0.0771 C 0 0 0 0 0 0 -1.0754 -2.0877 -0.7732 C 0 0 0 0 0 0 -2.4837 -2.0229 -0.7559 C 0 0 0 0 0 0 -3.1267 -1.1251 0.1179 C 0 0 0 0 0 0 -2.3782 -0.3041 0.9825 C 0 0 0 0 0 0 -0.9703 -0.3712 0.9638 C 0 0 0 0 0 0 -4.9143 -1.0347 0.1610 S 0 0 0 0 0 0 -5.4634 -2.1721 -0.5882 O 0 0 0 0 0 0 -5.3380 0.3428 -0.1182 O 0 0 0 0 0 0 -5.2668 -1.3328 1.7960 N 0 0 0 0 0 0 3.9704 -3.4409 0.0604 C 0 0 0 0 0 0 4.0470 -3.9898 -1.1520 F 0 0 0 0 0 0 5.1834 -3.0332 0.4354 F 0 0 0 0 0 0 0.1914 5.6020 -2.0906 H 0 0 0 0 0 0 -1.1059 5.3212 -0.9034 H 0 0 0 0 0 0 -0.2144 6.8379 -0.9063 H 0 0 0 0 0 0 -0.2413 3.3079 -1.7940 H 0 0 0 0 0 0 0.3164 0.9285 -1.7034 H 0 0 0 0 0 0 3.0474 1.6658 1.5471 H 0 0 0 0 0 0 4.2424 -0.4097 0.0186 H 0 0 0 0 0 0 -0.5736 -2.7751 -1.4397 H 0 0 0 0 0 0 -3.0705 -2.6547 -1.4070 H 0 0 0 0 0 0 -2.8932 0.3701 1.6517 H 0 0 0 0 0 0 -0.3972 0.2546 1.6324 H 0 0 0 0 0 0 -5.1367 -2.3252 1.9793 H 0 0 0 0 0 0 -6.2338 -1.0637 1.9632 H 0 0 0 0 0 0 3.6546 -4.2206 0.7534 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 41 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC00607803 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -2.65739 > 0.000107678 > 1 $$$$ ZINC03814721 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.2120 2.0407 -0.7939 C 0 0 0 0 0 0 4.1967 0.7524 -0.1993 O 0 0 0 0 0 0 2.9852 0.1037 -0.1015 C 0 0 0 0 0 0 1.6937 0.5783 -0.1111 C 0 0 0 0 0 0 0.8480 -0.5164 0.0034 N 0 0 0 0 0 0 1.5504 -1.6644 0.0790 N 0 0 0 0 0 0 2.8306 -1.3105 0.0402 C 0 0 0 0 0 0 3.8993 -2.3854 0.1236 C 0 0 0 0 0 0 3.7666 -3.2373 -0.8951 F 0 0 0 0 0 0 5.1266 -1.8664 0.0775 F 0 0 0 0 0 0 3.7746 -3.0637 1.2661 F 0 0 0 0 0 0 -0.5677 -0.5751 0.0327 C 0 0 0 0 0 0 -1.2425 -1.5258 -0.7669 C 0 0 0 0 0 0 -2.6503 -1.5980 -0.7519 C 0 0 0 0 0 0 -3.3819 -0.7186 0.0693 C 0 0 0 0 0 0 -2.7205 0.2211 0.8821 C 0 0 0 0 0 0 -1.3128 0.2910 0.8656 C 0 0 0 0 0 0 -5.1697 -0.8039 0.1147 S 0 0 0 0 0 0 -5.6061 -1.9972 -0.6215 O 0 0 0 0 0 0 -5.7288 0.5222 -0.1752 O 0 0 0 0 0 0 -5.4874 -1.1196 1.7535 N 0 0 0 0 0 0 1.1637 1.9355 -0.2101 C 0 0 0 0 0 0 0.4586 2.3482 -1.3613 C 0 0 0 0 0 0 -0.0655 3.6526 -1.4491 C 0 0 0 0 0 0 0.1138 4.5561 -0.3844 C 0 0 0 0 0 0 0.8170 4.1537 0.7670 C 0 0 0 0 0 0 1.3384 2.8480 0.8525 C 0 0 0 0 0 0 3.5940 2.0862 -1.6918 H 0 0 0 0 0 0 3.8872 2.8057 -0.0900 H 0 0 0 0 0 0 5.2327 2.2852 -1.0877 H 0 0 0 0 0 0 -0.6751 -2.2003 -1.3926 H 0 0 0 0 0 0 -3.1694 -2.3214 -1.3639 H 0 0 0 0 0 0 -3.3019 0.8796 1.5113 H 0 0 0 0 0 0 -0.8104 1.0078 1.4980 H 0 0 0 0 0 0 -5.2556 -2.0913 1.9465 H 0 0 0 0 0 0 -6.4766 -0.9494 1.9201 H 0 0 0 0 0 0 0.3147 1.6575 -2.1801 H 0 0 0 0 0 0 -0.6070 3.9591 -2.3327 H 0 0 0 0 0 0 -0.2887 5.5571 -0.4509 H 0 0 0 0 0 0 0.9559 4.8462 1.5850 H 0 0 0 0 0 0 1.8776 2.5423 1.7380 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814721 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 29.9432 > 4.70253e-05 > 1 $$$$ ZINC03814588 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.3536 4.7760 -1.5039 C 0 0 0 0 0 0 -1.6159 3.5653 -1.5885 O 0 0 0 0 0 0 -0.6195 3.3467 -0.6633 C 0 0 0 0 0 0 -0.3014 4.2330 0.3963 C 0 0 0 0 0 0 0.7363 3.9222 1.2974 C 0 0 0 0 0 0 1.4570 2.7210 1.1584 C 0 0 0 0 0 0 1.1408 1.8282 0.1172 C 0 0 0 0 0 0 0.1161 2.1531 -0.7949 C 0 0 0 0 0 0 1.8643 0.5670 0.0001 C 0 0 0 0 0 0 3.1878 0.5060 -0.0901 N 0 0 0 0 0 0 3.5268 -0.8450 -0.2121 C 0 0 0 0 0 0 2.3678 -1.5886 -0.1754 C 0 0 0 0 0 0 1.3323 -0.6718 -0.0179 N 0 0 0 0 0 0 -0.0546 -0.8649 0.1118 C 0 0 0 0 0 0 -0.7726 -1.4504 -0.9508 C 0 0 0 0 0 0 -2.1623 -1.6644 -0.8328 C 0 0 0 0 0 0 -2.8267 -1.2906 0.3532 C 0 0 0 0 0 0 -2.1103 -0.7286 1.4293 C 0 0 0 0 0 0 -0.7208 -0.5176 1.3070 C 0 0 0 0 0 0 -4.5875 -1.5838 0.5162 S 0 0 0 0 0 0 -5.1632 -1.6340 -0.8337 O 0 0 0 0 0 0 -5.1101 -0.6457 1.5177 O 0 0 0 0 0 0 -4.7052 -3.2577 1.2222 C 0 0 0 0 0 0 4.9550 -1.3193 -0.3504 C 0 0 0 0 0 0 5.6911 -0.9659 0.7045 F 0 0 0 0 0 0 5.0153 -2.6494 -0.4485 F 0 0 0 0 0 0 5.5350 -0.8144 -1.4401 F 0 0 0 0 0 0 -3.0876 4.8070 -2.3090 H 0 0 0 0 0 0 -2.8965 4.8468 -0.5604 H 0 0 0 0 0 0 -1.7056 5.6465 -1.6152 H 0 0 0 0 0 0 -0.8334 5.1616 0.5359 H 0 0 0 0 0 0 0.9819 4.6071 2.0960 H 0 0 0 0 0 0 2.2561 2.4773 1.8446 H 0 0 0 0 0 0 -0.1051 1.4827 -1.6116 H 0 0 0 0 0 0 2.2345 -2.6597 -0.2324 H 0 0 0 0 0 0 -0.2504 -1.7220 -1.8561 H 0 0 0 0 0 0 -2.7231 -2.0996 -1.6480 H 0 0 0 0 0 0 -2.6308 -0.4517 2.3352 H 0 0 0 0 0 0 -0.1604 -0.0812 2.1204 H 0 0 0 0 0 0 -4.2470 -3.9688 0.5386 H 0 0 0 0 0 0 -4.2093 -3.2749 2.1900 H 0 0 0 0 0 0 -5.7602 -3.4956 1.3462 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814588 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 6.85092 > 7.20591e-05 > 1 $$$$ ZINC03814590 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.4668 4.8287 -1.5109 C 0 0 0 0 0 0 -1.5830 3.6729 -1.5289 N 0 0 0 0 0 0 -0.6337 3.3702 -0.6235 C 0 0 0 0 0 0 -0.3780 4.1995 0.4916 C 0 0 0 0 0 0 0.6244 3.8547 1.4194 C 0 0 0 0 0 0 1.3665 2.6705 1.2477 C 0 0 0 0 0 0 1.1036 1.8312 0.1484 C 0 0 0 0 0 0 0.1170 2.1902 -0.7925 C 0 0 0 0 0 0 1.8364 0.5810 0.0014 C 0 0 0 0 0 0 3.1574 0.5321 -0.1197 N 0 0 0 0 0 0 3.5031 -0.8151 -0.2638 C 0 0 0 0 0 0 2.3503 -1.5675 -0.2113 C 0 0 0 0 0 0 1.3118 -0.6603 -0.0212 N 0 0 0 0 0 0 -0.0718 -0.8636 0.1325 C 0 0 0 0 0 0 -0.7985 -1.4659 -0.9147 C 0 0 0 0 0 0 -2.1839 -1.6938 -0.7757 C 0 0 0 0 0 0 -2.8362 -1.3160 0.4156 C 0 0 0 0 0 0 -2.1114 -0.7363 1.4765 C 0 0 0 0 0 0 -0.7257 -0.5124 1.3336 C 0 0 0 0 0 0 -4.5915 -1.6274 0.6032 S 0 0 0 0 0 0 -5.1820 -1.6952 -0.7395 O 0 0 0 0 0 0 -5.1126 -0.6870 1.6032 O 0 0 0 0 0 0 -4.6817 -3.2965 1.3244 C 0 0 0 0 0 0 4.9312 -1.2776 -0.4391 C 0 0 0 0 0 0 5.6884 -0.9302 0.6025 F 0 0 0 0 0 0 4.9983 -2.6061 -0.5531 F 0 0 0 0 0 0 5.4826 -0.7570 -1.5363 F 0 0 0 0 0 0 -3.1411 4.8056 -2.3678 H 0 0 0 0 0 0 -3.0730 4.8394 -0.6039 H 0 0 0 0 0 0 -1.8931 5.7555 -1.5566 H 0 0 0 0 0 0 -1.6303 3.1004 -2.3602 H 0 0 0 0 0 0 -0.9362 5.1111 0.6435 H 0 0 0 0 0 0 0.8246 4.5001 2.2620 H 0 0 0 0 0 0 2.1380 2.3982 1.9542 H 0 0 0 0 0 0 -0.0528 1.5480 -1.6434 H 0 0 0 0 0 0 2.2236 -2.6389 -0.2781 H 0 0 0 0 0 0 -0.2856 -1.7422 -1.8239 H 0 0 0 0 0 0 -2.7508 -2.1439 -1.5785 H 0 0 0 0 0 0 -2.6227 -0.4558 2.3866 H 0 0 0 0 0 0 -0.1597 -0.0633 2.1362 H 0 0 0 0 0 0 -4.2236 -4.0085 0.6417 H 0 0 0 0 0 0 -4.1745 -3.2998 2.2865 H 0 0 0 0 0 0 -5.7324 -3.5451 1.4632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814590 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 3.61858 > 0.000102833 > 1 $$$$ ZINC03814582 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.8496 5.7173 -0.8210 C 0 0 0 0 0 0 -0.9460 5.3228 0.2009 O 0 0 0 0 0 0 -0.2986 4.1147 0.0665 C 0 0 0 0 0 0 0.6216 3.7699 1.0770 C 0 0 0 0 0 0 1.3262 2.5515 1.0256 C 0 0 0 0 0 0 1.1109 1.6571 -0.0390 C 0 0 0 0 0 0 0.2041 1.9969 -1.0629 C 0 0 0 0 0 0 -0.4999 3.2164 -1.0118 C 0 0 0 0 0 0 1.8145 0.3802 -0.0656 C 0 0 0 0 0 0 3.1379 0.2902 -0.1179 N 0 0 0 0 0 0 3.4521 -1.0719 -0.1545 C 0 0 0 0 0 0 2.2773 -1.7900 -0.1094 C 0 0 0 0 0 0 1.2570 -0.8462 -0.0324 N 0 0 0 0 0 0 -0.1371 -1.0030 0.0637 C 0 0 0 0 0 0 -0.8280 -1.6591 -0.9754 C 0 0 0 0 0 0 -2.2247 -1.8411 -0.8928 C 0 0 0 0 0 0 -2.9242 -1.3628 0.2340 C 0 0 0 0 0 0 -2.2364 -0.7291 1.2886 C 0 0 0 0 0 0 -0.8394 -0.5518 1.2024 C 0 0 0 0 0 0 -4.6960 -1.6076 0.3486 S 0 0 0 0 0 0 -5.2165 -1.7629 -1.0157 O 0 0 0 0 0 0 -5.2360 -0.5743 1.2410 O 0 0 0 0 0 0 -4.8811 -3.2107 1.1913 C 0 0 0 0 0 0 4.8733 -1.5807 -0.2278 C 0 0 0 0 0 0 5.4908 -1.1497 -1.3287 F 0 0 0 0 0 0 5.5896 -1.1825 0.8246 F 0 0 0 0 0 0 4.9081 -2.9152 -0.2498 F 0 0 0 0 0 0 -2.2644 6.6950 -0.5763 H 0 0 0 0 0 0 -1.3474 5.8047 -1.7855 H 0 0 0 0 0 0 -2.6828 5.0186 -0.9081 H 0 0 0 0 0 0 0.7913 4.4517 1.8975 H 0 0 0 0 0 0 2.0356 2.2973 1.8001 H 0 0 0 0 0 0 0.0593 1.3238 -1.8948 H 0 0 0 0 0 0 -1.1841 3.4430 -1.8149 H 0 0 0 0 0 0 2.1238 -2.8600 -0.1114 H 0 0 0 0 0 0 -0.2787 -2.0119 -1.8356 H 0 0 0 0 0 0 -2.7636 -2.3317 -1.6911 H 0 0 0 0 0 0 -2.7838 -0.3718 2.1495 H 0 0 0 0 0 0 -0.3010 -0.0624 2.0005 H 0 0 0 0 0 0 -4.4121 -3.9881 0.5925 H 0 0 0 0 0 0 -4.4257 -3.1528 2.1773 H 0 0 0 0 0 0 -5.9454 -3.4162 1.2908 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814582 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 9.17191 > 0.000145843 > 1 $$$$ ZINC03814614 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.5050 -4.6757 -1.8167 C 0 0 0 0 0 0 1.0547 -3.3287 -1.8486 O 0 0 0 0 0 0 0.1271 -2.9321 -0.9107 C 0 0 0 0 0 0 -0.3268 -1.6015 -0.9916 C 0 0 0 0 0 0 -1.2594 -1.0973 -0.0624 C 0 0 0 0 0 0 -1.7680 -1.9376 0.9451 C 0 0 0 0 0 0 -1.3288 -3.2704 1.0336 C 0 0 0 0 0 0 -0.3824 -3.7667 0.1156 C 0 0 0 0 0 0 -1.9383 -4.2970 2.2782 Cl 0 0 0 0 0 0 -1.6955 0.2910 -0.1291 C 0 0 0 0 0 0 -2.9751 0.6318 -0.2190 N 0 0 0 0 0 0 -3.0215 2.0278 -0.2869 C 0 0 0 0 0 0 -1.7323 2.5082 -0.2194 C 0 0 0 0 0 0 -0.9141 1.3887 -0.0983 N 0 0 0 0 0 0 0.4815 1.2829 0.0391 C 0 0 0 0 0 0 1.0490 0.7727 1.2266 C 0 0 0 0 0 0 2.4503 0.6734 1.3529 C 0 0 0 0 0 0 3.2770 1.0921 0.2914 C 0 0 0 0 0 0 2.7168 1.6217 -0.8890 C 0 0 0 0 0 0 1.3145 1.7189 -1.0114 C 0 0 0 0 0 0 5.0558 0.9674 0.4674 S 0 0 0 0 0 0 5.4219 -0.4357 0.6908 O 0 0 0 0 0 0 5.6803 1.7701 -0.5908 O 0 0 0 0 0 0 5.3469 1.7916 1.9232 N 0 0 0 0 0 0 -4.3168 2.7969 -0.4085 C 0 0 0 0 0 0 -4.9784 2.4673 -1.5186 F 0 0 0 0 0 0 -4.0954 4.1127 -0.4536 F 0 0 0 0 0 0 -5.1212 2.5652 0.6299 F 0 0 0 0 0 0 2.0161 -4.9033 -0.8803 H 0 0 0 0 0 0 0.6803 -5.3757 -1.9584 H 0 0 0 0 0 0 2.2160 -4.8368 -2.6270 H 0 0 0 0 0 0 0.0384 -0.9637 -1.7829 H 0 0 0 0 0 0 -2.4953 -1.5537 1.6464 H 0 0 0 0 0 0 -0.0677 -4.7935 0.2200 H 0 0 0 0 0 0 -1.3758 3.5288 -0.2333 H 0 0 0 0 0 0 0.4035 0.4540 2.0314 H 0 0 0 0 0 0 2.8987 0.2757 2.2522 H 0 0 0 0 0 0 3.3619 1.9448 -1.6937 H 0 0 0 0 0 0 0.8686 2.1173 -1.9106 H 0 0 0 0 0 0 6.2541 1.4934 2.2775 H 0 0 0 0 0 0 5.3537 2.7923 1.7379 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814614 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 2.22779 > 8.06206e-05 > 1 $$$$ ZINC03814774 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.1670 -2.6835 1.7786 C 0 0 0 0 0 0 4.7273 -1.7564 0.7432 N 0 0 0 0 0 0 4.4967 -2.0700 -0.5491 C 0 0 0 0 0 0 4.4730 -3.2426 -0.9230 O 0 0 0 0 0 0 4.2083 -0.9568 -1.5666 C 0 0 0 0 0 0 2.9335 -0.2638 -1.2029 C 0 0 0 0 0 0 2.7288 1.0479 -1.1014 N 0 0 0 0 0 0 1.3818 1.2001 -0.7903 C 0 0 0 0 0 0 0.8396 -0.0650 -0.7021 C 0 0 0 0 0 0 1.8065 -0.9920 -0.9884 O 0 0 0 0 0 0 -0.4852 -0.5767 -0.3659 C 0 0 0 0 0 0 -1.2861 0.0589 0.6105 C 0 0 0 0 0 0 -2.5601 -0.4488 0.9353 C 0 0 0 0 0 0 -3.0380 -1.5994 0.2806 C 0 0 0 0 0 0 -2.2439 -2.2576 -0.6766 C 0 0 0 0 0 0 -0.9706 -1.7448 -0.9960 C 0 0 0 0 0 0 -4.6345 -2.2758 0.7256 S 0 0 0 0 0 0 -5.4464 -1.1979 1.3067 O 0 0 0 0 0 0 -5.1393 -3.0551 -0.4130 O 0 0 0 0 0 0 -4.2602 -3.4522 2.0632 C 0 0 0 0 0 0 0.7986 2.5371 -0.6331 C 0 0 0 0 0 0 -0.5282 2.8018 -1.0393 C 0 0 0 0 0 0 -1.0812 4.0881 -0.8793 C 0 0 0 0 0 0 -0.3096 5.1219 -0.3172 C 0 0 0 0 0 0 1.0157 4.8702 0.0823 C 0 0 0 0 0 0 1.5676 3.5833 -0.0770 C 0 0 0 0 0 0 -0.8409 6.3566 -0.1626 F 0 0 0 0 0 0 5.1978 -0.4410 0.9793 O 0 0 0 0 0 0 4.5868 -3.6070 1.7367 H 0 0 0 0 0 0 6.2171 -2.9421 1.6362 H 0 0 0 0 0 0 5.0433 -2.2604 2.7754 H 0 0 0 0 0 0 4.1068 -1.3827 -2.5641 H 0 0 0 0 0 0 5.0280 -0.2395 -1.5970 H 0 0 0 0 0 0 -0.9242 0.9410 1.1195 H 0 0 0 0 0 0 -3.1756 0.0390 1.6779 H 0 0 0 0 0 0 -2.6186 -3.1467 -1.1637 H 0 0 0 0 0 0 -0.3637 -2.2496 -1.7348 H 0 0 0 0 0 0 -3.8028 -2.9135 2.8897 H 0 0 0 0 0 0 -5.1950 -3.9060 2.3853 H 0 0 0 0 0 0 -3.5865 -4.2165 1.6827 H 0 0 0 0 0 0 -1.1265 2.0196 -1.4835 H 0 0 0 0 0 0 -2.0960 4.2873 -1.1906 H 0 0 0 0 0 0 1.6072 5.6670 0.5080 H 0 0 0 0 0 0 2.5877 3.3958 0.2264 H 0 0 0 0 0 0 5.1279 -0.3332 1.9159 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 28 45 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814774 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -4.39646 > 6.05144e-05 > 1 $$$$ ZINC03814611 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.5724 3.6091 1.6634 C 0 0 0 0 0 0 2.5466 4.0294 0.7758 O 0 0 0 0 0 0 1.9057 3.0716 0.0177 C 0 0 0 0 0 0 2.1026 1.6779 0.1847 C 0 0 0 0 0 0 1.4073 0.7523 -0.6175 C 0 0 0 0 0 0 0.5200 1.2091 -1.6120 C 0 0 0 0 0 0 0.3141 2.5904 -1.7842 C 0 0 0 0 0 0 0.9982 3.5154 -0.9717 C 0 0 0 0 0 0 0.7146 5.2027 -1.2047 Cl 0 0 0 0 0 0 1.6145 -0.6747 -0.4043 C 0 0 0 0 0 0 2.8128 -1.2390 -0.4900 N 0 0 0 0 0 0 2.6378 -2.6059 -0.2526 C 0 0 0 0 0 0 1.3019 -2.8354 -0.0080 C 0 0 0 0 0 0 0.6798 -1.5926 -0.0883 N 0 0 0 0 0 0 -0.6650 -1.2274 0.1028 C 0 0 0 0 0 0 -1.6512 -1.7633 -0.7500 C 0 0 0 0 0 0 -3.0069 -1.4191 -0.5665 C 0 0 0 0 0 0 -3.3685 -0.5420 0.4754 C 0 0 0 0 0 0 -2.3900 -0.0161 1.3433 C 0 0 0 0 0 0 -1.0355 -0.3644 1.1570 C 0 0 0 0 0 0 -5.0948 -0.1184 0.6996 S 0 0 0 0 0 0 -5.6018 0.5004 -0.5302 O 0 0 0 0 0 0 -5.2445 0.5269 2.0092 O 0 0 0 0 0 0 -5.8390 -1.6389 0.8308 N 0 0 0 0 0 0 3.7830 -3.5917 -0.2754 C 0 0 0 0 0 0 4.7057 -3.2883 0.6388 F 0 0 0 0 0 0 3.3595 -4.8309 -0.0166 F 0 0 0 0 0 0 4.3819 -3.6172 -1.4668 F 0 0 0 0 0 0 4.3611 3.0692 1.1370 H 0 0 0 0 0 0 4.0266 4.4845 2.1275 H 0 0 0 0 0 0 3.1757 2.9819 2.4626 H 0 0 0 0 0 0 2.7842 1.2834 0.9231 H 0 0 0 0 0 0 0.0108 0.5012 -2.2494 H 0 0 0 0 0 0 -0.3634 2.9480 -2.5456 H 0 0 0 0 0 0 0.7933 -3.7611 0.2231 H 0 0 0 0 0 0 -1.3580 -2.4324 -1.5452 H 0 0 0 0 0 0 -3.7729 -1.8161 -1.2174 H 0 0 0 0 0 0 -2.6803 0.6510 2.1425 H 0 0 0 0 0 0 -0.2756 0.0297 1.8153 H 0 0 0 0 0 0 -6.8297 -1.5225 0.6244 H 0 0 0 0 0 0 -5.7173 -1.9821 1.7813 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814611 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 12.0425 > 9.38413e-05 > 1 $$$$ ZINC03814609 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.0748 6.2967 0.3416 C 0 0 0 0 0 0 -0.3534 5.2461 -0.5120 O 0 0 0 0 0 0 0.2438 4.0104 -0.3796 C 0 0 0 0 0 0 1.2140 3.7017 0.6078 C 0 0 0 0 0 0 1.7688 2.4087 0.6820 C 0 0 0 0 0 0 1.3634 1.4092 -0.2224 C 0 0 0 0 0 0 0.4126 1.7131 -1.2153 C 0 0 0 0 0 0 -0.1458 3.0017 -1.2886 C 0 0 0 0 0 0 -1.0718 3.2651 -2.2410 F 0 0 0 0 0 0 1.9321 0.0709 -0.1249 C 0 0 0 0 0 0 3.2403 -0.1484 -0.1747 N 0 0 0 0 0 0 3.4267 -1.5309 -0.0811 C 0 0 0 0 0 0 2.1910 -2.1268 0.0409 C 0 0 0 0 0 0 1.2632 -1.0889 0.0325 N 0 0 0 0 0 0 -0.1377 -1.1148 0.1592 C 0 0 0 0 0 0 -0.9050 -1.7943 -0.8086 C 0 0 0 0 0 0 -2.3094 -1.8493 -0.6857 C 0 0 0 0 0 0 -2.9382 -1.2264 0.4108 C 0 0 0 0 0 0 -2.1762 -0.5572 1.3899 C 0 0 0 0 0 0 -0.7719 -0.5058 1.2638 C 0 0 0 0 0 0 -4.7212 -1.3202 0.5636 S 0 0 0 0 0 0 -5.3406 -0.7566 -0.6408 O 0 0 0 0 0 0 -5.0926 -0.8672 1.9094 O 0 0 0 0 0 0 -5.0101 -2.9929 0.5297 N 0 0 0 0 0 0 4.7936 -2.1747 -0.1118 C 0 0 0 0 0 0 5.5577 -1.7449 0.8935 F 0 0 0 0 0 0 4.7054 -3.5024 -0.0043 F 0 0 0 0 0 0 5.4329 -1.9100 -1.2520 F 0 0 0 0 0 0 -0.1327 6.0700 1.3882 H 0 0 0 0 0 0 1.1391 6.5024 0.2191 H 0 0 0 0 0 0 -0.4673 7.2079 0.0890 H 0 0 0 0 0 0 1.5520 4.4388 1.3194 H 0 0 0 0 0 0 2.5143 2.1763 1.4299 H 0 0 0 0 0 0 0.1170 0.9634 -1.9328 H 0 0 0 0 0 0 1.9385 -3.1729 0.1452 H 0 0 0 0 0 0 -0.4088 -2.2667 -1.6433 H 0 0 0 0 0 0 -2.9110 -2.3616 -1.4229 H 0 0 0 0 0 0 -2.6693 -0.0884 2.2296 H 0 0 0 0 0 0 -0.1753 -0.0008 2.0087 H 0 0 0 0 0 0 -4.8361 -3.3744 1.4571 H 0 0 0 0 0 0 -5.9834 -3.1380 0.2666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814609 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 10.0603 > 9.56609e-05 > 1 $$$$ ZINC03814687 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.4172 5.8840 -1.3594 C 0 0 0 0 0 0 0.5713 5.2113 -0.5304 N 0 0 0 0 0 0 0.8308 3.8912 -0.4642 C 0 0 0 0 0 0 0.1250 2.9639 -1.2606 C 0 0 0 0 0 0 0.4114 1.5883 -1.1713 C 0 0 0 0 0 0 1.3985 1.1142 -0.2804 C 0 0 0 0 0 0 2.1099 2.0449 0.5042 C 0 0 0 0 0 0 1.8306 3.4218 0.4193 C 0 0 0 0 0 0 2.7228 4.5239 1.4103 Cl 0 0 0 0 0 0 1.7063 -0.3095 -0.1764 C 0 0 0 0 0 0 2.9237 -0.9274 -0.2195 C 0 0 0 0 0 0 2.6233 -2.3155 -0.1077 C 0 0 0 0 0 0 1.3161 -2.5216 0.0115 N 0 0 0 0 0 0 0.7450 -1.2972 -0.0035 N 0 0 0 0 0 0 -0.6595 -1.1904 0.1444 C 0 0 0 0 0 0 -1.5089 -2.0476 -0.5910 C 0 0 0 0 0 0 -2.9083 -1.9492 -0.4529 C 0 0 0 0 0 0 -3.4556 -0.9944 0.4250 C 0 0 0 0 0 0 -2.6184 -0.1472 1.1765 C 0 0 0 0 0 0 -1.2192 -0.2477 1.0370 C 0 0 0 0 0 0 -5.2338 -0.8873 0.6076 S 0 0 0 0 0 0 -5.8323 -0.4996 -0.6754 O 0 0 0 0 0 0 -5.5351 -0.1558 1.8448 O 0 0 0 0 0 0 -5.6859 -2.5004 0.8919 N 0 0 0 0 0 0 3.5883 -3.4844 -0.1151 C 0 0 0 0 0 0 3.3190 -4.3005 -1.1348 F 0 0 0 0 0 0 4.8387 -3.0378 -0.2465 F 0 0 0 0 0 0 3.4986 -4.1668 1.0270 F 0 0 0 0 0 0 -0.2178 5.7120 -2.4180 H 0 0 0 0 0 0 -1.4226 5.5269 -1.1319 H 0 0 0 0 0 0 -0.3925 6.9598 -1.1813 H 0 0 0 0 0 0 1.1328 5.7960 0.0787 H 0 0 0 0 0 0 -0.6398 3.2944 -1.9472 H 0 0 0 0 0 0 -0.1349 0.8930 -1.7926 H 0 0 0 0 0 0 2.8744 1.7020 1.1854 H 0 0 0 0 0 0 3.8928 -0.4663 -0.3359 H 0 0 0 0 0 0 -1.0824 -2.7806 -1.2613 H 0 0 0 0 0 0 -3.5670 -2.5970 -1.0131 H 0 0 0 0 0 0 -3.0536 0.5725 1.8550 H 0 0 0 0 0 0 -0.5782 0.3975 1.6199 H 0 0 0 0 0 0 -6.6928 -2.5727 0.7633 H 0 0 0 0 0 0 -5.4290 -2.7465 1.8451 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814687 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 12.1469 > 0.000130066 > 1 $$$$ ZINC03814708 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.8068 -5.0084 1.4770 C 0 0 0 0 0 0 1.2596 -3.9325 0.5586 C 0 0 0 0 0 0 1.8061 -2.6327 0.5975 C 0 0 0 0 0 0 1.3082 -1.6149 -0.2403 C 0 0 0 0 0 0 0.2646 -1.9237 -1.1373 C 0 0 0 0 0 0 -0.2866 -3.2183 -1.1813 C 0 0 0 0 0 0 0.2047 -4.2379 -0.3296 C 0 0 0 0 0 0 -0.2846 -5.5267 -0.3123 O 0 0 0 0 0 0 -1.3590 -5.8515 -1.1823 C 0 0 0 0 0 0 1.8847 -0.2745 -0.1818 C 0 0 0 0 0 0 3.1977 0.0969 -0.2404 C 0 0 0 0 0 0 3.1690 1.5196 -0.1746 C 0 0 0 0 0 0 1.9258 1.9767 -0.0672 N 0 0 0 0 0 0 1.1305 0.8839 -0.0449 N 0 0 0 0 0 0 -0.2688 1.0518 0.1006 C 0 0 0 0 0 0 -0.9372 2.0469 -0.6479 C 0 0 0 0 0 0 -2.3294 2.2217 -0.5126 C 0 0 0 0 0 0 -3.0508 1.4016 0.3756 C 0 0 0 0 0 0 -2.3928 0.4189 1.1401 C 0 0 0 0 0 0 -1.0004 0.2463 1.0033 C 0 0 0 0 0 0 -4.8164 1.6408 0.5543 S 0 0 0 0 0 0 -5.4783 1.3572 -0.7249 O 0 0 0 0 0 0 -5.2537 0.9989 1.8006 O 0 0 0 0 0 0 -4.9502 3.3147 0.8147 N 0 0 0 0 0 0 4.3401 2.4806 -0.2160 C 0 0 0 0 0 0 4.3856 3.2046 0.9031 F 0 0 0 0 0 0 5.4818 1.7992 -0.3277 F 0 0 0 0 0 0 4.2303 3.3001 -1.2625 F 0 0 0 0 0 0 1.0166 -5.3842 2.1275 H 0 0 0 0 0 0 2.1899 -5.8435 0.8899 H 0 0 0 0 0 0 2.6155 -4.6331 2.1041 H 0 0 0 0 0 0 2.6110 -2.4066 1.2818 H 0 0 0 0 0 0 -0.1210 -1.1602 -1.7974 H 0 0 0 0 0 0 -1.0871 -3.4023 -1.8810 H 0 0 0 0 0 0 -1.0770 -5.7253 -2.2284 H 0 0 0 0 0 0 -1.6335 -6.8966 -1.0395 H 0 0 0 0 0 0 -2.2418 -5.2472 -0.9690 H 0 0 0 0 0 0 4.0586 -0.5467 -0.3381 H 0 0 0 0 0 0 -0.3774 2.6749 -1.3267 H 0 0 0 0 0 0 -2.8507 2.9768 -1.0831 H 0 0 0 0 0 0 -2.9582 -0.1955 1.8259 H 0 0 0 0 0 0 -0.4962 -0.5044 1.5945 H 0 0 0 0 0 0 -5.9249 3.5767 0.6858 H 0 0 0 0 0 0 -4.6470 3.5207 1.7638 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814708 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 10.269 > 0.000155595 > 1 $$$$ ZINC03814591 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -5.9989 0.8380 -1.4697 C 0 0 0 0 0 0 -5.2363 -0.4077 -0.3831 S 0 0 0 0 0 0 -5.2584 -1.6908 -1.0965 O 0 0 0 0 0 0 -5.8560 -0.2786 0.9417 O 0 0 0 0 0 0 -3.5258 0.1075 -0.2386 C 0 0 0 0 0 0 -3.1463 0.9889 0.7943 C 0 0 0 0 0 0 -1.8011 1.4013 0.9000 C 0 0 0 0 0 0 -0.8437 0.9335 -0.0230 C 0 0 0 0 0 0 -1.2351 0.0733 -1.0717 C 0 0 0 0 0 0 -2.5786 -0.3431 -1.1805 C 0 0 0 0 0 0 0.4890 1.3660 0.0898 N 0 0 0 0 0 0 1.0442 2.6379 -0.0190 C 0 0 0 0 0 0 2.4016 2.4728 0.1482 C 0 0 0 0 0 0 2.6559 1.1152 0.3673 N 0 0 0 0 0 0 1.4837 0.4939 0.3442 C 0 0 0 0 0 0 1.3557 -0.9408 0.5636 C 0 0 0 0 0 0 0.5902 -1.4354 1.6386 C 0 0 0 0 0 0 0.4648 -2.8241 1.8318 C 0 0 0 0 0 0 1.1093 -3.7170 0.9524 C 0 0 0 0 0 0 1.8894 -3.2333 -0.1249 C 0 0 0 0 0 0 2.0062 -1.8362 -0.3073 C 0 0 0 0 0 0 2.5645 -4.1699 -1.0458 N 0 3 0 0 0 0 2.4981 -5.3702 -0.8007 O 0 0 0 0 0 0 3.1446 -3.7055 -2.0218 O 0 5 0 0 0 0 3.4964 3.5141 0.1144 C 0 0 0 0 0 0 4.3805 3.2617 -0.8517 F 0 0 0 0 0 0 2.9979 4.7319 -0.1111 F 0 0 0 0 0 0 4.1584 3.5641 1.2711 F 0 0 0 0 0 0 -5.5003 0.8260 -2.4363 H 0 0 0 0 0 0 -7.0479 0.5757 -1.5958 H 0 0 0 0 0 0 -5.9201 1.8180 -1.0047 H 0 0 0 0 0 0 -3.8845 1.3321 1.5056 H 0 0 0 0 0 0 -1.4925 2.0698 1.6900 H 0 0 0 0 0 0 -0.4984 -0.2666 -1.7845 H 0 0 0 0 0 0 -2.8847 -1.0129 -1.9718 H 0 0 0 0 0 0 0.4795 3.5389 -0.2142 H 0 0 0 0 0 0 0.1165 -0.7471 2.3238 H 0 0 0 0 0 0 -0.1160 -3.2064 2.6594 H 0 0 0 0 0 0 1.0104 -4.7818 1.1109 H 0 0 0 0 0 0 2.6038 -1.4386 -1.1160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 M CHG 2 22 1 24 -1 M END > cox2_clustered_3D_MM.sdf > ZINC03814591 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 11.4773 > 7.61829e-05 > 1 $$$$ ZINC03814583 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.3005 6.2748 0.6124 C 0 0 0 0 0 0 -0.7528 5.1336 -0.1802 N 0 0 0 0 0 0 -1.9453 5.3955 -0.9827 C 0 0 0 0 0 0 -0.1067 3.9387 -0.1838 C 0 0 0 0 0 0 0.8355 3.6185 0.8236 C 0 0 0 0 0 0 1.4965 2.3746 0.8265 C 0 0 0 0 0 0 1.2249 1.4261 -0.1756 C 0 0 0 0 0 0 0.3050 1.7377 -1.1953 C 0 0 0 0 0 0 -0.3573 2.9808 -1.1962 C 0 0 0 0 0 0 1.8839 0.1255 -0.1401 C 0 0 0 0 0 0 3.2037 -0.0117 -0.1838 N 0 0 0 0 0 0 3.4717 -1.3837 -0.1546 C 0 0 0 0 0 0 2.2734 -2.0587 -0.0779 C 0 0 0 0 0 0 1.2854 -1.0785 -0.0483 N 0 0 0 0 0 0 -0.1132 -1.1846 0.0539 C 0 0 0 0 0 0 -0.8259 -1.8691 -0.9516 C 0 0 0 0 0 0 -2.2276 -2.0022 -0.8606 C 0 0 0 0 0 0 -2.9103 -1.4468 0.2409 C 0 0 0 0 0 0 -2.2014 -0.7832 1.2627 C 0 0 0 0 0 0 -0.7996 -0.6549 1.1684 C 0 0 0 0 0 0 -4.6885 -1.6321 0.3683 S 0 0 0 0 0 0 -5.2169 -1.8345 -0.9867 O 0 0 0 0 0 0 -5.1953 -0.5435 1.2132 O 0 0 0 0 0 0 -4.9194 -3.1885 1.2840 C 0 0 0 0 0 0 4.8750 -1.9429 -0.1994 C 0 0 0 0 0 0 5.5082 -1.5862 -1.3178 F 0 0 0 0 0 0 5.6030 -1.5190 0.8348 F 0 0 0 0 0 0 4.8650 -3.2773 -0.1572 F 0 0 0 0 0 0 0.7839 6.3807 0.5562 H 0 0 0 0 0 0 -0.7297 7.2137 0.2603 H 0 0 0 0 0 0 -0.5807 6.1483 1.6589 H 0 0 0 0 0 0 -2.6322 4.5489 -0.9471 H 0 0 0 0 0 0 -2.4958 6.2662 -0.6240 H 0 0 0 0 0 0 -1.6726 5.5754 -2.0234 H 0 0 0 0 0 0 1.0620 4.3154 1.6156 H 0 0 0 0 0 0 2.2149 2.1409 1.5990 H 0 0 0 0 0 0 0.1170 1.0263 -1.9853 H 0 0 0 0 0 0 -1.0478 3.1904 -1.9985 H 0 0 0 0 0 0 2.0838 -3.1218 -0.0285 H 0 0 0 0 0 0 -0.2893 -2.2815 -1.7930 H 0 0 0 0 0 0 -2.7829 -2.5145 -1.6336 H 0 0 0 0 0 0 -2.7362 -0.3662 2.1045 H 0 0 0 0 0 0 -0.2451 -0.1436 1.9413 H 0 0 0 0 0 0 -4.4755 -4.0063 0.7209 H 0 0 0 0 0 0 -4.4600 -3.0991 2.2658 H 0 0 0 0 0 0 -5.9892 -3.3571 1.3939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814583 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 7.3279 > 0.000137315 > 1 $$$$ ZINC03814707 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.5799 6.5125 0.4413 C 0 0 0 0 0 0 -1.0198 5.2966 -0.2397 N 0 0 0 0 0 0 -2.2860 5.4356 -0.9557 C 0 0 0 0 0 0 -0.3119 4.1378 -0.2105 C 0 0 0 0 0 0 0.7307 3.9449 0.7265 C 0 0 0 0 0 0 1.4606 2.7409 0.7594 C 0 0 0 0 0 0 1.1649 1.6959 -0.1377 C 0 0 0 0 0 0 0.1367 1.8867 -1.0835 C 0 0 0 0 0 0 -0.5952 3.0892 -1.1171 C 0 0 0 0 0 0 1.9293 0.4529 -0.0904 C 0 0 0 0 0 0 3.2843 0.2813 -0.0989 C 0 0 0 0 0 0 3.4646 -1.1315 -0.0776 C 0 0 0 0 0 0 2.2997 -1.7694 -0.0430 N 0 0 0 0 0 0 1.3496 -0.8079 -0.0233 N 0 0 0 0 0 0 -0.0142 -1.1869 0.0533 C 0 0 0 0 0 0 -0.4890 -2.2614 -0.7331 C 0 0 0 0 0 0 -1.8423 -2.6510 -0.6637 C 0 0 0 0 0 0 -2.7181 -1.9682 0.2020 C 0 0 0 0 0 0 -2.2554 -0.9016 0.9954 C 0 0 0 0 0 0 -0.9015 -0.5156 0.9260 C 0 0 0 0 0 0 -4.4454 -2.4328 0.2881 S 0 0 0 0 0 0 -4.7345 -3.3790 -0.7970 O 0 0 0 0 0 0 -4.8069 -2.7276 1.6800 O 0 0 0 0 0 0 -5.2417 -0.9904 -0.1261 N 0 0 0 0 0 0 4.7661 -1.9079 -0.0935 C 0 0 0 0 0 0 4.8230 -2.6945 -1.1690 F 0 0 0 0 0 0 5.7972 -1.0619 -0.1309 F 0 0 0 0 0 0 4.8725 -2.6585 1.0036 F 0 0 0 0 0 0 0.4881 6.6769 0.2914 H 0 0 0 0 0 0 -1.0926 7.3999 0.0679 H 0 0 0 0 0 0 -0.7707 6.4403 1.5128 H 0 0 0 0 0 0 -2.9227 4.5652 -0.7915 H 0 0 0 0 0 0 -2.8504 6.3082 -0.6243 H 0 0 0 0 0 0 -2.1094 5.5368 -2.0273 H 0 0 0 0 0 0 0.9819 4.7112 1.4435 H 0 0 0 0 0 0 2.2485 2.6164 1.4877 H 0 0 0 0 0 0 -0.0951 1.1045 -1.7915 H 0 0 0 0 0 0 -1.3694 3.1925 -1.8615 H 0 0 0 0 0 0 4.0438 1.0472 -0.1370 H 0 0 0 0 0 0 0.1903 -2.7878 -1.3888 H 0 0 0 0 0 0 -2.2087 -3.4712 -1.2641 H 0 0 0 0 0 0 -2.9441 -0.3944 1.6558 H 0 0 0 0 0 0 -0.5471 0.2934 1.5479 H 0 0 0 0 0 0 -5.1727 -0.8623 -1.1328 H 0 0 0 0 0 0 -6.2152 -1.0788 0.1570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814707 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 10.7164 > 9.15261e-05 > 1 $$$$ ZINC03814703 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.7545 6.3734 -0.4709 C 0 0 0 0 0 0 -2.9453 5.1137 -0.7839 C 0 0 0 0 0 0 -1.8590 5.0428 0.1281 O 0 0 0 0 0 0 -0.9914 3.9774 0.0317 C 0 0 0 0 0 0 0.0740 3.9390 0.9518 C 0 0 0 0 0 0 1.0088 2.8862 0.9299 C 0 0 0 0 0 0 0.8916 1.8435 -0.0113 C 0 0 0 0 0 0 -0.1675 1.8853 -0.9430 C 0 0 0 0 0 0 -1.1041 2.9373 -0.9232 C 0 0 0 0 0 0 1.8675 0.7576 -0.0235 C 0 0 0 0 0 0 3.2309 0.8337 -0.0489 C 0 0 0 0 0 0 3.6628 -0.5230 -0.0910 C 0 0 0 0 0 0 2.6323 -1.3614 -0.0769 N 0 0 0 0 0 0 1.5251 -0.5889 -0.0079 N 0 0 0 0 0 0 0.2532 -1.2109 0.0621 C 0 0 0 0 0 0 -0.0311 -2.3215 -0.7652 C 0 0 0 0 0 0 -1.2903 -2.9526 -0.7021 C 0 0 0 0 0 0 -2.2624 -2.4747 0.1977 C 0 0 0 0 0 0 -1.9884 -1.3745 1.0317 C 0 0 0 0 0 0 -0.7278 -0.7470 0.9686 C 0 0 0 0 0 0 -3.8753 -3.2483 0.2793 S 0 0 0 0 0 0 -3.9856 -4.2275 -0.8096 O 0 0 0 0 0 0 -4.1790 -3.6087 1.6695 O 0 0 0 0 0 0 -4.9209 -1.9742 -0.1321 N 0 0 0 0 0 0 5.0825 -1.0505 -0.1499 C 0 0 0 0 0 0 5.2641 -1.7676 -1.2596 F 0 0 0 0 0 0 5.9439 -0.0316 -0.1568 F 0 0 0 0 0 0 5.3380 -1.8155 0.9120 F 0 0 0 0 0 0 -4.1397 6.3458 0.5486 H 0 0 0 0 0 0 -3.1386 7.2672 -0.5719 H 0 0 0 0 0 0 -4.6029 6.4718 -1.1480 H 0 0 0 0 0 0 -2.5786 5.1592 -1.8106 H 0 0 0 0 0 0 -3.5836 4.2342 -0.6857 H 0 0 0 0 0 0 0.1728 4.7286 1.6825 H 0 0 0 0 0 0 1.8175 2.8763 1.6463 H 0 0 0 0 0 0 -0.2643 1.1017 -1.6805 H 0 0 0 0 0 0 -1.8986 2.9233 -1.6532 H 0 0 0 0 0 0 3.8396 1.7251 -0.0582 H 0 0 0 0 0 0 0.7227 -2.6898 -1.4468 H 0 0 0 0 0 0 -1.5106 -3.8016 -1.3331 H 0 0 0 0 0 0 -2.7475 -1.0279 1.7183 H 0 0 0 0 0 0 -0.5160 0.0871 1.6217 H 0 0 0 0 0 0 -4.8788 -1.8362 -1.1389 H 0 0 0 0 0 0 -5.8614 -2.2382 0.1532 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814703 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 11.1671 > 7.395e-05 > 1 $$$$ ZINC03814571 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.6080 -3.9069 1.1285 C 0 0 0 0 0 0 3.4218 -3.2628 -0.2506 C 0 0 0 0 0 0 2.5404 -2.1098 -0.1841 N 0 0 0 0 0 0 2.8500 -0.7587 -0.1569 C 0 0 0 0 0 0 1.6419 -0.1131 -0.1022 C 0 0 0 0 0 0 0.6454 -1.1345 -0.0749 C 0 0 0 0 0 0 1.2088 -2.3325 -0.1202 N 0 0 0 0 0 0 -0.8207 -1.0360 -0.0182 C 0 0 0 0 0 0 -1.5038 0.0123 -0.6774 C 0 0 0 0 0 0 -2.9086 0.1062 -0.6090 C 0 0 0 0 0 0 -3.6361 -0.8513 0.1214 C 0 0 0 0 0 0 -2.9736 -1.9068 0.7753 C 0 0 0 0 0 0 -1.5684 -1.9955 0.7042 C 0 0 0 0 0 0 -5.4214 -0.7313 0.1842 S 0 0 0 0 0 0 -5.8048 0.5745 0.7345 O 0 0 0 0 0 0 -5.9610 -1.9820 0.7333 O 0 0 0 0 0 0 -5.8552 -0.7144 -1.4585 N 0 0 0 0 0 0 1.4110 1.3393 -0.0573 C 0 0 0 0 0 0 1.8460 2.1718 -1.1122 C 0 0 0 0 0 0 1.6154 3.5609 -1.0722 C 0 0 0 0 0 0 0.9438 4.1320 0.0236 C 0 0 0 0 0 0 0.5030 3.3127 1.0781 C 0 0 0 0 0 0 0.7363 1.9242 1.0367 C 0 0 0 0 0 0 0.7207 5.4659 0.0615 F 0 0 0 0 0 0 4.2668 -0.2549 -0.1849 C 0 0 0 0 0 0 4.8302 -0.4714 -1.3735 F 0 0 0 0 0 0 4.3503 1.0525 0.0559 F 0 0 0 0 0 0 5.0219 -0.8588 0.7330 F 0 0 0 0 0 0 2.6524 -4.2401 1.5355 H 0 0 0 0 0 0 4.2636 -4.7754 1.0674 H 0 0 0 0 0 0 4.0466 -3.2056 1.8385 H 0 0 0 0 0 0 2.9932 -3.9866 -0.9458 H 0 0 0 0 0 0 4.3836 -2.9671 -0.6691 H 0 0 0 0 0 0 -0.9533 0.7485 -1.2445 H 0 0 0 0 0 0 -3.4370 0.9051 -1.1092 H 0 0 0 0 0 0 -3.5435 -2.6401 1.3277 H 0 0 0 0 0 0 -1.0578 -2.8049 1.2072 H 0 0 0 0 0 0 -5.7534 -1.6566 -1.8286 H 0 0 0 0 0 0 -6.8230 -0.4073 -1.5240 H 0 0 0 0 0 0 2.3589 1.7468 -1.9629 H 0 0 0 0 0 0 1.9513 4.1928 -1.8809 H 0 0 0 0 0 0 -0.0150 3.7531 1.9173 H 0 0 0 0 0 0 0.3898 1.3054 1.8523 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814571 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -1.68076 > 0.000109852 > 1 $$$$ ZINC03814549 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.4237 2.5782 -0.1844 C 0 0 0 0 0 0 2.7110 1.2651 -0.0721 C 0 0 0 0 0 0 3.2191 -0.0060 0.0092 C 0 0 0 0 0 0 2.1045 -0.8904 0.0699 C 0 0 0 0 0 0 0.9568 -0.1531 0.0435 C 0 0 0 0 0 0 1.3217 1.1848 -0.0517 N 0 0 0 0 0 0 0.4389 2.2854 -0.1367 C 0 0 0 0 0 0 -0.3623 2.4593 -1.2845 C 0 0 0 0 0 0 -1.2471 3.5528 -1.3655 C 0 0 0 0 0 0 -1.3297 4.4724 -0.3025 C 0 0 0 0 0 0 -0.5301 4.2999 0.8437 C 0 0 0 0 0 0 0.3546 3.2065 0.9283 C 0 0 0 0 0 0 -2.1773 5.5236 -0.3819 F 0 0 0 0 0 0 -0.4368 -0.5873 0.0776 C 0 0 0 0 0 0 -0.8908 -1.5479 -0.8526 C 0 0 0 0 0 0 -2.2319 -1.9810 -0.8391 C 0 0 0 0 0 0 -3.1248 -1.4482 0.1095 C 0 0 0 0 0 0 -2.6828 -0.5058 1.0568 C 0 0 0 0 0 0 -1.3403 -0.0780 1.0382 C 0 0 0 0 0 0 -4.8160 -2.0322 0.1615 S 0 0 0 0 0 0 -5.1703 -2.5404 -1.1708 O 0 0 0 0 0 0 -5.6410 -1.0022 0.8075 O 0 0 0 0 0 0 -4.7561 -3.4614 1.2871 C 0 0 0 0 0 0 4.6779 -0.3965 0.0183 C 0 0 0 0 0 0 4.8602 -1.7908 0.1970 O 0 0 0 0 0 0 6.1030 -2.2783 0.2366 C 0 0 0 0 0 0 7.1378 -1.6219 0.1315 O 0 0 0 0 0 0 6.1331 -3.7855 0.4322 C 0 0 0 0 0 0 3.3561 3.1387 0.7480 H 0 0 0 0 0 0 4.4805 2.4372 -0.4106 H 0 0 0 0 0 0 2.9985 3.1903 -0.9804 H 0 0 0 0 0 0 2.1433 -1.9681 0.1346 H 0 0 0 0 0 0 -0.3008 1.7507 -2.0976 H 0 0 0 0 0 0 -1.8654 3.6888 -2.2404 H 0 0 0 0 0 0 -0.6004 5.0083 1.6557 H 0 0 0 0 0 0 0.9650 3.0703 1.8089 H 0 0 0 0 0 0 -0.2063 -1.9490 -1.5866 H 0 0 0 0 0 0 -2.5832 -2.7110 -1.5544 H 0 0 0 0 0 0 -3.3770 -0.1132 1.7861 H 0 0 0 0 0 0 -1.0021 0.6464 1.7650 H 0 0 0 0 0 0 -4.0804 -4.2073 0.8749 H 0 0 0 0 0 0 -4.4105 -3.1279 2.2628 H 0 0 0 0 0 0 -5.7606 -3.8712 1.3670 H 0 0 0 0 0 0 5.1308 -0.0840 -0.9238 H 0 0 0 0 0 0 5.1815 0.1463 0.8196 H 0 0 0 0 0 0 5.6380 -4.0542 1.3649 H 0 0 0 0 0 0 5.6222 -4.2823 -0.3920 H 0 0 0 0 0 0 7.1625 -4.1414 0.4691 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814549 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -23.6488 > 0.000124203 > 1 $$$$ ZINC03814686 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.3594 5.5962 -1.6819 C 0 0 0 0 0 0 -0.6567 5.1708 -0.4735 N 0 0 0 0 0 0 -0.6943 6.1555 0.6049 C 0 0 0 0 0 0 -0.0443 3.9601 -0.3600 C 0 0 0 0 0 0 -0.4468 2.8909 -1.1960 C 0 0 0 0 0 0 0.1576 1.6234 -1.1000 C 0 0 0 0 0 0 1.1787 1.3840 -0.1585 C 0 0 0 0 0 0 1.5969 2.4453 0.6667 C 0 0 0 0 0 0 0.9994 3.7164 0.5760 C 0 0 0 0 0 0 1.4640 4.6926 1.3942 F 0 0 0 0 0 0 1.8176 0.0757 -0.0441 C 0 0 0 0 0 0 3.1493 -0.2269 -0.0163 C 0 0 0 0 0 0 3.1905 -1.6484 0.0683 C 0 0 0 0 0 0 1.9683 -2.1684 0.1057 N 0 0 0 0 0 0 1.1178 -1.1193 0.0635 N 0 0 0 0 0 0 -0.2765 -1.3602 0.1260 C 0 0 0 0 0 0 -0.8475 -2.3813 -0.6666 C 0 0 0 0 0 0 -2.2342 -2.6287 -0.6138 C 0 0 0 0 0 0 -3.0473 -1.8552 0.2362 C 0 0 0 0 0 0 -2.4866 -0.8471 1.0440 C 0 0 0 0 0 0 -1.0994 -0.6018 0.9898 C 0 0 0 0 0 0 -4.8055 -2.1870 0.3099 S 0 0 0 0 0 0 -5.4050 -1.9284 -1.0048 O 0 0 0 0 0 0 -5.3471 -1.5776 1.5313 O 0 0 0 0 0 0 -4.8666 -3.8674 0.5546 N 0 0 0 0 0 0 4.4100 -2.5474 0.1130 C 0 0 0 0 0 0 4.4074 -3.3829 -0.9264 F 0 0 0 0 0 0 5.5193 -1.8079 0.0615 F 0 0 0 0 0 0 4.4231 -3.2550 1.2432 F 0 0 0 0 0 0 -2.3736 5.1949 -1.6970 H 0 0 0 0 0 0 -1.4263 6.6833 -1.7461 H 0 0 0 0 0 0 -0.8395 5.2559 -2.5786 H 0 0 0 0 0 0 -0.7949 5.6697 1.5765 H 0 0 0 0 0 0 0.2199 6.7507 0.6120 H 0 0 0 0 0 0 -1.5392 6.8375 0.5006 H 0 0 0 0 0 0 -1.2384 3.0220 -1.9177 H 0 0 0 0 0 0 -0.1723 0.8287 -1.7539 H 0 0 0 0 0 0 2.3867 2.2899 1.3861 H 0 0 0 0 0 0 3.9818 0.4582 -0.0702 H 0 0 0 0 0 0 -0.2173 -2.9737 -1.3150 H 0 0 0 0 0 0 -2.6819 -3.4044 -1.2182 H 0 0 0 0 0 0 -3.1223 -0.2700 1.7002 H 0 0 0 0 0 0 -0.6694 0.1664 1.6160 H 0 0 0 0 0 0 -5.8165 -4.1791 0.3643 H 0 0 0 0 0 0 -4.6127 -4.0644 1.5199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814686 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 20.4622 > 5.83466e-05 > 1 $$$$ ZINC03814710 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.6494 -5.7594 -1.3060 C 0 0 0 0 0 0 0.3836 -5.2814 -0.4577 O 0 0 0 0 0 0 0.6877 -3.9363 -0.4831 C 0 0 0 0 0 0 0.0459 -3.0040 -1.3346 C 0 0 0 0 0 0 0.4052 -1.6448 -1.3045 C 0 0 0 0 0 0 1.4024 -1.1867 -0.4208 C 0 0 0 0 0 0 2.0508 -2.1164 0.4166 C 0 0 0 0 0 0 1.7005 -3.4895 0.3965 C 0 0 0 0 0 0 2.2953 -4.4402 1.2004 O 0 0 0 0 0 0 3.3220 -4.0318 2.0915 C 0 0 0 0 0 0 1.7823 0.2225 -0.3742 C 0 0 0 0 0 0 3.0289 0.7761 -0.4466 C 0 0 0 0 0 0 2.7991 2.1807 -0.3865 C 0 0 0 0 0 0 1.5047 2.4568 -0.2688 N 0 0 0 0 0 0 0.8724 1.2628 -0.2356 N 0 0 0 0 0 0 -0.5355 1.2320 -0.0799 C 0 0 0 0 0 0 -1.3431 2.1184 -0.8283 C 0 0 0 0 0 0 -2.7454 2.0957 -0.6851 C 0 0 0 0 0 0 -3.3372 1.1860 0.2122 C 0 0 0 0 0 0 -2.5419 0.3109 0.9759 C 0 0 0 0 0 0 -1.1400 0.3362 0.8317 C 0 0 0 0 0 0 -5.1156 1.1500 0.4163 S 0 0 0 0 0 0 -5.6919 2.3253 -0.2490 O 0 0 0 0 0 0 -5.6096 -0.2048 0.1413 O 0 0 0 0 0 0 -5.3078 1.4111 2.0840 N 0 0 0 0 0 0 3.8214 3.2982 -0.4429 C 0 0 0 0 0 0 3.7733 4.0270 0.6728 F 0 0 0 0 0 0 5.0470 2.7845 -0.5622 F 0 0 0 0 0 0 3.5874 4.0878 -1.4918 F 0 0 0 0 0 0 -1.6043 -5.2830 -1.0799 H 0 0 0 0 0 0 -0.4057 -5.6040 -2.3577 H 0 0 0 0 0 0 -0.7723 -6.8314 -1.1520 H 0 0 0 0 0 0 -0.7274 -3.3066 -2.0233 H 0 0 0 0 0 0 -0.0931 -0.9486 -1.9640 H 0 0 0 0 0 0 2.8167 -1.7457 1.0796 H 0 0 0 0 0 0 4.1706 -3.6060 1.5545 H 0 0 0 0 0 0 2.9533 -3.3092 2.8207 H 0 0 0 0 0 0 3.6838 -4.8996 2.6428 H 0 0 0 0 0 0 3.9722 0.2618 -0.5504 H 0 0 0 0 0 0 -0.8819 2.8158 -1.5135 H 0 0 0 0 0 0 -3.3667 2.7692 -1.2576 H 0 0 0 0 0 0 -3.0169 -0.3724 1.6652 H 0 0 0 0 0 0 -0.5319 -0.3323 1.4237 H 0 0 0 0 0 0 -5.1273 2.3929 2.2806 H 0 0 0 0 0 0 -6.2643 1.1681 2.3320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 M END > cox2_clustered_3D_MM.sdf > ZINC03814710 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 16.9006 > 7.47606e-05 > 1 $$$$ fmcs-1.0/sample_files/d2.sdf000644 000770 000024 00000735723 11757300706 016216 0ustar00dalkestaff000000 000000 CHEMBL212905 SciTegic04101215352D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 25 27 1 0 27 28 3 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 8 1 0 34 29 1 0 M END > CHEMBL212905 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4cccc(c4)C#N)c5ccccc25 > Dopamine D2 $$$$ CHEMBL213477 SciTegic04101215352D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 8 1 0 33 28 1 0 M END > CHEMBL213477 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4ccccc4F)c5ccccc25 > Dopamine D2 $$$$ CHEMBL42 SciTegic04101215352D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 8 1 0 23 18 1 0 M END > CHEMBL42 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24 > Dopamine D2 $$$$ CHEMBL379286 SciTegic04101215352D 43 49 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 6 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 23 24 2 3 24 25 1 0 25 5 1 0 25 26 2 0 26 2 1 0 23 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 35 1 0 40 41 2 0 41 32 1 0 30 42 1 0 42 43 1 0 43 27 1 0 M END > CHEMBL379286 > Clc1ccc2N(NC(=O)c3ccccc3Cl)c4ccccc4C(=Nc2c1)N5CCN(Cc6ccc7OCCOc7c6)CC5 > Dopamine D2 $$$$ CHEMBL379560 SciTegic04101215352D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 19 20 1 0 20 21 2 3 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 22 1 0 21 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 12 1 0 34 29 1 0 M END > CHEMBL379560 > COc1ccccc1C(=O)NN2c3ccc(Cl)cc3N=C(N4CCN(C)CC4)c5ccccc25 > Dopamine D2 $$$$ CHEMBL212384 SciTegic04101215352D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 28 21 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 8 1 0 34 29 1 0 M END > CHEMBL212384 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(C(=O)Nc4cc(Cl)cc(Cl)c4)c5ccccc25 > Dopamine D2 $$$$ CHEMBL212912 SciTegic04101215352D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 8 1 0 33 28 1 0 M END > CHEMBL212912 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4ccccc4Cl)c5ccccc25 > Dopamine D2 $$$$ CHEMBL212807 SciTegic04101215352D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 10 3 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 15 1 0 21 22 1 0 22 23 2 3 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 24 1 0 23 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 33 35 2 0 35 36 1 0 36 37 2 0 37 14 1 0 37 31 1 0 M END > CHEMBL212807 > COc1cccc(OC)c1C(=O)NN2c3ccc(Cl)cc3N=C(N4CCN(C)CC4)c5cc(Cl)ccc25 > Dopamine D2 $$$$ CHEMBL213775 SciTegic04101215352D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 27 21 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 8 1 0 33 28 1 0 M END > CHEMBL213775 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4ccc(Br)cc4)c5ccccc25 > Dopamine D2 $$$$ CHEMBL209805 SciTegic04101215352D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 8 1 0 23 18 1 0 17 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 33 27 1 0 M END > CHEMBL209805 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(c4ccccc24)S(=O)(=O)c5ccc(C)cc5 > Dopamine D2 $$$$ CHEMBL212334 SciTegic04101215352D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 3 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 8 1 0 34 29 1 0 M END > CHEMBL212334 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4ccc(cc4)C#N)c5ccccc25 > Dopamine D2 $$$$ CHEMBL405751 SciTegic04101215352D 41 46 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 24 31 1 0 31 21 2 0 31 32 1 0 32 33 1 0 32 34 1 0 32 35 1 0 17 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 8 1 0 41 36 1 0 M END > CHEMBL405751 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4cnn(c5ccccc5)c4C(F)(F)F)c6ccccc26 > Dopamine D2 $$$$ CHEMBL426868 SciTegic04101215352D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 21 2 0 17 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 8 1 0 31 26 1 0 M END > CHEMBL426868 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4occc4)c5ccccc25 > Dopamine D2 $$$$ CHEMBL213424 SciTegic04101215352D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 21 1 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 8 1 0 34 29 1 0 M END > CHEMBL213424 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4c(C)cccc4N)c5ccccc25 > Dopamine D2 $$$$ CHEMBL212966 SciTegic04101215352D 38 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 10 13 1 0 13 14 2 3 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 2 0 21 15 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 31 32 1 0 22 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 13 1 0 38 33 1 0 M END > CHEMBL212966 > CCC(CC)CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4ccccc4Cl)c5ccccc25 > Dopamine D2 $$$$ CHEMBL377420 SciTegic04101215352D 38 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 10 3 1 0 10 11 1 0 11 12 1 0 5 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 23 24 2 3 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 25 1 0 24 32 1 0 32 33 2 0 33 34 1 0 34 35 1 0 34 36 2 0 36 37 1 0 37 38 2 0 38 16 1 0 38 32 1 0 M END > CHEMBL377420 > COc1cc(cc(OC)c1OC)C(=O)NN2c3ccccc3N=C(N4CCN(C)CC4)c5cc(Cl)ccc25 > Dopamine D2 $$$$ CHEMBL213577 SciTegic04101215352D 33 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 3 14 15 1 0 15 5 1 0 15 16 2 0 16 2 1 0 13 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 25 1 0 30 31 2 0 31 22 1 0 20 32 1 0 32 33 1 0 33 17 1 0 M END > CHEMBL213577 > Clc1ccc2Nc3ccccc3C(=Nc2c1)N4CCN(Cc5ccc6OCCOc6c5)CC4 > Dopamine D2 $$$$ CHEMBL213336 SciTegic04101215352D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 21 1 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 8 1 0 34 29 1 0 M END > CHEMBL213336 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4c(C)cccc4C)c5ccccc25 > Dopamine D2 $$$$ CHEMBL212608 SciTegic04101215352D 32 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 8 1 0 32 27 1 0 M END > CHEMBL212608 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4ccccc4)c5ccccc25 > Dopamine D2 $$$$ CHEMBL215611 SciTegic04101215352D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 8 1 0 34 29 1 0 M END > CHEMBL215611 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)CCc4ccccc4)c5ccccc25 > Dopamine D2 $$$$ CHEMBL213492 SciTegic04101215352D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 21 1 0 27 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 17 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 8 1 0 37 32 1 0 M END > CHEMBL213492 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4c(F)cccc4C(F)(F)F)c5ccccc25 > Dopamine D2 $$$$ CHEMBL386122 SciTegic04101215352D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 21 1 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 8 1 0 34 29 1 0 M END > CHEMBL386122 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4c(Cl)cccc4Cl)c5ccccc25 > Dopamine D2 $$$$ CHEMBL211461 SciTegic04101215352D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 23 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 8 1 0 33 28 1 0 M END > CHEMBL211461 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)CCC4CCCC4)c5ccccc25 > Dopamine D2 $$$$ CHEMBL379757 SciTegic04101215352D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 21 23 1 0 21 24 1 0 17 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 8 1 0 30 25 1 0 M END > CHEMBL379757 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)C(C)(C)C)c4ccccc24 > Dopamine D2 $$$$ CHEMBL377877 SciTegic04101215352D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 8 1 0 33 28 1 0 M END > CHEMBL377877 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4ccccc4Br)c5ccccc25 > Dopamine D2 $$$$ CHEMBL378543 SciTegic04101215352D 32 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 25 26 1 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 8 1 0 32 27 1 0 M END > CHEMBL378543 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(C(=O)c4ccccc4C)c5ccccc25 > Dopamine D2 $$$$ CHEMBL213472 SciTegic04101215352D 35 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 23 1 0 27 28 2 0 28 20 1 0 16 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 32 34 1 0 34 35 2 0 35 8 1 0 35 29 1 0 M END > CHEMBL213472 > CN1CCN(CC1)C2=Nc3ccccc3N(NC(=O)c4ccc5OCOc5c4)c6ccc(Cl)cc26 > Dopamine D2 $$$$ CHEMBL212936 SciTegic04101215352D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 I 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 31 33 1 0 33 34 2 0 34 8 1 0 34 28 1 0 M END > CHEMBL212936 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4ccccc4I)c5ccc(Cl)cc25 > Dopamine D2 $$$$ CHEMBL213834 SciTegic04101215352D 36 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 21 1 0 30 25 1 0 17 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 8 1 0 36 31 1 0 M END > CHEMBL213834 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4cccc5ccccc45)c6ccccc26 > Dopamine D2 $$$$ CHEMBL215950 SciTegic04101215352D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 19 20 1 0 20 21 2 3 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 22 1 0 21 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 12 1 0 34 29 1 0 6 35 1 0 35 36 2 0 36 3 1 0 36 37 1 0 M END > CHEMBL215950 > COc1ccc(CCC(=O)NN2c3ccc(Cl)cc3N=C(N4CCN(C)CC4)c5ccccc25)cc1Cl > Dopamine D2 $$$$ CHEMBL213083 SciTegic04101215352D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 21 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 8 1 0 33 28 1 0 M END > CHEMBL213083 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4cccc(F)c4)c5ccccc25 > Dopamine D2 $$$$ CHEMBL384634 SciTegic04101215352D 34 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 11 1 0 14 17 1 0 17 18 2 3 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 2 0 25 19 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 17 1 0 32 27 1 0 9 33 2 0 33 5 1 0 33 34 1 0 34 2 1 0 M END > CHEMBL384634 > FC1(F)Oc2cccc(CN3CCN(CC3)C4=Nc5cc(Cl)ccc5Nc6ccccc46)c2O1 > Dopamine D2 $$$$ CHEMBL214142 SciTegic04101215352D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 27 21 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 8 1 0 33 28 1 0 M END > CHEMBL214142 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4ccc(Cl)cc4)c5ccccc25 > Dopamine D2 $$$$ CHEMBL379874 SciTegic04101215352D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 21 1 0 17 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 8 1 0 31 26 1 0 M END > CHEMBL379874 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4cccs4)c5ccccc25 > Dopamine D2 $$$$ CHEMBL215414 SciTegic04101215352D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 10 3 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 22 2 3 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 23 1 0 22 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 32 34 2 0 34 35 1 0 35 36 2 0 36 14 1 0 36 30 1 0 M END > CHEMBL215414 > COc1cccc(OC)c1C(=O)NN2c3ccccc3N=C(N4CCN(C)CC4)c5cc(Cl)ccc25 > Dopamine D2 $$$$ CHEMBL215641 SciTegic04101215352D 40 45 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 9 1 0 12 15 1 0 15 16 2 3 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 21 22 1 0 22 23 2 0 23 17 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 33 34 1 0 24 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 15 1 0 40 35 1 0 M END > CHEMBL215641 > Fc1ccccc1CN2CCN(CC2)C3=Nc4cc(Cl)ccc4N(NC(=O)c5ccccc5Cl)c6ccccc36 > Dopamine D2 $$$$ CHEMBL378341 SciTegic04101215352D 38 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 2 0 27 21 1 0 27 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 17 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 35 37 1 0 37 38 2 0 38 8 1 0 38 32 1 0 M END > CHEMBL378341 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4cc(F)ccc4C(F)(F)F)c5ccc(Cl)cc25 > Dopamine D2 $$$$ CHEMBL212700 SciTegic04101215352D 36 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 24 1 0 28 29 2 0 29 21 1 0 17 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 33 35 1 0 35 36 2 0 36 8 1 0 36 30 1 0 M END > CHEMBL212700 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4ccc5OCOc5c4)c6ccc(Cl)cc26 > Dopamine D2 $$$$ CHEMBL213193 SciTegic04101215352D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 26 20 1 0 26 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 16 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 34 36 1 0 36 37 2 0 37 8 1 0 37 31 1 0 M END > CHEMBL213193 > CN1CCN(CC1)C2=Nc3ccccc3N(NC(=O)c4cc(F)ccc4C(F)(F)F)c5ccc(Cl)cc25 > Dopamine D2 $$$$ CHEMBL212186 SciTegic04101215352D 39 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 28 1 0 17 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 8 1 0 39 34 1 0 M END > CHEMBL212186 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4ccccc4NC5CCCCC5)c6ccccc26 > Dopamine D2 $$$$ CHEMBL266723 SciTegic04101215352D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 8 1 0 24 19 1 0 M END > CHEMBL266723 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(C)c4ccccc24 > Dopamine D2 $$$$ CHEMBL215997 SciTegic04101215352D 32 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 8 1 0 32 27 1 0 M END > CHEMBL215997 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4cccnc4)c5ccccc25 > Dopamine D2 $$$$ CHEMBL384500 SciTegic04101215352D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 8 1 0 33 28 1 0 M END > CHEMBL384500 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4cccnc4Cl)c5ccccc25 > Dopamine D2 $$$$ CHEMBL213084 SciTegic04101215352D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 21 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 8 1 0 33 28 1 0 M END > CHEMBL213084 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4cccc(Cl)c4)c5ccccc25 > Dopamine D2 $$$$ CHEMBL437112 SciTegic04101215352D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 4 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 19 20 1 0 20 21 2 3 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 22 1 0 21 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 12 1 0 34 29 1 0 M END > CHEMBL437112 > CCOc1csc(c1)C(=O)NN2c3ccc(Cl)cc3N=C(N4CCN(C)CC4)c5ccccc25 > Dopamine D2 $$$$ CHEMBL213795 SciTegic04101215352D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 27 21 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 8 1 0 33 28 1 0 M END > CHEMBL213795 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4ccc(C)cc4)c5ccccc25 > Dopamine D2 $$$$ CHEMBL378669 SciTegic04101215352D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 21 1 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 8 1 0 34 29 1 0 M END > CHEMBL378669 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4c(N)cccc4Cl)c5ccccc25 > Dopamine D2 $$$$ CHEMBL378301 SciTegic04101215352D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 10 13 1 0 13 14 2 3 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 2 0 21 15 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 13 1 0 28 23 1 0 5 29 1 0 29 30 1 0 29 31 2 0 31 2 1 0 M END > CHEMBL378301 > Cc1ccc(CN2CCN(CC2)C3=Nc4cc(Cl)ccc4Nc5ccccc35)c(C)c1 > Dopamine D2 $$$$ CHEMBL213335 SciTegic04101215352D 35 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 2 0 18 12 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 28 29 1 0 19 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 10 1 0 35 30 1 0 M END > CHEMBL213335 > CCCN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4ccccc4Cl)c5ccccc25 > Dopamine D2 $$$$ CHEMBL213239 SciTegic04101215352D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 20 2 3 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 21 1 0 20 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 30 32 2 0 32 33 1 0 33 34 2 0 34 12 1 0 34 28 1 0 M END > CHEMBL213239 > COc1cccc(c1)C(=O)NN2c3ccccc3N=C(N4CCN(C)CC4)c5cc(Cl)ccc25 > Dopamine D2 $$$$ CHEMBL437917 SciTegic04101215352D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 27 21 1 0 27 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 17 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 8 1 0 37 32 1 0 M END > CHEMBL437917 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4ccc(F)cc4C(F)(F)F)c5ccccc25 > Dopamine D2 $$$$ CHEMBL212950 SciTegic04101215352D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 8 11 1 0 11 12 2 3 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 19 13 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 29 30 1 0 20 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 11 1 0 36 31 1 0 M END > CHEMBL212950 > CC(C)CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4ccccc4Cl)c5ccccc25 > Dopamine D2 $$$$ CHEMBL213278 SciTegic04101215352D 36 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 21 1 0 30 25 1 0 17 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 8 1 0 36 31 1 0 M END > CHEMBL213278 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4nccc5ccccc45)c6ccccc26 > Dopamine D2 $$$$ CHEMBL213443 SciTegic04101215352D 36 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 24 1 0 29 30 2 0 30 21 1 0 17 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 8 1 0 36 31 1 0 M END > CHEMBL213443 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4ccc5ccccc5n4)c6ccccc26 > Dopamine D2 $$$$ CHEMBL213145 SciTegic04101215352D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 2 0 28 20 1 0 28 29 1 0 16 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 33 35 1 0 35 36 2 0 36 8 1 0 36 30 1 0 M END > CHEMBL213145 > CN1CCN(CC1)C2=Nc3ccccc3N(NC(=O)c4cc(F)c(F)c(F)c4F)c5ccc(Cl)cc25 > Dopamine D2 $$$$ CHEMBL210016 SciTegic04101215352D 39 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 27 1 0 17 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 8 1 0 39 34 1 0 M END > CHEMBL210016 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4ccccc4N5CCN(C)CC5)c6ccccc26 > Dopamine D2 $$$$ CHEMBL378512 SciTegic04101215352D 39 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 4 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 18 1 0 24 25 1 0 25 26 2 3 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 27 1 0 26 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 17 1 0 39 34 1 0 M END > CHEMBL378512 > CCOc1ccc2ccccc2c1C(=O)NN3c4ccc(Cl)cc4N=C(N5CCN(C)CC5)c6ccccc36 > Dopamine D2 $$$$ CHEMBL377584 SciTegic04101215352D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 I 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 21 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 8 1 0 33 28 1 0 M END > CHEMBL377584 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4cccc(I)c4)c5ccccc25 > Dopamine D2 $$$$ CHEMBL212486 SciTegic04101215352D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 21 23 1 0 21 24 1 0 17 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 8 1 0 30 25 1 0 M END > CHEMBL212486 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)C(F)(F)F)c4ccccc24 > Dopamine D2 $$$$ CHEMBL213444 SciTegic04101215352D 36 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 24 1 0 29 30 2 0 30 21 1 0 17 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 8 1 0 36 31 1 0 M END > CHEMBL213444 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4cnc5ccccc5c4)c6ccccc26 > Dopamine D2 $$$$ CHEMBL215885 SciTegic04101215352D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 19 20 1 0 20 21 2 3 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 22 1 0 21 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 12 1 0 34 29 1 0 M END > CHEMBL215885 > COc1ccc(cc1)C(=O)NN2c3ccc(Cl)cc3N=C(N4CCN(C)CC4)c5ccccc25 > Dopamine D2 $$$$ CHEMBL213668 SciTegic04101215352D 35 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 24 1 0 28 29 2 0 29 21 1 0 17 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 8 1 0 35 30 1 0 M END > CHEMBL213668 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4ccc5OCOc5c4)c6ccccc26 > Dopamine D2 $$$$ CHEMBL377043 SciTegic04101215352D 42 48 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 6 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 23 24 2 3 24 25 1 0 25 5 1 0 25 26 2 0 26 2 1 0 23 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 32 1 0 40 36 2 0 30 41 1 0 41 42 1 0 42 27 1 0 M END > CHEMBL377043 > Clc1ccc2N(NC(=O)c3ccccc3Cl)c4ccccc4C(=Nc2c1)N5CCN(Cc6cccc7OCOc67)CC5 > Dopamine D2 $$$$ CHEMBL378893 SciTegic04101215352D 44 49 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 15 18 1 0 18 19 2 3 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 26 20 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 36 37 1 0 27 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 18 1 0 43 38 1 0 10 44 2 0 44 6 1 0 M END > CHEMBL378893 > FC(F)(F)Oc1cccc(CN2CCN(CC2)C3=Nc4cc(Cl)ccc4N(NC(=O)c5ccccc5Cl)c6ccccc36)c1 > Dopamine D2 $$$$ CHEMBL379875 SciTegic04101215352D 38 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 10 3 1 0 10 11 1 0 11 12 1 0 5 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 17 1 0 23 24 1 0 24 25 2 3 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 26 1 0 25 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 16 1 0 38 33 1 0 M END > CHEMBL379875 > COc1cc(cc(OC)c1OC)C(=O)NN2c3ccc(Cl)cc3N=C(N4CCN(C)CC4)c5ccccc25 > Dopamine D2 $$$$ CHEMBL212402 SciTegic04101215352D 35 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 25 27 1 0 27 28 3 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 32 34 1 0 34 35 2 0 35 8 1 0 35 29 1 0 M END > CHEMBL212402 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4cccc(c4)C#N)c5ccc(Cl)cc25 > Dopamine D2 $$$$ CHEMBL377564 SciTegic04101215352D 41 46 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 10 13 1 0 13 14 2 3 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 2 0 21 15 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 31 32 1 0 22 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 13 1 0 38 33 1 0 5 39 1 0 39 40 1 0 39 41 2 0 41 2 1 0 M END > CHEMBL377564 > Fc1ccc(CN2CCN(CC2)C3=Nc4cc(Cl)ccc4N(NC(=O)c5ccccc5Cl)c6ccccc36)c(F)c1 > Dopamine D2 $$$$ CHEMBL380236 SciTegic04101215352D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 25 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 17 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 8 1 0 36 31 1 0 M END > CHEMBL380236 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4cccc(c4)C(F)(F)F)c5ccccc25 > Dopamine D2 $$$$ CHEMBL216047 SciTegic04101215352D 39 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 6 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 23 24 2 3 24 25 1 0 25 5 1 0 25 26 2 0 26 2 1 0 23 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 32 1 0 30 38 1 0 38 39 1 0 39 27 1 0 M END > CHEMBL216047 > Clc1ccc2N(NC(=O)c3ccccc3Cl)c4ccccc4C(=Nc2c1)N5CCN(CC6CCCCC6)CC5 > Dopamine D2 $$$$ CHEMBL386336 SciTegic04101215352D 41 46 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 10 13 1 0 13 14 2 3 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 2 0 21 15 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 31 32 1 0 22 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 13 1 0 38 33 1 0 5 39 1 0 39 40 1 0 39 41 2 0 41 2 1 0 M END > CHEMBL386336 > Cc1ccc(CN2CCN(CC2)C3=Nc4cc(Cl)ccc4N(NC(=O)c5ccccc5Cl)c6ccccc36)c(C)c1 > Dopamine D2 $$$$ CHEMBL212438 SciTegic04101215352D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 2 0 29 21 1 0 29 30 1 0 17 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 8 1 0 36 31 1 0 M END > CHEMBL212438 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4cc(F)c(F)c(F)c4F)c5ccccc25 > Dopamine D2 $$$$ CHEMBL214016 SciTegic04101215352D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 19 20 1 0 20 21 2 3 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 22 1 0 21 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 12 1 0 34 29 1 0 M END > CHEMBL214016 > COc1cccc(c1)C(=O)NN2c3ccc(Cl)cc3N=C(N4CCN(C)CC4)c5ccccc25 > Dopamine D2 $$$$ CHEMBL73538 SciTegic04101215352D 22 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 8 1 0 22 17 1 0 M END > CHEMBL73538 > CN1CCN(CC1)C2=Nc3ccccc3Nc4ccccc24 > Dopamine D2 $$$$ CHEMBL213110 SciTegic04101215352D 39 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 10 3 1 0 10 11 1 0 11 12 1 0 5 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 17 1 0 23 24 1 0 24 25 2 3 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 26 1 0 25 33 1 0 33 34 2 0 34 35 1 0 35 36 1 0 35 37 2 0 37 38 1 0 38 39 2 0 39 16 1 0 39 33 1 0 M END > CHEMBL213110 > COc1cc(cc(OC)c1OC)C(=O)NN2c3ccc(Cl)cc3N=C(N4CCN(C)CC4)c5cc(Cl)ccc25 > Dopamine D2 $$$$ CHEMBL213881 SciTegic04101215352D 35 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 28 21 1 0 28 29 1 0 17 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 8 1 0 35 30 1 0 M END > CHEMBL213881 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4c(Cl)cc(Cl)cc4Cl)c5ccccc25 > Dopamine D2 $$$$ CHEMBL212383 SciTegic04101215352D 38 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 27 1 0 17 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 8 1 0 38 33 1 0 M END > CHEMBL212383 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4ccccc4N5CCCCC5)c6ccccc26 > Dopamine D2 $$$$ CHEMBL378886 SciTegic04101215352D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 17 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 8 1 0 36 31 1 0 M END > CHEMBL378886 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4ccc(cc4)C(F)(F)F)c5ccccc25 > Dopamine D2 $$$$ CHEMBL427230 SciTegic04101215352D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 28 21 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 8 1 0 34 29 1 0 M END > CHEMBL427230 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4cc(Cl)cc(Cl)c4)c5ccccc25 > Dopamine D2 $$$$ CHEMBL415300 SciTegic04101215352D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 8 1 0 23 17 1 0 M END > CHEMBL415300 > CN1CCN(CC1)C2=Nc3ccccc3Nc4ccc(Cl)cc24 > Dopamine D2 $$$$ CHEMBL213466 SciTegic04101215352D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 2 0 29 21 1 0 29 30 1 0 17 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 34 36 1 0 36 37 2 0 37 8 1 0 37 31 1 0 M END > CHEMBL213466 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4cc(F)c(F)c(F)c4F)c5ccc(Cl)cc25 > Dopamine D2 $$$$ CHEMBL379942 SciTegic04101215352D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 31 33 1 0 33 34 2 0 34 8 1 0 34 28 1 0 M END > CHEMBL379942 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4ccccc4C)c5ccc(Cl)cc25 > Dopamine D2 $$$$ CHEMBL215842 SciTegic04101215352D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 3 1 0 6 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 11 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 27 28 1 0 18 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 9 1 0 34 29 1 0 M END > CHEMBL215842 > CCN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4ccccc4Cl)c5ccccc25 > Dopamine D2 $$$$ CHEMBL378914 SciTegic04101215352D 38 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 4 1 0 12 7 1 0 5 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 17 1 0 23 24 1 0 24 25 2 3 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 26 1 0 25 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 16 1 0 38 33 1 0 M END > CHEMBL378914 > CCOc1c(sc2ccccc12)C(=O)NN3c4ccc(Cl)cc4N=C(N5CCN(C)CC5)c6ccccc36 > Dopamine D2 $$$$ CHEMBL377756 SciTegic04101215352D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 21 1 0 27 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 17 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 8 1 0 37 32 1 0 M END > CHEMBL377756 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4c(N)cccc4C(F)(F)F)c5ccccc25 > Dopamine D2 $$$$ CHEMBL425069 SciTegic04101215352D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 10 3 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 15 1 0 21 22 1 0 22 23 2 3 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 24 1 0 23 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 14 1 0 36 31 1 0 M END > CHEMBL425069 > COc1cccc(OC)c1C(=O)NN2c3ccc(Cl)cc3N=C(N4CCN(C)CC4)c5ccccc25 > Dopamine D2 $$$$ CHEMBL384916 SciTegic04101215352D 37 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 21 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 17 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 8 1 0 37 32 1 0 M END > CHEMBL384916 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4sccc4c5ccccc5)c6ccccc26 > Dopamine D2 $$$$ CHEMBL379593 SciTegic04101215352D 35 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 2 0 18 12 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 28 29 1 0 19 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 10 1 0 35 30 1 0 M END > CHEMBL379593 > CC(C)N1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4ccccc4Cl)c5ccccc25 > Dopamine D2 $$$$ CHEMBL379862 SciTegic04101215352D 44 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 11 1 0 14 17 1 0 17 18 2 3 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 2 0 25 19 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 26 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 17 1 0 42 37 1 0 9 43 2 0 43 5 1 0 43 44 1 0 44 2 1 0 M END > CHEMBL379862 > FC1(F)Oc2cccc(CN3CCN(CC3)C4=Nc5cc(Cl)ccc5N(NC(=O)c6ccccc6Cl)c7ccccc47)c2O1 > Dopamine D2 $$$$ CHEMBL213200 SciTegic04101215352D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 10 13 1 0 13 14 2 3 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 2 0 21 15 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 13 1 0 28 23 1 0 5 29 1 0 29 30 1 0 29 31 2 0 31 2 1 0 M END > CHEMBL213200 > Fc1ccc(CN2CCN(CC2)C3=Nc4cc(Cl)ccc4Nc5ccccc35)c(F)c1 > Dopamine D2 $$$$ CHEMBL215581 SciTegic04101215352D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 12 1 0 18 19 1 0 19 20 2 3 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 21 1 0 20 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 11 1 0 33 28 1 0 M END > CHEMBL215581 > CCCC(CCC)C(=O)NN1c2ccc(Cl)cc2N=C(N3CCN(C)CC3)c4ccccc14 > Dopamine D2 $$$$ CHEMBL213882 SciTegic04101215352D 36 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 24 1 0 29 30 2 0 30 21 1 0 17 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 8 1 0 36 31 1 0 M END > CHEMBL213882 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4ccc5ccccc5c4)c6ccccc26 > Dopamine D2 $$$$ CHEMBL376928 SciTegic04101215352D 30 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 21 1 0 17 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 8 1 0 30 25 1 0 M END > CHEMBL376928 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)C4CCC4)c5ccccc25 > Dopamine D2 $$$$ CHEMBL384069 SciTegic04101215352D 35 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 19 20 1 0 20 21 2 3 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 22 1 0 21 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 31 33 2 0 33 34 1 0 34 35 2 0 35 12 1 0 35 29 1 0 M END > CHEMBL384069 > COc1cccc(c1)C(=O)NN2c3ccc(Cl)cc3N=C(N4CCN(C)CC4)c5cc(Cl)ccc25 > Dopamine D2 $$$$ CHEMBL213793 SciTegic04101215352D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 21 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 8 1 0 33 28 1 0 M END > CHEMBL213793 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4cccc(C)c4)c5ccccc25 > Dopamine D2 $$$$ CHEMBL215140 SciTegic04101215352D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 8 1 0 24 19 1 0 M END > CHEMBL215140 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(N)c4ccccc24 > Dopamine D2 $$$$ CHEMBL464811 SciTegic04101215352D 39 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 3 14 15 1 0 15 5 1 0 15 16 2 0 16 2 1 0 13 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 30 1 0 25 36 1 0 36 37 2 0 37 22 1 0 20 38 1 0 38 39 1 0 39 17 1 0 M END > CHEMBL464811 > Clc1ccc2Nc3ccccc3C(=Nc2c1)N4CCN(Cc5ccc(OCCCN6CCCCC6)cc5)CC4 > Dopamine D2 $$$$ CHEMBL213201 SciTegic04101215352D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 23 26 1 0 26 27 3 0 16 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 31 33 1 0 33 34 2 0 34 8 1 0 34 28 1 0 M END > CHEMBL213201 > CN1CCN(CC1)C2=Nc3ccccc3N(NC(=O)c4ccc(cc4)C#N)c5ccc(Cl)cc25 > Dopamine D2 $$$$ CHEMBL211910 SciTegic04101215352D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 12 1 0 18 19 1 0 19 20 2 3 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 21 1 0 20 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 11 1 0 33 28 1 0 M END > CHEMBL211910 > COc1ccccc1CNN2c3ccc(Cl)cc3N=C(N4CCN(C)CC4)c5ccccc25 > Dopamine D2 $$$$ CHEMBL211915 SciTegic04101215352D 32 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 3 14 15 1 0 15 5 1 0 15 16 2 0 16 2 1 0 13 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 22 1 0 30 26 2 0 20 31 1 0 31 32 1 0 32 17 1 0 M END > CHEMBL211915 > Clc1ccc2Nc3ccccc3C(=Nc2c1)N4CCN(Cc5cccc6OCOc56)CC4 > Dopamine D2 $$$$ CHEMBL215669 SciTegic04101215352D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 15 18 1 0 18 19 2 3 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 26 20 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 18 1 0 33 28 1 0 10 34 2 0 34 6 1 0 M END > CHEMBL215669 > FC(F)(F)Oc1cccc(CN2CCN(CC2)C3=Nc4cc(Cl)ccc4Nc5ccccc35)c1 > Dopamine D2 $$$$ CHEMBL377452 SciTegic04101215352D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 8 1 0 23 18 1 0 17 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 32 33 1 0 M END > CHEMBL377452 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(c4ccccc24)S(=O)(=O)c5ccccc5C > Dopamine D2 $$$$ CHEMBL385295 SciTegic04101215352D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 25 26 1 0 16 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 33 8 1 0 33 27 1 0 M END > CHEMBL385295 > CN1CCN(CC1)C2=Nc3ccccc3N(NC(=O)c4ccccc4C)c5ccc(Cl)cc25 > Dopamine D2 $$$$ CHEMBL378648 SciTegic04101215352D 35 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 3 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 32 34 1 0 34 35 2 0 35 8 1 0 35 29 1 0 M END > CHEMBL378648 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4ccc(cc4)C#N)c5ccc(Cl)cc25 > Dopamine D2 $$$$ CHEMBL213388 SciTegic04101215352D 32 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 21 1 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 8 1 0 32 27 1 0 M END > CHEMBL213388 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)C4CCCCC4)c5ccccc25 > Dopamine D2 $$$$ CHEMBL383869 SciTegic04101215352D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 17 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 8 1 0 27 22 1 0 M END > CHEMBL383869 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)C)c4ccccc24 > Dopamine D2 $$$$ CHEMBL386424 SciTegic04101215352D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 8 1 0 34 29 1 0 M END > CHEMBL386424 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)\C=C\c4ccccc4)c5ccccc25 > Dopamine D2 $$$$ CHEMBL212077 SciTegic04101215352D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 2 0 28 21 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 8 1 0 34 29 1 0 M END > CHEMBL212077 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4ccc(Cl)c(Cl)c4)c5ccccc25 > Dopamine D2 $$$$ CHEMBL384248 SciTegic04101215352D 32 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 8 1 0 32 27 1 0 M END > CHEMBL384248 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4ccncc4)c5ccccc25 > Dopamine D2 $$$$ CHEMBL212597 SciTegic04101215352D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 14 15 1 0 15 16 2 3 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 17 1 0 16 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 7 1 0 29 24 1 0 M END > CHEMBL212597 > CCCC(=O)NN1c2ccc(Cl)cc2N=C(N3CCN(C)CC3)c4ccccc14 > Dopamine D2 $$$$ CHEMBL385590 SciTegic04101215352D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 6 1 0 9 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 2 0 20 14 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 30 31 1 0 21 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 12 1 0 37 32 1 0 M END > CHEMBL385590 > CC(C)(C)CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4ccccc4Cl)c5ccccc25 > Dopamine D2 $$$$ CHEMBL213372 SciTegic04101215352D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 21 2 0 17 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 8 1 0 31 26 1 0 M END > CHEMBL213372 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4ccon4)c5ccccc25 > Dopamine D2 $$$$ CHEMBL214407 SciTegic04101215352D 39 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 17 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 8 1 0 39 34 1 0 M END > CHEMBL214407 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4ccccc4Oc5ccccc5)c6ccccc26 > Dopamine D2 $$$$ CHEMBL212896 SciTegic04101215352D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 21 2 0 17 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 8 1 0 31 26 1 0 M END > CHEMBL212896 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4ccsc4)c5ccccc25 > Dopamine D2 $$$$ CHEMBL212844 SciTegic04101215352D 37 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 27 1 0 17 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 8 1 0 37 32 1 0 M END > CHEMBL212844 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4ccccc4n5ccnc5)c6ccccc26 > Dopamine D2 $$$$ CHEMBL384269 SciTegic04101215352D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 21 1 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 8 1 0 34 29 1 0 M END > CHEMBL384269 > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4cccc(F)c4F)c5ccccc25 > Dopamine D2 $$$$ CHEMBL213238 SciTegic04101215352D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 24 26 1 0 26 27 3 0 16 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 31 33 1 0 33 34 2 0 34 8 1 0 34 28 1 0 M END > CHEMBL213238 > CN1CCN(CC1)C2=Nc3ccccc3N(NC(=O)c4cccc(c4)C#N)c5ccc(Cl)cc25 > Dopamine D2 $$$$ CHEMBL214503 SciTegic04101215352D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 I 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 25 26 1 0 16 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 33 8 1 0 33 27 1 0 M END > CHEMBL214503 > CN1CCN(CC1)C2=Nc3ccccc3N(NC(=O)c4ccccc4I)c5ccc(Cl)cc25 > Dopamine D2 $$$$ fmcs-1.0/sample_files/dhfr_clustered_3D_MM_2.sdf000755 000770 000024 00000231432 11754344114 022033 0ustar00dalkestaff000000 000000 ZINC03814933 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 5.0548 1.3235 -0.0440 C 0 0 0 0 0 0 3.9339 1.6251 -0.8407 C 0 0 0 0 0 0 2.8391 0.7400 -0.8818 C 0 0 0 0 0 0 2.8537 -0.4503 -0.1216 C 0 0 0 0 0 0 3.9837 -0.7510 0.6678 C 0 0 0 0 0 0 5.0788 0.1342 0.7095 C 0 0 0 0 0 0 1.8287 -1.3247 -0.1613 N 0 0 0 0 0 0 0.4941 -1.2245 -0.1156 C 0 0 0 0 0 0 -0.2832 -2.3943 -0.1748 C 0 0 0 0 0 0 -1.6868 -2.2769 -0.1271 C 0 0 0 0 0 0 -2.2733 -1.0011 -0.0169 C 0 0 0 0 0 0 -1.3912 0.1153 0.0445 C 0 0 0 0 0 0 -0.0431 0.0024 -0.0104 N 0 0 0 0 0 0 -2.0307 1.3673 0.1611 C 0 0 0 0 0 0 -3.3664 1.5100 0.1881 N 0 0 0 0 0 0 -4.0654 0.3877 0.1166 C 0 0 0 0 0 0 -3.6129 -0.8516 0.0250 N 0 0 0 0 0 0 -5.4132 0.5180 0.1436 N 0 0 0 0 0 0 -1.3065 2.4912 0.2402 N 0 0 0 0 0 0 5.8943 2.0031 -0.0114 H 0 0 0 0 0 0 3.9113 2.5349 -1.4223 H 0 0 0 0 0 0 1.9866 0.9796 -1.5005 H 0 0 0 0 0 0 4.0189 -1.6560 1.2561 H 0 0 0 0 0 0 5.9375 -0.0993 1.3217 H 0 0 0 0 0 0 2.1371 -2.2726 -0.0331 H 0 0 0 0 0 0 0.1697 -3.3690 -0.2659 H 0 0 0 0 0 0 -2.3184 -3.1503 -0.1774 H 0 0 0 0 0 0 -5.7769 1.4059 0.4474 H 0 0 0 0 0 0 -5.9469 -0.3143 0.3292 H 0 0 0 0 0 0 -0.3185 2.3728 0.0571 H 0 0 0 0 0 0 -1.7347 3.3719 0.0118 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814933 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -125.574 > 9.38663e-05 > 1 $$$$ ZINC03814891 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 4.9258 1.4048 -0.5756 C 0 0 0 0 0 0 4.3775 1.4938 0.7185 C 0 0 0 0 0 0 3.4473 0.5320 1.1579 C 0 0 0 0 0 0 3.0611 -0.5227 0.3034 C 0 0 0 0 0 0 3.6136 -0.6094 -0.9917 C 0 0 0 0 0 0 4.5437 0.3529 -1.4303 C 0 0 0 0 0 0 2.0508 -1.5568 0.7696 C 0 0 0 0 0 0 0.6554 -1.3721 0.1381 C 0 0 1 0 0 0 -0.3235 -2.4570 0.6214 C 0 0 0 0 0 0 -1.6828 -2.3569 -0.0844 C 0 0 0 0 0 0 -2.2433 -0.9487 -0.0631 C 0 0 0 0 0 0 -1.4157 0.1737 0.1422 C 0 0 0 0 0 0 -2.0729 1.4134 0.1392 C 0 0 0 0 0 0 -3.3911 1.5267 -0.0547 N 0 0 0 0 0 0 -4.0503 0.3951 -0.2323 C 0 0 0 0 0 0 -3.5679 -0.8319 -0.2597 N 0 0 0 0 0 0 -5.3880 0.5043 -0.4292 N 0 0 0 0 0 0 -1.4148 2.5575 0.3301 N 0 0 0 0 0 0 0.0864 0.0455 0.3754 C 0 0 0 0 0 0 5.6398 2.1425 -0.9121 H 0 0 0 0 0 0 4.6712 2.3002 1.3749 H 0 0 0 0 0 0 3.0306 0.6101 2.1518 H 0 0 0 0 0 0 3.3240 -1.4126 -1.6539 H 0 0 0 0 0 0 4.9644 0.2840 -2.4230 H 0 0 0 0 0 0 2.4406 -2.5471 0.5303 H 0 0 0 0 0 0 1.9751 -1.5196 1.8573 H 0 0 0 0 0 0 0.7614 -1.5010 -0.9406 H 0 0 0 0 0 0 0.0942 -3.4521 0.4673 H 0 0 0 0 0 0 -0.4748 -2.3452 1.6959 H 0 0 0 0 0 0 -1.5858 -2.6616 -1.1266 H 0 0 0 0 0 0 -2.3960 -3.0402 0.3782 H 0 0 0 0 0 0 -5.8461 -0.3014 -0.8181 H 0 0 0 0 0 0 -5.7282 1.4199 -0.6670 H 0 0 0 0 0 0 -1.9112 3.4220 0.1872 H 0 0 0 0 0 0 -0.4095 2.5826 0.2990 H 0 0 0 0 0 0 0.2727 0.3475 1.4071 H 0 0 0 0 0 0 0.6123 0.7618 -0.2576 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814891 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 8_R_19_7_9_27 > -138.339 > 6.90294e-05 > 1 $$$$ ZINC03814935 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -2.9574 -1.4857 -0.7025 C 0 0 0 0 0 0 -4.3384 -1.2195 -0.7789 C 0 0 0 0 0 0 -4.9029 -0.1915 -0.0002 C 0 0 0 0 0 0 -4.0866 0.5692 0.8579 C 0 0 0 0 0 0 -2.7055 0.3048 0.9346 C 0 0 0 0 0 0 -2.1345 -0.7184 0.1475 C 0 0 0 0 0 0 -0.8210 -0.9916 0.2191 N 0 0 0 0 0 0 0.3013 -0.2863 0.0794 C 0 0 0 0 0 0 0.3004 1.0969 -0.1744 C 0 0 0 0 0 0 1.5372 1.7554 -0.3157 C 0 0 0 0 0 0 2.7310 1.0167 -0.2011 C 0 0 0 0 0 0 2.6104 -0.3809 0.0544 C 0 0 0 0 0 0 1.4192 -1.0167 0.1820 N 0 0 0 0 0 0 3.8394 -1.0670 0.1602 C 0 0 0 0 0 0 5.0320 -0.4665 0.0143 N 0 0 0 0 0 0 4.9951 0.8352 -0.2247 C 0 0 0 0 0 0 3.9325 1.6139 -0.3346 N 0 0 0 0 0 0 6.1912 1.4520 -0.3746 N 0 0 0 0 0 0 3.8627 -2.3837 0.4055 N 0 0 0 0 0 0 -6.5935 0.1331 -0.0947 Cl 0 0 0 0 0 0 -2.5376 -2.2760 -1.3079 H 0 0 0 0 0 0 -4.9667 -1.8037 -1.4347 H 0 0 0 0 0 0 -4.5221 1.3523 1.4606 H 0 0 0 0 0 0 -2.0908 0.8855 1.6072 H 0 0 0 0 0 0 -0.5994 -1.9753 0.2190 H 0 0 0 0 0 0 -0.6224 1.6466 -0.2719 H 0 0 0 0 0 0 1.5813 2.8150 -0.5146 H 0 0 0 0 0 0 7.0058 0.9463 -0.0684 H 0 0 0 0 0 0 6.1956 2.4568 -0.3226 H 0 0 0 0 0 0 2.9700 -2.8510 0.3308 H 0 0 0 0 0 0 4.6940 -2.9059 0.1858 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814935 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -134.696 > 9.77794e-05 > 1 $$$$ ZINC03814936 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.4315 -2.6265 -0.2982 C 0 0 0 0 0 0 1.8122 -1.3260 -0.0437 N 0 0 0 0 0 0 2.6863 -0.2983 0.0462 C 0 0 0 0 0 0 3.3721 0.1612 -1.0994 C 0 0 0 0 0 0 4.2942 1.2213 -0.9978 C 0 0 0 0 0 0 4.5394 1.8254 0.2507 C 0 0 0 0 0 0 3.8610 1.3681 1.3971 C 0 0 0 0 0 0 2.9387 0.3082 1.2952 C 0 0 0 0 0 0 0.4619 -1.2359 0.0253 C 0 0 0 0 0 0 -0.3462 -2.3585 0.3130 C 0 0 0 0 0 0 -1.7450 -2.2011 0.3784 C 0 0 0 0 0 0 -2.3117 -0.9322 0.1563 C 0 0 0 0 0 0 -1.4147 0.1347 -0.1294 C 0 0 0 0 0 0 -0.0715 -0.0171 -0.1852 N 0 0 0 0 0 0 -2.0321 1.3846 -0.3443 C 0 0 0 0 0 0 -3.3606 1.5705 -0.2655 N 0 0 0 0 0 0 -4.0757 0.4910 0.0118 C 0 0 0 0 0 0 -3.6455 -0.7422 0.2193 N 0 0 0 0 0 0 -5.4163 0.6645 0.0926 N 0 0 0 0 0 0 -1.2912 2.4636 -0.6283 N 0 0 0 0 0 0 2.3867 -3.2505 0.5948 H 0 0 0 0 0 0 3.4823 -2.5345 -0.5777 H 0 0 0 0 0 0 1.9224 -3.1449 -1.1120 H 0 0 0 0 0 0 3.1827 -0.2934 -2.0606 H 0 0 0 0 0 0 4.8102 1.5718 -1.8795 H 0 0 0 0 0 0 5.2454 2.6398 0.3284 H 0 0 0 0 0 0 4.0455 1.8302 2.3557 H 0 0 0 0 0 0 2.4199 -0.0368 2.1773 H 0 0 0 0 0 0 0.0819 -3.3297 0.4979 H 0 0 0 0 0 0 -2.3867 -3.0389 0.6023 H 0 0 0 0 0 0 -5.7862 1.5193 -0.2890 H 0 0 0 0 0 0 -5.9842 -0.1654 0.0630 H 0 0 0 0 0 0 -0.2977 2.3254 -0.4908 H 0 0 0 0 0 0 -1.6716 3.3730 -0.4301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814936 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -113.22 > 0.0001089 > 1 $$$$ ZINC03814892 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.5537 1.8713 1.4146 C 0 0 0 0 0 0 3.6622 0.5527 0.6679 C 0 0 0 0 0 0 4.5728 -0.4192 1.1356 C 0 0 0 0 0 0 4.7143 -1.6486 0.4661 C 0 0 0 0 0 0 3.9468 -1.9144 -0.6814 C 0 0 0 0 0 0 3.0367 -0.9515 -1.1544 C 0 0 0 0 0 0 2.8808 0.2825 -0.4853 C 0 0 0 0 0 0 1.8745 1.2887 -1.0321 C 0 0 0 0 0 0 0.4877 1.2132 -0.3560 C 0 0 1 0 0 0 -0.4677 2.2756 -0.9284 C 0 0 0 0 0 0 -1.8102 2.2997 -0.1845 C 0 0 0 0 0 0 -2.4162 0.9181 -0.0376 C 0 0 0 0 0 0 -1.6321 -0.2484 -0.1427 C 0 0 0 0 0 0 -2.3282 -1.4565 0.0141 C 0 0 0 0 0 0 -3.6426 -1.5018 0.2547 N 0 0 0 0 0 0 -4.2569 -0.3346 0.3397 C 0 0 0 0 0 0 -3.7375 0.8700 0.2045 N 0 0 0 0 0 0 -5.5903 -0.3750 0.5855 N 0 0 0 0 0 0 -1.7147 -2.6371 -0.0744 N 0 0 0 0 0 0 -0.1351 -0.1992 -0.4317 C 0 0 0 0 0 0 2.5413 2.0288 1.7834 H 0 0 0 0 0 0 4.2230 1.8954 2.2748 H 0 0 0 0 0 0 3.8243 2.7036 0.7650 H 0 0 0 0 0 0 5.1734 -0.2267 2.0129 H 0 0 0 0 0 0 5.4148 -2.3855 0.8313 H 0 0 0 0 0 0 4.0567 -2.8560 -1.1995 H 0 0 0 0 0 0 2.4523 -1.1685 -2.0369 H 0 0 0 0 0 0 2.2831 2.2949 -0.9427 H 0 0 0 0 0 0 1.7651 1.1217 -2.1046 H 0 0 0 0 0 0 0.6168 1.4464 0.7012 H 0 0 0 0 0 0 -0.0135 3.2658 -0.8903 H 0 0 0 0 0 0 -0.6510 2.0570 -1.9813 H 0 0 0 0 0 0 -1.6751 2.7117 0.8157 H 0 0 0 0 0 0 -2.5133 2.9537 -0.7016 H 0 0 0 0 0 0 -6.0987 0.4688 0.3863 H 0 0 0 0 0 0 -6.0399 -1.2592 0.4220 H 0 0 0 0 0 0 -2.2329 -3.4398 0.2444 H 0 0 0 0 0 0 -0.7137 -2.6752 0.0187 H 0 0 0 0 0 0 0.0055 -0.6099 -1.4324 H 0 0 0 0 0 0 0.3875 -0.8658 0.2559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814892 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 9_R_20_8_10_30 > -140.335 > 0.00011633 > 1 $$$$ ZINC03814893 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.6846 2.3420 1.1003 C 0 0 0 0 0 0 4.1846 1.1350 0.3341 C 0 0 0 0 0 0 4.6941 0.8503 -0.9492 C 0 0 0 0 0 0 4.2305 -0.2738 -1.6589 C 0 0 0 0 0 0 3.2574 -1.1165 -1.0886 C 0 0 0 0 0 0 2.7446 -0.8377 0.1951 C 0 0 0 0 0 0 3.2125 0.2883 0.9051 C 0 0 0 0 0 0 1.6869 -1.7420 0.8038 C 0 0 0 0 0 0 0.2846 -1.5306 0.1965 C 0 0 1 0 0 0 -0.7479 -2.4782 0.8327 C 0 0 0 0 0 0 -2.1230 -2.3609 0.1608 C 0 0 0 0 0 0 -2.5837 -0.9225 0.0331 C 0 0 0 0 0 0 -1.6733 0.1525 0.0796 C 0 0 0 0 0 0 -2.2425 1.4283 -0.0497 C 0 0 0 0 0 0 -3.5562 1.6149 -0.2159 N 0 0 0 0 0 0 -4.2986 0.5216 -0.2386 C 0 0 0 0 0 0 -3.9037 -0.7324 -0.1358 N 0 0 0 0 0 0 -5.6321 0.7051 -0.4067 N 0 0 0 0 0 0 -1.4995 2.5352 -0.0154 N 0 0 0 0 0 0 -0.1759 -0.0573 0.2814 C 0 0 0 0 0 0 5.5376 2.0659 1.7206 H 0 0 0 0 0 0 4.9967 3.1345 0.4195 H 0 0 0 0 0 0 3.9042 2.7432 1.7474 H 0 0 0 0 0 0 5.4423 1.4907 -1.3939 H 0 0 0 0 0 0 4.6220 -0.4899 -2.6423 H 0 0 0 0 0 0 2.9049 -1.9757 -1.6408 H 0 0 0 0 0 0 2.8224 0.5057 1.8891 H 0 0 0 0 0 0 2.0013 -2.7775 0.6663 H 0 0 0 0 0 0 1.6543 -1.5795 1.8820 H 0 0 0 0 0 0 0.3413 -1.7902 -0.8623 H 0 0 0 0 0 0 -0.4060 -3.5121 0.7844 H 0 0 0 0 0 0 -0.8500 -2.2325 1.8906 H 0 0 0 0 0 0 -2.8635 -2.9326 0.7215 H 0 0 0 0 0 0 -2.0869 -2.7898 -0.8408 H 0 0 0 0 0 0 -6.1594 -0.1044 -0.6837 H 0 0 0 0 0 0 -5.9169 1.6096 -0.7404 H 0 0 0 0 0 0 -0.4985 2.4779 -0.0991 H 0 0 0 0 0 0 -1.9402 3.4073 -0.2593 H 0 0 0 0 0 0 0.0700 0.3477 1.2641 H 0 0 0 0 0 0 0.3738 0.5406 -0.4472 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814893 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 9_R_20_8_10_30 > -140.328 > 5.57428e-05 > 1 $$$$ ZINC03814934 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -5.0597 -1.7133 -0.9521 C 0 0 0 0 0 0 -3.8197 -1.3591 -0.3581 O 0 0 0 0 0 0 -3.6173 -0.0358 -0.0132 C 0 0 0 0 0 0 -4.5957 0.9798 -0.1591 C 0 0 0 0 0 0 -4.3160 2.3030 0.2338 C 0 0 0 0 0 0 -3.0612 2.6253 0.7818 C 0 0 0 0 0 0 -2.0834 1.6248 0.9304 C 0 0 0 0 0 0 -2.3534 0.3007 0.5224 C 0 0 0 0 0 0 -1.4544 -0.6924 0.6570 N 0 0 0 0 0 0 -0.1428 -0.8410 0.4465 C 0 0 0 0 0 0 0.4038 -2.1361 0.4462 C 0 0 0 0 0 0 1.7865 -2.2886 0.2230 C 0 0 0 0 0 0 2.5827 -1.1482 0.0020 C 0 0 0 0 0 0 1.9249 0.1151 0.0152 C 0 0 0 0 0 0 0.5974 0.2614 0.2392 N 0 0 0 0 0 0 2.7683 1.2216 -0.2178 C 0 0 0 0 0 0 4.0928 1.1080 -0.4128 N 0 0 0 0 0 0 4.5720 -0.1262 -0.3936 C 0 0 0 0 0 0 3.9105 -1.2561 -0.2090 N 0 0 0 0 0 0 5.9058 -0.2545 -0.5903 N 0 0 0 0 0 0 2.2647 2.4624 -0.2406 N 0 0 0 0 0 0 -5.8933 -1.5328 -0.2722 H 0 0 0 0 0 0 -5.0539 -2.7769 -1.1902 H 0 0 0 0 0 0 -5.2263 -1.1688 -1.8827 H 0 0 0 0 0 0 -5.5719 0.7696 -0.5666 H 0 0 0 0 0 0 -5.0675 3.0708 0.1196 H 0 0 0 0 0 0 -2.8464 3.6378 1.0906 H 0 0 0 0 0 0 -1.1262 1.8788 1.3605 H 0 0 0 0 0 0 -1.9517 -1.5661 0.5768 H 0 0 0 0 0 0 -0.2119 -3.0048 0.6201 H 0 0 0 0 0 0 2.2432 -3.2660 0.2218 H 0 0 0 0 0 0 6.2450 -1.1745 -0.8154 H 0 0 0 0 0 0 6.3875 0.5455 -0.9657 H 0 0 0 0 0 0 2.8798 3.2389 -0.0678 H 0 0 0 0 0 0 1.3083 2.5281 0.0816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814934 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -131.114 > 7.81509e-05 > 1 $$$$ ZINC00023462 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.9494 -2.4287 1.9200 C 0 0 0 0 0 0 -2.5472 -1.1206 1.5422 O 0 0 0 0 0 0 -3.1353 -0.5455 0.4346 C 0 0 0 0 0 0 -4.1069 -1.2012 -0.3637 C 0 0 0 0 0 0 -4.6620 -0.5624 -1.4886 C 0 0 0 0 0 0 -4.2553 0.7384 -1.8329 C 0 0 0 0 0 0 -3.2933 1.3995 -1.0489 C 0 0 0 0 0 0 -2.7333 0.7660 0.0806 C 0 0 0 0 0 0 -1.6927 1.5155 0.9013 C 0 0 0 0 0 0 -0.2793 1.4590 0.2858 C 0 0 1 0 0 0 0.7033 2.3571 1.0583 C 0 0 0 0 0 0 2.0843 2.4031 0.3892 C 0 0 0 0 0 0 2.6138 1.0225 0.0545 C 0 0 0 0 0 0 1.7580 -0.0922 -0.0514 C 0 0 0 0 0 0 2.3867 -1.3055 -0.3679 C 0 0 0 0 0 0 3.7064 -1.4013 -0.5613 N 0 0 0 0 0 0 4.3935 -0.2796 -0.4323 C 0 0 0 0 0 0 3.9397 0.9248 -0.1449 N 0 0 0 0 0 0 5.7325 -0.3707 -0.6291 N 0 0 0 0 0 0 1.6985 -2.4410 -0.4901 N 0 0 0 0 0 0 0.2536 0.0127 0.1783 C 0 0 0 0 0 0 -4.0130 -2.4656 2.1595 H 0 0 0 0 0 0 -2.7275 -3.1555 1.1375 H 0 0 0 0 0 0 -2.4007 -2.7289 2.8127 H 0 0 0 0 0 0 -4.4455 -2.2000 -0.1365 H 0 0 0 0 0 0 -5.4007 -1.0730 -2.0891 H 0 0 0 0 0 0 -4.6800 1.2286 -2.6971 H 0 0 0 0 0 0 -2.9830 2.3984 -1.3189 H 0 0 0 0 0 0 -1.6751 1.1367 1.9238 H 0 0 0 0 0 0 -2.0171 2.5534 0.9835 H 0 0 0 0 0 0 -0.3424 1.8618 -0.7268 H 0 0 0 0 0 0 0.3113 3.3697 1.1532 H 0 0 0 0 0 0 0.8141 1.9694 2.0719 H 0 0 0 0 0 0 2.0298 2.9725 -0.5388 H 0 0 0 0 0 0 2.7959 2.9199 1.0342 H 0 0 0 0 0 0 6.2098 0.4975 -0.7988 H 0 0 0 0 0 0 6.0496 -1.1966 -1.1064 H 0 0 0 0 0 0 2.2189 -3.3014 -0.5449 H 0 0 0 0 0 0 0.7489 -2.4886 -0.1609 H 0 0 0 0 0 0 0.0369 -0.5255 1.1019 H 0 0 0 0 0 0 -0.2722 -0.5139 -0.6196 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC00023462 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 10_S_9_21_11_31 > -138.728 > 0.000108093 > 1 $$$$ ZINC03814895 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.5351 2.3861 -0.4063 C 0 0 0 0 0 0 -4.4731 1.6282 -0.9664 O 0 0 0 0 0 0 -3.9750 0.5709 -0.2370 C 0 0 0 0 0 0 -4.4452 0.1926 1.0452 C 0 0 0 0 0 0 -3.8710 -0.9029 1.7191 C 0 0 0 0 0 0 -2.8239 -1.6308 1.1246 C 0 0 0 0 0 0 -2.3473 -1.2642 -0.1496 C 0 0 0 0 0 0 -2.9276 -0.1681 -0.8220 C 0 0 0 0 0 0 -1.2083 -2.0396 -0.7888 C 0 0 0 0 0 0 0.1718 -1.6933 -0.1926 C 0 0 1 0 0 0 1.2877 -2.5232 -0.8520 C 0 0 0 0 0 0 2.6515 -2.2759 -0.1925 C 0 0 0 0 0 0 2.9652 -0.8000 -0.0469 C 0 0 0 0 0 0 1.9504 0.1779 -0.0724 C 0 0 0 0 0 0 2.3883 1.5025 0.0779 C 0 0 0 0 0 0 3.6778 1.8184 0.2376 N 0 0 0 0 0 0 4.5267 0.8055 0.2412 C 0 0 0 0 0 0 4.2603 -0.4801 0.1177 N 0 0 0 0 0 0 5.8360 1.1208 0.4037 N 0 0 0 0 0 0 1.5373 2.5292 0.0683 N 0 0 0 0 0 0 0.4799 -0.1798 -0.2634 C 0 0 0 0 0 0 -6.4175 1.7685 -0.2332 H 0 0 0 0 0 0 -5.8180 3.1769 -1.1010 H 0 0 0 0 0 0 -5.2358 2.8608 0.5291 H 0 0 0 0 0 0 -5.2447 0.7268 1.5347 H 0 0 0 0 0 0 -4.2346 -1.1840 2.6967 H 0 0 0 0 0 0 -2.3864 -2.4673 1.6506 H 0 0 0 0 0 0 -2.5670 0.1206 -1.7985 H 0 0 0 0 0 0 -1.4098 -3.1050 -0.6694 H 0 0 0 0 0 0 -1.2074 -1.8537 -1.8638 H 0 0 0 0 0 0 0.1543 -1.9701 0.8632 H 0 0 0 0 0 0 1.0530 -3.5870 -0.8146 H 0 0 0 0 0 0 1.3525 -2.2551 -1.9074 H 0 0 0 0 0 0 3.4398 -2.7611 -0.7691 H 0 0 0 0 0 0 2.6707 -2.7204 0.8028 H 0 0 0 0 0 0 6.4397 0.3637 0.6733 H 0 0 0 0 0 0 6.0248 2.0406 0.7626 H 0 0 0 0 0 0 0.5725 2.4021 -0.1878 H 0 0 0 0 0 0 1.9107 3.4645 0.0533 H 0 0 0 0 0 0 0.1834 0.2087 -1.2386 H 0 0 0 0 0 0 -0.1183 0.3519 0.4785 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814895 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_21_9_11_31 > -137.199 > 5.59276e-05 > 1 $$$$ ZINC03814896 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -6.1601 1.4584 1.3294 C 0 0 0 0 0 0 -5.4814 1.4217 0.0828 O 0 0 0 0 0 0 -4.4293 0.5436 -0.0583 C 0 0 0 0 0 0 -3.7777 0.5255 -1.3072 C 0 0 0 0 0 0 -2.6911 -0.3380 -1.5431 C 0 0 0 0 0 0 -2.2388 -1.2000 -0.5237 C 0 0 0 0 0 0 -2.8851 -1.1914 0.7286 C 0 0 0 0 0 0 -3.9722 -0.3267 0.9625 C 0 0 0 0 0 0 -1.0591 -2.1255 -0.7668 C 0 0 0 0 0 0 0.2369 -1.6527 -0.0764 C 0 0 1 0 0 0 1.3952 -2.6332 -0.3328 C 0 0 0 0 0 0 2.6606 -2.2395 0.4417 C 0 0 0 0 0 0 3.0195 -0.7780 0.2595 C 0 0 0 0 0 0 2.0656 0.1711 -0.1600 C 0 0 0 0 0 0 2.5413 1.4852 -0.2874 C 0 0 0 0 0 0 3.8084 1.8188 -0.0205 N 0 0 0 0 0 0 4.5998 0.8318 0.3616 C 0 0 0 0 0 0 4.2920 -0.4396 0.5292 N 0 0 0 0 0 0 5.8864 1.1650 0.6335 N 0 0 0 0 0 0 1.7505 2.4831 -0.6841 N 0 0 0 0 0 0 0.6227 -0.2098 -0.4758 C 0 0 0 0 0 0 -6.6129 0.4944 1.5652 H 0 0 0 0 0 0 -5.4908 1.7522 2.1391 H 0 0 0 0 0 0 -6.9615 2.1954 1.2809 H 0 0 0 0 0 0 -4.1184 1.1841 -2.0926 H 0 0 0 0 0 0 -2.2070 -0.3304 -2.5089 H 0 0 0 0 0 0 -2.5471 -1.8469 1.5180 H 0 0 0 0 0 0 -4.4380 -0.3501 1.9353 H 0 0 0 0 0 0 -0.8946 -2.2223 -1.8410 H 0 0 0 0 0 0 -1.3279 -3.1220 -0.4139 H 0 0 0 0 0 0 0.0566 -1.6523 1.0001 H 0 0 0 0 0 0 1.6230 -2.6420 -1.3996 H 0 0 0 0 0 0 1.1077 -3.6506 -0.0671 H 0 0 0 0 0 0 3.4996 -2.8625 0.1295 H 0 0 0 0 0 0 2.5165 -2.4171 1.5075 H 0 0 0 0 0 0 6.0732 2.1444 0.7620 H 0 0 0 0 0 0 6.4153 0.4949 1.1639 H 0 0 0 0 0 0 2.1098 3.4237 -0.6575 H 0 0 0 0 0 0 0.7551 2.3597 -0.7616 H 0 0 0 0 0 0 -0.0513 0.4976 0.0098 H 0 0 0 0 0 0 0.4892 -0.0786 -1.5506 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814896 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_21_9_11_31 > -138.167 > 6.87931e-05 > 1 $$$$ ZINC03814942 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.2921 2.4787 0.8099 C 0 0 0 0 0 0 -4.7914 1.8399 -0.3553 O 0 0 0 0 0 0 -3.9095 0.7943 -0.1951 C 0 0 0 0 0 0 -3.4210 0.1884 -1.3704 C 0 0 0 0 0 0 -2.5111 -0.8841 -1.3047 C 0 0 0 0 0 0 -2.0770 -1.3588 -0.0529 C 0 0 0 0 0 0 -2.5644 -0.7708 1.1297 C 0 0 0 0 0 0 -3.4738 0.3028 1.0615 C 0 0 0 0 0 0 -0.9276 -2.6982 0.0339 S 0 0 0 0 0 0 0.6491 -1.8977 0.0601 C 0 0 0 0 0 0 1.8257 -2.6650 0.0918 C 0 0 0 0 0 0 3.0658 -1.9949 0.1106 C 0 0 0 0 0 0 3.0922 -0.5851 0.0999 C 0 0 0 0 0 0 1.8365 0.0902 0.0736 C 0 0 0 0 0 0 0.6444 -0.5526 0.0487 N 0 0 0 0 0 0 1.9232 1.4990 0.0665 C 0 0 0 0 0 0 3.0915 2.1620 0.0679 N 0 0 0 0 0 0 4.1805 1.4092 0.0992 C 0 0 0 0 0 0 4.2596 0.0891 0.1098 N 0 0 0 0 0 0 5.3645 2.0664 0.1106 N 0 0 0 0 0 0 0.8108 2.2452 0.0438 N 0 0 0 0 0 0 -5.8569 1.7845 1.4336 H 0 0 0 0 0 0 -4.4878 2.9223 1.3983 H 0 0 0 0 0 0 -5.9676 3.2824 0.5173 H 0 0 0 0 0 0 -3.7483 0.5537 -2.3326 H 0 0 0 0 0 0 -2.1417 -1.3358 -2.2133 H 0 0 0 0 0 0 -2.2318 -1.1363 2.0898 H 0 0 0 0 0 0 -3.8194 0.7325 1.9887 H 0 0 0 0 0 0 1.7702 -3.7429 0.1002 H 0 0 0 0 0 0 3.9937 -2.5458 0.1328 H 0 0 0 0 0 0 5.3519 3.0502 -0.1018 H 0 0 0 0 0 0 6.1955 1.5314 -0.0776 H 0 0 0 0 0 0 -0.0520 1.7441 -0.1242 H 0 0 0 0 0 0 0.8632 3.2128 -0.2255 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814942 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -98.0515 > 6.51724e-05 > 1 $$$$ ZINC03814941 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.1215 -1.0856 3.0204 C 0 0 0 0 0 0 -2.6546 -1.1100 1.6800 O 0 0 0 0 0 0 -2.9882 -0.0588 0.8497 C 0 0 0 0 0 0 -3.7406 1.0677 1.2704 C 0 0 0 0 0 0 -4.0382 2.1091 0.3692 C 0 0 0 0 0 0 -3.5896 2.0420 -0.9626 C 0 0 0 0 0 0 -2.8430 0.9300 -1.3923 C 0 0 0 0 0 0 -2.5454 -0.1120 -0.4926 C 0 0 0 0 0 0 -1.6021 -1.4882 -1.0636 S 0 0 0 0 0 0 -0.0173 -1.0294 -0.4711 C 0 0 0 0 0 0 0.4469 -1.4710 0.7783 C 0 0 0 0 0 0 1.7284 -1.0624 1.1968 C 0 0 0 0 0 0 2.4995 -0.2349 0.3546 C 0 0 0 0 0 0 1.9264 0.1420 -0.8971 C 0 0 0 0 0 0 0.6910 -0.2442 -1.3014 N 0 0 0 0 0 0 2.7482 0.9666 -1.6954 C 0 0 0 0 0 0 3.9643 1.3869 -1.3099 N 0 0 0 0 0 0 4.3688 0.9649 -0.1220 C 0 0 0 0 0 0 3.7263 0.1819 0.7277 N 0 0 0 0 0 0 5.5934 1.3822 0.2778 N 0 0 0 0 0 0 2.3266 1.3817 -2.8970 N 0 0 0 0 0 0 -4.2113 -1.0644 3.0633 H 0 0 0 0 0 0 -2.7197 -0.2314 3.5670 H 0 0 0 0 0 0 -2.7899 -1.9889 3.5322 H 0 0 0 0 0 0 -4.1020 1.1598 2.2827 H 0 0 0 0 0 0 -4.6118 2.9624 0.7018 H 0 0 0 0 0 0 -3.8163 2.8408 -1.6540 H 0 0 0 0 0 0 -2.4931 0.8737 -2.4128 H 0 0 0 0 0 0 -0.1792 -2.0986 1.3946 H 0 0 0 0 0 0 2.1242 -1.3712 2.1520 H 0 0 0 0 0 0 6.0112 0.8898 1.0493 H 0 0 0 0 0 0 6.1934 1.7705 -0.4310 H 0 0 0 0 0 0 2.7636 2.1796 -3.3260 H 0 0 0 0 0 0 1.3532 1.1978 -3.0998 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814941 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -97.3809 > 0.000120631 > 1 $$$$ ZINC03814937 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.2328 -3.2712 -0.2869 C 0 0 0 0 0 0 0.8768 -1.8747 -0.0377 N 0 0 0 0 0 0 1.9351 -1.0415 0.0706 C 0 0 0 0 0 0 2.6821 -0.6827 -1.0703 C 0 0 0 0 0 0 3.7933 0.1748 -0.9539 C 0 0 0 0 0 0 4.1770 0.6826 0.3123 C 0 0 0 0 0 0 3.4286 0.3134 1.4475 C 0 0 0 0 0 0 2.3170 -0.5426 1.3320 C 0 0 0 0 0 0 5.2469 1.5249 0.5189 O 0 0 0 0 0 0 6.0033 1.9361 -0.6104 C 0 0 0 0 0 0 -0.4298 -1.5189 0.0163 C 0 0 0 0 0 0 -1.4506 -2.4628 0.2667 C 0 0 0 0 0 0 -2.7907 -2.0302 0.3169 C 0 0 0 0 0 0 -3.0889 -0.6694 0.1171 C 0 0 0 0 0 0 -1.9920 0.2023 -0.1311 C 0 0 0 0 0 0 -0.7053 -0.2139 -0.1728 N 0 0 0 0 0 0 -2.3436 1.5546 -0.3243 C 0 0 0 0 0 0 -3.6095 2.0004 -0.2594 N 0 0 0 0 0 0 -4.5306 1.0802 -0.0177 C 0 0 0 0 0 0 -4.3588 -0.2181 0.1663 N 0 0 0 0 0 0 -5.8109 1.5164 0.0488 N 0 0 0 0 0 0 -1.3974 2.4696 -0.5716 N 0 0 0 0 0 0 1.0499 -3.8751 0.6023 H 0 0 0 0 0 0 2.2863 -3.3862 -0.5476 H 0 0 0 0 0 0 0.6472 -3.6786 -1.1122 H 0 0 0 0 0 0 2.3954 -1.0575 -2.0416 H 0 0 0 0 0 0 4.3322 0.4284 -1.8531 H 0 0 0 0 0 0 3.7108 0.6939 2.4177 H 0 0 0 0 0 0 1.7546 -0.8112 2.2138 H 0 0 0 0 0 0 6.8004 2.6045 -0.2852 H 0 0 0 0 0 0 6.4697 1.0853 -1.1089 H 0 0 0 0 0 0 5.3869 2.4821 -1.3259 H 0 0 0 0 0 0 -1.2290 -3.5038 0.4343 H 0 0 0 0 0 0 -3.5907 -2.7272 0.5124 H 0 0 0 0 0 0 -5.9962 2.4362 -0.3155 H 0 0 0 0 0 0 -6.5328 0.8179 -0.0066 H 0 0 0 0 0 0 -0.4556 2.1327 -0.4159 H 0 0 0 0 0 0 -1.5937 3.4301 -0.3478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814937 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -116.477 > 8.18426e-05 > 1 $$$$ ZINC00007330 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -5.7556 -0.8237 2.3660 C 0 0 0 0 0 0 -4.7029 -1.3835 1.5949 O 0 0 0 0 0 0 -3.9931 -0.5483 0.7606 C 0 0 0 0 0 0 -4.2482 0.8347 0.6087 C 0 0 0 0 0 0 -3.4680 1.6121 -0.2682 C 0 0 0 0 0 0 -2.4150 1.0282 -1.0147 C 0 0 0 0 0 0 -2.1620 -0.3555 -0.8634 C 0 0 0 0 0 0 -2.9481 -1.1268 0.0176 C 0 0 0 0 0 0 -1.0427 -1.0386 -1.6369 C 0 0 0 0 0 0 0.2427 -1.2234 -0.8043 C 0 0 1 0 0 0 1.2821 -2.0700 -1.5606 C 0 0 0 0 0 0 2.5193 -2.3604 -0.6993 C 0 0 0 0 0 0 3.0749 -1.1122 -0.0424 C 0 0 0 0 0 0 2.2906 0.0465 0.1261 C 0 0 0 0 0 0 2.9357 1.1241 0.7504 C 0 0 0 0 0 0 4.2060 1.0595 1.1630 N 0 0 0 0 0 0 4.8281 -0.0860 0.9442 C 0 0 0 0 0 0 4.3506 -1.1766 0.3769 N 0 0 0 0 0 0 6.1166 -0.1579 1.3622 N 0 0 0 0 0 0 2.3147 2.2846 0.9644 N 0 0 0 0 0 0 0.8442 0.1260 -0.3520 C 0 0 0 0 0 0 -1.6104 1.7386 -1.8811 O 0 0 0 0 0 0 -1.8613 3.1250 -2.0561 C 0 0 0 0 0 0 -6.5357 -0.4036 1.7297 H 0 0 0 0 0 0 -5.3867 -0.0530 3.0441 H 0 0 0 0 0 0 -6.2116 -1.6055 2.9732 H 0 0 0 0 0 0 -5.0379 1.3262 1.1551 H 0 0 0 0 0 0 -3.7010 2.6623 -0.3470 H 0 0 0 0 0 0 -2.7486 -2.1821 0.1318 H 0 0 0 0 0 0 -1.4108 -2.0110 -1.9661 H 0 0 0 0 0 0 -0.8250 -0.4871 -2.5522 H 0 0 0 0 0 0 -0.0221 -1.7835 0.0945 H 0 0 0 0 0 0 0.8455 -3.0100 -1.8982 H 0 0 0 0 0 0 1.5929 -1.5309 -2.4565 H 0 0 0 0 0 0 3.2953 -2.8301 -1.3049 H 0 0 0 0 0 0 2.2656 -3.0675 0.0907 H 0 0 0 0 0 0 6.4974 -1.0843 1.4465 H 0 0 0 0 0 0 6.4009 0.5420 2.0254 H 0 0 0 0 0 0 1.4449 2.4784 0.4975 H 0 0 0 0 0 0 2.8771 3.0695 1.2503 H 0 0 0 0 0 0 0.8251 0.8310 -1.1841 H 0 0 0 0 0 0 0.2255 0.5577 0.4362 H 0 0 0 0 0 0 -2.8631 3.3027 -2.4495 H 0 0 0 0 0 0 -1.7349 3.6740 -1.1221 H 0 0 0 0 0 0 -1.1492 3.5305 -2.7747 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC00007330 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 10_S_9_21_11_32 > -139.519 > 0.000119557 > 1 $$$$ ZINC00023463 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.7456 -0.3040 2.1926 C 0 0 0 0 0 0 5.1037 -0.7750 1.0178 O 0 0 0 0 0 0 4.0309 -0.0625 0.5224 C 0 0 0 0 0 0 3.5244 1.1141 1.1289 C 0 0 0 0 0 0 2.4233 1.7897 0.5730 C 0 0 0 0 0 0 1.8128 1.3015 -0.5968 C 0 0 0 0 0 0 2.3136 0.1346 -1.2083 C 0 0 0 0 0 0 3.4208 -0.5559 -0.6544 C 0 0 0 0 0 0 3.9519 -1.7068 -1.1998 O 0 0 0 0 0 0 3.3705 -2.2270 -2.3854 C 0 0 0 0 0 0 0.6127 2.0227 -1.1862 C 0 0 0 0 0 0 -0.7005 1.7311 -0.4307 C 0 0 1 0 0 0 -1.8824 2.4977 -1.0506 C 0 0 0 0 0 0 -3.1742 2.3088 -0.2433 C 0 0 0 0 0 0 -3.4598 0.8509 0.0577 C 0 0 0 0 0 0 -2.4421 -0.1238 0.0252 C 0 0 0 0 0 0 -2.8535 -1.4322 0.3221 C 0 0 0 0 0 0 -4.1203 -1.7350 0.6243 N 0 0 0 0 0 0 -4.9755 -0.7273 0.6162 C 0 0 0 0 0 0 -4.7319 0.5441 0.3642 N 0 0 0 0 0 0 -6.2621 -1.0293 0.9218 N 0 0 0 0 0 0 -1.9979 -2.4551 0.3200 N 0 0 0 0 0 0 -0.9997 0.2172 -0.3338 C 0 0 0 0 0 0 6.5684 -0.9731 2.4440 H 0 0 0 0 0 0 6.1646 0.6923 2.0460 H 0 0 0 0 0 0 5.0617 -0.2897 3.0422 H 0 0 0 0 0 0 3.9633 1.5195 2.0268 H 0 0 0 0 0 0 2.0474 2.6824 1.0518 H 0 0 0 0 0 0 1.8271 -0.2213 -2.1027 H 0 0 0 0 0 0 3.9076 -3.1277 -2.6825 H 0 0 0 0 0 0 3.4402 -1.5155 -3.2092 H 0 0 0 0 0 0 2.3266 -2.5027 -2.2301 H 0 0 0 0 0 0 0.8174 3.0942 -1.1785 H 0 0 0 0 0 0 0.5078 1.7464 -2.2364 H 0 0 0 0 0 0 -0.5836 2.1026 0.5891 H 0 0 0 0 0 0 -1.6555 3.5610 -1.1304 H 0 0 0 0 0 0 -2.0459 2.1366 -2.0669 H 0 0 0 0 0 0 -3.1017 2.8378 0.7071 H 0 0 0 0 0 0 -4.0184 2.7422 -0.7810 H 0 0 0 0 0 0 -6.8532 -0.2553 1.1702 H 0 0 0 0 0 0 -6.4177 -1.9212 1.3586 H 0 0 0 0 0 0 -2.3209 -3.3355 0.6878 H 0 0 0 0 0 0 -1.0061 -2.2866 0.3259 H 0 0 0 0 0 0 -0.7935 -0.2598 -1.2930 H 0 0 0 0 0 0 -0.3292 -0.2436 0.3932 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC00023463 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 12_R_23_11_13_35 > -131.904 > 5.76852e-05 > 1 $$$$ ZINC03814897 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.1962 -1.7507 -1.8463 C 0 0 0 0 0 0 2.0987 -2.2871 -1.1460 C 0 0 0 0 0 0 1.7106 -1.7342 0.0918 C 0 0 0 0 0 0 2.4292 -0.6416 0.6227 C 0 0 0 0 0 0 3.5256 -0.0935 -0.0763 C 0 0 0 0 0 0 3.9077 -0.6577 -1.3133 C 0 0 0 0 0 0 4.2780 1.0899 0.5165 C 0 0 0 0 0 0 4.9762 0.6832 1.5759 F 0 0 0 0 0 0 5.1162 1.6351 -0.3661 F 0 0 0 0 0 0 3.4104 2.0240 0.9078 F 0 0 0 0 0 0 0.5206 -2.3068 0.8424 C 0 0 0 0 0 0 -0.8361 -1.8548 0.2639 C 0 0 1 0 0 0 -2.0080 -2.5094 1.0171 C 0 0 0 0 0 0 -3.3616 -2.1650 0.3806 C 0 0 0 0 0 0 -3.5223 -0.6788 0.1292 C 0 0 0 0 0 0 -2.4097 0.1836 0.0533 C 0 0 0 0 0 0 -2.7115 1.5329 -0.1882 C 0 0 0 0 0 0 -3.9652 1.9718 -0.3402 N 0 0 0 0 0 0 -4.9157 1.0586 -0.2444 C 0 0 0 0 0 0 -4.7812 -0.2352 -0.0273 N 0 0 0 0 0 0 -6.1892 1.4994 -0.3976 N 0 0 0 0 0 0 -1.7588 2.4615 -0.2792 N 0 0 0 0 0 0 -0.9795 -0.3156 0.2317 C 0 0 0 0 0 0 3.4922 -2.1765 -2.7944 H 0 0 0 0 0 0 1.5550 -3.1230 -1.5635 H 0 0 0 0 0 0 2.1438 -0.2071 1.5698 H 0 0 0 0 0 0 4.7485 -0.2510 -1.8560 H 0 0 0 0 0 0 0.5921 -3.3952 0.8172 H 0 0 0 0 0 0 0.5896 -2.0274 1.8949 H 0 0 0 0 0 0 -0.8896 -2.2072 -0.7679 H 0 0 0 0 0 0 -1.8891 -3.5924 1.0540 H 0 0 0 0 0 0 -2.0052 -2.1602 2.0505 H 0 0 0 0 0 0 -4.1749 -2.5172 1.0163 H 0 0 0 0 0 0 -3.4657 -2.6778 -0.5758 H 0 0 0 0 0 0 -6.8787 0.7941 -0.5908 H 0 0 0 0 0 0 -6.2931 2.4055 -0.8207 H 0 0 0 0 0 0 -0.8170 2.2618 0.0116 H 0 0 0 0 0 0 -2.0437 3.4276 -0.3029 H 0 0 0 0 0 0 -0.6115 0.1066 1.1677 H 0 0 0 0 0 0 -0.3555 0.0956 -0.5635 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814897 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 12_R_23_11_13_30 > -131.443 > 8.60352e-05 > 1 $$$$ ZINC03814943 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -4.8711 -2.2167 -1.7682 C 0 0 0 0 0 0 -4.4606 -1.6821 -0.5192 O 0 0 0 0 0 0 -3.5517 -0.6445 -0.5131 C 0 0 0 0 0 0 -3.0140 -0.0680 -1.6917 C 0 0 0 0 0 0 -2.0850 0.9850 -1.6128 C 0 0 0 0 0 0 -1.6820 1.4695 -0.3567 C 0 0 0 0 0 0 -2.2175 0.9137 0.8199 C 0 0 0 0 0 0 -3.1518 -0.1500 0.7512 C 0 0 0 0 0 0 -3.7066 -0.7505 1.8631 O 0 0 0 0 0 0 -3.3122 -0.2927 3.1475 C 0 0 0 0 0 0 -0.5012 2.7812 -0.2557 S 0 0 0 0 0 0 1.0509 1.9389 -0.1590 C 0 0 0 0 0 0 2.2452 2.6735 -0.0725 C 0 0 0 0 0 0 3.4636 1.9690 0.0098 C 0 0 0 0 0 0 3.4512 0.5590 0.0015 C 0 0 0 0 0 0 2.1806 -0.0813 -0.0949 C 0 0 0 0 0 0 1.0088 0.5945 -0.1680 N 0 0 0 0 0 0 2.2290 -1.4920 -0.1028 C 0 0 0 0 0 0 3.3745 -2.1869 -0.0078 N 0 0 0 0 0 0 4.4807 -1.4645 0.0811 C 0 0 0 0 0 0 4.5964 -0.1472 0.0846 N 0 0 0 0 0 0 5.6417 -2.1545 0.1789 N 0 0 0 0 0 0 1.1008 -2.2082 -0.1986 N 0 0 0 0 0 0 -4.0270 -2.6286 -2.3229 H 0 0 0 0 0 0 -5.3748 -1.4652 -2.3776 H 0 0 0 0 0 0 -5.5784 -3.0279 -1.5957 H 0 0 0 0 0 0 -3.2954 -0.4182 -2.6721 H 0 0 0 0 0 0 -1.6744 1.4132 -2.5152 H 0 0 0 0 0 0 -1.8853 1.3140 1.7643 H 0 0 0 0 0 0 -3.8324 -0.8722 3.9100 H 0 0 0 0 0 0 -2.2412 -0.4254 3.3068 H 0 0 0 0 0 0 -3.5744 0.7557 3.2950 H 0 0 0 0 0 0 2.2198 3.7526 -0.0677 H 0 0 0 0 0 0 4.4041 2.4938 0.0810 H 0 0 0 0 0 0 5.6108 -3.1342 -0.0505 H 0 0 0 0 0 0 6.4927 -1.6434 0.0151 H 0 0 0 0 0 0 0.2430 -1.6838 -0.0865 H 0 0 0 0 0 0 1.1061 -3.1712 0.0923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814943 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -91.2411 > 0.000100862 > 1 $$$$ ZINC00000640 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.7035 1.9768 -1.9823 C 0 0 0 0 0 0 1.5804 0.9196 -0.8831 C 0 0 0 0 0 0 0.3248 0.7045 -0.2634 C 0 0 0 0 0 0 0.2761 -0.1950 0.8144 C 0 0 0 0 0 0 1.3355 -0.8734 1.2684 N 0 0 0 0 0 0 2.5217 -0.7207 0.6617 C 0 0 0 0 0 0 2.6949 0.1476 -0.4267 C 0 0 0 0 0 0 4.0061 0.1659 -0.9682 C 0 0 0 0 0 0 5.0026 -0.5574 -0.4610 N 0 0 0 0 0 0 4.6982 -1.3131 0.5698 C 0 0 0 0 0 0 3.5364 -1.4454 1.1600 N 0 0 0 0 0 0 5.7166 -2.0570 1.0840 N 0 0 0 0 0 0 4.3940 0.8674 -2.0400 N 0 0 0 0 0 0 -0.9487 1.4305 -0.7111 C 0 0 0 0 0 0 -2.2553 0.7884 -0.2620 C 0 0 0 0 0 0 -2.7612 -0.3059 -0.9935 C 0 0 0 0 0 0 -3.9595 -0.9411 -0.6205 C 0 0 0 0 0 0 -4.6579 -0.4604 0.5120 C 0 0 0 0 0 0 -4.1578 0.6294 1.2498 C 0 0 0 0 0 0 -2.9494 1.2662 0.8740 C 0 0 0 0 0 0 -2.4001 2.3273 1.5624 O 0 0 0 0 0 0 -3.0409 2.7681 2.7505 C 0 0 0 0 0 0 -4.3721 -2.0009 -1.3973 O 0 0 0 0 0 0 -5.5591 -2.6842 -1.0226 C 0 0 0 0 0 0 2.5591 2.6262 -1.7971 H 0 0 0 0 0 0 1.8103 1.5061 -2.9596 H 0 0 0 0 0 0 0.8549 2.6552 -2.0356 H 0 0 0 0 0 0 -0.6406 -0.3856 1.3520 H 0 0 0 0 0 0 5.5660 -2.4711 1.9893 H 0 0 0 0 0 0 6.6523 -1.8077 0.8110 H 0 0 0 0 0 0 3.7088 1.1563 -2.7164 H 0 0 0 0 0 0 5.3060 0.6364 -2.4048 H 0 0 0 0 0 0 -0.9820 1.4610 -1.8002 H 0 0 0 0 0 0 -0.9028 2.4674 -0.3766 H 0 0 0 0 0 0 -2.2205 -0.6718 -1.8542 H 0 0 0 0 0 0 -5.5816 -0.9120 0.8387 H 0 0 0 0 0 0 -4.7254 0.9567 2.1067 H 0 0 0 0 0 0 -3.0966 1.9712 3.4933 H 0 0 0 0 0 0 -2.4656 3.5845 3.1869 H 0 0 0 0 0 0 -4.0439 3.1450 2.5460 H 0 0 0 0 0 0 -5.7396 -3.5009 -1.7214 H 0 0 0 0 0 0 -5.4719 -3.1173 -0.0252 H 0 0 0 0 0 0 -6.4265 -2.0238 -1.0565 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC00000640 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -141.947 > 0.000118525 > 1 $$$$ ZINC00007519 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.5524 -1.2797 -2.1328 C 0 0 0 0 0 0 -0.4991 -0.4446 -0.9297 N 0 0 0 0 0 0 -1.6947 0.0585 -0.5589 C 0 0 0 0 0 0 -2.0209 1.3931 -0.8616 C 0 0 0 0 0 0 -3.2693 1.9177 -0.4830 C 0 0 0 0 0 0 -4.2129 1.1107 0.2005 C 0 0 0 0 0 0 -3.8928 -0.2346 0.4990 C 0 0 0 0 0 0 -2.6316 -0.7532 0.1117 C 0 0 0 0 0 0 -4.8504 -0.9734 1.1641 O 0 0 0 0 0 0 -4.5672 -2.3301 1.4710 C 0 0 0 0 0 0 -5.4528 1.5625 0.6020 O 0 0 0 0 0 0 -5.8154 2.9025 0.3061 C 0 0 0 0 0 0 0.6858 -0.2669 -0.2933 C 0 0 0 0 0 0 0.7417 0.3778 0.9609 C 0 0 0 0 0 0 1.9867 0.5450 1.5977 C 0 0 0 0 0 0 3.1528 0.0640 0.9746 C 0 0 0 0 0 0 2.9948 -0.5789 -0.2856 C 0 0 0 0 0 0 1.7973 -0.7334 -0.8991 N 0 0 0 0 0 0 4.1948 -1.0447 -0.8637 C 0 0 0 0 0 0 5.3987 -0.8820 -0.2905 N 0 0 0 0 0 0 5.3985 -0.2626 0.8799 C 0 0 0 0 0 0 4.3630 0.2122 1.5510 N 0 0 0 0 0 0 6.6060 -0.0922 1.4688 N 0 0 0 0 0 0 4.1771 -1.6718 -2.0472 N 0 0 0 0 0 0 -1.5678 -1.3929 -2.5159 H 0 0 0 0 0 0 0.0526 -0.8403 -2.9269 H 0 0 0 0 0 0 -0.1634 -2.2770 -1.9226 H 0 0 0 0 0 0 -1.3126 2.0186 -1.3857 H 0 0 0 0 0 0 -3.4791 2.9458 -0.7316 H 0 0 0 0 0 0 -2.3566 -1.7744 0.3233 H 0 0 0 0 0 0 -3.7035 -2.4179 2.1313 H 0 0 0 0 0 0 -5.4218 -2.7667 1.9877 H 0 0 0 0 0 0 -4.3948 -2.9160 0.5672 H 0 0 0 0 0 0 -5.1422 3.6135 0.7868 H 0 0 0 0 0 0 -5.8284 3.0842 -0.7694 H 0 0 0 0 0 0 -6.8197 3.0936 0.6839 H 0 0 0 0 0 0 -0.1539 0.7422 1.4397 H 0 0 0 0 0 0 2.0567 1.0371 2.5553 H 0 0 0 0 0 0 7.3687 -0.6409 1.1080 H 0 0 0 0 0 0 6.6054 0.1556 2.4439 H 0 0 0 0 0 0 3.2975 -1.5980 -2.5403 H 0 0 0 0 0 0 5.0226 -1.6867 -2.5918 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC00007519 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -109.096 > 6.80163e-05 > 1 $$$$ ZINC03814938 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.8008 0.7766 2.3610 C 0 0 0 0 0 0 -0.8318 0.2522 0.9929 N 0 0 0 0 0 0 0.3371 -0.0329 0.3685 C 0 0 0 0 0 0 0.3572 -0.8187 -0.8042 C 0 0 0 0 0 0 1.5883 -1.1060 -1.4244 C 0 0 0 0 0 0 2.7785 -0.6124 -0.8596 C 0 0 0 0 0 0 2.6592 0.1547 0.3335 C 0 0 0 0 0 0 1.4745 0.4326 0.9268 N 0 0 0 0 0 0 3.8824 0.6211 0.8590 C 0 0 0 0 0 0 5.0705 0.3853 0.2775 N 0 0 0 0 0 0 5.0330 -0.3399 -0.8298 C 0 0 0 0 0 0 3.9757 -0.8586 -1.4305 N 0 0 0 0 0 0 6.2242 -0.5871 -1.4250 N 0 0 0 0 0 0 3.9010 1.3519 1.9813 N 0 0 0 0 0 0 -2.0717 0.1243 0.4656 C 0 0 0 0 0 0 -2.9592 -0.8370 0.9959 C 0 0 0 0 0 0 -4.2586 -0.9965 0.4789 C 0 0 0 0 0 0 -4.6695 -0.1678 -0.5916 C 0 0 0 0 0 0 -3.7932 0.7966 -1.1247 C 0 0 0 0 0 0 -2.4857 0.9569 -0.6037 C 0 0 0 0 0 0 -1.5829 1.8849 -1.0841 O 0 0 0 0 0 0 -1.9816 2.7346 -2.1481 C 0 0 0 0 0 0 -5.0496 -1.9636 1.0601 O 0 0 0 0 0 0 -6.3691 -2.1391 0.5653 C 0 0 0 0 0 0 -0.2326 0.1109 3.0121 H 0 0 0 0 0 0 -0.3228 1.7568 2.3775 H 0 0 0 0 0 0 -1.7977 0.8915 2.7884 H 0 0 0 0 0 0 -0.5581 -1.1948 -1.2323 H 0 0 0 0 0 0 1.6286 -1.6962 -2.3262 H 0 0 0 0 0 0 6.2427 -1.3219 -2.1118 H 0 0 0 0 0 0 7.0486 -0.4194 -0.8727 H 0 0 0 0 0 0 4.6818 1.9685 2.1275 H 0 0 0 0 0 0 2.9854 1.6797 2.2600 H 0 0 0 0 0 0 -2.6387 -1.4682 1.8116 H 0 0 0 0 0 0 -5.6552 -0.2501 -1.0230 H 0 0 0 0 0 0 -4.1529 1.4060 -1.9385 H 0 0 0 0 0 0 -1.1588 3.4039 -2.3988 H 0 0 0 0 0 0 -2.2259 2.1633 -3.0446 H 0 0 0 0 0 0 -2.8349 3.3530 -1.8666 H 0 0 0 0 0 0 -6.8617 -2.9315 1.1287 H 0 0 0 0 0 0 -6.9635 -1.2322 0.6841 H 0 0 0 0 0 0 -6.3652 -2.4351 -0.4845 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814938 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -111.708 > 7.25904e-05 > 1 $$$$ ZINC03814837 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.7622 1.8369 0.7981 C 0 0 0 0 0 0 1.3222 0.4142 0.8736 C 0 0 0 0 0 0 0.5928 -0.5834 1.5851 C 0 0 0 0 0 0 1.1066 -1.8891 1.6924 C 0 0 0 0 0 0 2.3327 -2.2206 1.1053 C 0 0 0 0 0 0 3.0712 -1.2694 0.3846 C 0 0 0 0 0 0 2.5663 0.0568 0.2507 C 0 0 0 0 0 0 3.4018 0.9073 -0.5274 C 0 0 0 0 0 0 4.5589 0.4999 -1.0624 N 0 0 0 0 0 0 4.9044 -0.7501 -0.8337 C 0 0 0 0 0 0 4.2371 -1.6588 -0.1617 N 0 0 0 0 0 0 6.0830 -1.1569 -1.3729 N 0 0 0 0 0 0 3.1291 2.1813 -0.8323 N 0 0 0 0 0 0 -0.7559 -0.3123 2.2530 C 0 0 0 0 0 0 -1.8955 -0.0785 1.2715 C 0 0 0 0 0 0 -2.8107 0.9701 1.4910 C 0 0 0 0 0 0 -3.8718 1.2042 0.5962 C 0 0 0 0 0 0 -4.0148 0.3633 -0.5363 C 0 0 0 0 0 0 -3.1058 -0.6998 -0.7681 C 0 0 0 0 0 0 -2.0541 -0.9093 0.1436 C 0 0 0 0 0 0 -3.1739 -1.5628 -1.8407 O 0 0 0 0 0 0 -4.2124 -1.3775 -2.7909 C 0 0 0 0 0 0 -4.7093 2.2572 0.8956 O 0 0 0 0 0 0 -5.7981 2.5213 0.0232 C 0 0 0 0 0 0 0.4717 2.0757 -0.2251 H 0 0 0 0 0 0 -0.1151 2.0104 1.4141 H 0 0 0 0 0 0 1.5023 2.5582 1.1454 H 0 0 0 0 0 0 0.5597 -2.6510 2.2287 H 0 0 0 0 0 0 2.7262 -3.2213 1.1928 H 0 0 0 0 0 0 6.2531 -2.1477 -1.4081 H 0 0 0 0 0 0 6.4981 -0.5623 -2.0701 H 0 0 0 0 0 0 3.7017 2.6144 -1.5393 H 0 0 0 0 0 0 2.1845 2.5137 -0.7400 H 0 0 0 0 0 0 -1.0371 -1.1596 2.8794 H 0 0 0 0 0 0 -0.6568 0.5257 2.9435 H 0 0 0 0 0 0 -2.7041 1.6109 2.3542 H 0 0 0 0 0 0 -4.8228 0.5329 -1.2274 H 0 0 0 0 0 0 -1.3591 -1.7171 -0.0351 H 0 0 0 0 0 0 -4.1460 -0.3990 -3.2683 H 0 0 0 0 0 0 -4.1225 -2.1317 -3.5726 H 0 0 0 0 0 0 -5.1961 -1.4927 -2.3339 H 0 0 0 0 0 0 -6.4820 1.6731 -0.0291 H 0 0 0 0 0 0 -6.3613 3.3751 0.3997 H 0 0 0 0 0 0 -5.4528 2.7717 -0.9808 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814837 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -96.4688 > 5.04649e-05 > 1 $$$$ ZINC03814944 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 5.5382 -0.8813 2.5329 C 0 0 0 0 0 0 4.7274 -1.3837 1.4817 O 0 0 0 0 0 0 3.8110 -0.5387 0.8919 C 0 0 0 0 0 0 3.6149 0.8073 1.2955 C 0 0 0 0 0 0 2.6572 1.6136 0.6523 C 0 0 0 0 0 0 1.8979 1.0790 -0.4043 C 0 0 0 0 0 0 2.0818 -0.2530 -0.8155 C 0 0 0 0 0 0 3.0363 -1.0732 -0.1662 C 0 0 0 0 0 0 3.2629 -2.3902 -0.5081 O 0 0 0 0 0 0 2.4323 -2.9863 -1.4939 C 0 0 0 0 0 0 0.6546 2.0789 -1.2163 S 0 0 0 0 0 0 0.8823 3.4832 -0.8326 O 0 0 0 0 0 0 0.6207 1.7007 -2.6389 O 0 0 0 0 0 0 -0.8888 1.5316 -0.4377 C 0 0 0 0 0 0 -1.5792 2.3945 0.4379 C 0 0 0 0 0 0 -2.7630 1.9335 1.0503 C 0 0 0 0 0 0 -3.2214 0.6275 0.7796 C 0 0 0 0 0 0 -2.4426 -0.1658 -0.1154 C 0 0 0 0 0 0 -1.3047 0.2736 -0.7091 N 0 0 0 0 0 0 -2.9544 -1.4621 -0.3483 C 0 0 0 0 0 0 -4.0848 -1.9182 0.2145 N 0 0 0 0 0 0 -4.7008 -1.0784 1.0324 C 0 0 0 0 0 0 -4.3504 0.1574 1.3459 N 0 0 0 0 0 0 -5.8363 -1.5310 1.6149 N 0 0 0 0 0 0 -2.3199 -2.3015 -1.1778 N 0 0 0 0 0 0 6.1554 -0.0468 2.1973 H 0 0 0 0 0 0 4.9359 -0.5682 3.3866 H 0 0 0 0 0 0 6.2090 -1.6692 2.8754 H 0 0 0 0 0 0 4.1871 1.2451 2.0987 H 0 0 0 0 0 0 2.5085 2.6387 0.9606 H 0 0 0 0 0 0 1.4700 -0.6163 -1.6274 H 0 0 0 0 0 0 2.5563 -2.5039 -2.4643 H 0 0 0 0 0 0 2.7093 -4.0340 -1.6102 H 0 0 0 0 0 0 1.3809 -2.9541 -1.2041 H 0 0 0 0 0 0 -1.1975 3.3907 0.6145 H 0 0 0 0 0 0 -3.3244 2.5666 1.7214 H 0 0 0 0 0 0 -6.2406 -2.3785 1.2522 H 0 0 0 0 0 0 -6.4293 -0.8560 2.0678 H 0 0 0 0 0 0 -1.6317 -1.8610 -1.7721 H 0 0 0 0 0 0 -2.8485 -3.0645 -1.5666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814944 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -32.6881 > 0.000118151 > 1 $$$$ ZINC03814940 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.0791 1.7128 1.9331 C 0 0 0 0 0 0 -0.1380 0.7647 0.8169 N 0 0 0 0 0 0 1.0145 0.3636 0.2236 C 0 0 0 0 0 0 0.9880 -0.3798 -0.9757 C 0 0 0 0 0 0 2.2014 -0.7801 -1.5679 C 0 0 0 0 0 0 3.4190 -0.4295 -0.9562 C 0 0 0 0 0 0 3.3440 0.3279 0.2469 C 0 0 0 0 0 0 2.1757 0.7065 0.8181 N 0 0 0 0 0 0 4.5932 0.6551 0.8156 C 0 0 0 0 0 0 5.7659 0.2706 0.2852 N 0 0 0 0 0 0 5.6870 -0.4332 -0.8337 C 0 0 0 0 0 0 4.6001 -0.8010 -1.4905 N 0 0 0 0 0 0 6.8622 -0.8274 -1.3789 N 0 0 0 0 0 0 4.6557 1.3699 1.9467 N 0 0 0 0 0 0 -1.3908 0.3988 0.4700 C 0 0 0 0 0 0 -2.2160 1.2903 -0.2444 C 0 0 0 0 0 0 -3.5321 0.9166 -0.6086 C 0 0 0 0 0 0 -4.0068 -0.3615 -0.2359 C 0 0 0 0 0 0 -3.1940 -1.2640 0.4874 C 0 0 0 0 0 0 -1.8814 -0.8688 0.8412 C 0 0 0 0 0 0 -3.7406 -2.4896 0.8109 O 0 0 0 0 0 0 -2.9320 -3.4278 1.5046 C 0 0 0 0 0 0 -5.2731 -0.7383 -0.5992 O 0 0 0 0 0 0 -6.2466 -0.4328 0.3839 C 0 0 0 0 0 0 -4.3967 1.7329 -1.3098 O 0 0 0 0 0 0 -3.9295 3.0041 -1.7353 C 0 0 0 0 0 0 0.4515 1.2719 2.7780 H 0 0 0 0 0 0 0.4508 2.6190 1.6362 H 0 0 0 0 0 0 -1.0698 2.0063 2.2835 H 0 0 0 0 0 0 0.0544 -0.6441 -1.4478 H 0 0 0 0 0 0 2.2085 -1.3515 -2.4832 H 0 0 0 0 0 0 7.6946 -0.3717 -1.0434 H 0 0 0 0 0 0 6.8363 -1.1504 -2.3314 H 0 0 0 0 0 0 3.7702 1.4683 2.4244 H 0 0 0 0 0 0 5.4891 1.3068 2.5064 H 0 0 0 0 0 0 -1.8142 2.2564 -0.5073 H 0 0 0 0 0 0 -1.2291 -1.5237 1.3977 H 0 0 0 0 0 0 -3.5015 -4.3433 1.6643 H 0 0 0 0 0 0 -2.6341 -3.0504 2.4837 H 0 0 0 0 0 0 -2.0422 -3.6896 0.9304 H 0 0 0 0 0 0 -7.2292 -0.7505 0.0356 H 0 0 0 0 0 0 -6.0392 -0.9500 1.3218 H 0 0 0 0 0 0 -6.2893 0.6399 0.5776 H 0 0 0 0 0 0 -3.6671 3.6370 -0.8865 H 0 0 0 0 0 0 -3.0686 2.9115 -2.3988 H 0 0 0 0 0 0 -4.7197 3.5093 -2.2904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814940 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -96.5094 > 6.91352e-05 > 1 $$$$ ZINC03814988 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.7816 -3.9594 -1.8203 C 0 0 0 0 0 0 -3.2265 -3.1369 -0.7514 O 0 0 0 0 0 0 -2.6749 -1.8838 -0.5915 C 0 0 0 0 0 0 -1.6084 -1.3950 -1.3840 C 0 0 0 0 0 0 -1.0869 -0.1052 -1.1611 C 0 0 0 0 0 0 -1.6271 0.6967 -0.1344 C 0 0 0 0 0 0 -2.6747 0.2254 0.6818 C 0 0 0 0 0 0 -3.2149 -1.0667 0.4318 C 0 0 0 0 0 0 -4.2555 -1.5546 1.1789 O 0 0 0 0 0 0 -5.5172 -1.4657 0.5331 C 0 0 0 0 0 0 -3.1080 1.0925 1.6626 O 0 0 0 0 0 0 -3.6436 0.5573 2.8656 C 0 0 0 0 0 0 -0.8275 2.5238 0.2141 Br 0 0 0 0 0 0 0.0569 0.4190 -2.0169 C 0 0 0 0 0 0 2.3381 1.3838 -1.9750 C 0 0 0 0 0 0 3.4805 1.8226 -1.0464 C 0 0 0 0 0 0 4.0311 0.6476 -0.2696 C 0 0 0 0 0 0 3.2364 -0.4924 -0.0421 C 0 0 0 0 0 0 3.8631 -1.5175 0.6902 C 0 0 0 0 0 0 5.1217 -1.4159 1.1200 N 0 0 0 0 0 0 5.7605 -0.2897 0.8450 C 0 0 0 0 0 0 5.2859 0.7527 0.1852 N 0 0 0 0 0 0 7.0380 -0.1895 1.2816 N 0 0 0 0 0 0 3.2543 -2.6724 0.9578 N 0 0 0 0 0 0 1.8336 -0.6323 -0.6257 C 0 0 0 0 0 0 1.3013 0.6250 -1.2267 N 0 3 2 0 0 0 -3.3546 -4.8870 -1.8198 H 0 0 0 0 0 0 -1.7295 -4.2245 -1.7096 H 0 0 0 0 0 0 -2.9370 -3.4788 -2.7871 H 0 0 0 0 0 0 -1.1888 -2.0028 -2.1715 H 0 0 0 0 0 0 -6.2980 -1.8064 1.2130 H 0 0 0 0 0 0 -5.7444 -0.4359 0.2534 H 0 0 0 0 0 0 -5.5618 -2.0875 -0.3615 H 0 0 0 0 0 0 -4.7031 0.3249 2.7572 H 0 0 0 0 0 0 -3.1084 -0.3340 3.1968 H 0 0 0 0 0 0 -3.5580 1.3023 3.6566 H 0 0 0 0 0 0 0.2513 -0.2586 -2.8504 H 0 0 0 0 0 0 -0.2662 1.3629 -2.4607 H 0 0 0 0 0 0 2.7343 0.7590 -2.7779 H 0 0 0 0 0 0 1.9038 2.2680 -2.4441 H 0 0 0 0 0 0 3.1383 2.5767 -0.3361 H 0 0 0 0 0 0 4.2822 2.2828 -1.6273 H 0 0 0 0 0 0 7.5012 0.7026 1.2270 H 0 0 0 0 0 0 7.3906 -0.8950 1.9080 H 0 0 0 0 0 0 2.3499 -2.6291 1.3978 H 0 0 0 0 0 0 3.8717 -3.2970 1.4618 H 0 0 0 0 0 0 1.1588 -0.9814 0.1577 H 0 0 0 0 0 0 1.8742 -1.4187 -1.3823 H 0 0 0 0 0 0 1.0170 1.2230 -0.4579 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 14 26 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 M CHG 1 26 1 M END > dhfr_clustered_3D_MM.sdf > ZINC03814988 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 26_R_14_25_15_49 > -95.7768 > 5.81217e-05 > 1 $$$$ fmcs-1.0/sample_files/dhfr_clustered_3D_MM_3.sdf000755 000770 000024 00001523776 11754344114 022054 0ustar00dalkestaff000000 000000 ZINC03814918 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -6.5155 -0.6163 -0.2282 C 0 0 0 0 0 0 -5.6309 -0.4806 -1.3160 C 0 0 0 0 0 0 -4.3197 -0.0091 -1.1063 C 0 0 0 0 0 0 -3.8907 0.3254 0.1961 C 0 0 0 0 0 0 -4.7791 0.1943 1.2813 C 0 0 0 0 0 0 -6.0896 -0.2775 1.0708 C 0 0 0 0 0 0 -2.2565 0.9220 0.5011 S 0 0 0 0 0 0 -1.1991 0.3427 -0.8603 C 0 0 0 0 0 0 0.2657 0.5887 -0.5383 C 0 0 0 0 0 0 0.7330 1.8798 -0.2216 C 0 0 0 0 0 0 2.1013 2.0570 0.0658 C 0 0 0 0 0 0 2.9693 0.9477 0.0248 C 0 0 0 0 0 0 2.3969 -0.3133 -0.3162 C 0 0 0 0 0 0 1.0778 -0.4868 -0.5875 N 0 0 0 0 0 0 3.3157 -1.3867 -0.3412 C 0 0 0 0 0 0 4.6203 -1.2471 -0.0528 N 0 0 0 0 0 0 5.0147 -0.0172 0.2388 C 0 0 0 0 0 0 4.2830 1.0817 0.3020 N 0 0 0 0 0 0 6.3300 0.1394 0.5217 N 0 0 0 0 0 0 2.9015 -2.6240 -0.6448 N 0 0 0 0 0 0 -7.5212 -0.9777 -0.3902 H 0 0 0 0 0 0 -5.9596 -0.7363 -2.3130 H 0 0 0 0 0 0 -3.6618 0.0963 -1.9544 H 0 0 0 0 0 0 -4.4534 0.4540 2.2782 H 0 0 0 0 0 0 -6.7669 -0.3787 1.9065 H 0 0 0 0 0 0 -1.3757 -0.7214 -1.0239 H 0 0 0 0 0 0 -1.4553 0.8670 -1.7805 H 0 0 0 0 0 0 0.0474 2.7141 -0.1850 H 0 0 0 0 0 0 2.4927 3.0299 0.3215 H 0 0 0 0 0 0 6.8680 -0.6936 0.6927 H 0 0 0 0 0 0 6.6089 1.0034 0.9549 H 0 0 0 0 0 0 1.8967 -2.7337 -0.6507 H 0 0 0 0 0 0 3.4606 -3.4037 -0.3435 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814918 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -77.9012 > 0.000102689 > 1 $$$$ ZINC03814922 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -6.1984 0.8410 0.2593 C 0 0 0 0 0 0 -5.8092 -0.3001 -0.4681 C 0 0 0 0 0 0 -4.4447 -0.6284 -0.5912 C 0 0 0 0 0 0 -3.4605 0.1845 0.0135 C 0 0 0 0 0 0 -3.8558 1.3256 0.7407 C 0 0 0 0 0 0 -5.2202 1.6535 0.8638 C 0 0 0 0 0 0 -2.1521 -0.1024 -0.0866 N 0 0 0 0 0 0 -1.5014 -1.2010 -0.7764 C 0 0 0 0 0 0 0.0153 -1.1561 -0.6312 C 0 0 0 0 0 0 0.8019 -2.2503 -1.0324 C 0 0 0 0 0 0 2.2008 -2.1751 -0.8751 C 0 0 0 0 0 0 2.7788 -1.0136 -0.3246 C 0 0 0 0 0 0 1.8932 0.0394 0.0505 C 0 0 0 0 0 0 0.5458 -0.0283 -0.1010 N 0 0 0 0 0 0 2.5326 1.1781 0.5911 C 0 0 0 0 0 0 3.8647 1.2780 0.7316 N 0 0 0 0 0 0 4.5637 0.2236 0.3411 C 0 0 0 0 0 0 4.1149 -0.9104 -0.1684 N 0 0 0 0 0 0 5.9081 0.3116 0.4787 N 0 0 0 0 0 0 1.8133 2.2403 0.9775 N 0 0 0 0 0 0 -7.2451 1.0924 0.3539 H 0 0 0 0 0 0 -6.5574 -0.9253 -0.9326 H 0 0 0 0 0 0 -4.1694 -1.5075 -1.1534 H 0 0 0 0 0 0 -3.1172 1.9579 1.2111 H 0 0 0 0 0 0 -5.5148 2.5292 1.4232 H 0 0 0 0 0 0 -1.4536 0.5046 0.3324 H 0 0 0 0 0 0 -1.8692 -2.1472 -0.3778 H 0 0 0 0 0 0 -1.7549 -1.1670 -1.8365 H 0 0 0 0 0 0 0.3418 -3.1330 -1.4505 H 0 0 0 0 0 0 2.8376 -2.9947 -1.1719 H 0 0 0 0 0 0 6.2556 1.0453 1.0735 H 0 0 0 0 0 0 6.4274 -0.5478 0.4155 H 0 0 0 0 0 0 0.8607 2.2282 0.6420 H 0 0 0 0 0 0 2.2816 3.1298 1.0139 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814922 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -92.7653 > 0.000118353 > 1 $$$$ ZINC03814839 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -6.3401 -0.6840 0.2471 C 0 0 0 0 0 0 -5.7883 -0.1548 -0.9351 C 0 0 0 0 0 0 -4.4152 0.1536 -0.9981 C 0 0 0 0 0 0 -3.5837 -0.0658 0.1232 C 0 0 0 0 0 0 -4.1427 -0.5962 1.3042 C 0 0 0 0 0 0 -5.5158 -0.9044 1.3667 C 0 0 0 0 0 0 -2.2684 0.2175 0.0979 N 0 0 0 0 0 0 -1.5182 0.8348 -0.9811 C 0 0 0 0 0 0 -0.0347 0.9010 -0.6772 C 0 0 0 0 0 0 0.6365 2.1397 -0.6573 C 0 0 0 0 0 0 2.0155 2.1894 -0.3744 C 0 0 0 0 0 0 2.7470 1.0151 -0.1066 C 0 0 0 0 0 0 2.0644 -0.2263 -0.1275 C 0 0 0 0 0 0 0.6814 -0.2841 -0.4133 C 0 0 0 0 0 0 2.8491 -1.3627 0.1467 C 0 0 0 0 0 0 4.1584 -1.2761 0.4112 N 0 0 0 0 0 0 4.6756 -0.0592 0.4047 C 0 0 0 0 0 0 4.0645 1.0832 0.1604 N 0 0 0 0 0 0 6.0033 0.0279 0.6785 N 0 0 0 0 0 0 2.3470 -2.6047 0.1634 N 0 0 0 0 0 0 -7.3936 -0.9203 0.2948 H 0 0 0 0 0 0 -6.4179 0.0154 -1.7960 H 0 0 0 0 0 0 -4.0164 0.5581 -1.9158 H 0 0 0 0 0 0 -3.5256 -0.7721 2.1730 H 0 0 0 0 0 0 -5.9358 -1.3102 2.2754 H 0 0 0 0 0 0 -1.7526 0.1015 0.9585 H 0 0 0 0 0 0 -1.6576 0.2626 -1.8997 H 0 0 0 0 0 0 -1.9081 1.8373 -1.1647 H 0 0 0 0 0 0 0.0962 3.0541 -0.8555 H 0 0 0 0 0 0 2.5353 3.1346 -0.3565 H 0 0 0 0 0 0 0.1601 -1.2290 -0.4372 H 0 0 0 0 0 0 6.5332 -0.8261 0.6329 H 0 0 0 0 0 0 6.4581 0.8957 0.4500 H 0 0 0 0 0 0 1.3577 -2.7794 0.1113 H 0 0 0 0 0 0 2.9415 -3.3624 0.4610 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814839 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -124.551 > 4.44674e-05 > 1 $$$$ ZINC03814833 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.3985 -2.7411 -0.3128 C 0 0 0 0 0 0 -2.6356 -1.5013 -0.4444 N 0 0 0 0 0 0 -1.4225 -1.6168 -1.2619 C 0 0 0 0 0 0 -0.1420 -1.1451 -0.5854 C 0 0 0 0 0 0 0.2214 -1.6077 0.6952 C 0 0 0 0 0 0 1.3390 -1.2038 1.3245 N 0 0 0 0 0 0 2.1162 -0.3051 0.6766 C 0 0 0 0 0 0 1.7288 0.1578 -0.6263 C 0 0 0 0 0 0 0.6091 -0.2616 -1.2639 N 0 0 0 0 0 0 2.6185 1.0919 -1.1929 C 0 0 0 0 0 0 3.7368 1.5269 -0.6141 N 0 0 0 0 0 0 3.9686 1.0097 0.5905 C 0 0 0 0 0 0 3.2406 0.1302 1.2687 N 0 0 0 0 0 0 5.0746 1.4234 1.1937 N 0 0 0 0 0 0 2.3691 1.6068 -2.4060 N 0 0 0 0 0 0 -3.0165 -0.3480 0.1679 C 0 0 0 0 0 0 -3.8639 -0.3774 1.3020 C 0 0 0 0 0 0 -4.2562 0.8135 1.9438 C 0 0 0 0 0 0 -3.8088 2.0564 1.4611 C 0 0 0 0 0 0 -2.9689 2.1037 0.3342 C 0 0 0 0 0 0 -2.5781 0.9122 -0.3067 C 0 0 0 0 0 0 -4.4698 -2.5373 -0.2766 H 0 0 0 0 0 0 -3.2353 -3.4134 -1.1560 H 0 0 0 0 0 0 -3.1188 -3.2677 0.6005 H 0 0 0 0 0 0 -1.2576 -2.6516 -1.5636 H 0 0 0 0 0 0 -1.5702 -1.0597 -2.1882 H 0 0 0 0 0 0 -0.4051 -2.3071 1.2288 H 0 0 0 0 0 0 5.3035 1.0943 2.1175 H 0 0 0 0 0 0 5.6696 2.1099 0.7601 H 0 0 0 0 0 0 3.0710 2.1461 -2.8856 H 0 0 0 0 0 0 1.6037 1.2200 -2.9389 H 0 0 0 0 0 0 -4.2152 -1.3134 1.7082 H 0 0 0 0 0 0 -4.8987 0.7711 2.8110 H 0 0 0 0 0 0 -4.1077 2.9705 1.9541 H 0 0 0 0 0 0 -2.6217 3.0547 -0.0423 H 0 0 0 0 0 0 -1.9380 0.9886 -1.1726 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814833 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -47.4077 > 0.000124505 > 1 $$$$ ZINC03814879 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.4282 -0.9146 1.0342 C 0 0 0 0 0 0 4.8050 -1.1363 0.8362 C 0 0 0 0 0 0 5.5236 -0.3390 -0.0738 C 0 0 0 0 0 0 4.8650 0.6805 -0.7858 C 0 0 0 0 0 0 3.4883 0.9033 -0.5888 C 0 0 0 0 0 0 2.7623 0.1051 0.3234 C 0 0 0 0 0 0 1.4471 0.2903 0.5355 N 0 0 0 0 0 0 0.5882 1.2870 -0.0857 C 0 0 0 0 0 0 -0.8833 1.1195 0.3335 C 0 0 1 0 0 0 -1.7325 2.3000 -0.1673 C 0 0 0 0 0 0 -3.1836 2.2129 0.3271 C 0 0 0 0 0 0 -3.7945 0.8441 0.0990 C 0 0 0 0 0 0 -2.9950 -0.2960 -0.1212 C 0 0 0 0 0 0 -3.6985 -1.4944 -0.3154 C 0 0 0 0 0 0 -5.0336 -1.5564 -0.2858 N 0 0 0 0 0 0 -5.6625 -0.4143 -0.0688 C 0 0 0 0 0 0 -5.1366 0.7784 0.1307 N 0 0 0 0 0 0 -7.0173 -0.4716 -0.0384 N 0 0 0 0 0 0 -3.0708 -2.6483 -0.5447 N 0 0 0 0 0 0 -1.4710 -0.2240 -0.1559 C 0 0 0 0 0 0 7.2090 -0.6109 -0.3158 Cl 0 0 0 0 0 0 2.8928 -1.5364 1.7363 H 0 0 0 0 0 0 5.3113 -1.9182 1.3822 H 0 0 0 0 0 0 5.4172 1.2921 -1.4836 H 0 0 0 0 0 0 3.0051 1.6917 -1.1454 H 0 0 0 0 0 0 1.0098 -0.2947 1.2337 H 0 0 0 0 0 0 0.6769 1.2226 -1.1715 H 0 0 0 0 0 0 0.9461 2.2764 0.2040 H 0 0 0 0 0 0 -0.9332 1.1380 1.4240 H 0 0 0 0 0 0 -1.7293 2.3010 -1.2581 H 0 0 0 0 0 0 -1.2981 3.2495 0.1460 H 0 0 0 0 0 0 -3.7935 2.9709 -0.1657 H 0 0 0 0 0 0 -3.2258 2.4221 1.3962 H 0 0 0 0 0 0 -7.4162 -1.3866 0.0813 H 0 0 0 0 0 0 -7.4810 0.3156 0.3808 H 0 0 0 0 0 0 -3.6422 -3.4122 -0.8688 H 0 0 0 0 0 0 -2.1164 -2.6297 -0.8612 H 0 0 0 0 0 0 -1.1653 -0.4015 -1.1879 H 0 0 0 0 0 0 -1.0581 -1.0428 0.4346 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814879 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 9_S_8_20_10_29 > -147.289 > 4.99933e-05 > 1 $$$$ ZINC03814881 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.8534 2.2074 -1.1812 C 0 0 0 0 0 0 2.4910 2.1230 -0.8320 C 0 0 0 0 0 0 2.0127 1.0234 -0.0838 C 0 0 0 0 0 0 2.9149 0.0128 0.3093 C 0 0 0 0 0 0 4.2769 0.0973 -0.0401 C 0 0 0 0 0 0 4.7473 1.1941 -0.7854 C 0 0 0 0 0 0 5.5568 -1.3574 0.5285 Br 0 0 0 0 0 0 0.7157 0.9150 0.2646 N 0 0 0 0 0 0 -0.3567 1.8505 -0.0385 C 0 0 0 0 0 0 -1.7249 1.3314 0.4388 C 0 0 1 0 0 0 -2.8028 2.4189 0.2940 C 0 0 0 0 0 0 -4.1555 1.9643 0.8608 C 0 0 0 0 0 0 -4.5630 0.5917 0.3622 C 0 0 0 0 0 0 -3.6224 -0.3088 -0.1780 C 0 0 0 0 0 0 -4.1439 -1.5424 -0.5968 C 0 0 0 0 0 0 -5.4403 -1.8490 -0.4852 N 0 0 0 0 0 0 -6.2143 -0.9150 0.0396 C 0 0 0 0 0 0 -5.8654 0.2798 0.4754 N 0 0 0 0 0 0 -7.5306 -1.2210 0.1545 N 0 0 0 0 0 0 -3.3707 -2.4855 -1.1359 N 0 0 0 0 0 0 -2.1430 0.0430 -0.3065 C 0 0 0 0 0 0 4.2119 3.0507 -1.7530 H 0 0 0 0 0 0 1.8248 2.9128 -1.1458 H 0 0 0 0 0 0 2.5768 -0.8381 0.8812 H 0 0 0 0 0 0 5.7927 1.2543 -1.0508 H 0 0 0 0 0 0 0.4578 0.1209 0.8345 H 0 0 0 0 0 0 -0.3840 2.0422 -1.1125 H 0 0 0 0 0 0 -0.1304 2.8008 0.4481 H 0 0 0 0 0 0 -1.6521 1.1022 1.5038 H 0 0 0 0 0 0 -2.9242 2.6588 -0.7631 H 0 0 0 0 0 0 -2.4924 3.3395 0.7885 H 0 0 0 0 0 0 -4.1082 1.9225 1.9492 H 0 0 0 0 0 0 -4.9303 2.6889 0.6076 H 0 0 0 0 0 0 -7.7627 -2.1968 0.0848 H 0 0 0 0 0 0 -8.0629 -0.6422 0.7806 H 0 0 0 0 0 0 -2.4685 -2.2317 -1.5005 H 0 0 0 0 0 0 -3.8434 -3.2545 -1.5834 H 0 0 0 0 0 0 -1.5414 -0.7964 0.0444 H 0 0 0 0 0 0 -1.9311 0.1523 -1.3710 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814881 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 10_S_9_21_11_29 > -137.803 > 4.93527e-05 > 1 $$$$ ZINC03814928 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.2524 -2.5411 -0.3865 C 0 0 0 0 0 0 -2.4004 -1.3376 0.4281 N 0 0 0 0 0 0 -1.3263 -1.1590 1.4106 C 0 0 0 0 0 0 -0.1278 -0.3779 0.8865 C 0 0 0 0 0 0 -0.2483 0.9698 0.4947 C 0 0 0 0 0 0 0.8870 1.6381 -0.0053 C 0 0 0 0 0 0 2.1118 0.9483 -0.1017 C 0 0 0 0 0 0 2.1269 -0.4126 0.3245 C 0 0 0 0 0 0 1.0322 -1.0597 0.7996 N 0 0 0 0 0 0 3.3816 -1.0511 0.2030 C 0 0 0 0 0 0 4.4739 -0.4430 -0.2889 N 0 0 0 0 0 0 4.3157 0.8244 -0.6384 C 0 0 0 0 0 0 3.2161 1.5556 -0.5843 N 0 0 0 0 0 0 5.4118 1.4527 -1.1267 N 0 0 0 0 0 0 3.5262 -2.3320 0.5682 N 0 0 0 0 0 0 -3.2774 -0.3544 0.1071 C 0 0 0 0 0 0 -3.8050 0.5000 1.1042 C 0 0 0 0 0 0 -4.7054 1.5298 0.7686 C 0 0 0 0 0 0 -5.0933 1.7204 -0.5701 C 0 0 0 0 0 0 -4.5807 0.8756 -1.5712 C 0 0 0 0 0 0 -3.6817 -0.1550 -1.2343 C 0 0 0 0 0 0 -3.2082 -2.8457 -0.8153 H 0 0 0 0 0 0 -1.8826 -3.3813 0.2025 H 0 0 0 0 0 0 -1.5487 -2.3659 -1.2015 H 0 0 0 0 0 0 -1.6923 -0.6558 2.3038 H 0 0 0 0 0 0 -0.9833 -2.1329 1.7628 H 0 0 0 0 0 0 -1.2009 1.4731 0.5620 H 0 0 0 0 0 0 0.8289 2.6683 -0.3213 H 0 0 0 0 0 0 6.2001 0.8801 -1.3783 H 0 0 0 0 0 0 5.2706 2.3319 -1.5948 H 0 0 0 0 0 0 2.6576 -2.8159 0.7502 H 0 0 0 0 0 0 4.2988 -2.8591 0.1993 H 0 0 0 0 0 0 -3.5447 0.3693 2.1428 H 0 0 0 0 0 0 -5.1032 2.1704 1.5421 H 0 0 0 0 0 0 -5.7847 2.5100 -0.8281 H 0 0 0 0 0 0 -4.8744 1.0176 -2.6010 H 0 0 0 0 0 0 -3.2940 -0.7779 -2.0261 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814928 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -75.5005 > 0.000124447 > 1 $$$$ ZINC03815020 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.2506 -0.4307 -1.2852 C 0 0 0 0 0 0 -4.6318 -0.7043 -1.3192 C 0 0 0 0 0 0 -5.4237 -0.4762 -0.1788 C 0 0 0 0 0 0 -4.8339 0.0259 0.9960 C 0 0 0 0 0 0 -3.4528 0.3000 1.0316 C 0 0 0 0 0 0 -2.6528 0.0724 -0.1111 C 0 0 0 0 0 0 -1.3306 0.3224 -0.1151 N 0 0 0 0 0 0 -0.5508 0.9399 0.9459 C 0 0 0 0 0 0 0.9424 0.9084 0.6834 C 0 0 0 0 0 0 1.6002 -0.2856 0.3495 C 0 0 0 0 0 0 2.9934 -0.2537 0.1389 C 0 0 0 0 0 0 3.7426 -1.3894 -0.2074 C 0 0 0 0 0 0 5.0568 -1.3263 -0.4171 N 0 0 0 0 0 0 5.6037 -0.1356 -0.2656 C 0 0 0 0 0 0 5.0162 0.9969 0.0558 N 0 0 0 0 0 0 3.6902 0.9480 0.2651 C 0 0 0 0 0 0 3.0556 2.0889 0.5978 N 0 0 0 0 0 0 1.7272 2.0672 0.8048 C 0 0 0 0 0 0 6.9488 -0.0706 -0.4688 N 0 0 0 0 0 0 3.2076 -2.6084 -0.3605 N 0 0 0 0 0 0 -7.1145 -0.8116 -0.2207 Cl 0 0 0 0 0 0 -2.6590 -0.6132 -2.1702 H 0 0 0 0 0 0 -5.0854 -1.0897 -2.2202 H 0 0 0 0 0 0 -5.4428 0.2008 1.8704 H 0 0 0 0 0 0 -3.0263 0.6851 1.9451 H 0 0 0 0 0 0 -0.8665 0.2551 -1.0103 H 0 0 0 0 0 0 -0.7379 0.4219 1.8879 H 0 0 0 0 0 0 -0.8817 1.9717 1.0777 H 0 0 0 0 0 0 1.0365 -1.2017 0.2549 H 0 0 0 0 0 0 1.2772 3.0123 1.0716 H 0 0 0 0 0 0 7.3857 -0.8521 -0.9282 H 0 0 0 0 0 0 7.3543 0.8455 -0.5694 H 0 0 0 0 0 0 2.3092 -2.8416 0.0273 H 0 0 0 0 0 0 3.8534 -3.3744 -0.4827 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03815020 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -162.953 > 8.67629e-05 > 1 $$$$ ZINC03815022 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.2240 -0.4584 -1.2664 C 0 0 0 0 0 0 4.6058 -0.7249 -1.3245 C 0 0 0 0 0 0 5.4229 -0.4559 -0.2110 C 0 0 0 0 0 0 4.8577 0.0799 0.9611 C 0 0 0 0 0 0 3.4760 0.3470 1.0208 C 0 0 0 0 0 0 2.6514 0.0785 -0.0949 C 0 0 0 0 0 0 1.3291 0.3209 -0.0727 N 0 0 0 0 0 0 0.5583 0.9295 0.9973 C 0 0 0 0 0 0 -0.9261 0.9503 0.6898 C 0 0 0 0 0 0 -1.6399 2.1652 0.6971 C 0 0 0 0 0 0 -3.0178 2.1749 0.4050 C 0 0 0 0 0 0 -3.7070 0.9836 0.1028 C 0 0 0 0 0 0 -2.9835 -0.2347 0.1039 C 0 0 0 0 0 0 -1.6003 -0.2520 0.3942 C 0 0 0 0 0 0 -3.7275 -1.3902 -0.2017 C 0 0 0 0 0 0 -5.0358 -1.3411 -0.4797 N 0 0 0 0 0 0 -5.5929 -0.1421 -0.4557 C 0 0 0 0 0 0 -5.0233 1.0137 -0.1761 N 0 0 0 0 0 0 -6.9197 -0.0926 -0.7425 N 0 0 0 0 0 0 -3.1854 -2.6150 -0.2327 N 0 0 0 0 0 0 7.1144 -0.7824 -0.2823 Cl 0 0 0 0 0 0 2.6120 -0.6715 -2.1305 H 0 0 0 0 0 0 5.0403 -1.1361 -2.2235 H 0 0 0 0 0 0 5.4858 0.2859 1.8149 H 0 0 0 0 0 0 3.0665 0.7579 1.9309 H 0 0 0 0 0 0 0.8120 0.1696 -0.9279 H 0 0 0 0 0 0 0.7113 0.3730 1.9233 H 0 0 0 0 0 0 0.9184 1.9452 1.1691 H 0 0 0 0 0 0 -1.1329 3.0929 0.9202 H 0 0 0 0 0 0 -3.5691 3.1022 0.4040 H 0 0 0 0 0 0 -1.0466 -1.1785 0.3892 H 0 0 0 0 0 0 -7.4233 -0.9636 -0.7418 H 0 0 0 0 0 0 -7.4078 0.7574 -0.5159 H 0 0 0 0 0 0 -2.2723 -2.7926 0.1500 H 0 0 0 0 0 0 -3.8028 -3.4042 -0.3435 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03815022 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -130.467 > 9.63901e-05 > 1 $$$$ ZINC03814905 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 5.2837 -1.2883 1.1781 C 0 0 0 0 0 0 6.0720 -0.4424 0.3748 C 0 0 0 0 0 0 5.4573 0.3876 -0.5822 C 0 0 0 0 0 0 4.0577 0.3742 -0.7380 C 0 0 0 0 0 0 3.2607 -0.4742 0.0669 C 0 0 0 0 0 0 3.8833 -1.3049 1.0256 C 0 0 0 0 0 0 1.9244 -0.4712 -0.0976 N 0 0 0 0 0 0 0.9168 -1.1910 0.6635 C 0 0 0 0 0 0 -0.4806 -0.9370 0.1307 C 0 0 0 0 0 0 -0.7612 -1.1096 -1.2378 C 0 0 0 0 0 0 -2.0617 -0.8286 -1.7029 C 0 0 0 0 0 0 -3.0415 -0.3785 -0.7949 C 0 0 0 0 0 0 -2.6477 -0.2337 0.5685 C 0 0 0 0 0 0 -1.3932 -0.4977 1.0164 N 0 0 0 0 0 0 -3.6713 0.2228 1.4292 C 0 0 0 0 0 0 -4.9126 0.5162 1.0073 N 0 0 0 0 0 0 -5.1394 0.3268 -0.2834 C 0 0 0 0 0 0 -4.2934 -0.0922 -1.2086 N 0 0 0 0 0 0 -6.3901 0.6093 -0.7201 N 0 0 0 0 0 0 -3.4270 0.4027 2.7340 N 0 0 0 0 0 0 3.3297 1.4038 -1.9227 Cl 0 0 0 0 0 0 5.7525 -1.9260 1.9138 H 0 0 0 0 0 0 7.1463 -0.4294 0.4921 H 0 0 0 0 0 0 6.0581 1.0380 -1.2003 H 0 0 0 0 0 0 3.3004 -1.9613 1.6538 H 0 0 0 0 0 0 1.5543 0.2089 -0.7508 H 0 0 0 0 0 0 1.1145 -2.2626 0.6207 H 0 0 0 0 0 0 0.9707 -0.8931 1.7120 H 0 0 0 0 0 0 0.0105 -1.4537 -1.9113 H 0 0 0 0 0 0 -2.3172 -0.9505 -2.7446 H 0 0 0 0 0 0 -6.9920 1.1239 -0.0991 H 0 0 0 0 0 0 -6.5274 0.6830 -1.7140 H 0 0 0 0 0 0 -2.4482 0.3667 2.9842 H 0 0 0 0 0 0 -4.0303 1.0113 3.2601 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814905 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -85.539 > 0.000169697 > 1 $$$$ ZINC03814999 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.5332 -2.0829 -0.5749 C 0 0 0 0 0 0 1.0591 -0.6536 -0.4307 C 0 0 0 0 0 0 0.1711 0.4404 -0.5822 C 0 0 0 0 0 0 0.6904 1.7332 -0.4358 C 0 0 0 0 0 0 1.9763 1.9966 -0.1844 N 0 0 0 0 0 0 2.8371 0.9768 -0.0380 C 0 0 0 0 0 0 2.4312 -0.3623 -0.1447 C 0 0 0 0 0 0 3.4670 -1.3131 0.0459 C 0 0 0 0 0 0 4.7281 -0.9610 0.2898 N 0 0 0 0 0 0 4.9627 0.3299 0.3591 C 0 0 0 0 0 0 4.1122 1.3151 0.2107 N 0 0 0 0 0 0 6.2512 0.6879 0.6166 N 0 0 0 0 0 0 3.3191 -2.6426 0.0064 N 0 0 0 0 0 0 -1.3143 0.2966 -0.8940 C 0 0 0 0 0 0 -2.2111 -0.2355 0.5927 S 0 0 0 0 0 0 -3.9422 -0.1122 0.2574 C 0 0 0 0 0 0 -4.8375 -0.0081 1.3398 C 0 0 0 0 0 0 -6.2231 0.0907 1.1061 C 0 0 0 0 0 0 -6.7167 0.0821 -0.2130 C 0 0 0 0 0 0 -5.8241 -0.0276 -1.2971 C 0 0 0 0 0 0 -4.4378 -0.1260 -1.0641 C 0 0 0 0 0 0 1.0653 -2.6082 -1.3685 H 0 0 0 0 0 0 0.6533 -2.6249 0.3630 H 0 0 0 0 0 0 -0.5227 -2.1487 -0.8230 H 0 0 0 0 0 0 0.0521 2.5992 -0.5327 H 0 0 0 0 0 0 6.9578 -0.0202 0.5078 H 0 0 0 0 0 0 6.4971 1.6523 0.4646 H 0 0 0 0 0 0 2.4130 -3.0461 0.1701 H 0 0 0 0 0 0 4.1090 -3.1809 0.3291 H 0 0 0 0 0 0 -1.4715 -0.3968 -1.7197 H 0 0 0 0 0 0 -1.7221 1.2553 -1.2177 H 0 0 0 0 0 0 -4.4595 -0.0017 2.3519 H 0 0 0 0 0 0 -6.9059 0.1725 1.9395 H 0 0 0 0 0 0 -7.7799 0.1571 -0.3926 H 0 0 0 0 0 0 -6.2036 -0.0388 -2.3086 H 0 0 0 0 0 0 -3.7722 -0.2186 -1.9075 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814999 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -140.926 > 6.11572e-05 > 1 $$$$ ZINC03814907 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.3206 1.8459 1.4272 C 0 0 0 0 0 0 -2.9786 1.4837 1.1978 C 0 0 0 0 0 0 -2.6695 0.2834 0.5256 C 0 0 0 0 0 0 -3.7184 -0.5539 0.0840 C 0 0 0 0 0 0 -5.0605 -0.1917 0.3132 C 0 0 0 0 0 0 -5.3624 1.0081 0.9847 C 0 0 0 0 0 0 -6.3355 -1.2194 -0.2294 Cl 0 0 0 0 0 0 -1.3793 -0.0341 0.3222 N 0 0 0 0 0 0 -0.8102 -1.1944 -0.3394 C 0 0 0 0 0 0 0.7138 -1.1656 -0.3404 C 0 0 0 0 0 0 1.4478 -2.3015 -0.7246 C 0 0 0 0 0 0 2.8560 -2.2392 -0.7033 C 0 0 0 0 0 0 3.4950 -1.0490 -0.3018 C 0 0 0 0 0 0 2.6593 0.0458 0.0686 C 0 0 0 0 0 0 1.3028 -0.0094 0.0478 N 0 0 0 0 0 0 3.3585 1.2113 0.4563 C 0 0 0 0 0 0 4.6988 1.2978 0.4659 N 0 0 0 0 0 0 5.3473 0.2038 0.0977 C 0 0 0 0 0 0 4.8408 -0.9579 -0.2774 N 0 0 0 0 0 0 6.6995 0.2780 0.1037 N 0 0 0 0 0 0 2.6900 2.3137 0.8210 N 0 0 0 0 0 0 -4.5498 2.7666 1.9432 H 0 0 0 0 0 0 -2.1897 2.1360 1.5442 H 0 0 0 0 0 0 -3.5122 -1.4782 -0.4329 H 0 0 0 0 0 0 -6.3925 1.2831 1.1592 H 0 0 0 0 0 0 -0.6333 0.5874 0.6233 H 0 0 0 0 0 0 -1.1485 -2.1012 0.1634 H 0 0 0 0 0 0 -1.1622 -1.2364 -1.3708 H 0 0 0 0 0 0 0.9419 -3.2061 -1.0275 H 0 0 0 0 0 0 3.4537 -3.0907 -0.9917 H 0 0 0 0 0 0 7.1094 1.0497 0.6031 H 0 0 0 0 0 0 7.2019 -0.5926 0.0595 H 0 0 0 0 0 0 1.7116 2.2950 0.5717 H 0 0 0 0 0 0 3.1717 3.1936 0.7445 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814907 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -89.7348 > 0.000132165 > 1 $$$$ ZINC03814996 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.0484 1.1508 -0.7110 C 0 0 0 0 0 0 4.4336 1.3816 -0.8180 C 0 0 0 0 0 0 5.3432 0.5188 -0.1789 C 0 0 0 0 0 0 4.8672 -0.5753 0.5673 C 0 0 0 0 0 0 3.4821 -0.8076 0.6751 C 0 0 0 0 0 0 2.5656 0.0563 0.0352 C 0 0 0 0 0 0 1.2391 -0.1374 0.1186 N 0 0 0 0 0 0 0.5149 -1.1867 0.8186 C 0 0 0 0 0 0 -0.9975 -1.0739 0.6739 C 0 0 0 0 0 0 -1.8406 -2.0956 1.1537 C 0 0 0 0 0 0 -3.1793 -2.0427 1.0478 N 0 0 0 0 0 0 -3.7077 -0.9490 0.4503 C 0 0 0 0 0 0 -2.8359 0.0847 -0.0323 C 0 0 0 0 0 0 -1.4860 0.0314 0.0764 N 0 0 0 0 0 0 -3.5079 1.1698 -0.6300 C 0 0 0 0 0 0 -4.8304 1.2728 -0.7515 N 0 0 0 0 0 0 -5.5102 0.2385 -0.2613 C 0 0 0 0 0 0 -5.0415 -0.8560 0.3269 N 0 0 0 0 0 0 -6.8297 0.3104 -0.3695 N 0 0 0 0 0 0 -2.8116 2.2058 -1.1204 N 0 0 0 0 0 0 7.0391 0.8016 -0.3097 Cl 0 0 0 0 0 0 2.3636 1.8219 -1.2083 H 0 0 0 0 0 0 4.7998 2.2207 -1.3907 H 0 0 0 0 0 0 5.5665 -1.2364 1.0570 H 0 0 0 0 0 0 3.1409 -1.6529 1.2528 H 0 0 0 0 0 0 0.6085 0.5083 -0.3438 H 0 0 0 0 0 0 0.8320 -2.1585 0.4376 H 0 0 0 0 0 0 0.7665 -1.1539 1.8796 H 0 0 0 0 0 0 -1.4362 -2.9758 1.6313 H 0 0 0 0 0 0 -7.4097 -0.4447 -0.0415 H 0 0 0 0 0 0 -7.2653 1.0950 -0.8259 H 0 0 0 0 0 0 -3.2941 3.0599 -1.3484 H 0 0 0 0 0 0 -1.8317 2.2595 -0.8865 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814996 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -63.3182 > 9.52241e-05 > 1 $$$$ ZINC03814840 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.3671 -2.8154 -0.6473 C 0 0 0 0 0 0 -2.3808 -1.3559 -0.7368 N 0 0 0 0 0 0 -1.6408 -0.8301 -1.8884 C 0 0 0 0 0 0 -0.2340 -0.3099 -1.6047 C 0 0 0 0 0 0 0.4463 0.4072 -2.6093 C 0 0 0 0 0 0 1.7473 0.8952 -2.3785 C 0 0 0 0 0 0 2.3965 0.6813 -1.1466 C 0 0 0 0 0 0 1.7096 -0.0362 -0.1380 C 0 0 0 0 0 0 0.4075 -0.5356 -0.3666 C 0 0 0 0 0 0 2.4045 -0.2114 1.0734 C 0 0 0 0 0 0 3.6413 0.2666 1.2592 N 0 0 0 0 0 0 4.1772 0.9099 0.2357 C 0 0 0 0 0 0 3.6390 1.1573 -0.9424 N 0 0 0 0 0 0 5.4338 1.3908 0.4232 N 0 0 0 0 0 0 1.8788 -0.8557 2.1236 N 0 0 0 0 0 0 -3.0048 -0.5697 0.1837 C 0 0 0 0 0 0 -2.7899 0.8305 0.2225 C 0 0 0 0 0 0 -3.4334 1.6389 1.1795 C 0 0 0 0 0 0 -4.3097 1.0631 2.1162 C 0 0 0 0 0 0 -4.5391 -0.3239 2.0912 C 0 0 0 0 0 0 -3.8929 -1.1310 1.1346 C 0 0 0 0 0 0 -2.1548 -3.1400 0.3721 H 0 0 0 0 0 0 -3.3323 -3.2255 -0.9470 H 0 0 0 0 0 0 -1.6005 -3.2588 -1.2844 H 0 0 0 0 0 0 -1.5668 -1.5907 -2.6671 H 0 0 0 0 0 0 -2.2239 -0.0250 -2.3383 H 0 0 0 0 0 0 -0.0291 0.5838 -3.5631 H 0 0 0 0 0 0 2.2706 1.4421 -3.1470 H 0 0 0 0 0 0 -0.1028 -1.0909 0.4047 H 0 0 0 0 0 0 5.7812 1.4134 1.3671 H 0 0 0 0 0 0 5.7720 2.0655 -0.2419 H 0 0 0 0 0 0 0.8890 -1.0337 2.1662 H 0 0 0 0 0 0 2.3759 -0.8090 2.9990 H 0 0 0 0 0 0 -2.1177 1.3116 -0.4710 H 0 0 0 0 0 0 -3.2505 2.7034 1.1936 H 0 0 0 0 0 0 -4.8045 1.6832 2.8501 H 0 0 0 0 0 0 -5.2142 -0.7721 2.8054 H 0 0 0 0 0 0 -4.1042 -2.1889 1.1434 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814840 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -118.714 > 0.000171152 > 1 $$$$ ZINC03814959 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.5220 -2.9247 1.2112 C 0 0 0 0 0 0 -1.4908 -1.4630 1.1675 N 0 0 0 0 0 0 -2.7756 -0.8248 1.4816 C 0 0 0 0 0 0 -3.3117 0.1141 0.4106 C 0 0 0 0 0 0 -3.1955 -0.2124 -0.9580 C 0 0 0 0 0 0 -3.6938 0.6632 -1.9421 C 0 0 0 0 0 0 -4.3161 1.8678 -1.5623 C 0 0 0 0 0 0 -4.4415 2.1948 -0.1984 C 0 0 0 0 0 0 -3.9426 1.3190 0.7857 C 0 0 0 0 0 0 -0.3746 -0.7633 0.8308 C 0 0 0 0 0 0 0.7173 -1.3791 0.1897 C 0 0 0 0 0 0 1.8481 -0.6097 -0.1401 C 0 0 0 0 0 0 2.9748 -1.1434 -0.7817 C 0 0 0 0 0 0 4.0415 -0.3966 -1.0621 N 0 0 0 0 0 0 3.9600 0.8721 -0.7106 C 0 0 0 0 0 0 2.9639 1.4881 -0.1112 N 0 0 0 0 0 0 1.8842 0.7447 0.1808 C 0 0 0 0 0 0 0.8502 1.3445 0.7937 N 0 0 0 0 0 0 -0.2397 0.6183 1.0951 C 0 0 0 0 0 0 5.0446 1.6411 -1.0051 N 0 0 0 0 0 0 3.0765 -2.4263 -1.1548 N 0 0 0 0 0 0 -1.6474 -3.3340 0.2080 H 0 0 0 0 0 0 -0.6008 -3.3253 1.6365 H 0 0 0 0 0 0 -2.3382 -3.3015 1.8291 H 0 0 0 0 0 0 -2.6757 -0.2832 2.4234 H 0 0 0 0 0 0 -3.5500 -1.5729 1.6565 H 0 0 0 0 0 0 -2.7150 -1.1343 -1.2518 H 0 0 0 0 0 0 -3.5966 0.4112 -2.9881 H 0 0 0 0 0 0 -4.6969 2.5407 -2.3169 H 0 0 0 0 0 0 -4.9197 3.1188 0.0928 H 0 0 0 0 0 0 -4.0435 1.5790 1.8294 H 0 0 0 0 0 0 0.6934 -2.4281 -0.0559 H 0 0 0 0 0 0 -1.0230 1.1748 1.5860 H 0 0 0 0 0 0 5.0982 2.5466 -0.5679 H 0 0 0 0 0 0 5.8965 1.1658 -1.2520 H 0 0 0 0 0 0 3.8777 -2.6632 -1.7214 H 0 0 0 0 0 0 2.2601 -2.9988 -1.2861 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814959 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -164.686 > 4.61202e-05 > 1 $$$$ ZINC03815005 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.0840 1.9417 -0.7690 C 0 0 0 0 0 0 1.6464 0.7079 -0.0609 C 0 0 0 0 0 0 0.7646 -0.1957 0.5829 C 0 0 0 0 0 0 1.3187 -1.3187 1.2111 C 0 0 0 0 0 0 2.6289 -1.5775 1.2566 N 0 0 0 0 0 0 3.4847 -0.7325 0.6599 C 0 0 0 0 0 0 3.0471 0.4163 -0.0171 C 0 0 0 0 0 0 4.0828 1.1909 -0.6010 C 0 0 0 0 0 0 5.3691 0.8595 -0.5025 N 0 0 0 0 0 0 5.6318 -0.2361 0.1734 C 0 0 0 0 0 0 4.7850 -1.0538 0.7480 N 0 0 0 0 0 0 6.9481 -0.5697 0.2792 N 0 0 0 0 0 0 3.9099 2.3154 -1.3062 N 0 0 0 0 0 0 -0.7489 -0.0209 0.6337 C 0 0 0 0 0 0 -1.4762 -0.4600 -0.9721 S 0 0 0 0 0 0 -3.2361 -0.4779 -0.7981 C 0 0 0 0 0 0 -4.0058 -1.1439 -1.7722 C 0 0 0 0 0 0 -5.4103 -1.1762 -1.6656 C 0 0 0 0 0 0 -6.0479 -0.5384 -0.5835 C 0 0 0 0 0 0 -5.2809 0.1320 0.3888 C 0 0 0 0 0 0 -3.8768 0.1643 0.2832 C 0 0 0 0 0 0 -6.0614 0.9168 1.7113 Cl 0 0 0 0 0 0 1.3137 1.9023 -1.8337 H 0 0 0 0 0 0 0.0041 2.0434 -0.7025 H 0 0 0 0 0 0 1.5030 2.8526 -0.3403 H 0 0 0 0 0 0 0.6880 -2.0419 1.7070 H 0 0 0 0 0 0 7.6000 -0.0930 -0.3209 H 0 0 0 0 0 0 7.1649 -1.4971 0.6055 H 0 0 0 0 0 0 4.7208 2.6895 -1.7755 H 0 0 0 0 0 0 3.0129 2.5491 -1.6947 H 0 0 0 0 0 0 -1.1737 -0.6748 1.3966 H 0 0 0 0 0 0 -1.0119 0.9965 0.9222 H 0 0 0 0 0 0 -3.5166 -1.6331 -2.6026 H 0 0 0 0 0 0 -5.9972 -1.6896 -2.4134 H 0 0 0 0 0 0 -7.1248 -0.5607 -0.4983 H 0 0 0 0 0 0 -3.3126 0.6903 1.0362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03815005 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -142.295 > 7.48678e-05 > 1 $$$$ ZINC03815001 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 7.8334 -0.0841 -0.3989 C 0 0 0 0 0 0 6.3413 0.0085 -0.1547 C 0 0 0 0 0 0 5.8358 -0.0321 1.1609 C 0 0 0 0 0 0 4.4482 0.0514 1.3869 C 0 0 0 0 0 0 3.5594 0.1709 0.3014 C 0 0 0 0 0 0 4.0635 0.2148 -1.0157 C 0 0 0 0 0 0 5.4516 0.1317 -1.2418 C 0 0 0 0 0 0 1.8250 0.2736 0.6272 S 0 0 0 0 0 0 0.9444 -0.2465 -0.8733 C 0 0 0 0 0 0 -0.5417 -0.4100 -0.5743 C 0 0 0 0 0 0 -1.0486 -1.7101 -0.4505 C 0 0 0 0 0 0 -2.3335 -1.9902 -0.2123 N 0 0 0 0 0 0 -3.2057 -0.9815 -0.0571 C 0 0 0 0 0 0 -2.8128 0.3631 -0.1413 C 0 0 0 0 0 0 -1.4419 0.6725 -0.4133 C 0 0 0 0 0 0 -0.9297 2.1090 -0.5329 C 0 0 0 0 0 0 -3.8596 1.3004 0.0559 C 0 0 0 0 0 0 -5.1187 0.9320 0.2856 N 0 0 0 0 0 0 -5.3405 -0.3621 0.3343 C 0 0 0 0 0 0 -4.4790 -1.3363 0.1774 N 0 0 0 0 0 0 -6.6271 -0.7369 0.5772 N 0 0 0 0 0 0 -3.7250 2.6318 0.0372 N 0 0 0 0 0 0 8.1322 -1.1265 -0.5120 H 0 0 0 0 0 0 8.1152 0.4546 -1.3041 H 0 0 0 0 0 0 8.3918 0.3449 0.4337 H 0 0 0 0 0 0 6.5072 -0.1276 2.0020 H 0 0 0 0 0 0 4.0638 0.0208 2.3960 H 0 0 0 0 0 0 3.4029 0.3187 -1.8614 H 0 0 0 0 0 0 5.8297 0.1650 -2.2534 H 0 0 0 0 0 0 1.3646 -1.1962 -1.2075 H 0 0 0 0 0 0 1.1002 0.4600 -1.6880 H 0 0 0 0 0 0 -0.4007 -2.5680 -0.5554 H 0 0 0 0 0 0 -1.4618 2.6406 -1.3223 H 0 0 0 0 0 0 -1.0613 2.6359 0.4120 H 0 0 0 0 0 0 0.1272 2.1892 -0.7731 H 0 0 0 0 0 0 -7.3400 -0.0345 0.4735 H 0 0 0 0 0 0 -6.8619 -1.7014 0.4091 H 0 0 0 0 0 0 -2.8241 3.0416 0.2134 H 0 0 0 0 0 0 -4.5224 3.1572 0.3626 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03815001 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -143.118 > 8.29568e-05 > 1 $$$$ ZINC03815000 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -6.9463 -0.0929 -1.8427 C 0 0 0 0 0 0 -5.9370 -0.0098 -0.7160 C 0 0 0 0 0 0 -6.3693 -0.0356 0.6259 C 0 0 0 0 0 0 -5.4296 0.0475 1.6717 C 0 0 0 0 0 0 -4.0553 0.1548 1.3815 C 0 0 0 0 0 0 -3.6190 0.1776 0.0399 C 0 0 0 0 0 0 -4.5608 0.1006 -1.0047 C 0 0 0 0 0 0 -1.9043 0.3145 -0.3665 S 0 0 0 0 0 0 -0.9484 -0.3052 1.0476 C 0 0 0 0 0 0 0.5197 -0.4462 0.6615 C 0 0 0 0 0 0 1.0157 -1.7340 0.4205 C 0 0 0 0 0 0 2.2857 -1.9957 0.0964 N 0 0 0 0 0 0 3.1527 -0.9783 -0.0280 C 0 0 0 0 0 0 2.7681 0.3570 0.1683 C 0 0 0 0 0 0 1.4136 0.6456 0.5303 C 0 0 0 0 0 0 0.9119 2.0699 0.7748 C 0 0 0 0 0 0 3.8058 1.3067 -0.0178 C 0 0 0 0 0 0 5.0501 0.9560 -0.3386 N 0 0 0 0 0 0 5.2684 -0.3324 -0.4753 C 0 0 0 0 0 0 4.4108 -1.3150 -0.3534 N 0 0 0 0 0 0 6.5429 -0.6899 -0.7964 N 0 0 0 0 0 0 3.6749 2.6339 0.0961 N 0 0 0 0 0 0 -7.2800 0.9063 -2.1235 H 0 0 0 0 0 0 -6.5109 -0.5692 -2.7218 H 0 0 0 0 0 0 -7.8182 -0.6753 -1.5433 H 0 0 0 0 0 0 -7.4219 -0.1158 0.8583 H 0 0 0 0 0 0 -5.7645 0.0318 2.6987 H 0 0 0 0 0 0 -3.3530 0.2271 2.1965 H 0 0 0 0 0 0 -4.2200 0.1246 -2.0298 H 0 0 0 0 0 0 -1.3529 -1.2759 1.3378 H 0 0 0 0 0 0 -1.0602 0.3439 1.9156 H 0 0 0 0 0 0 0.3714 -2.5975 0.4976 H 0 0 0 0 0 0 0.9989 2.6615 -0.1364 H 0 0 0 0 0 0 -0.1319 2.1325 1.0709 H 0 0 0 0 0 0 1.4833 2.5451 1.5726 H 0 0 0 0 0 0 7.1660 0.0362 -1.1073 H 0 0 0 0 0 0 6.6915 -1.6349 -1.1101 H 0 0 0 0 0 0 4.4590 3.1937 -0.2029 H 0 0 0 0 0 0 2.7680 3.0646 0.0470 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03815000 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -140.929 > 0.000120063 > 1 $$$$ ZINC03814859 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.9729 -3.8301 -0.3647 C 0 0 0 0 0 0 -1.5417 -2.4397 -0.4968 N 0 0 0 0 0 0 -0.3184 -2.2560 -1.2895 C 0 0 0 0 0 0 0.7919 -1.4800 -0.5903 C 0 0 0 0 0 0 1.1346 -1.7583 0.7468 C 0 0 0 0 0 0 2.1491 -0.9979 1.3616 C 0 0 0 0 0 0 2.7955 0.0168 0.6281 C 0 0 0 0 0 0 2.3750 0.2137 -0.7209 C 0 0 0 0 0 0 1.3926 -0.5135 -1.3124 N 0 0 0 0 0 0 3.0607 1.2432 -1.4041 C 0 0 0 0 0 0 4.0167 1.9959 -0.8352 N 0 0 0 0 0 0 4.3020 1.7050 0.4245 C 0 0 0 0 0 0 3.7665 0.7683 1.1878 N 0 0 0 0 0 0 5.2651 2.4562 1.0096 N 0 0 0 0 0 0 2.7622 1.5242 -2.6795 N 0 0 0 0 0 0 -2.2074 -1.4115 0.0922 C 0 0 0 0 0 0 -2.0695 -0.0835 -0.3809 C 0 0 0 0 0 0 -2.7581 0.9790 0.2354 C 0 0 0 0 0 0 -3.5991 0.7307 1.3339 C 0 0 0 0 0 0 -3.7502 -0.5816 1.8147 C 0 0 0 0 0 0 -3.0607 -1.6437 1.1982 C 0 0 0 0 0 0 -4.4428 2.0308 2.0894 Cl 0 0 0 0 0 0 -1.5959 -4.2612 0.5635 H 0 0 0 0 0 0 -3.0616 -3.9026 -0.3599 H 0 0 0 0 0 0 -1.6213 -4.4478 -1.1921 H 0 0 0 0 0 0 0.1047 -3.2185 -1.5784 H 0 0 0 0 0 0 -0.5773 -1.7561 -2.2241 H 0 0 0 0 0 0 0.6058 -2.5297 1.2867 H 0 0 0 0 0 0 2.4314 -1.1764 2.3879 H 0 0 0 0 0 0 5.8479 3.0039 0.3987 H 0 0 0 0 0 0 5.6553 2.1059 1.8682 H 0 0 0 0 0 0 1.9158 1.0846 -3.0138 H 0 0 0 0 0 0 2.9937 2.4362 -3.0347 H 0 0 0 0 0 0 -1.4369 0.1451 -1.2253 H 0 0 0 0 0 0 -2.6406 1.9861 -0.1359 H 0 0 0 0 0 0 -4.3942 -0.7728 2.6600 H 0 0 0 0 0 0 -3.1906 -2.6360 1.6017 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814859 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -83.9269 > 9.55381e-05 > 1 $$$$ ZINC03814906 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.1377 -3.2063 -0.3220 C 0 0 0 0 0 0 2.2489 -2.0904 -0.0169 N 0 0 0 0 0 0 0.9940 -2.4598 0.6424 C 0 0 0 0 0 0 -0.2205 -1.6596 0.1887 C 0 0 0 0 0 0 -0.5117 -1.5141 -1.1811 C 0 0 0 0 0 0 -1.6219 -0.7346 -1.5614 C 0 0 0 0 0 0 -2.4113 -0.1225 -0.5674 C 0 0 0 0 0 0 -2.0308 -0.3377 0.7908 C 0 0 0 0 0 0 -0.9573 -1.0833 1.1587 N 0 0 0 0 0 0 -2.8602 0.3008 1.7399 C 0 0 0 0 0 0 -3.9107 1.0676 1.4042 N 0 0 0 0 0 0 -4.1447 1.1826 0.1061 C 0 0 0 0 0 0 -3.4766 0.6381 -0.8958 N 0 0 0 0 0 0 -5.2020 1.9522 -0.2461 N 0 0 0 0 0 0 -2.6111 0.1729 3.0500 N 0 0 0 0 0 0 2.6080 -0.7980 -0.2222 C 0 0 0 0 0 0 2.4864 0.1239 0.8434 C 0 0 0 0 0 0 2.8495 1.4739 0.6781 C 0 0 0 0 0 0 3.3384 1.9234 -0.5613 C 0 0 0 0 0 0 3.4538 1.0205 -1.6342 C 0 0 0 0 0 0 3.0891 -0.3316 -1.4770 C 0 0 0 0 0 0 3.1961 -1.3622 -2.8642 Cl 0 0 0 0 0 0 3.1890 -3.9035 0.5152 H 0 0 0 0 0 0 2.7829 -3.7508 -1.1981 H 0 0 0 0 0 0 4.1529 -2.8617 -0.5248 H 0 0 0 0 0 0 0.7752 -3.5128 0.4613 H 0 0 0 0 0 0 1.1152 -2.3566 1.7216 H 0 0 0 0 0 0 0.1285 -1.9779 -1.9181 H 0 0 0 0 0 0 -1.8687 -0.5929 -2.6025 H 0 0 0 0 0 0 -5.8625 2.1731 0.4804 H 0 0 0 0 0 0 -5.5349 1.8573 -1.1907 H 0 0 0 0 0 0 -1.7103 -0.2354 3.2587 H 0 0 0 0 0 0 -2.9666 0.8774 3.6734 H 0 0 0 0 0 0 2.1154 -0.2005 1.8042 H 0 0 0 0 0 0 2.7509 2.1631 1.5044 H 0 0 0 0 0 0 3.6157 2.9596 -0.6923 H 0 0 0 0 0 0 3.8134 1.3667 -2.5917 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814906 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -67.0599 > 0.000190085 > 1 $$$$ ZINC03814982 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 7.7350 1.2417 0.2858 C 0 0 0 0 0 0 7.0886 -0.0163 0.1613 O 0 0 0 0 0 0 5.7256 -0.0297 -0.0383 C 0 0 0 0 0 0 5.1125 -1.2918 -0.1651 C 0 0 0 0 0 0 3.7242 -1.4036 -0.3710 C 0 0 0 0 0 0 2.9266 -0.2449 -0.4535 C 0 0 0 0 0 0 3.5292 1.0229 -0.3271 C 0 0 0 0 0 0 4.9185 1.1324 -0.1213 C 0 0 0 0 0 0 1.4304 -0.3626 -0.6687 C 0 0 0 0 0 0 0.6671 -0.4634 0.6599 C 0 0 0 0 0 0 -0.8315 -0.5815 0.4550 C 0 0 0 0 0 0 -1.6425 0.5581 0.3491 C 0 0 0 0 0 0 -3.0261 0.3809 0.1555 C 0 0 0 0 0 0 -3.9277 1.4511 0.0367 C 0 0 0 0 0 0 -5.2343 1.2535 -0.1314 N 0 0 0 0 0 0 -5.6198 -0.0065 -0.1889 C 0 0 0 0 0 0 -4.8808 -1.0905 -0.0917 N 0 0 0 0 0 0 -3.5618 -0.9053 0.0828 C 0 0 0 0 0 0 -2.7756 -1.9939 0.1868 N 0 0 0 0 0 0 -1.4542 -1.8362 0.3673 C 0 0 0 0 0 0 -6.9538 -0.2111 -0.3716 N 0 0 0 0 0 0 -3.5582 2.7384 0.0852 N 0 0 0 0 0 0 7.3613 1.7984 1.1461 H 0 0 0 0 0 0 8.8032 1.0838 0.4346 H 0 0 0 0 0 0 7.6134 1.8432 -0.6160 H 0 0 0 0 0 0 5.7182 -2.1840 -0.1032 H 0 0 0 0 0 0 3.2779 -2.3830 -0.4642 H 0 0 0 0 0 0 2.9291 1.9191 -0.3867 H 0 0 0 0 0 0 5.3413 2.1207 -0.0300 H 0 0 0 0 0 0 1.0836 0.4999 -1.2395 H 0 0 0 0 0 0 1.2283 -1.2382 -1.2873 H 0 0 0 0 0 0 1.0206 -1.3263 1.2267 H 0 0 0 0 0 0 0.8763 0.4110 1.2779 H 0 0 0 0 0 0 -1.2095 1.5444 0.4177 H 0 0 0 0 0 0 -0.8768 -2.7462 0.4424 H 0 0 0 0 0 0 -7.3017 -1.1413 -0.2059 H 0 0 0 0 0 0 -7.5662 0.5734 -0.2227 H 0 0 0 0 0 0 -4.2661 3.4279 -0.1206 H 0 0 0 0 0 0 -2.6020 3.0282 -0.0264 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814982 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -159.009 > 5.62434e-05 > 1 $$$$ ZINC03814890 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.7433 -1.4975 1.0510 C 0 0 0 0 0 0 4.1146 -1.7559 0.8631 C 0 0 0 0 0 0 4.9198 -0.8412 0.1579 C 0 0 0 0 0 0 4.3475 0.3403 -0.3623 C 0 0 0 0 0 0 2.9749 0.5962 -0.1728 C 0 0 0 0 0 0 2.1651 -0.3207 0.5343 C 0 0 0 0 0 0 0.8513 -0.1038 0.7310 N 0 0 0 0 0 0 0.0759 1.0463 0.2904 C 0 0 0 0 0 0 -1.4196 0.8917 0.6200 C 0 0 1 0 0 0 -2.1804 2.1978 0.3357 C 0 0 0 0 0 0 -3.6541 2.1064 0.7578 C 0 0 0 0 0 0 -4.3285 0.8475 0.2487 C 0 0 0 0 0 0 -3.5839 -0.2747 -0.1683 C 0 0 0 0 0 0 -4.3433 -1.3676 -0.6133 C 0 0 0 0 0 0 -5.6798 -1.3531 -0.6327 N 0 0 0 0 0 0 -6.2541 -0.2389 -0.2136 C 0 0 0 0 0 0 -5.6724 0.8583 0.2301 N 0 0 0 0 0 0 -7.6101 -0.2186 -0.2323 N 0 0 0 0 0 0 -3.7708 -2.4908 -1.0474 N 0 0 0 0 0 0 -2.0581 -0.2901 -0.1451 C 0 0 0 0 0 0 5.3047 1.4863 -1.2328 Cl 0 0 0 0 0 0 6.5984 -1.1892 -0.0546 Cl 0 0 0 0 0 0 2.1440 -2.2132 1.5950 H 0 0 0 0 0 0 4.5531 -2.6590 1.2606 H 0 0 0 0 0 0 2.5602 1.5061 -0.5785 H 0 0 0 0 0 0 0.3476 -0.7874 1.2799 H 0 0 0 0 0 0 0.4729 1.9367 0.7812 H 0 0 0 0 0 0 0.2086 1.1901 -0.7833 H 0 0 0 0 0 0 -1.5166 0.6992 1.6903 H 0 0 0 0 0 0 -1.7086 3.0392 0.8434 H 0 0 0 0 0 0 -2.1306 2.4114 -0.7328 H 0 0 0 0 0 0 -3.7306 2.1083 1.8453 H 0 0 0 0 0 0 -4.2003 2.9813 0.4031 H 0 0 0 0 0 0 -8.0632 -1.1131 -0.3066 H 0 0 0 0 0 0 -8.0471 0.4999 0.3183 H 0 0 0 0 0 0 -2.8089 -2.4634 -1.3395 H 0 0 0 0 0 0 -4.3726 -3.1373 -1.5323 H 0 0 0 0 0 0 -1.7217 -0.2778 -1.1827 H 0 0 0 0 0 0 -1.7142 -1.2333 0.2812 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814890 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 9_S_8_20_10_29 > -138.777 > 0.000146806 > 1 $$$$ ZINC03814878 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 4.1585 -0.5627 -1.5390 C 0 0 0 0 0 0 3.8537 -1.2737 -0.3646 C 0 0 0 0 0 0 3.0736 -0.6875 0.6523 C 0 0 0 0 0 0 2.5781 0.6388 0.4917 C 0 0 0 0 0 0 2.9015 1.3476 -0.6927 C 0 0 0 0 0 0 3.6834 0.7503 -1.6990 C 0 0 0 0 0 0 2.3243 2.9616 -0.9400 Cl 0 0 0 0 0 0 1.8064 1.2853 1.3989 N 0 0 0 0 0 0 0.7569 0.7617 2.2641 C 0 0 0 0 0 0 -0.3210 -0.0282 1.4923 C 0 0 1 0 0 0 -1.3398 -0.6498 2.4611 C 0 0 0 0 0 0 -2.3591 -1.5346 1.7294 C 0 0 0 0 0 0 -2.9622 -0.8492 0.5186 C 0 0 0 0 0 0 -2.3377 0.2561 -0.0945 C 0 0 0 0 0 0 -3.0059 0.7820 -1.2104 C 0 0 0 0 0 0 -4.1545 0.2712 -1.6658 N 0 0 0 0 0 0 -4.6340 -0.7636 -0.9976 C 0 0 0 0 0 0 -4.1155 -1.3624 0.0566 N 0 0 0 0 0 0 -5.7991 -1.2856 -1.4555 N 0 0 0 0 0 0 -2.5309 1.8298 -1.8849 N 0 0 0 0 0 0 -1.0298 0.8417 0.4295 C 0 0 0 0 0 0 2.7986 -1.6352 2.0737 Cl 0 0 0 0 0 0 4.7584 -1.0218 -2.3117 H 0 0 0 0 0 0 4.2266 -2.2792 -0.2343 H 0 0 0 0 0 0 3.9145 1.3038 -2.5974 H 0 0 0 0 0 0 1.7013 2.2681 1.1789 H 0 0 0 0 0 0 0.2893 1.6058 2.7732 H 0 0 0 0 0 0 1.1944 0.1565 3.0575 H 0 0 0 0 0 0 0.1608 -0.8599 0.9759 H 0 0 0 0 0 0 -1.8707 0.1498 2.9791 H 0 0 0 0 0 0 -0.8332 -1.2362 3.2280 H 0 0 0 0 0 0 -3.1542 -1.8342 2.4130 H 0 0 0 0 0 0 -1.8771 -2.4506 1.3872 H 0 0 0 0 0 0 -6.0589 -1.0265 -2.3915 H 0 0 0 0 0 0 -6.0232 -2.2101 -1.1306 H 0 0 0 0 0 0 -3.1400 2.2616 -2.5610 H 0 0 0 0 0 0 -1.8048 2.3993 -1.4850 H 0 0 0 0 0 0 -1.2626 1.8196 0.8524 H 0 0 0 0 0 0 -0.3532 1.0172 -0.4080 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814878 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 10_S_9_21_11_29 > -126.066 > 0.000102563 > 1 $$$$ ZINC03814880 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.6848 -3.3793 1.2146 C 0 0 0 0 0 0 -1.5497 -2.3997 0.1373 N 0 0 0 0 0 0 -0.3837 -2.6239 -0.7231 C 0 0 0 0 0 0 0.9015 -1.9759 -0.1632 C 0 0 1 0 0 0 2.1321 -2.4197 -0.9736 C 0 0 0 0 0 0 3.4395 -1.8802 -0.3764 C 0 0 0 0 0 0 3.3775 -0.3915 -0.0987 C 0 0 0 0 0 0 2.1479 0.2835 0.0352 C 0 0 0 0 0 0 2.2415 1.6591 0.2941 C 0 0 0 0 0 0 3.4154 2.2891 0.4091 N 0 0 0 0 0 0 4.4932 1.5388 0.2595 C 0 0 0 0 0 0 4.5563 0.2433 0.0208 N 0 0 0 0 0 0 5.6865 2.1732 0.3755 N 0 0 0 0 0 0 1.1571 2.4219 0.4387 N 0 0 0 0 0 0 0.8084 -0.4337 -0.1043 C 0 0 0 0 0 0 -2.3653 -1.3160 0.0495 C 0 0 0 0 0 0 -2.5735 -0.6472 -1.1814 C 0 0 0 0 0 0 -3.4068 0.4857 -1.2566 C 0 0 0 0 0 0 -4.0472 0.9686 -0.1024 C 0 0 0 0 0 0 -3.8554 0.3149 1.1268 C 0 0 0 0 0 0 -3.0230 -0.8186 1.2009 C 0 0 0 0 0 0 -5.0634 2.3583 -0.1944 Cl 0 0 0 0 0 0 -1.2061 -3.0145 2.1242 H 0 0 0 0 0 0 -2.7358 -3.5734 1.4337 H 0 0 0 0 0 0 -1.2300 -4.3370 0.9594 H 0 0 0 0 0 0 -0.5560 -2.2784 -1.7404 H 0 0 0 0 0 0 -0.2261 -3.6983 -0.8277 H 0 0 0 0 0 0 1.0488 -2.3402 0.8551 H 0 0 0 0 0 0 2.1828 -3.5068 -1.0344 H 0 0 0 0 0 0 2.0332 -2.0545 -1.9966 H 0 0 0 0 0 0 3.6566 -2.3860 0.5646 H 0 0 0 0 0 0 4.2731 -2.0915 -1.0471 H 0 0 0 0 0 0 6.4846 1.5822 0.5304 H 0 0 0 0 0 0 5.6622 3.0771 0.8150 H 0 0 0 0 0 0 0.2427 2.0674 0.2149 H 0 0 0 0 0 0 1.2767 3.4207 0.4893 H 0 0 0 0 0 0 0.3427 -0.0609 -1.0171 H 0 0 0 0 0 0 0.1577 -0.1406 0.7206 H 0 0 0 0 0 0 -2.1166 -0.9932 -2.0940 H 0 0 0 0 0 0 -3.5586 0.9829 -2.2030 H 0 0 0 0 0 0 -4.3449 0.6853 2.0152 H 0 0 0 0 0 0 -2.8865 -1.2867 2.1636 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814880 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_3_15_5_28 > -143.34 > 8.56509e-05 > 1 $$$$ ZINC03814877 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -5.3991 0.5955 -0.3187 C 0 0 0 0 0 0 -4.6052 1.6637 0.1412 C 0 0 0 0 0 0 -3.2399 1.4616 0.4219 C 0 0 0 0 0 0 -2.6576 0.1839 0.2436 C 0 0 0 0 0 0 -3.4607 -0.8834 -0.2185 C 0 0 0 0 0 0 -4.8259 -0.6773 -0.4981 C 0 0 0 0 0 0 -5.7977 -1.9860 -1.0612 Cl 0 0 0 0 0 0 -1.3482 0.0141 0.5190 N 0 0 0 0 0 0 -0.5586 -1.2010 0.3950 C 0 0 0 0 0 0 0.9252 -0.9559 0.7226 C 0 0 1 0 0 0 1.7001 -2.2836 0.7689 C 0 0 0 0 0 0 3.1609 -2.0802 1.1953 C 0 0 0 0 0 0 3.8441 -0.9734 0.4165 C 0 0 0 0 0 0 3.1063 0.0160 -0.2648 C 0 0 0 0 0 0 3.8727 0.9780 -0.9402 C 0 0 0 0 0 0 5.2095 0.9639 -0.9352 N 0 0 0 0 0 0 5.7767 -0.0189 -0.2575 C 0 0 0 0 0 0 5.1881 -0.9834 0.4224 N 0 0 0 0 0 0 7.1329 -0.0376 -0.2493 N 0 0 0 0 0 0 3.3072 1.9672 -1.6330 N 0 0 0 0 0 0 1.5802 0.0286 -0.2737 C 0 0 0 0 0 0 -2.2882 2.7925 0.9830 Cl 0 0 0 0 0 0 -6.4464 0.7505 -0.5340 H 0 0 0 0 0 0 -5.0417 2.6416 0.2797 H 0 0 0 0 0 0 -3.0447 -1.8685 -0.3629 H 0 0 0 0 0 0 -0.8731 0.8356 0.8753 H 0 0 0 0 0 0 -0.6578 -1.6010 -0.6156 H 0 0 0 0 0 0 -0.9691 -1.9496 1.0747 H 0 0 0 0 0 0 0.9878 -0.5211 1.7222 H 0 0 0 0 0 0 1.2186 -2.9890 1.4464 H 0 0 0 0 0 0 1.6807 -2.7402 -0.2216 H 0 0 0 0 0 0 3.2077 -1.8209 2.2531 H 0 0 0 0 0 0 3.7193 -3.0092 1.0743 H 0 0 0 0 0 0 7.5594 -0.6024 0.4645 H 0 0 0 0 0 0 7.5853 0.8178 -0.5220 H 0 0 0 0 0 0 2.3343 1.9122 -1.8817 H 0 0 0 0 0 0 3.9070 2.5118 -2.2318 H 0 0 0 0 0 0 1.2644 -0.2156 -1.2888 H 0 0 0 0 0 0 1.2275 1.0415 -0.0748 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814877 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 10_S_9_21_11_29 > -135.492 > 7.47441e-05 > 1 $$$$ ZINC03814929 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.1909 2.4413 -1.8985 C 0 0 0 0 0 0 3.4153 1.4484 -1.2445 O 0 0 0 0 0 0 4.0695 0.5290 -0.4462 C 0 0 0 0 0 0 5.4735 0.5074 -0.2515 C 0 0 0 0 0 0 6.0648 -0.4631 0.5802 C 0 0 0 0 0 0 5.2630 -1.4214 1.2263 C 0 0 0 0 0 0 3.8684 -1.4103 1.0407 C 0 0 0 0 0 0 3.2726 -0.4394 0.2070 C 0 0 0 0 0 0 1.9447 -0.3986 0.0077 N 0 0 0 0 0 0 0.9046 -1.1937 0.6379 C 0 0 0 0 0 0 -0.4728 -0.8573 0.0979 C 0 0 0 0 0 0 -0.7015 -0.8171 -1.2906 C 0 0 0 0 0 0 -1.9853 -0.4687 -1.7564 C 0 0 0 0 0 0 -3.0014 -0.1653 -0.8278 C 0 0 0 0 0 0 -2.6603 -0.2337 0.5557 C 0 0 0 0 0 0 -1.4223 -0.5630 1.0053 N 0 0 0 0 0 0 -3.7186 0.0831 1.4369 C 0 0 0 0 0 0 -4.9448 0.4386 1.0184 N 0 0 0 0 0 0 -5.1214 0.4516 -0.2937 C 0 0 0 0 0 0 -4.2386 0.1817 -1.2397 N 0 0 0 0 0 0 -6.3563 0.7986 -0.7288 N 0 0 0 0 0 0 -3.5245 0.0583 2.7621 N 0 0 0 0 0 0 4.7212 3.0696 -1.1816 H 0 0 0 0 0 0 4.9072 1.9962 -2.5903 H 0 0 0 0 0 0 3.5322 3.0879 -2.4782 H 0 0 0 0 0 0 6.1209 1.2257 -0.7294 H 0 0 0 0 0 0 7.1359 -0.4713 0.7228 H 0 0 0 0 0 0 5.7161 -2.1657 1.8649 H 0 0 0 0 0 0 3.2686 -2.1528 1.5445 H 0 0 0 0 0 0 1.6221 0.3844 -0.5472 H 0 0 0 0 0 0 1.0943 -2.2537 0.4663 H 0 0 0 0 0 0 0.9276 -1.0307 1.7166 H 0 0 0 0 0 0 0.0990 -1.0522 -1.9774 H 0 0 0 0 0 0 -2.2000 -0.4286 -2.8134 H 0 0 0 0 0 0 -6.9851 1.2090 -0.0589 H 0 0 0 0 0 0 -6.4571 1.0242 -1.7040 H 0 0 0 0 0 0 -2.5547 -0.0163 3.0382 H 0 0 0 0 0 0 -4.1477 0.5822 3.3522 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814929 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -90.4541 > 7.16148e-05 > 1 $$$$ ZINC03814903 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -7.6956 0.2829 -0.3596 C 0 0 0 0 0 0 -6.7014 1.0740 0.2743 O 0 0 0 0 0 0 -5.3829 0.7057 0.1223 C 0 0 0 0 0 0 -4.4191 1.5079 0.7633 C 0 0 0 0 0 0 -3.0474 1.2079 0.6632 C 0 0 0 0 0 0 -2.6177 0.0947 -0.0839 C 0 0 0 0 0 0 -3.5753 -0.7156 -0.7296 C 0 0 0 0 0 0 -4.9474 -0.4140 -0.6286 C 0 0 0 0 0 0 -1.3034 -0.1687 -0.1635 N 0 0 0 0 0 0 -0.6189 -1.2370 -0.8682 C 0 0 0 0 0 0 0.8934 -1.1692 -0.6895 C 0 0 0 0 0 0 1.7085 -2.2361 -1.1070 C 0 0 0 0 0 0 3.1022 -2.1402 -0.9178 C 0 0 0 0 0 0 3.6467 -0.9859 -0.3202 C 0 0 0 0 0 0 2.7339 0.0389 0.0679 C 0 0 0 0 0 0 1.3914 -0.0487 -0.1143 N 0 0 0 0 0 0 3.3405 1.1717 0.6565 C 0 0 0 0 0 0 4.6673 1.2912 0.8283 N 0 0 0 0 0 0 5.3939 0.2622 0.4208 C 0 0 0 0 0 0 4.9771 -0.8634 -0.1325 N 0 0 0 0 0 0 6.7333 0.3703 0.5895 N 0 0 0 0 0 0 2.5938 2.2083 1.0600 N 0 0 0 0 0 0 -8.6788 0.7012 -0.1448 H 0 0 0 0 0 0 -7.5695 0.2773 -1.4431 H 0 0 0 0 0 0 -7.6857 -0.7427 0.0118 H 0 0 0 0 0 0 -4.7377 2.3639 1.3393 H 0 0 0 0 0 0 -2.3319 1.8409 1.1668 H 0 0 0 0 0 0 -3.2736 -1.5747 -1.3085 H 0 0 0 0 0 0 -5.6459 -1.0591 -1.1378 H 0 0 0 0 0 0 -0.6236 0.4376 0.2868 H 0 0 0 0 0 0 -0.9774 -2.1999 -0.5026 H 0 0 0 0 0 0 -0.8507 -1.1791 -1.9323 H 0 0 0 0 0 0 1.2741 -3.1139 -1.5613 H 0 0 0 0 0 0 3.7604 -2.9385 -1.2257 H 0 0 0 0 0 0 7.0547 1.0916 1.2135 H 0 0 0 0 0 0 7.2699 -0.4771 0.5112 H 0 0 0 0 0 0 1.6481 2.1908 0.7058 H 0 0 0 0 0 0 3.0445 3.1042 1.1379 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814903 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -95.7882 > 0.000149765 > 1 $$$$ ZINC03814931 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -6.6630 2.2290 0.6246 C 0 0 0 0 0 0 -5.2574 2.0274 0.6245 O 0 0 0 0 0 0 -4.7705 0.8356 0.1319 C 0 0 0 0 0 0 -5.5827 -0.2055 -0.3817 C 0 0 0 0 0 0 -4.9955 -1.3907 -0.8648 C 0 0 0 0 0 0 -3.5975 -1.5513 -0.8420 C 0 0 0 0 0 0 -2.7764 -0.5228 -0.3337 C 0 0 0 0 0 0 -3.3712 0.6611 0.1488 C 0 0 0 0 0 0 -1.4380 -0.6453 -0.2988 N 0 0 0 0 0 0 -0.6011 -1.7455 -0.7412 C 0 0 0 0 0 0 0.8814 -1.4697 -0.5182 C 0 0 0 0 0 0 1.8314 -2.4888 -0.7078 C 0 0 0 0 0 0 3.1929 -2.1979 -0.4862 C 0 0 0 0 0 0 3.5720 -0.9018 -0.0831 C 0 0 0 0 0 0 2.5315 0.0594 0.0821 C 0 0 0 0 0 0 1.2196 -0.2162 -0.1327 N 0 0 0 0 0 0 2.9751 1.3399 0.4837 C 0 0 0 0 0 0 4.2688 1.6428 0.6816 N 0 0 0 0 0 0 5.1261 0.6523 0.4903 C 0 0 0 0 0 0 4.8680 -0.5928 0.1299 N 0 0 0 0 0 0 6.4336 0.9450 0.6878 N 0 0 0 0 0 0 2.0974 2.3346 0.6707 N 0 0 0 0 0 0 -7.0693 2.2036 -0.3874 H 0 0 0 0 0 0 -6.8853 3.2102 1.0439 H 0 0 0 0 0 0 -7.1724 1.4852 1.2386 H 0 0 0 0 0 0 -6.6579 -0.1201 -0.4162 H 0 0 0 0 0 0 -5.6201 -2.1805 -1.2549 H 0 0 0 0 0 0 -3.1708 -2.4686 -1.2179 H 0 0 0 0 0 0 -2.7554 1.4563 0.5419 H 0 0 0 0 0 0 -0.8568 0.1103 0.0533 H 0 0 0 0 0 0 -0.8790 -2.6516 -0.2015 H 0 0 0 0 0 0 -0.7696 -1.9273 -1.8033 H 0 0 0 0 0 0 1.5228 -3.4767 -1.0155 H 0 0 0 0 0 0 3.9514 -2.9539 -0.6223 H 0 0 0 0 0 0 6.6368 1.7954 1.1862 H 0 0 0 0 0 0 7.0631 0.1659 0.7819 H 0 0 0 0 0 0 1.1776 2.1463 0.2982 H 0 0 0 0 0 0 2.4389 3.2790 0.6137 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814931 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -86.4708 > 0.000147823 > 1 $$$$ ZINC03814972 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.7804 -1.7348 -0.7633 C 0 0 0 0 0 0 1.4396 -0.3974 -0.4211 C 0 0 0 0 0 0 0.6345 0.7587 -0.2682 C 0 0 0 0 0 0 1.2735 1.9684 0.0381 C 0 0 0 0 0 0 2.5940 2.0915 0.2086 N 0 0 0 0 0 0 3.3763 1.0085 0.0745 C 0 0 0 0 0 0 2.8526 -0.2543 -0.2435 C 0 0 0 0 0 0 3.8190 -1.2875 -0.3522 C 0 0 0 0 0 0 5.1196 -1.0759 -0.1588 N 0 0 0 0 0 0 5.4661 0.1576 0.1322 C 0 0 0 0 0 0 4.6905 1.2051 0.2640 N 0 0 0 0 0 0 6.7974 0.3735 0.3207 N 0 0 0 0 0 0 3.5599 -2.5660 -0.6519 N 0 0 0 0 0 0 -0.8772 0.7671 -0.4423 C 0 0 0 0 0 0 -1.5810 0.1278 0.6578 N 0 0 0 0 0 0 -2.9075 -0.0818 0.7655 C 0 0 0 0 0 0 -3.4060 -0.6872 1.9378 C 0 0 0 0 0 0 -4.7868 -0.9237 2.0862 C 0 0 0 0 0 0 -5.6795 -0.5558 1.0613 C 0 0 0 0 0 0 -5.1896 0.0488 -0.1115 C 0 0 0 0 0 0 -3.8088 0.2857 -0.2598 C 0 0 0 0 0 0 -6.2818 0.4994 -1.3684 Cl 0 0 0 0 0 0 1.0015 -2.4754 0.0056 H 0 0 0 0 0 0 -0.3040 -1.6915 -0.8321 H 0 0 0 0 0 0 1.1330 -2.0974 -1.7286 H 0 0 0 0 0 0 0.7023 2.8770 0.1607 H 0 0 0 0 0 0 7.3824 -0.4345 0.4525 H 0 0 0 0 0 0 7.0637 1.2453 0.7483 H 0 0 0 0 0 0 4.3538 -3.1601 -0.8382 H 0 0 0 0 0 0 2.6868 -2.8320 -1.0727 H 0 0 0 0 0 0 -1.2270 1.7977 -0.5263 H 0 0 0 0 0 0 -1.1335 0.2857 -1.3872 H 0 0 0 0 0 0 -1.0100 -0.1221 1.4537 H 0 0 0 0 0 0 -2.7358 -0.9761 2.7346 H 0 0 0 0 0 0 -5.1611 -1.3873 2.9871 H 0 0 0 0 0 0 -6.7390 -0.7358 1.1722 H 0 0 0 0 0 0 -3.4604 0.7515 -1.1687 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814972 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -137.195 > 0.000153805 > 1 $$$$ ZINC03814913 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.5792 -1.0824 -0.0480 C 0 0 0 0 0 0 3.2050 -1.3071 -0.2592 C 0 0 0 0 0 0 2.2547 -0.3685 0.1992 C 0 0 0 0 0 0 2.6923 0.7971 0.8721 C 0 0 0 0 0 0 4.0670 1.0168 1.0805 C 0 0 0 0 0 0 5.0097 0.0785 0.6210 C 0 0 0 0 0 0 6.6931 0.3497 0.8777 Cl 0 0 0 0 0 0 1.5523 1.9645 1.4494 Cl 0 0 0 0 0 0 0.9391 -0.5617 0.0085 N 0 0 0 0 0 0 0.2244 -1.6526 -0.6277 C 0 0 0 0 0 0 -1.2852 -1.4379 -0.5997 C 0 0 0 0 0 0 -2.1533 -2.3901 -1.1621 C 0 0 0 0 0 0 -3.5425 -2.1533 -1.1135 C 0 0 0 0 0 0 -4.0293 -0.9765 -0.5093 C 0 0 0 0 0 0 -3.0651 -0.0731 0.0273 C 0 0 0 0 0 0 -1.7278 -0.3007 -0.0128 N 0 0 0 0 0 0 -3.6137 1.0890 0.6166 C 0 0 0 0 0 0 -4.9345 1.3244 0.6872 N 0 0 0 0 0 0 -5.7129 0.3971 0.1519 C 0 0 0 0 0 0 -5.3534 -0.7265 -0.4443 N 0 0 0 0 0 0 -7.0465 0.6236 0.2171 N 0 0 0 0 0 0 -2.8152 2.0222 1.1522 N 0 0 0 0 0 0 5.3054 -1.8008 -0.3994 H 0 0 0 0 0 0 2.8950 -2.2031 -0.7747 H 0 0 0 0 0 0 4.3975 1.9069 1.5941 H 0 0 0 0 0 0 0.2820 0.1444 0.3369 H 0 0 0 0 0 0 0.5493 -1.7467 -1.6646 H 0 0 0 0 0 0 0.4586 -2.5887 -0.1194 H 0 0 0 0 0 0 -1.7641 -3.2863 -1.6213 H 0 0 0 0 0 0 -4.2413 -2.8619 -1.5317 H 0 0 0 0 0 0 -7.3365 1.5606 0.4431 H 0 0 0 0 0 0 -7.6317 0.0657 -0.3815 H 0 0 0 0 0 0 -1.8480 1.7520 1.2642 H 0 0 0 0 0 0 -3.2034 2.6727 1.8138 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814913 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -95.4978 > 0.000167434 > 1 $$$$ ZINC03814973 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.9240 1.7165 -0.7606 C 0 0 0 0 0 0 -1.6205 0.3832 -0.4823 C 0 0 0 0 0 0 -0.8755 -0.8205 -0.5481 C 0 0 0 0 0 0 -1.5546 -2.0260 -0.3222 C 0 0 0 0 0 0 -2.8585 -2.1051 -0.0367 N 0 0 0 0 0 0 -3.5810 -0.9764 0.0475 C 0 0 0 0 0 0 -3.0120 0.2896 -0.1605 C 0 0 0 0 0 0 -3.9158 1.3755 -0.0292 C 0 0 0 0 0 0 -5.2045 1.2045 0.2601 N 0 0 0 0 0 0 -5.5979 -0.0377 0.4283 C 0 0 0 0 0 0 -4.8817 -1.1311 0.3403 N 0 0 0 0 0 0 -6.9141 -0.2097 0.7326 N 0 0 0 0 0 0 -3.6021 2.6693 -0.1682 N 0 0 0 0 0 0 0.6090 -0.8812 -0.8784 C 0 0 0 0 0 0 1.4526 -0.3615 0.1860 N 0 0 0 0 0 0 2.7887 -0.2063 0.1657 C 0 0 0 0 0 0 3.5562 -0.5056 -0.9825 C 0 0 0 0 0 0 4.9534 -0.3288 -0.9666 C 0 0 0 0 0 0 5.5914 0.1469 0.1939 C 0 0 0 0 0 0 4.8315 0.4458 1.3399 C 0 0 0 0 0 0 3.4343 0.2696 1.3256 C 0 0 0 0 0 0 7.3018 0.3636 0.2116 Cl 0 0 0 0 0 0 -1.4191 2.2426 -1.5771 H 0 0 0 0 0 0 -0.9301 2.3424 0.1316 H 0 0 0 0 0 0 0.1175 1.6196 -1.0583 H 0 0 0 0 0 0 -1.0315 -2.9700 -0.3686 H 0 0 0 0 0 0 -7.5284 0.5727 0.5809 H 0 0 0 0 0 0 -7.2833 -1.1430 0.6530 H 0 0 0 0 0 0 -2.6466 2.9807 -0.1546 H 0 0 0 0 0 0 -4.3079 3.3450 0.0831 H 0 0 0 0 0 0 0.8962 -1.9161 -1.0733 H 0 0 0 0 0 0 0.7921 -0.3394 -1.8074 H 0 0 0 0 0 0 0.9843 -0.1843 1.0639 H 0 0 0 0 0 0 3.0913 -0.8727 -1.8847 H 0 0 0 0 0 0 5.5377 -0.5585 -1.8451 H 0 0 0 0 0 0 5.3222 0.8103 2.2301 H 0 0 0 0 0 0 2.8675 0.5042 2.2145 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814973 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -146.294 > 0.0001569 > 1 $$$$ ZINC03814860 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.5650 3.5406 0.7041 C 0 0 0 0 0 0 -2.0035 2.1961 0.5892 N 0 0 0 0 0 0 -0.8509 1.9407 1.4635 C 0 0 0 0 0 0 0.3924 1.4268 0.7472 C 0 0 0 0 0 0 0.8656 2.0616 -0.4169 C 0 0 0 0 0 0 1.9981 1.5323 -1.0673 C 0 0 0 0 0 0 2.6264 0.3856 -0.5419 C 0 0 0 0 0 0 2.0669 -0.1781 0.6431 C 0 0 0 0 0 0 0.9737 0.3288 1.2688 N 0 0 0 0 0 0 2.7384 -1.3265 1.1194 C 0 0 0 0 0 0 3.8057 -1.8639 0.5057 N 0 0 0 0 0 0 4.2151 -1.2374 -0.5864 C 0 0 0 0 0 0 3.7075 -0.1520 -1.1444 N 0 0 0 0 0 0 5.2919 -1.7682 -1.2133 N 0 0 0 0 0 0 2.3118 -1.9489 2.2263 N 0 0 0 0 0 0 -2.4924 1.2728 -0.2825 C 0 0 0 0 0 0 -3.2433 1.6750 -1.4138 C 0 0 0 0 0 0 -3.7470 0.7249 -2.3238 C 0 0 0 0 0 0 -3.5089 -0.6459 -2.1165 C 0 0 0 0 0 0 -2.7680 -1.0632 -0.9968 C 0 0 0 0 0 0 -2.2673 -0.1122 -0.0874 C 0 0 0 0 0 0 -2.4736 -2.7429 -0.7368 Cl 0 0 0 0 0 0 -3.6487 3.5232 0.5785 H 0 0 0 0 0 0 -2.3692 3.9826 1.6819 H 0 0 0 0 0 0 -2.1418 4.1985 -0.0560 H 0 0 0 0 0 0 -0.5580 2.8471 1.9940 H 0 0 0 0 0 0 -1.1457 1.2290 2.2361 H 0 0 0 0 0 0 0.3467 2.9249 -0.8061 H 0 0 0 0 0 0 2.3842 1.9864 -1.9670 H 0 0 0 0 0 0 5.8353 -2.4375 -0.6941 H 0 0 0 0 0 0 5.7548 -1.1873 -1.8917 H 0 0 0 0 0 0 1.3939 -1.6503 2.5264 H 0 0 0 0 0 0 2.5394 -2.9232 2.3287 H 0 0 0 0 0 0 -3.4332 2.7193 -1.6110 H 0 0 0 0 0 0 -4.3135 1.0495 -3.1842 H 0 0 0 0 0 0 -3.8916 -1.3777 -2.8132 H 0 0 0 0 0 0 -1.7088 -0.4724 0.7629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814860 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -76.9046 > 8.79587e-05 > 1 $$$$ ZINC03815023 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.3320 -0.5078 -2.3898 C 0 0 0 0 0 0 3.1592 -0.2778 -1.1352 C 0 0 0 0 0 0 4.5486 -0.5221 -1.1714 C 0 0 0 0 0 0 5.3381 -0.3181 -0.0248 C 0 0 0 0 0 0 4.7421 0.1321 1.1663 C 0 0 0 0 0 0 3.3570 0.3784 1.2111 C 0 0 0 0 0 0 2.5574 0.1759 0.0637 C 0 0 0 0 0 0 1.2321 0.4069 0.0910 N 0 0 0 0 0 0 0.4376 0.9325 1.1867 C 0 0 0 0 0 0 -1.0415 0.9539 0.8548 C 0 0 0 0 0 0 -1.7774 2.1518 0.9480 C 0 0 0 0 0 0 -3.1494 2.1628 0.6289 C 0 0 0 0 0 0 -3.8106 0.9894 0.2148 C 0 0 0 0 0 0 -3.0653 -0.2128 0.1313 C 0 0 0 0 0 0 -1.6880 -0.2311 0.4479 C 0 0 0 0 0 0 -3.7815 -1.3512 -0.2844 C 0 0 0 0 0 0 -5.0843 -1.3010 -0.5868 N 0 0 0 0 0 0 -5.6636 -0.1173 -0.4765 C 0 0 0 0 0 0 -5.1212 1.0205 -0.0897 N 0 0 0 0 0 0 -6.9848 -0.0661 -0.7879 N 0 0 0 0 0 0 -3.2163 -2.5601 -0.4031 N 0 0 0 0 0 0 7.0349 -0.6200 -0.0802 Cl 0 0 0 0 0 0 1.5538 -1.2480 -2.2015 H 0 0 0 0 0 0 1.8594 0.4217 -2.7083 H 0 0 0 0 0 0 2.9469 -0.8707 -3.2136 H 0 0 0 0 0 0 5.0200 -0.8681 -2.0793 H 0 0 0 0 0 0 5.3486 0.2884 2.0457 H 0 0 0 0 0 0 2.9245 0.7235 2.1376 H 0 0 0 0 0 0 0.7348 0.3104 -0.7825 H 0 0 0 0 0 0 0.5837 0.3168 2.0756 H 0 0 0 0 0 0 0.7809 1.9389 1.4313 H 0 0 0 0 0 0 -1.2916 3.0661 1.2569 H 0 0 0 0 0 0 -3.7174 3.0778 0.6927 H 0 0 0 0 0 0 -1.1170 -1.1444 0.3771 H 0 0 0 0 0 0 -7.4725 -0.9422 -0.8713 H 0 0 0 0 0 0 -7.4931 0.7542 -0.5037 H 0 0 0 0 0 0 -2.3271 -2.7551 0.0250 H 0 0 0 0 0 0 -3.8268 -3.3449 -0.5694 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03815023 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -134.63 > 7.4359e-05 > 1 $$$$ ZINC00007637 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.4913 0.6494 1.8668 C 0 0 0 0 0 0 1.1713 -0.1989 0.7905 C 0 0 0 0 0 0 0.4371 -1.2235 0.1427 C 0 0 0 0 0 0 1.1061 -2.0111 -0.8048 C 0 0 0 0 0 0 2.3907 -1.8472 -1.1379 N 0 0 0 0 0 0 3.1003 -0.8701 -0.5510 C 0 0 0 0 0 0 2.5376 -0.0126 0.4068 C 0 0 0 0 0 0 3.4206 0.9773 0.9098 C 0 0 0 0 0 0 4.6897 1.0725 0.5165 N 0 0 0 0 0 0 5.0850 0.1899 -0.3730 C 0 0 0 0 0 0 4.3809 -0.7594 -0.9380 N 0 0 0 0 0 0 6.3851 0.2836 -0.7681 N 0 0 0 0 0 0 3.1009 1.9225 1.8020 N 0 0 0 0 0 0 -1.0243 -1.5340 0.4341 C 0 0 0 0 0 0 -1.9288 -0.4818 0.0028 N 0 0 0 0 0 0 -3.2639 -0.4101 0.1724 C 0 0 0 0 0 0 -3.9798 -1.4288 0.8409 C 0 0 0 0 0 0 -5.3754 -1.3275 1.0035 C 0 0 0 0 0 0 -6.0660 -0.2085 0.5005 C 0 0 0 0 0 0 -5.3581 0.8102 -0.1656 C 0 0 0 0 0 0 -3.9628 0.7130 -0.3303 C 0 0 0 0 0 0 -3.1184 1.9829 -1.1477 Cl 0 0 0 0 0 0 0.3899 1.6813 1.5309 H 0 0 0 0 0 0 -0.5074 0.3098 2.1313 H 0 0 0 0 0 0 1.0641 0.6228 2.7939 H 0 0 0 0 0 0 0.5913 -2.8083 -1.3206 H 0 0 0 0 0 0 6.8879 1.1200 -0.5233 H 0 0 0 0 0 0 6.6573 -0.2340 -1.5876 H 0 0 0 0 0 0 3.7846 2.6435 1.9763 H 0 0 0 0 0 0 2.1418 2.1440 2.0058 H 0 0 0 0 0 0 -1.3069 -2.4609 -0.0682 H 0 0 0 0 0 0 -1.1448 -1.7210 1.5022 H 0 0 0 0 0 0 -1.5256 0.2709 -0.5425 H 0 0 0 0 0 0 -3.4727 -2.2968 1.2339 H 0 0 0 0 0 0 -5.9160 -2.1111 1.5148 H 0 0 0 0 0 0 -7.1368 -0.1310 0.6247 H 0 0 0 0 0 0 -5.8836 1.6706 -0.5525 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC00007637 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -135.572 > 7.79419e-05 > 1 $$$$ ZINC03814915 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.1417 -0.5960 0.7307 C 0 0 0 0 0 0 -4.1212 -1.2196 1.4744 C 0 0 0 0 0 0 -2.7689 -0.9567 1.1809 C 0 0 0 0 0 0 -2.4296 -0.0636 0.1367 C 0 0 0 0 0 0 -3.4577 0.5584 -0.6060 C 0 0 0 0 0 0 -4.8088 0.2924 -0.3091 C 0 0 0 0 0 0 -6.0576 1.0562 -1.2208 Cl 0 0 0 0 0 0 -1.1324 0.1755 -0.1285 N 0 0 0 0 0 0 -0.5126 1.0302 -1.1242 C 0 0 0 0 0 0 1.0098 0.9819 -1.0478 C 0 0 0 0 0 0 1.7948 1.7307 -1.9418 C 0 0 0 0 0 0 3.1989 1.6568 -1.8368 C 0 0 0 0 0 0 3.7829 0.8423 -0.8455 C 0 0 0 0 0 0 2.8983 0.1262 0.0137 C 0 0 0 0 0 0 1.5464 0.1910 -0.0885 N 0 0 0 0 0 0 3.5429 -0.6712 0.9870 C 0 0 0 0 0 0 4.8789 -0.7637 1.0948 N 0 0 0 0 0 0 5.5763 -0.0385 0.2343 C 0 0 0 0 0 0 5.1234 0.7484 -0.7263 N 0 0 0 0 0 0 6.9245 -0.1176 0.3381 N 0 0 0 0 0 0 2.8260 -1.3955 1.8573 N 0 0 0 0 0 0 -1.5365 -1.7391 2.1096 Cl 0 0 0 0 0 0 -6.1787 -0.7981 0.9563 H 0 0 0 0 0 0 -4.3728 -1.9020 2.2725 H 0 0 0 0 0 0 -3.2262 1.2431 -1.4072 H 0 0 0 0 0 0 -0.4177 -0.2779 0.4389 H 0 0 0 0 0 0 -0.8275 0.7186 -2.1208 H 0 0 0 0 0 0 -0.8416 2.0597 -0.9782 H 0 0 0 0 0 0 1.3314 2.3507 -2.6945 H 0 0 0 0 0 0 3.8357 2.2161 -2.5054 H 0 0 0 0 0 0 7.3010 -0.8586 0.9054 H 0 0 0 0 0 0 7.4686 0.2410 -0.4283 H 0 0 0 0 0 0 1.8292 -1.4431 1.7007 H 0 0 0 0 0 0 3.2654 -2.1097 2.4125 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814915 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -87.8238 > 0.000153596 > 1 $$$$ ZINC03814917 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.8179 1.4476 0.3291 C 0 0 0 0 0 0 -4.2031 1.2311 0.4594 C 0 0 0 0 0 0 -4.7131 -0.0785 0.5458 C 0 0 0 0 0 0 -3.8296 -1.1794 0.5011 C 0 0 0 0 0 0 -2.4438 -0.9598 0.3704 C 0 0 0 0 0 0 -1.9306 0.3505 0.2842 C 0 0 0 0 0 0 -0.6046 0.5273 0.1609 N 0 0 0 0 0 0 0.1591 1.7585 0.0631 C 0 0 0 0 0 0 1.6545 1.4959 -0.0718 C 0 0 0 0 0 0 2.5368 2.5439 -0.3869 C 0 0 0 0 0 0 3.9117 2.2590 -0.5125 C 0 0 0 0 0 0 4.3708 0.9406 -0.3202 C 0 0 0 0 0 0 3.3943 -0.0497 -0.0039 C 0 0 0 0 0 0 2.0693 0.2209 0.1200 N 0 0 0 0 0 0 3.9175 -1.3498 0.1809 C 0 0 0 0 0 0 5.2255 -1.6385 0.0827 N 0 0 0 0 0 0 6.0176 -0.6205 -0.2160 C 0 0 0 0 0 0 5.6814 0.6399 -0.4285 N 0 0 0 0 0 0 7.3390 -0.8989 -0.3177 N 0 0 0 0 0 0 3.1064 -2.3710 0.4880 N 0 0 0 0 0 0 -4.4194 -2.8006 0.6046 Cl 0 0 0 0 0 0 -6.4179 -0.3072 0.7055 Cl 0 0 0 0 0 0 -2.4528 2.4617 0.2651 H 0 0 0 0 0 0 -4.8798 2.0718 0.4937 H 0 0 0 0 0 0 -1.7807 -1.8115 0.3366 H 0 0 0 0 0 0 0.0341 -0.2648 0.1486 H 0 0 0 0 0 0 -0.1806 2.3298 -0.8017 H 0 0 0 0 0 0 -0.0125 2.3675 0.9515 H 0 0 0 0 0 0 2.1684 3.5483 -0.5333 H 0 0 0 0 0 0 4.6204 3.0371 -0.7530 H 0 0 0 0 0 0 7.5939 -1.8694 -0.3970 H 0 0 0 0 0 0 7.9158 -0.2078 -0.7671 H 0 0 0 0 0 0 2.1851 -2.0883 0.7888 H 0 0 0 0 0 0 3.5161 -3.1738 0.9351 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814917 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -90.0445 > 7.57387e-05 > 1 $$$$ ZINC03815006 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.3205 -2.0749 0.4512 C 0 0 0 0 0 0 -1.8822 -0.6535 0.3850 C 0 0 0 0 0 0 -1.0145 0.4537 0.5573 C 0 0 0 0 0 0 -1.5672 1.7389 0.4826 C 0 0 0 0 0 0 -2.8655 1.9821 0.2805 N 0 0 0 0 0 0 -3.7076 0.9495 0.1159 C 0 0 0 0 0 0 -3.2686 -0.3829 0.1529 C 0 0 0 0 0 0 -4.2885 -1.3489 -0.0470 C 0 0 0 0 0 0 -5.5640 -1.0166 -0.2380 N 0 0 0 0 0 0 -5.8294 0.2701 -0.2453 C 0 0 0 0 0 0 -4.9968 1.2679 -0.0803 N 0 0 0 0 0 0 -7.1328 0.6082 -0.4493 N 0 0 0 0 0 0 -4.1102 -2.6752 -0.0682 N 0 0 0 0 0 0 0.4825 0.3321 0.8189 C 0 0 0 0 0 0 1.3453 -0.1115 -0.7167 S 0 0 0 0 0 0 3.0838 0.0229 -0.4312 C 0 0 0 0 0 0 3.9443 0.1500 -1.5393 C 0 0 0 0 0 0 5.3357 0.2570 -1.3466 C 0 0 0 0 0 0 5.8692 0.2337 -0.0439 C 0 0 0 0 0 0 5.0116 0.1019 1.0653 C 0 0 0 0 0 0 3.6195 -0.0049 0.8745 C 0 0 0 0 0 0 7.5717 0.3638 0.1939 Cl 0 0 0 0 0 0 -1.8149 -2.6453 1.2381 H 0 0 0 0 0 0 -1.4594 -2.5798 -0.5046 H 0 0 0 0 0 0 -0.2559 -2.1266 0.6626 H 0 0 0 0 0 0 -0.9462 2.6151 0.5982 H 0 0 0 0 0 0 -7.8200 -0.1202 -0.3507 H 0 0 0 0 0 0 -7.3956 1.5594 -0.2498 H 0 0 0 0 0 0 -3.2014 -3.0516 -0.2750 H 0 0 0 0 0 0 -4.8984 -3.2182 -0.3875 H 0 0 0 0 0 0 0.6802 -0.3936 1.6074 H 0 0 0 0 0 0 0.8771 1.2852 1.1739 H 0 0 0 0 0 0 3.5361 0.1675 -2.5395 H 0 0 0 0 0 0 5.9943 0.3565 -2.1968 H 0 0 0 0 0 0 5.4254 0.0805 2.0628 H 0 0 0 0 0 0 2.9821 -0.1139 1.7375 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03815006 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -145.476 > 0.000115873 > 1 $$$$ ZINC03814835 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 7.5519 -0.1608 0.6788 C 0 0 0 0 0 0 6.6015 0.8035 -0.0223 C 0 0 0 0 0 0 7.0747 1.7655 -0.6248 O 0 0 0 0 0 0 5.1386 0.5242 0.0621 C 0 0 0 0 0 0 4.2317 1.3975 -0.5797 C 0 0 0 0 0 0 2.8439 1.1645 -0.5206 C 0 0 0 0 0 0 2.3378 0.0538 0.1818 C 0 0 0 0 0 0 3.2365 -0.8235 0.8256 C 0 0 0 0 0 0 4.6252 -0.5908 0.7667 C 0 0 0 0 0 0 1.0088 -0.1419 0.2206 N 0 0 0 0 0 0 0.2644 -1.2065 0.8738 C 0 0 0 0 0 0 -1.2435 -1.0891 0.6901 C 0 0 0 0 0 0 -2.1008 -2.1125 1.1403 C 0 0 0 0 0 0 -3.4362 -2.0560 1.0006 N 0 0 0 0 0 0 -3.9469 -0.9567 0.3979 C 0 0 0 0 0 0 -3.0610 0.0785 -0.0547 C 0 0 0 0 0 0 -1.7145 0.0214 0.0882 N 0 0 0 0 0 0 -3.7152 1.1692 -0.6620 C 0 0 0 0 0 0 -5.0341 1.2759 -0.8165 N 0 0 0 0 0 0 -5.7282 0.2398 -0.3508 C 0 0 0 0 0 0 -5.2770 -0.8600 0.2414 N 0 0 0 0 0 0 -7.0444 0.3153 -0.4921 N 0 0 0 0 0 0 -3.0044 2.2066 -1.1280 N 0 0 0 0 0 0 7.4446 -1.1646 0.2691 H 0 0 0 0 0 0 8.5834 0.1604 0.5349 H 0 0 0 0 0 0 7.3463 -0.1860 1.7484 H 0 0 0 0 0 0 4.5995 2.2561 -1.1246 H 0 0 0 0 0 0 2.1748 1.8488 -1.0216 H 0 0 0 0 0 0 2.8763 -1.6824 1.3710 H 0 0 0 0 0 0 5.2810 -1.2838 1.2717 H 0 0 0 0 0 0 0.3953 0.5157 -0.2473 H 0 0 0 0 0 0 0.5917 -2.1689 0.4782 H 0 0 0 0 0 0 0.4865 -1.1996 1.9418 H 0 0 0 0 0 0 -1.7103 -2.9969 1.6217 H 0 0 0 0 0 0 -7.6342 -0.4404 -0.1838 H 0 0 0 0 0 0 -7.4663 1.1046 -0.9533 H 0 0 0 0 0 0 -3.4759 3.0613 -1.3753 H 0 0 0 0 0 0 -2.0269 2.2529 -0.8822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814835 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -53.4978 > 9.31655e-05 > 1 $$$$ ZINC03814945 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.5312 -1.0745 -1.6039 C 0 0 0 0 0 0 2.2311 -0.0464 -0.7133 C 0 0 0 0 0 0 1.5108 1.0836 -0.2523 C 0 0 0 0 0 0 2.1878 2.0093 0.5543 C 0 0 0 0 0 0 3.4660 1.8810 0.9246 N 0 0 0 0 0 0 4.1666 0.8149 0.5057 C 0 0 0 0 0 0 3.6003 -0.1725 -0.3155 C 0 0 0 0 0 0 4.4811 -1.2276 -0.6683 C 0 0 0 0 0 0 5.7433 -1.2790 -0.2465 N 0 0 0 0 0 0 6.1378 -0.2842 0.5156 C 0 0 0 0 0 0 5.4415 0.7491 0.9200 N 0 0 0 0 0 0 7.4316 -0.3342 0.9380 N 0 0 0 0 0 0 4.1701 -2.2742 -1.4426 N 0 0 0 0 0 0 0.0565 1.3627 -0.6028 C 0 0 0 0 0 0 -0.8744 0.4807 0.0833 N 0 0 0 0 0 0 -2.2128 0.4362 -0.0571 C 0 0 0 0 0 0 -2.8920 1.2800 -0.9637 C 0 0 0 0 0 0 -4.2927 1.2058 -1.0865 C 0 0 0 0 0 0 -5.0274 0.2911 -0.3083 C 0 0 0 0 0 0 -4.3542 -0.5550 0.5999 C 0 0 0 0 0 0 -2.9522 -0.4782 0.7212 C 0 0 0 0 0 0 -5.2216 -1.6912 1.5710 Cl 0 0 0 0 0 0 -6.7444 0.2256 -0.4855 Cl 0 0 0 0 0 0 1.5506 -2.0590 -1.1357 H 0 0 0 0 0 0 0.4836 -0.8560 -1.7970 H 0 0 0 0 0 0 2.0160 -1.1268 -2.5786 H 0 0 0 0 0 0 1.6825 2.8883 0.9270 H 0 0 0 0 0 0 7.9160 -1.2107 0.8399 H 0 0 0 0 0 0 7.6937 0.2883 1.6847 H 0 0 0 0 0 0 4.9283 -2.8778 -1.7236 H 0 0 0 0 0 0 3.3553 -2.2643 -2.0308 H 0 0 0 0 0 0 -0.1866 2.3948 -0.3436 H 0 0 0 0 0 0 -0.0742 1.2856 -1.6832 H 0 0 0 0 0 0 -0.4616 -0.1190 0.7856 H 0 0 0 0 0 0 -2.3557 1.9919 -1.5733 H 0 0 0 0 0 0 -4.8084 1.8529 -1.7803 H 0 0 0 0 0 0 -2.4547 -1.1332 1.4208 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814945 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -137.392 > 9.67588e-05 > 1 $$$$ ZINC03814932 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.4022 3.3302 -0.4689 C 0 0 0 0 0 0 1.7653 2.0429 -0.7398 N 0 0 0 0 0 0 0.4152 2.1392 -1.3103 C 0 0 0 0 0 0 -0.6650 1.3814 -0.5463 C 0 0 0 0 0 0 -0.7197 1.4236 0.8602 C 0 0 0 0 0 0 -1.7190 0.6862 1.5254 C 0 0 0 0 0 0 -2.6385 -0.0705 0.7722 C 0 0 0 0 0 0 -2.4988 -0.0395 -0.6473 C 0 0 0 0 0 0 -1.5318 0.6649 -1.2894 N 0 0 0 0 0 0 -3.4498 -0.8159 -1.3469 C 0 0 0 0 0 0 -4.3991 -1.5449 -0.7371 N 0 0 0 0 0 0 -4.4082 -1.4828 0.5854 C 0 0 0 0 0 0 -3.6040 -0.7944 1.3765 N 0 0 0 0 0 0 -5.3615 -2.2123 1.2126 N 0 0 0 0 0 0 -3.4286 -0.8663 -2.6854 N 0 0 0 0 0 0 2.3682 0.8582 -0.4478 C 0 0 0 0 0 0 1.9687 -0.3408 -1.0838 C 0 0 0 0 0 0 2.5928 -1.5628 -0.7736 C 0 0 0 0 0 0 3.6294 -1.6099 0.1756 C 0 0 0 0 0 0 4.0507 -0.4250 0.8251 C 0 0 0 0 0 0 3.4154 0.7916 0.5031 C 0 0 0 0 0 0 5.0542 -0.3738 1.7688 O 0 0 0 0 0 0 5.7067 -1.5852 2.1202 C 0 0 0 0 0 0 3.4761 3.2805 -0.6552 H 0 0 0 0 0 0 2.0092 4.1238 -1.1056 H 0 0 0 0 0 0 2.2479 3.6219 0.5707 H 0 0 0 0 0 0 0.0910 3.1787 -1.3651 H 0 0 0 0 0 0 0.4448 1.7852 -2.3418 H 0 0 0 0 0 0 0.0143 1.9961 1.4080 H 0 0 0 0 0 0 -1.7830 0.6861 2.6028 H 0 0 0 0 0 0 -6.1246 -2.5425 0.6458 H 0 0 0 0 0 0 -5.5352 -1.9933 2.1791 H 0 0 0 0 0 0 -2.5929 -0.4759 -3.0990 H 0 0 0 0 0 0 -3.8567 -1.6547 -3.1399 H 0 0 0 0 0 0 1.1802 -0.3449 -1.8214 H 0 0 0 0 0 0 2.2727 -2.4680 -1.2680 H 0 0 0 0 0 0 4.0830 -2.5660 0.3873 H 0 0 0 0 0 0 3.7462 1.6786 1.0204 H 0 0 0 0 0 0 5.0073 -2.3059 2.5459 H 0 0 0 0 0 0 6.4663 -1.3789 2.8742 H 0 0 0 0 0 0 6.2086 -2.0315 1.2607 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814932 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -73.2781 > 5.43103e-05 > 1 $$$$ ZINC03814876 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.0570 3.2238 1.2056 C 0 0 0 0 0 0 0.9476 2.3429 0.0411 N 0 0 0 0 0 0 -0.2557 2.6060 -0.7565 C 0 0 0 0 0 0 -1.5181 1.9291 -0.1771 C 0 0 1 0 0 0 -2.7831 2.4107 -0.9083 C 0 0 0 0 0 0 -4.0636 1.8581 -0.2652 C 0 0 0 0 0 0 -3.9955 0.3628 -0.0239 C 0 0 0 0 0 0 -2.7654 -0.3236 0.0212 C 0 0 0 0 0 0 -2.8558 -1.7052 0.2483 C 0 0 0 0 0 0 -4.0256 -2.3289 0.4215 N 0 0 0 0 0 0 -5.1044 -1.5681 0.3536 C 0 0 0 0 0 0 -5.1700 -0.2662 0.1530 N 0 0 0 0 0 0 -6.2940 -2.1960 0.5281 N 0 0 0 0 0 0 -1.7721 -2.4804 0.3034 N 0 0 0 0 0 0 -1.4326 0.3867 -0.1948 C 0 0 0 0 0 0 1.8782 1.3826 -0.2303 C 0 0 0 0 0 0 1.7906 0.5627 -1.3834 C 0 0 0 0 0 0 2.7546 -0.4288 -1.6466 C 0 0 0 0 0 0 3.8321 -0.6248 -0.7661 C 0 0 0 0 0 0 3.9417 0.1802 0.3857 C 0 0 0 0 0 0 2.9738 1.1700 0.6447 C 0 0 0 0 0 0 5.2497 -0.0279 1.4961 Cl 0 0 0 0 0 0 4.9968 -1.8512 -1.1172 Cl 0 0 0 0 0 0 1.0484 2.6424 2.1286 H 0 0 0 0 0 0 1.9833 3.7989 1.1672 H 0 0 0 0 0 0 0.2346 3.9376 1.2702 H 0 0 0 0 0 0 -0.1241 2.3385 -1.8032 H 0 0 0 0 0 0 -0.4148 3.6852 -0.7856 H 0 0 0 0 0 0 -1.6210 2.2424 0.8633 H 0 0 0 0 0 0 -2.7381 2.0820 -1.9474 H 0 0 0 0 0 0 -2.8284 3.4997 -0.9279 H 0 0 0 0 0 0 -4.9264 2.0871 -0.8918 H 0 0 0 0 0 0 -4.2363 2.3423 0.6961 H 0 0 0 0 0 0 -6.2564 -3.1175 0.9282 H 0 0 0 0 0 0 -7.0817 -1.6068 0.7344 H 0 0 0 0 0 0 -1.8935 -3.4291 0.6198 H 0 0 0 0 0 0 -0.8614 -2.0681 0.4112 H 0 0 0 0 0 0 -1.0579 0.0499 -1.1610 H 0 0 0 0 0 0 -0.7141 0.0543 0.5553 H 0 0 0 0 0 0 0.9892 0.6634 -2.0962 H 0 0 0 0 0 0 2.6678 -1.0434 -2.5304 H 0 0 0 0 0 0 3.1006 1.7587 1.5391 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 42 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814876 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_3_15_5_29 > -136.905 > 8.78486e-05 > 1 $$$$ ZINC03815002 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.2170 1.9786 0.6874 C 0 0 0 0 0 0 1.7990 0.5764 0.4990 C 0 0 0 0 0 0 0.9786 -0.5594 0.7120 C 0 0 0 0 0 0 1.5477 -1.8254 0.5228 C 0 0 0 0 0 0 2.8230 -2.0261 0.1771 N 0 0 0 0 0 0 3.6201 -0.9657 -0.0294 C 0 0 0 0 0 0 3.1585 0.3521 0.1109 C 0 0 0 0 0 0 4.1298 1.3521 -0.1535 C 0 0 0 0 0 0 5.3852 1.0616 -0.4904 N 0 0 0 0 0 0 5.6766 -0.2163 -0.5801 C 0 0 0 0 0 0 4.8884 -1.2417 -0.3720 N 0 0 0 0 0 0 6.9586 -0.5113 -0.9325 N 0 0 0 0 0 0 3.9203 2.6728 -0.1007 N 0 0 0 0 0 0 -0.4848 -0.4878 1.1338 C 0 0 0 0 0 0 -1.5137 0.0064 -0.2788 S 0 0 0 0 0 0 -3.2130 -0.0304 0.2153 C 0 0 0 0 0 0 -3.5889 -0.2480 1.5572 C 0 0 0 0 0 0 -4.9521 -0.2680 1.9074 C 0 0 0 0 0 0 -5.9416 -0.0706 0.9245 C 0 0 0 0 0 0 -5.5744 0.1509 -0.4262 C 0 0 0 0 0 0 -4.2060 0.1685 -0.7635 C 0 0 0 0 0 0 -6.4729 0.3541 -1.4510 O 0 0 0 0 0 0 -7.8589 0.3330 -1.1429 C 0 0 0 0 0 0 1.7826 2.5301 1.4390 H 0 0 0 0 0 0 1.2377 2.5250 -0.2554 H 0 0 0 0 0 0 0.1815 1.9935 1.0169 H 0 0 0 0 0 0 0.9612 -2.7215 0.6632 H 0 0 0 0 0 0 7.6360 0.2305 -0.8755 H 0 0 0 0 0 0 7.2618 -1.4626 -0.8028 H 0 0 0 0 0 0 2.9861 3.0297 -0.2026 H 0 0 0 0 0 0 4.6572 3.2471 -0.4817 H 0 0 0 0 0 0 -0.6124 0.1969 1.9719 H 0 0 0 0 0 0 -0.8205 -1.4658 1.4815 H 0 0 0 0 0 0 -2.8520 -0.3987 2.3297 H 0 0 0 0 0 0 -5.2415 -0.4347 2.9347 H 0 0 0 0 0 0 -6.9758 -0.0929 1.2327 H 0 0 0 0 0 0 -3.9163 0.3362 -1.7905 H 0 0 0 0 0 0 -8.4322 0.5038 -2.0539 H 0 0 0 0 0 0 -8.1221 1.1206 -0.4356 H 0 0 0 0 0 0 -8.1630 -0.6336 -0.7388 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03815002 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -138.37 > 0.000147243 > 1 $$$$ ZINC03815003 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.3078 2.1306 -0.3207 C 0 0 0 0 0 0 -1.8329 0.6939 -0.3368 C 0 0 0 0 0 0 -0.9363 -0.3793 -0.5668 C 0 0 0 0 0 0 -1.4557 -1.6804 -0.5674 C 0 0 0 0 0 0 -2.7484 -1.9678 -0.3871 N 0 0 0 0 0 0 -3.6173 -0.9680 -0.1684 C 0 0 0 0 0 0 -3.2126 0.3752 -0.1271 C 0 0 0 0 0 0 -4.2575 1.3019 0.1231 C 0 0 0 0 0 0 -5.5249 0.9270 0.2878 N 0 0 0 0 0 0 -5.7571 -0.3644 0.2196 C 0 0 0 0 0 0 -4.8987 -1.3296 0.0020 N 0 0 0 0 0 0 -7.0523 -0.7465 0.3965 N 0 0 0 0 0 0 -4.1130 2.6287 0.2224 N 0 0 0 0 0 0 0.5580 -0.2048 -0.8131 C 0 0 0 0 0 0 1.4030 0.1794 0.7478 S 0 0 0 0 0 0 3.1453 0.0991 0.4614 C 0 0 0 0 0 0 3.6847 0.2283 -0.8348 C 0 0 0 0 0 0 5.0786 0.1620 -1.0304 C 0 0 0 0 0 0 5.9501 -0.0322 0.0704 C 0 0 0 0 0 0 5.3980 -0.1549 1.3608 C 0 0 0 0 0 0 4.0056 -0.0884 1.5584 C 0 0 0 0 0 0 7.3215 -0.1094 -0.0294 O 0 0 0 0 0 0 7.9088 0.0083 -1.3169 C 0 0 0 0 0 0 -1.8166 2.7325 -1.0742 H 0 0 0 0 0 0 -1.4592 2.5761 0.6624 H 0 0 0 0 0 0 -0.2449 2.2215 -0.5277 H 0 0 0 0 0 0 -0.8116 -2.5324 -0.7286 H 0 0 0 0 0 0 -7.7575 -0.0313 0.3365 H 0 0 0 0 0 0 -7.2898 -1.6911 0.1416 H 0 0 0 0 0 0 -3.2149 3.0126 0.4605 H 0 0 0 0 0 0 -4.9156 3.1307 0.5713 H 0 0 0 0 0 0 0.9798 -1.1269 -1.2156 H 0 0 0 0 0 0 0.7396 0.5666 -1.5610 H 0 0 0 0 0 0 3.0465 0.3858 -1.6893 H 0 0 0 0 0 0 5.4550 0.2656 -2.0362 H 0 0 0 0 0 0 6.0519 -0.3014 2.2079 H 0 0 0 0 0 0 3.5980 -0.1840 2.5541 H 0 0 0 0 0 0 8.9918 -0.0756 -1.2270 H 0 0 0 0 0 0 7.5712 -0.7865 -1.9834 H 0 0 0 0 0 0 7.6899 0.9771 -1.7679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03815003 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -143.132 > 0.000170923 > 1 $$$$ ZINC03814904 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.1038 -3.8428 -0.3942 C 0 0 0 0 0 0 -1.6606 -2.4640 -0.5910 N 0 0 0 0 0 0 -0.3906 -2.3311 -1.3172 C 0 0 0 0 0 0 0.6778 -1.5073 -0.6066 C 0 0 0 0 0 0 0.9188 -1.6713 0.7711 C 0 0 0 0 0 0 1.8962 -0.8685 1.3917 C 0 0 0 0 0 0 2.6090 0.0733 0.6232 C 0 0 0 0 0 0 2.2917 0.1546 -0.7652 C 0 0 0 0 0 0 1.3449 -0.6134 -1.3632 N 0 0 0 0 0 0 3.0400 1.1151 -1.4822 C 0 0 0 0 0 0 3.9620 1.9078 -0.9114 N 0 0 0 0 0 0 4.1500 1.7258 0.3865 C 0 0 0 0 0 0 3.5469 0.8637 1.1862 N 0 0 0 0 0 0 5.0779 2.5181 0.9742 N 0 0 0 0 0 0 2.8397 1.2855 -2.7959 N 0 0 0 0 0 0 -2.3587 -1.4001 -0.1116 C 0 0 0 0 0 0 -2.1837 -0.1044 -0.6524 C 0 0 0 0 0 0 -2.9021 0.9971 -0.1495 C 0 0 0 0 0 0 -3.8228 0.8289 0.9116 C 0 0 0 0 0 0 -4.0037 -0.4589 1.4481 C 0 0 0 0 0 0 -3.2841 -1.5596 0.9459 C 0 0 0 0 0 0 -4.5659 1.8474 1.4659 O 0 0 0 0 0 0 -4.3818 3.1615 0.9601 C 0 0 0 0 0 0 -1.7924 -4.2085 0.5850 H 0 0 0 0 0 0 -3.1905 -3.9158 -0.4583 H 0 0 0 0 0 0 -1.6989 -4.5154 -1.1514 H 0 0 0 0 0 0 0.0472 -3.3099 -1.5148 H 0 0 0 0 0 0 -0.5915 -1.8951 -2.2969 H 0 0 0 0 0 0 0.3389 -2.3869 1.3351 H 0 0 0 0 0 0 2.0988 -0.9587 2.4479 H 0 0 0 0 0 0 5.7139 3.0016 0.3622 H 0 0 0 0 0 0 5.4004 2.2379 1.8851 H 0 0 0 0 0 0 2.0150 0.8227 -3.1526 H 0 0 0 0 0 0 3.1098 2.1602 -3.2122 H 0 0 0 0 0 0 -1.4959 0.0699 -1.4659 H 0 0 0 0 0 0 -2.7261 1.9618 -0.5988 H 0 0 0 0 0 0 -4.7018 -0.6023 2.2593 H 0 0 0 0 0 0 -3.4491 -2.5237 1.4009 H 0 0 0 0 0 0 -5.0263 3.8506 1.5059 H 0 0 0 0 0 0 -3.3528 3.4989 1.0914 H 0 0 0 0 0 0 -4.6516 3.2239 -0.0950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814904 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -81.1655 > 9.4663e-05 > 1 $$$$ ZINC03814976 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.1494 1.1555 0.9320 C 0 0 0 0 0 0 1.0245 -0.0470 0.5749 C 0 0 0 0 0 0 0.4373 -1.3331 0.4825 C 0 0 0 0 0 0 1.2786 -2.4208 0.2153 C 0 0 0 0 0 0 2.5991 -2.3162 0.0328 N 0 0 0 0 0 0 3.1730 -1.1032 0.0878 C 0 0 0 0 0 0 2.4319 0.0614 0.3378 C 0 0 0 0 0 0 3.1879 1.2614 0.3283 C 0 0 0 0 0 0 4.5047 1.2770 0.1266 N 0 0 0 0 0 0 5.0711 0.1077 -0.0690 C 0 0 0 0 0 0 4.4995 -1.0703 -0.1158 N 0 0 0 0 0 0 6.4187 0.1244 -0.2664 N 0 0 0 0 0 0 2.6903 2.4930 0.4912 N 0 0 0 0 0 0 -1.0541 -1.6017 0.6694 C 0 0 0 0 0 0 -1.9259 -0.9790 -0.3263 N 0 0 0 0 0 0 -1.4746 -1.0572 -1.7140 C 0 0 0 0 0 0 -3.1896 -0.5936 -0.0233 C 0 0 0 0 0 0 -4.0085 -1.4536 0.7447 C 0 0 0 0 0 0 -5.3297 -1.0928 1.0711 C 0 0 0 0 0 0 -5.8498 0.1393 0.6364 C 0 0 0 0 0 0 -5.0429 1.0095 -0.1197 C 0 0 0 0 0 0 -3.7193 0.6556 -0.4494 C 0 0 0 0 0 0 -2.7710 1.8047 -1.3318 Cl 0 0 0 0 0 0 0.0344 1.8123 0.0699 H 0 0 0 0 0 0 -0.8525 0.8857 1.2567 H 0 0 0 0 0 0 0.5793 1.7144 1.7630 H 0 0 0 0 0 0 0.8787 -3.4214 0.1419 H 0 0 0 0 0 0 6.8526 1.0136 -0.4494 H 0 0 0 0 0 0 6.8447 -0.7158 -0.6216 H 0 0 0 0 0 0 3.3156 3.2616 0.3023 H 0 0 0 0 0 0 1.7100 2.6647 0.3450 H 0 0 0 0 0 0 -1.2309 -2.6782 0.6499 H 0 0 0 0 0 0 -1.3371 -1.2746 1.6714 H 0 0 0 0 0 0 -1.0050 -2.0201 -1.9186 H 0 0 0 0 0 0 -2.3046 -0.9407 -2.4123 H 0 0 0 0 0 0 -0.7449 -0.2739 -1.9230 H 0 0 0 0 0 0 -3.6344 -2.4104 1.0765 H 0 0 0 0 0 0 -5.9446 -1.7651 1.6522 H 0 0 0 0 0 0 -6.8636 0.4194 0.8852 H 0 0 0 0 0 0 -5.4357 1.9614 -0.4447 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814976 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -128.091 > 5.71773e-05 > 1 $$$$ ZINC03814914 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.2858 -3.3125 -0.7289 C 0 0 0 0 0 0 1.4421 -2.2029 -0.2981 N 0 0 0 0 0 0 0.1960 -2.5933 0.3659 C 0 0 0 0 0 0 -1.0010 -1.7139 0.0278 C 0 0 0 0 0 0 -1.3535 -1.4703 -1.3132 C 0 0 0 0 0 0 -2.4416 -0.6177 -1.5857 C 0 0 0 0 0 0 -3.1468 -0.0309 -0.5159 C 0 0 0 0 0 0 -2.7068 -0.3450 0.8045 C 0 0 0 0 0 0 -1.6538 -1.1608 1.0686 N 0 0 0 0 0 0 -3.4529 0.2732 1.8331 C 0 0 0 0 0 0 -4.4803 1.1064 1.6002 N 0 0 0 0 0 0 -4.7756 1.3106 0.3258 C 0 0 0 0 0 0 -4.1882 0.7970 -0.7409 N 0 0 0 0 0 0 -5.8098 2.1489 0.0772 N 0 0 0 0 0 0 -3.1431 0.0552 3.1182 N 0 0 0 0 0 0 1.8310 -0.9085 -0.4062 C 0 0 0 0 0 0 1.7788 -0.0817 0.7397 C 0 0 0 0 0 0 2.1735 1.2675 0.6745 C 0 0 0 0 0 0 2.6233 1.8087 -0.5421 C 0 0 0 0 0 0 2.6709 1.0023 -1.6927 C 0 0 0 0 0 0 2.2742 -0.3480 -1.6362 C 0 0 0 0 0 0 2.2956 -1.2588 -3.1086 Cl 0 0 0 0 0 0 3.1085 3.4611 -0.6243 Cl 0 0 0 0 0 0 2.3458 -4.0790 0.0449 H 0 0 0 0 0 0 1.8838 -3.7719 -1.6330 H 0 0 0 0 0 0 3.3032 -2.9802 -0.9412 H 0 0 0 0 0 0 -0.0651 -3.6170 0.0946 H 0 0 0 0 0 0 0.3526 -2.5963 1.4455 H 0 0 0 0 0 0 -0.7779 -1.9188 -2.1105 H 0 0 0 0 0 0 -2.7358 -0.4017 -2.6015 H 0 0 0 0 0 0 -6.4180 2.3615 0.8503 H 0 0 0 0 0 0 -6.1942 2.1319 -0.8524 H 0 0 0 0 0 0 -2.2582 -0.4114 3.2605 H 0 0 0 0 0 0 -3.4421 0.7265 3.8048 H 0 0 0 0 0 0 1.4371 -0.4789 1.6840 H 0 0 0 0 0 0 2.1302 1.8876 1.5579 H 0 0 0 0 0 0 3.0024 1.4243 -2.6293 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814914 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -75.0935 > 0.00018472 > 1 $$$$ ZINC03814854 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.4162 -3.8225 -0.7099 C 0 0 0 0 0 0 -0.9571 -2.4388 -0.8191 N 0 0 0 0 0 0 0.3409 -2.2816 -1.4894 C 0 0 0 0 0 0 1.3831 -1.5062 -0.6921 C 0 0 0 0 0 0 1.6164 -1.8005 0.6648 C 0 0 0 0 0 0 2.5673 -1.0381 1.3721 C 0 0 0 0 0 0 3.2591 -0.0048 0.7092 C 0 0 0 0 0 0 2.9486 0.2085 -0.6668 C 0 0 0 0 0 0 2.0272 -0.5206 -1.3476 N 0 0 0 0 0 0 3.6755 1.2563 -1.2759 C 0 0 0 0 0 0 4.5720 2.0104 -0.6189 N 0 0 0 0 0 0 4.7560 1.7033 0.6558 C 0 0 0 0 0 0 4.1706 0.7490 1.3582 N 0 0 0 0 0 0 5.6573 2.4566 1.3296 N 0 0 0 0 0 0 3.4803 1.5539 -2.5674 N 0 0 0 0 0 0 -1.6605 -1.3950 -0.3051 C 0 0 0 0 0 0 -1.4669 -0.0771 -0.7843 C 0 0 0 0 0 0 -2.1938 1.0011 -0.2453 C 0 0 0 0 0 0 -3.1306 0.7834 0.7806 C 0 0 0 0 0 0 -3.3389 -0.5240 1.2679 C 0 0 0 0 0 0 -2.6089 -1.5998 0.7257 C 0 0 0 0 0 0 -4.4789 -0.8339 2.5294 Cl 0 0 0 0 0 0 -4.0070 2.1271 1.4210 Cl 0 0 0 0 0 0 -1.1251 -4.2483 0.2512 H 0 0 0 0 0 0 -2.5021 -3.8832 -0.7974 H 0 0 0 0 0 0 -1.0028 -4.4531 -1.4981 H 0 0 0 0 0 0 0.7790 -3.2533 -1.7194 H 0 0 0 0 0 0 0.1835 -1.7943 -2.4529 H 0 0 0 0 0 0 1.0567 -2.5873 1.1483 H 0 0 0 0 0 0 2.7673 -1.2295 2.4153 H 0 0 0 0 0 0 6.2811 3.0218 0.7780 H 0 0 0 0 0 0 5.9789 2.0990 2.2134 H 0 0 0 0 0 0 2.6773 1.1070 -2.9874 H 0 0 0 0 0 0 3.7464 2.4653 -2.8995 H 0 0 0 0 0 0 -0.7607 0.1313 -1.5745 H 0 0 0 0 0 0 -2.0323 2.0006 -0.6207 H 0 0 0 0 0 0 -2.7849 -2.5840 1.1309 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814854 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -77.5813 > 9.26457e-05 > 1 $$$$ ZINC03814923 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 7.5344 -0.0502 0.6282 C 0 0 0 0 0 0 6.5468 0.8918 -0.0515 C 0 0 0 0 0 0 6.9829 1.8783 -0.6422 O 0 0 0 0 0 0 5.0948 0.5616 0.0388 C 0 0 0 0 0 0 4.1540 1.4130 -0.5834 C 0 0 0 0 0 0 2.7754 1.1318 -0.5181 C 0 0 0 0 0 0 2.3133 -0.0059 0.1709 C 0 0 0 0 0 0 3.2456 -0.8617 0.7948 C 0 0 0 0 0 0 4.6250 -0.5810 0.7298 C 0 0 0 0 0 0 0.9934 -0.2485 0.2171 N 0 0 0 0 0 0 0.2771 -1.3336 0.8622 C 0 0 0 0 0 0 -1.2304 -1.2285 0.6626 C 0 0 0 0 0 0 -2.0728 -2.2944 1.0247 C 0 0 0 0 0 0 -3.4611 -2.1632 0.8179 C 0 0 0 0 0 0 -3.9732 -0.9756 0.2581 C 0 0 0 0 0 0 -3.0345 0.0451 -0.0749 C 0 0 0 0 0 0 -1.6970 -0.0765 0.1246 N 0 0 0 0 0 0 -3.6093 1.2120 -0.6279 C 0 0 0 0 0 0 -4.9306 1.3646 -0.8156 N 0 0 0 0 0 0 -5.6836 0.3353 -0.4603 C 0 0 0 0 0 0 -5.2978 -0.8192 0.0547 N 0 0 0 0 0 0 -7.0177 0.4766 -0.6454 N 0 0 0 0 0 0 -2.8362 2.2483 -0.9790 N 0 0 0 0 0 0 7.4579 -1.0507 0.2039 H 0 0 0 0 0 0 8.5533 0.3079 0.4821 H 0 0 0 0 0 0 7.3376 -0.0985 1.6986 H 0 0 0 0 0 0 4.4880 2.2917 -1.1178 H 0 0 0 0 0 0 2.0786 1.7992 -1.0039 H 0 0 0 0 0 0 2.9174 -1.7403 1.3291 H 0 0 0 0 0 0 5.3077 -1.2587 1.2196 H 0 0 0 0 0 0 0.3326 0.3895 -0.2175 H 0 0 0 0 0 0 0.6236 -2.2861 0.4596 H 0 0 0 0 0 0 0.4920 -1.3276 1.9314 H 0 0 0 0 0 0 -1.6632 -3.1980 1.4507 H 0 0 0 0 0 0 -4.1398 -2.9595 1.0837 H 0 0 0 0 0 0 -7.3148 1.2283 -1.2451 H 0 0 0 0 0 0 -7.5720 -0.3622 -0.6089 H 0 0 0 0 0 0 -1.8962 2.1990 -0.6129 H 0 0 0 0 0 0 -3.2678 3.1555 -1.0321 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814923 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -88.8675 > 9.63053e-05 > 1 $$$$ ZINC03814979 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.7526 -1.3771 -1.3053 C 0 0 0 0 0 0 1.4636 -0.1902 -0.6526 C 0 0 0 0 0 0 0.7703 1.0350 -0.4900 C 0 0 0 0 0 0 1.4655 2.1128 0.0760 C 0 0 0 0 0 0 2.7387 2.0493 0.4800 N 0 0 0 0 0 0 3.4096 0.8932 0.3532 C 0 0 0 0 0 0 2.8194 -0.2546 -0.1981 C 0 0 0 0 0 0 3.6666 -1.3914 -0.2507 C 0 0 0 0 0 0 4.9272 -1.3664 0.1783 N 0 0 0 0 0 0 5.3466 -0.2218 0.6683 C 0 0 0 0 0 0 4.6814 0.9009 0.7827 N 0 0 0 0 0 0 6.6334 -0.2006 1.1139 N 0 0 0 0 0 0 3.3202 -2.5979 -0.7152 N 0 0 0 0 0 0 -0.6730 1.2553 -0.9205 C 0 0 0 0 0 0 -1.6315 0.5323 -0.1006 N 0 0 0 0 0 0 -2.9644 0.4510 -0.2802 C 0 0 0 0 0 0 -3.6063 1.0698 -1.3745 C 0 0 0 0 0 0 -5.0008 0.9609 -1.5285 C 0 0 0 0 0 0 -5.7647 0.2353 -0.5945 C 0 0 0 0 0 0 -5.1349 -0.3913 0.5089 C 0 0 0 0 0 0 -3.7369 -0.2738 0.6510 C 0 0 0 0 0 0 -5.8007 -1.1209 1.4702 O 0 0 0 0 0 0 -7.2110 -1.2461 1.3600 C 0 0 0 0 0 0 1.3147 -1.7311 -2.1698 H 0 0 0 0 0 0 0.6353 -2.1909 -0.5900 H 0 0 0 0 0 0 -0.2441 -1.1481 -1.6751 H 0 0 0 0 0 0 0.9817 3.0687 0.2137 H 0 0 0 0 0 0 7.2311 -0.9596 0.8324 H 0 0 0 0 0 0 7.0411 0.7031 1.2890 H 0 0 0 0 0 0 2.3530 -2.8505 -0.8216 H 0 0 0 0 0 0 3.9712 -3.3516 -0.5541 H 0 0 0 0 0 0 -0.7811 0.9724 -1.9685 H 0 0 0 0 0 0 -0.9098 2.3197 -0.8708 H 0 0 0 0 0 0 -1.2614 0.1181 0.7436 H 0 0 0 0 0 0 -3.0454 1.6331 -2.1048 H 0 0 0 0 0 0 -5.4866 1.4370 -2.3673 H 0 0 0 0 0 0 -6.8314 0.1748 -0.7474 H 0 0 0 0 0 0 -3.2635 -0.7540 1.4944 H 0 0 0 0 0 0 -7.4953 -1.7538 0.4374 H 0 0 0 0 0 0 -7.7024 -0.2732 1.4046 H 0 0 0 0 0 0 -7.5852 -1.8421 2.1923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814979 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -134.295 > 8.88506e-05 > 1 $$$$ ZINC03814978 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.4502 0.5393 1.8685 C 0 0 0 0 0 0 1.1416 -0.2287 0.7404 C 0 0 0 0 0 0 0.4270 -1.2315 0.0394 C 0 0 0 0 0 0 1.1040 -1.9424 -0.9612 C 0 0 0 0 0 0 2.3802 -1.7252 -1.2971 N 0 0 0 0 0 0 3.0715 -0.7680 -0.6577 C 0 0 0 0 0 0 2.4993 0.0137 0.3575 C 0 0 0 0 0 0 3.3637 0.9914 0.9138 C 0 0 0 0 0 0 4.6250 1.1442 0.5133 N 0 0 0 0 0 0 5.0309 0.3301 -0.4346 C 0 0 0 0 0 0 4.3442 -0.6002 -1.0505 N 0 0 0 0 0 0 6.3231 0.4822 -0.8374 N 0 0 0 0 0 0 3.0324 1.8675 1.8701 N 0 0 0 0 0 0 -1.0230 -1.5962 0.3261 C 0 0 0 0 0 0 -1.9605 -0.5495 -0.0420 N 0 0 0 0 0 0 -3.2922 -0.5169 0.1427 C 0 0 0 0 0 0 -3.9769 -1.5564 0.8087 C 0 0 0 0 0 0 -5.3713 -1.4860 0.9822 C 0 0 0 0 0 0 -6.0846 -0.3775 0.4912 C 0 0 0 0 0 0 -5.4049 0.6613 -0.1737 C 0 0 0 0 0 0 -4.0001 0.6016 -0.3549 C 0 0 0 0 0 0 -3.2628 1.5800 -0.9947 O 0 0 0 0 0 0 -3.9536 2.6978 -1.5319 C 0 0 0 0 0 0 0.3340 1.5888 1.5984 H 0 0 0 0 0 0 -0.5446 0.1714 2.1089 H 0 0 0 0 0 0 1.0236 0.4614 2.7923 H 0 0 0 0 0 0 0.6025 -2.7193 -1.5194 H 0 0 0 0 0 0 6.8072 1.3148 -0.5464 H 0 0 0 0 0 0 6.5975 0.0242 -1.6909 H 0 0 0 0 0 0 3.7017 2.5847 2.1045 H 0 0 0 0 0 0 2.0757 2.0229 2.1370 H 0 0 0 0 0 0 -1.2867 -2.5030 -0.2209 H 0 0 0 0 0 0 -1.1284 -1.8412 1.3839 H 0 0 0 0 0 0 -1.6077 0.2323 -0.5806 H 0 0 0 0 0 0 -3.4457 -2.4146 1.1909 H 0 0 0 0 0 0 -5.8923 -2.2835 1.4918 H 0 0 0 0 0 0 -7.1556 -0.3232 0.6241 H 0 0 0 0 0 0 -5.9859 1.4948 -0.5359 H 0 0 0 0 0 0 -4.6792 2.3930 -2.2872 H 0 0 0 0 0 0 -4.4600 3.2664 -0.7508 H 0 0 0 0 0 0 -3.2386 3.3649 -2.0132 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814978 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -140.366 > 8.56031e-05 > 1 $$$$ ZINC03814977 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.3680 -2.3846 -0.4477 C 0 0 0 0 0 0 -1.5053 -1.1283 0.4112 C 0 0 0 0 0 0 -0.6709 -0.9685 1.5450 C 0 0 0 0 0 0 -0.9042 0.1360 2.3753 C 0 0 0 0 0 0 -1.8419 1.0606 2.1460 N 0 0 0 0 0 0 -2.6072 0.9568 1.0474 C 0 0 0 0 0 0 -2.4663 -0.1029 0.1393 C 0 0 0 0 0 0 -3.3223 -0.0362 -0.9893 C 0 0 0 0 0 0 -4.2189 0.9352 -1.1528 N 0 0 0 0 0 0 -4.2623 1.8439 -0.2046 C 0 0 0 0 0 0 -3.5140 1.9301 0.8676 N 0 0 0 0 0 0 -5.1860 2.8314 -0.3678 N 0 0 0 0 0 0 -3.3151 -0.8913 -2.0187 N 0 0 0 0 0 0 0.4562 -1.9295 1.9277 C 0 0 0 0 0 0 1.4929 -2.1518 0.9127 N 0 0 0 0 0 0 1.9495 -3.5366 0.8153 C 0 0 0 0 0 0 2.0475 -1.1734 0.1530 C 0 0 0 0 0 0 2.1612 0.1514 0.6354 C 0 0 0 0 0 0 2.7312 1.1625 -0.1619 C 0 0 0 0 0 0 3.2012 0.8605 -1.4522 C 0 0 0 0 0 0 3.1030 -0.4538 -1.9425 C 0 0 0 0 0 0 2.5320 -1.4639 -1.1442 C 0 0 0 0 0 0 3.8986 2.0972 -2.4304 Cl 0 0 0 0 0 0 -0.8410 -2.1608 -1.3752 H 0 0 0 0 0 0 -0.8242 -3.1801 0.0554 H 0 0 0 0 0 0 -2.3425 -2.8171 -0.6721 H 0 0 0 0 0 0 -0.3079 0.2941 3.2618 H 0 0 0 0 0 0 -5.6224 2.9183 -1.2702 H 0 0 0 0 0 0 -5.1037 3.6438 0.2212 H 0 0 0 0 0 0 -3.8569 -0.6182 -2.8247 H 0 0 0 0 0 0 -2.4924 -1.4404 -2.2003 H 0 0 0 0 0 0 0.9487 -1.5701 2.8326 H 0 0 0 0 0 0 -0.0091 -2.8757 2.2083 H 0 0 0 0 0 0 1.4148 -4.0652 0.0257 H 0 0 0 0 0 0 3.0166 -3.5798 0.5919 H 0 0 0 0 0 0 1.7973 -4.0784 1.7498 H 0 0 0 0 0 0 1.8206 0.4075 1.6260 H 0 0 0 0 0 0 2.8092 2.1705 0.2175 H 0 0 0 0 0 0 3.4640 -0.6859 -2.9332 H 0 0 0 0 0 0 2.4579 -2.4615 -1.5493 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814977 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -144.841 > 6.89407e-05 > 1 $$$$ ZINC03814930 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.0131 1.4219 -2.1947 C 0 0 0 0 0 0 1.8190 1.0357 -0.7982 N 0 0 0 0 0 0 0.5526 1.5195 -0.2364 C 0 0 0 0 0 0 -0.6308 0.5560 -0.3011 C 0 0 0 0 0 0 -0.6420 -0.5545 -1.1705 C 0 0 0 0 0 0 -1.7624 -1.4088 -1.1738 C 0 0 0 0 0 0 -2.8425 -1.1391 -0.3106 C 0 0 0 0 0 0 -2.7292 0.0043 0.5342 C 0 0 0 0 0 0 -1.6525 0.8314 0.5332 N 0 0 0 0 0 0 -3.8397 0.2200 1.3809 C 0 0 0 0 0 0 -4.9284 -0.5670 1.3838 N 0 0 0 0 0 0 -4.8984 -1.5902 0.5441 C 0 0 0 0 0 0 -3.9336 -1.9330 -0.2916 N 0 0 0 0 0 0 -5.9896 -2.3924 0.5381 N 0 0 0 0 0 0 -3.8528 1.2580 2.2276 N 0 0 0 0 0 0 2.7083 0.2805 -0.0897 C 0 0 0 0 0 0 2.2311 -0.5589 0.9483 C 0 0 0 0 0 0 3.1010 -1.3665 1.6999 C 0 0 0 0 0 0 4.4770 -1.3472 1.4316 C 0 0 0 0 0 0 4.9778 -0.5123 0.4186 C 0 0 0 0 0 0 4.1138 0.3139 -0.3477 C 0 0 0 0 0 0 4.5989 1.1711 -1.3185 O 0 0 0 0 0 0 5.9989 1.2459 -1.5421 C 0 0 0 0 0 0 1.0622 1.5489 -2.7139 H 0 0 0 0 0 0 2.5589 2.3641 -2.2581 H 0 0 0 0 0 0 2.5771 0.6611 -2.7361 H 0 0 0 0 0 0 0.7166 1.7924 0.8074 H 0 0 0 0 0 0 0.2583 2.4455 -0.7320 H 0 0 0 0 0 0 0.2037 -0.7481 -1.8138 H 0 0 0 0 0 0 -1.8025 -2.2668 -1.8272 H 0 0 0 0 0 0 -6.6217 -2.3034 1.3162 H 0 0 0 0 0 0 -5.8897 -3.2897 0.0943 H 0 0 0 0 0 0 -3.1222 1.9351 2.0551 H 0 0 0 0 0 0 -4.7439 1.5989 2.5455 H 0 0 0 0 0 0 1.1803 -0.6156 1.1841 H 0 0 0 0 0 0 2.7080 -2.0024 2.4800 H 0 0 0 0 0 0 5.1501 -1.9671 2.0062 H 0 0 0 0 0 0 6.0436 -0.5218 0.2558 H 0 0 0 0 0 0 6.5304 1.5707 -0.6466 H 0 0 0 0 0 0 6.4013 0.2898 -1.8793 H 0 0 0 0 0 0 6.1970 1.9787 -2.3242 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814930 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -68.165 > 0.000186138 > 1 $$$$ ZINC03815013 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -6.2506 -1.0850 1.8293 C 0 0 0 0 0 0 -5.4023 -0.4235 0.7625 C 0 0 0 0 0 0 -6.0027 0.3998 -0.2096 C 0 0 0 0 0 0 -5.2118 1.0089 -1.2011 C 0 0 0 0 0 0 -3.8168 0.8011 -1.2317 C 0 0 0 0 0 0 -3.2081 -0.0272 -0.2585 C 0 0 0 0 0 0 -4.0091 -0.6358 0.7345 C 0 0 0 0 0 0 -1.8750 -0.2200 -0.2952 N 0 0 0 0 0 0 -1.0698 -1.0393 0.5946 C 0 0 0 0 0 0 0.4224 -0.9312 0.3151 C 0 0 0 0 0 0 1.0706 -2.0329 -0.2601 C 0 0 0 0 0 0 2.3765 -2.0629 -0.5470 N 0 0 0 0 0 0 3.1327 -0.9882 -0.2715 C 0 0 0 0 0 0 2.5980 0.1698 0.3142 C 0 0 0 0 0 0 1.2009 0.2119 0.6229 C 0 0 0 0 0 0 0.5315 1.4298 1.2625 C 0 0 0 0 0 0 3.5364 1.2098 0.5386 C 0 0 0 0 0 0 4.8231 1.0968 0.2135 N 0 0 0 0 0 0 5.1832 -0.0461 -0.3251 C 0 0 0 0 0 0 4.4327 -1.0864 -0.5913 N 0 0 0 0 0 0 6.5009 -0.1629 -0.6488 N 0 0 0 0 0 0 3.2615 2.4005 1.0847 N 0 0 0 0 0 0 -2.9908 1.4740 -2.3154 C 0 0 0 0 0 0 -6.5347 -2.0893 1.5143 H 0 0 0 0 0 0 -5.7027 -1.1610 2.7690 H 0 0 0 0 0 0 -7.1602 -0.5136 2.0168 H 0 0 0 0 0 0 -7.0703 0.5670 -0.2008 H 0 0 0 0 0 0 -5.6854 1.6378 -1.9405 H 0 0 0 0 0 0 -3.5654 -1.2734 1.4836 H 0 0 0 0 0 0 -1.3865 0.2046 -1.0693 H 0 0 0 0 0 0 -1.3864 -2.0786 0.4900 H 0 0 0 0 0 0 -1.2616 -0.7692 1.6340 H 0 0 0 0 0 0 0.5189 -2.9276 -0.5091 H 0 0 0 0 0 0 0.6507 2.3070 0.6262 H 0 0 0 0 0 0 -0.5388 1.3179 1.4202 H 0 0 0 0 0 0 0.9627 1.6306 2.2430 H 0 0 0 0 0 0 7.0467 0.6821 -0.6730 H 0 0 0 0 0 0 6.7578 -0.9284 -1.2502 H 0 0 0 0 0 0 4.0447 2.9940 1.3135 H 0 0 0 0 0 0 2.4080 2.5567 1.5920 H 0 0 0 0 0 0 -2.4916 0.7249 -2.9305 H 0 0 0 0 0 0 -3.6123 2.0856 -2.9695 H 0 0 0 0 0 0 -2.2350 2.1208 -1.8693 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03815013 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -146.107 > 0.000140044 > 1 $$$$ ZINC03814916 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.9737 -0.1703 -2.0211 C 0 0 0 0 0 0 1.3710 0.1292 -0.6470 N 0 0 0 0 0 0 0.4324 0.9627 0.1083 C 0 0 0 0 0 0 -0.9754 0.3927 0.2214 C 0 0 0 0 0 0 -1.1806 -0.9738 0.4936 C 0 0 0 0 0 0 -2.5002 -1.4604 0.5780 C 0 0 0 0 0 0 -3.5790 -0.5731 0.3918 C 0 0 0 0 0 0 -3.2606 0.7917 0.1250 C 0 0 0 0 0 0 -1.9892 1.2604 0.0355 N 0 0 0 0 0 0 -4.3833 1.6318 -0.0507 C 0 0 0 0 0 0 -5.6507 1.1902 0.0053 N 0 0 0 0 0 0 -5.7972 -0.1015 0.2567 C 0 0 0 0 0 0 -4.8553 -1.0060 0.4599 N 0 0 0 0 0 0 -7.0704 -0.5594 0.3168 N 0 0 0 0 0 0 -4.2183 2.9371 -0.3026 N 0 0 0 0 0 0 2.6214 -0.1340 -0.1983 C 0 0 0 0 0 0 3.4044 0.9199 0.3266 C 0 0 0 0 0 0 4.7131 0.6849 0.7890 C 0 0 0 0 0 0 5.2562 -0.6108 0.7362 C 0 0 0 0 0 0 4.4855 -1.6709 0.2239 C 0 0 0 0 0 0 3.1746 -1.4432 -0.2400 C 0 0 0 0 0 0 2.2671 -2.8041 -0.8051 Cl 0 0 0 0 0 0 5.6522 1.9869 1.4181 Cl 0 0 0 0 0 0 1.8396 -0.3910 -2.6471 H 0 0 0 0 0 0 0.4478 0.6735 -2.4706 H 0 0 0 0 0 0 0.3082 -1.0342 -2.0506 H 0 0 0 0 0 0 0.7978 1.1152 1.1247 H 0 0 0 0 0 0 0.3854 1.9503 -0.3532 H 0 0 0 0 0 0 -0.3316 -1.6314 0.6162 H 0 0 0 0 0 0 -2.6944 -2.5034 0.7768 H 0 0 0 0 0 0 -7.7966 0.1314 0.4078 H 0 0 0 0 0 0 -7.2068 -1.4644 0.7346 H 0 0 0 0 0 0 -3.2695 3.1899 -0.5428 H 0 0 0 0 0 0 -4.9662 3.4285 -0.7617 H 0 0 0 0 0 0 3.0142 1.9259 0.3632 H 0 0 0 0 0 0 6.2604 -0.7907 1.0920 H 0 0 0 0 0 0 4.8967 -2.6689 0.1925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814916 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -66.2777 > 5.03083e-05 > 1 $$$$ ZINC03814911 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 7.2202 -1.1254 0.3088 C 0 0 0 0 0 0 6.3465 -0.0082 0.3603 O 0 0 0 0 0 0 4.9900 -0.2254 0.2337 C 0 0 0 0 0 0 4.4155 -1.5083 0.0563 C 0 0 0 0 0 0 3.0227 -1.6594 -0.0661 C 0 0 0 0 0 0 2.1809 -0.5314 -0.0124 C 0 0 0 0 0 0 2.7467 0.7463 0.1632 C 0 0 0 0 0 0 4.1499 0.9107 0.2868 C 0 0 0 0 0 0 4.7644 2.1349 0.4602 O 0 0 0 0 0 0 3.9556 3.3006 0.4962 C 0 0 0 0 0 0 0.8463 -0.6466 -0.1253 N 0 0 0 0 0 0 0.0350 -1.8360 -0.3101 C 0 0 0 0 0 0 -1.4509 -1.5083 -0.3990 C 0 0 0 0 0 0 -2.3722 -2.4829 -0.8211 C 0 0 0 0 0 0 -3.7367 -2.1379 -0.9007 C 0 0 0 0 0 0 -4.1473 -0.8343 -0.5569 C 0 0 0 0 0 0 -3.1342 0.0793 -0.1411 C 0 0 0 0 0 0 -1.8194 -0.2496 -0.0608 N 0 0 0 0 0 0 -3.6092 1.3669 0.1969 C 0 0 0 0 0 0 -4.9067 1.7105 0.1457 N 0 0 0 0 0 0 -5.7351 0.7647 -0.2694 C 0 0 0 0 0 0 -5.4473 -0.4782 -0.6150 N 0 0 0 0 0 0 -7.0453 1.1016 -0.3355 N 0 0 0 0 0 0 -2.7600 2.3144 0.6168 N 0 0 0 0 0 0 7.1503 -1.6426 -0.6490 H 0 0 0 0 0 0 8.2482 -0.7816 0.4225 H 0 0 0 0 0 0 7.0169 -1.8284 1.1176 H 0 0 0 0 0 0 5.0236 -2.3974 0.0104 H 0 0 0 0 0 0 2.6165 -2.6502 -0.2001 H 0 0 0 0 0 0 2.0861 1.5976 0.2005 H 0 0 0 0 0 0 3.4036 3.4323 -0.4354 H 0 0 0 0 0 0 3.2562 3.2750 1.3328 H 0 0 0 0 0 0 4.5929 4.1750 0.6271 H 0 0 0 0 0 0 0.2435 0.1688 -0.0560 H 0 0 0 0 0 0 0.3425 -2.3465 -1.2236 H 0 0 0 0 0 0 0.1955 -2.5211 0.5232 H 0 0 0 0 0 0 -2.0397 -3.4759 -1.0841 H 0 0 0 0 0 0 -4.4737 -2.8584 -1.2218 H 0 0 0 0 0 0 -7.3283 1.9601 0.1067 H 0 0 0 0 0 0 -7.7126 0.3564 -0.4426 H 0 0 0 0 0 0 -1.8453 1.9685 0.8685 H 0 0 0 0 0 0 -3.1338 3.0834 1.1467 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814911 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -84.4969 > 8.90682e-05 > 1 $$$$ ZINC00007486 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.5167 2.0391 -2.1520 C 0 0 0 0 0 0 -3.3954 1.1844 -1.2536 C 0 0 0 0 0 0 -4.7861 1.4138 -1.2300 C 0 0 0 0 0 0 -5.6264 0.6396 -0.4084 C 0 0 0 0 0 0 -5.0832 -0.3823 0.4066 C 0 0 0 0 0 0 -3.6923 -0.6062 0.3778 C 0 0 0 0 0 0 -2.8403 0.1660 -0.4441 C 0 0 0 0 0 0 -1.5092 -0.0475 -0.4706 N 0 0 0 0 0 0 -0.7576 -1.0537 0.2607 C 0 0 0 0 0 0 0.7464 -0.9320 0.0623 C 0 0 0 0 0 0 1.3940 -1.9051 -0.7114 C 0 0 0 0 0 0 2.7091 -1.9100 -0.9542 N 0 0 0 0 0 0 3.4761 -0.9410 -0.4293 C 0 0 0 0 0 0 2.9428 0.0802 0.3724 C 0 0 0 0 0 0 1.5356 0.0968 0.6335 C 0 0 0 0 0 0 0.8662 1.1711 1.4927 C 0 0 0 0 0 0 3.8934 1.0198 0.8479 C 0 0 0 0 0 0 5.1891 0.9425 0.5495 N 0 0 0 0 0 0 5.5462 -0.0683 -0.2101 C 0 0 0 0 0 0 4.7853 -1.0056 -0.7187 N 0 0 0 0 0 0 6.8728 -0.1506 -0.5069 N 0 0 0 0 0 0 3.6224 2.0720 1.6297 N 0 0 0 0 0 0 -5.8287 -1.1878 1.2408 O 0 0 0 0 0 0 -7.2345 -0.9917 1.2818 C 0 0 0 0 0 0 -2.0043 1.4152 -2.8848 H 0 0 0 0 0 0 -3.1018 2.7819 -2.6942 H 0 0 0 0 0 0 -1.7693 2.5678 -1.5597 H 0 0 0 0 0 0 -5.2198 2.1885 -1.8449 H 0 0 0 0 0 0 -6.6846 0.8503 -0.4224 H 0 0 0 0 0 0 -3.2935 -1.3895 1.0035 H 0 0 0 0 0 0 -0.9794 0.5117 -1.1227 H 0 0 0 0 0 0 -1.0901 -2.0407 -0.0661 H 0 0 0 0 0 0 -0.9863 -0.9972 1.3259 H 0 0 0 0 0 0 0.8341 -2.7105 -1.1638 H 0 0 0 0 0 0 1.0374 2.1600 1.0668 H 0 0 0 0 0 0 -0.2129 1.0652 1.5769 H 0 0 0 0 0 0 1.2545 1.1417 2.5105 H 0 0 0 0 0 0 7.4370 0.6635 -0.3297 H 0 0 0 0 0 0 7.1375 -0.7774 -1.2490 H 0 0 0 0 0 0 4.4119 2.5699 2.0128 H 0 0 0 0 0 0 2.7614 2.1228 2.1458 H 0 0 0 0 0 0 -7.4871 0.0106 1.6302 H 0 0 0 0 0 0 -7.6893 -1.1613 0.3049 H 0 0 0 0 0 0 -7.6766 -1.7035 1.9787 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC00007486 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -140.672 > 8.13937e-05 > 1 $$$$ ZINC03814908 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 7.4514 -1.2974 0.8024 C 0 0 0 0 0 0 6.7459 -0.1927 0.2557 O 0 0 0 0 0 0 5.3735 -0.2759 0.1667 C 0 0 0 0 0 0 4.6155 -1.3967 0.5823 C 0 0 0 0 0 0 3.2149 -1.3933 0.4531 C 0 0 0 0 0 0 2.5545 -0.2731 -0.0919 C 0 0 0 0 0 0 3.2929 0.8552 -0.5114 C 0 0 0 0 0 0 4.7033 0.8384 -0.3759 C 0 0 0 0 0 0 2.5788 1.9173 -1.0342 O 0 0 0 0 0 0 3.2980 3.0694 -1.4480 C 0 0 0 0 0 0 1.2190 -0.2373 -0.2284 N 0 0 0 0 0 0 0.2310 -1.2055 0.2163 C 0 0 0 0 0 0 -1.1780 -0.7989 -0.1732 C 0 0 0 0 0 0 -1.4677 -0.4181 -1.4971 C 0 0 0 0 0 0 -2.7806 -0.0154 -1.8146 C 0 0 0 0 0 0 -3.7641 0.0019 -0.8052 C 0 0 0 0 0 0 -3.3614 -0.4004 0.5029 C 0 0 0 0 0 0 -2.0956 -0.7824 0.8112 N 0 0 0 0 0 0 -4.3896 -0.3598 1.4714 C 0 0 0 0 0 0 -5.6431 0.0400 1.1994 N 0 0 0 0 0 0 -5.8768 0.3773 -0.0595 C 0 0 0 0 0 0 -5.0281 0.3914 -1.0726 N 0 0 0 0 0 0 -7.1395 0.7727 -0.3494 N 0 0 0 0 0 0 -4.1376 -0.7111 2.7394 N 0 0 0 0 0 0 7.3037 -2.1992 0.2068 H 0 0 0 0 0 0 8.5188 -1.0764 0.8055 H 0 0 0 0 0 0 7.1523 -1.4910 1.8334 H 0 0 0 0 0 0 5.0829 -2.2728 1.0041 H 0 0 0 0 0 0 2.6596 -2.2599 0.7777 H 0 0 0 0 0 0 5.3058 1.6780 -0.6838 H 0 0 0 0 0 0 3.8406 3.5210 -0.6164 H 0 0 0 0 0 0 3.9967 2.8356 -2.2525 H 0 0 0 0 0 0 2.5977 3.8138 -1.8266 H 0 0 0 0 0 0 0.8486 0.6446 -0.5610 H 0 0 0 0 0 0 0.4439 -2.1802 -0.2238 H 0 0 0 0 0 0 0.2957 -1.3177 1.2998 H 0 0 0 0 0 0 -0.6914 -0.4393 -2.2485 H 0 0 0 0 0 0 -3.0422 0.2822 -2.8186 H 0 0 0 0 0 0 -7.7507 0.9749 0.4240 H 0 0 0 0 0 0 -7.2892 1.2337 -1.2310 H 0 0 0 0 0 0 -3.1548 -0.8124 2.9542 H 0 0 0 0 0 0 -4.7502 -0.3781 3.4638 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814908 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -91.3802 > 6.97694e-05 > 1 $$$$ ZINC03814858 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -6.8742 -2.1422 -0.7774 C 0 0 0 0 0 0 -5.4614 -2.1676 -0.6366 O 0 0 0 0 0 0 -4.8182 -0.9953 -0.3031 C 0 0 0 0 0 0 -5.4747 0.2395 -0.0844 C 0 0 0 0 0 0 -4.7372 1.3906 0.2534 C 0 0 0 0 0 0 -3.3279 1.3340 0.3805 C 0 0 0 0 0 0 -2.6730 0.1017 0.1631 C 0 0 0 0 0 0 -3.4167 -1.0493 -0.1761 C 0 0 0 0 0 0 -1.3346 0.0709 0.2884 N 0 0 0 0 0 0 -0.4218 -1.0242 0.0072 C 0 0 0 0 0 0 1.0164 -0.6567 0.3204 C 0 0 0 0 0 0 1.3519 -0.1046 1.5711 C 0 0 0 0 0 0 2.6921 0.2573 1.8148 C 0 0 0 0 0 0 3.6570 0.0653 0.8054 C 0 0 0 0 0 0 3.2077 -0.4979 -0.4258 C 0 0 0 0 0 0 1.9158 -0.8409 -0.6638 N 0 0 0 0 0 0 4.2191 -0.6637 -1.3986 C 0 0 0 0 0 0 5.4992 -0.3073 -1.1991 N 0 0 0 0 0 0 5.7749 0.1953 -0.0056 C 0 0 0 0 0 0 4.9467 0.4104 1.0018 N 0 0 0 0 0 0 7.0641 0.5496 0.2121 N 0 0 0 0 0 0 3.9240 -1.1805 -2.5987 N 0 0 0 0 0 0 -2.5378 2.4196 0.7073 O 0 0 0 0 0 0 -3.1708 3.6733 0.9145 C 0 0 0 0 0 0 -7.2268 -3.1386 -1.0435 H 0 0 0 0 0 0 -7.3628 -1.8584 0.1557 H 0 0 0 0 0 0 -7.1837 -1.4606 -1.5707 H 0 0 0 0 0 0 -6.5464 0.3318 -0.1697 H 0 0 0 0 0 0 -5.2803 2.3089 0.4104 H 0 0 0 0 0 0 -2.9228 -1.9938 -0.3446 H 0 0 0 0 0 0 -0.9000 0.9690 0.4611 H 0 0 0 0 0 0 -0.6946 -1.8958 0.6032 H 0 0 0 0 0 0 -0.5099 -1.3095 -1.0424 H 0 0 0 0 0 0 0.5883 0.0332 2.3231 H 0 0 0 0 0 0 2.9888 0.6816 2.7618 H 0 0 0 0 0 0 7.6730 0.5969 -0.5876 H 0 0 0 0 0 0 7.2573 1.1234 1.0154 H 0 0 0 0 0 0 2.9336 -1.2564 -2.7876 H 0 0 0 0 0 0 4.5437 -1.0024 -3.3702 H 0 0 0 0 0 0 -3.8717 3.6330 1.7494 H 0 0 0 0 0 0 -2.4158 4.4217 1.1551 H 0 0 0 0 0 0 -3.6932 4.0094 0.0179 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814858 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -86.2781 > 6.53678e-05 > 1 $$$$ ZINC03814829 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.5595 3.9770 0.1861 C 0 0 0 0 0 0 -1.2263 2.5853 0.4817 N 0 0 0 0 0 0 0.0200 2.3930 1.2292 C 0 0 0 0 0 0 1.0532 1.5088 0.5438 C 0 0 0 0 0 0 1.4372 1.7346 -0.7935 C 0 0 0 0 0 0 2.3593 0.9844 -1.4233 N 0 0 0 0 0 0 2.8927 -0.0428 -0.7225 C 0 0 0 0 0 0 2.4855 -0.2619 0.6369 C 0 0 0 0 0 0 1.5786 0.5137 1.2779 N 0 0 0 0 0 0 3.1077 -1.3640 1.2547 C 0 0 0 0 0 0 4.0002 -2.1626 0.6698 N 0 0 0 0 0 0 4.2889 -1.8315 -0.5869 C 0 0 0 0 0 0 3.8064 -0.8313 -1.3145 N 0 0 0 0 0 0 5.1789 -2.6030 -1.1965 N 0 0 0 0 0 0 2.8065 -1.6791 2.5230 N 0 0 0 0 0 0 -2.0149 1.5522 0.0723 C 0 0 0 0 0 0 -1.9283 0.2770 0.6824 C 0 0 0 0 0 0 -2.7514 -0.7854 0.2598 C 0 0 0 0 0 0 -3.6836 -0.6030 -0.7820 C 0 0 0 0 0 0 -3.7735 0.6628 -1.3964 C 0 0 0 0 0 0 -2.9512 1.7268 -0.9756 C 0 0 0 0 0 0 -4.5672 -1.7369 -1.2280 C 0 0 0 0 0 0 -5.3845 -1.5311 -2.1531 O 0 0 0 0 0 0 -4.4554 -2.8443 -0.6560 O 0 5 0 0 0 0 -2.6334 4.1441 0.2839 H 0 0 0 0 0 0 -1.0686 4.6743 0.8653 H 0 0 0 0 0 0 -1.2659 4.2306 -0.8332 H 0 0 0 0 0 0 0.5040 3.3492 1.4282 H 0 0 0 0 0 0 -0.2203 1.9781 2.2091 H 0 0 0 0 0 0 0.9896 2.5311 -1.3691 H 0 0 0 0 0 0 5.3026 -2.5024 -2.1905 H 0 0 0 0 0 0 5.4509 -3.4698 -0.7638 H 0 0 0 0 0 0 2.9522 -2.6374 2.7932 H 0 0 0 0 0 0 1.9592 -1.2419 2.8592 H 0 0 0 0 0 0 -1.2401 0.0843 1.4896 H 0 0 0 0 0 0 -2.6806 -1.7543 0.7329 H 0 0 0 0 0 0 -4.4848 0.8040 -2.1976 H 0 0 0 0 0 0 -3.0544 2.6709 -1.4854 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 1 24 -1 M END > dhfr_clustered_3D_MM.sdf > ZINC03814829 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -51.0524 > 6.07913e-05 > 1 $$$$ ZINC03814886 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 6.8771 1.9240 -1.2271 C 0 0 0 0 0 0 5.4935 2.0430 -0.9311 O 0 0 0 0 0 0 4.8248 0.9253 -0.4801 C 0 0 0 0 0 0 5.4275 -0.3415 -0.2910 C 0 0 0 0 0 0 4.6675 -1.4318 0.1747 C 0 0 0 0 0 0 3.2890 -1.2814 0.4617 C 0 0 0 0 0 0 2.6876 -0.0174 0.2728 C 0 0 0 0 0 0 3.4537 1.0724 -0.1939 C 0 0 0 0 0 0 1.3764 0.1022 0.5518 N 0 0 0 0 0 0 0.5368 1.2833 0.4386 C 0 0 0 0 0 0 -0.9376 0.9698 0.7495 C 0 0 1 0 0 0 -1.7708 2.2612 0.8061 C 0 0 0 0 0 0 -3.2252 1.9872 1.2147 C 0 0 0 0 0 0 -3.8513 0.8628 0.4134 C 0 0 0 0 0 0 -3.0641 -0.0835 -0.2735 C 0 0 0 0 0 0 -3.7796 -1.0681 -0.9711 C 0 0 0 0 0 0 -5.1160 -1.1129 -0.9813 N 0 0 0 0 0 0 -5.7326 -0.1658 -0.2959 C 0 0 0 0 0 0 -5.1947 0.8136 0.4044 N 0 0 0 0 0 0 -7.0884 -0.2071 -0.3020 N 0 0 0 0 0 0 -3.1631 -2.0206 -1.6716 N 0 0 0 0 0 0 -1.5387 -0.0290 -0.2659 C 0 0 0 0 0 0 2.4796 -2.3035 0.9204 O 0 0 0 0 0 0 3.0612 -3.5829 1.1205 C 0 0 0 0 0 0 7.2557 2.8872 -1.5688 H 0 0 0 0 0 0 7.4507 1.6392 -0.3440 H 0 0 0 0 0 0 7.0537 1.1995 -2.0233 H 0 0 0 0 0 0 6.4741 -0.5048 -0.4961 H 0 0 0 0 0 0 5.1695 -2.3774 0.3036 H 0 0 0 0 0 0 2.9990 2.0401 -0.3385 H 0 0 0 0 0 0 0.9575 -0.7488 0.9070 H 0 0 0 0 0 0 0.9115 2.0380 1.1320 H 0 0 0 0 0 0 0.6284 1.7012 -0.5653 H 0 0 0 0 0 0 -0.9887 0.5187 1.7425 H 0 0 0 0 0 0 -1.3268 2.9771 1.4979 H 0 0 0 0 0 0 -1.7615 2.7319 -0.1779 H 0 0 0 0 0 0 -3.2700 1.7105 2.2682 H 0 0 0 0 0 0 -3.8228 2.8924 1.1015 H 0 0 0 0 0 0 -7.4989 -1.0783 -0.5902 H 0 0 0 0 0 0 -7.5458 0.3273 0.4159 H 0 0 0 0 0 0 -2.1935 -1.9050 -1.9139 H 0 0 0 0 0 0 -3.7315 -2.5681 -2.2973 H 0 0 0 0 0 0 -1.2226 0.2424 -1.2740 H 0 0 0 0 0 0 -1.1426 -1.0275 -0.0761 H 0 0 0 0 0 0 3.8541 -3.5479 1.8688 H 0 0 0 0 0 0 3.4581 -3.9905 0.1898 H 0 0 0 0 0 0 2.2980 -4.2719 1.4821 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814886 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 11_S_10_22_12_34 > -136.126 > 8.00216e-05 > 1 $$$$ ZINC03814834 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -8.5715 -0.4329 -0.2789 C 0 0 0 0 0 0 -7.1950 -0.1196 0.2916 C 0 0 0 0 0 0 -7.1065 0.3189 1.4347 O 0 0 0 0 0 0 -6.1546 -0.3691 -0.5224 N 0 0 0 0 0 0 -4.7631 -0.1839 -0.2929 C 0 0 0 0 0 0 -4.2352 0.6390 0.7307 C 0 0 0 0 0 0 -2.8430 0.7840 0.8824 C 0 0 0 0 0 0 -1.9570 0.1161 0.0110 C 0 0 0 0 0 0 -2.4797 -0.6944 -1.0148 C 0 0 0 0 0 0 -3.8716 -0.8402 -1.1675 C 0 0 0 0 0 0 -0.6239 0.2352 0.1313 N 0 0 0 0 0 0 0.1322 1.0032 1.1078 C 0 0 0 0 0 0 1.6404 0.8916 0.9245 C 0 0 0 0 0 0 2.5141 1.7116 1.6656 C 0 0 0 0 0 0 3.8506 1.6522 1.5375 N 0 0 0 0 0 0 4.3456 0.7562 0.6518 C 0 0 0 0 0 0 3.4430 -0.0740 -0.0948 C 0 0 0 0 0 0 2.0954 -0.0143 0.0358 N 0 0 0 0 0 0 4.0815 -0.9664 -0.9791 C 0 0 0 0 0 0 5.4003 -1.0702 -1.1357 N 0 0 0 0 0 0 6.1112 -0.2355 -0.3805 C 0 0 0 0 0 0 5.6760 0.6627 0.4956 N 0 0 0 0 0 0 7.4279 -0.3126 -0.5157 N 0 0 0 0 0 0 3.3536 -1.8022 -1.7342 N 0 0 0 0 0 0 -8.7498 0.1395 -1.1890 H 0 0 0 0 0 0 -8.6604 -1.4955 -0.5043 H 0 0 0 0 0 0 -9.3478 -0.1734 0.4418 H 0 0 0 0 0 0 -6.3955 -0.7848 -1.4072 H 0 0 0 0 0 0 -4.8769 1.1774 1.4113 H 0 0 0 0 0 0 -2.4744 1.4163 1.6753 H 0 0 0 0 0 0 -1.8185 -1.2112 -1.6945 H 0 0 0 0 0 0 -4.2443 -1.4685 -1.9627 H 0 0 0 0 0 0 -0.0161 -0.2715 -0.5019 H 0 0 0 0 0 0 -0.1533 2.0537 1.0380 H 0 0 0 0 0 0 -0.1230 0.6618 2.1120 H 0 0 0 0 0 0 2.1360 2.4328 2.3753 H 0 0 0 0 0 0 8.0303 0.3022 0.0071 H 0 0 0 0 0 0 7.8396 -0.9500 -1.1773 H 0 0 0 0 0 0 3.8111 -2.5801 -2.1809 H 0 0 0 0 0 0 2.3758 -1.8951 -1.5033 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814834 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -69.5243 > 8.55291e-05 > 1 $$$$ ZINC03814855 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.7974 -2.4016 -0.1427 C 0 0 0 0 0 0 -2.0359 -1.0734 0.5744 C 0 0 0 0 0 0 -1.3129 -0.7838 1.7581 C 0 0 0 0 0 0 -1.6416 0.3883 2.4523 C 0 0 0 0 0 0 -2.5673 1.2633 2.0476 N 0 0 0 0 0 0 -3.2269 1.0344 0.9004 C 0 0 0 0 0 0 -2.9853 -0.1045 0.1179 C 0 0 0 0 0 0 -3.7370 -0.1703 -1.0830 C 0 0 0 0 0 0 -4.6299 0.7582 -1.4215 N 0 0 0 0 0 0 -4.7738 1.7543 -0.5768 C 0 0 0 0 0 0 -4.1279 1.9631 0.5441 N 0 0 0 0 0 0 -5.6939 2.6981 -0.9196 N 0 0 0 0 0 0 -3.6247 -1.1226 -2.0167 N 0 0 0 0 0 0 -0.2095 -1.6737 2.3328 C 0 0 0 0 0 0 0.9267 -1.9473 1.4447 N 0 0 0 0 0 0 1.4217 -3.3210 1.5078 C 0 0 0 0 0 0 1.5210 -1.0205 0.6508 C 0 0 0 0 0 0 1.5713 0.3403 1.0300 C 0 0 0 0 0 0 2.1802 1.2972 0.1962 C 0 0 0 0 0 0 2.7531 0.9085 -1.0285 C 0 0 0 0 0 0 2.7178 -0.4479 -1.4164 C 0 0 0 0 0 0 2.1084 -1.4015 -0.5778 C 0 0 0 0 0 0 3.4079 -0.9659 -2.9137 Cl 0 0 0 0 0 0 3.4910 2.1058 -2.0313 Cl 0 0 0 0 0 0 -1.2007 -2.2518 -1.0425 H 0 0 0 0 0 0 -1.2792 -3.1283 0.4776 H 0 0 0 0 0 0 -2.7399 -2.8829 -0.4018 H 0 0 0 0 0 0 -1.1336 0.6460 3.3698 H 0 0 0 0 0 0 -6.0506 2.6841 -1.8604 H 0 0 0 0 0 0 -5.6815 3.5655 -0.4085 H 0 0 0 0 0 0 -4.1016 -0.9515 -2.8891 H 0 0 0 0 0 0 -2.7915 -1.6834 -2.0650 H 0 0 0 0 0 0 0.1821 -1.2237 3.2465 H 0 0 0 0 0 0 -0.6782 -2.6071 2.6487 H 0 0 0 0 0 0 0.9673 -3.9327 0.7278 H 0 0 0 0 0 0 2.5045 -3.3520 1.3767 H 0 0 0 0 0 0 1.2037 -3.7836 2.4714 H 0 0 0 0 0 0 1.1503 0.6661 1.9685 H 0 0 0 0 0 0 2.2088 2.3340 0.4966 H 0 0 0 0 0 0 2.0846 -2.4298 -0.9035 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814855 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -138.628 > 7.15553e-05 > 1 $$$$ ZINC03814867 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 6.7782 -2.3492 0.2772 C 0 0 0 0 0 0 5.4646 -2.4150 -0.2576 O 0 0 0 0 0 0 4.6910 -1.2744 -0.2357 C 0 0 0 0 0 0 3.3963 -1.3808 -0.7784 C 0 0 0 0 0 0 2.5318 -0.2702 -0.8017 C 0 0 0 0 0 0 2.9643 0.9613 -0.2735 C 0 0 0 0 0 0 4.2529 1.0976 0.2764 C 0 0 0 0 0 0 5.1154 -0.0282 0.2920 C 0 0 0 0 0 0 4.5855 2.3408 0.7698 O 0 0 0 0 0 0 5.8828 2.5242 1.3168 C 0 0 0 0 0 0 1.1401 -0.3964 -1.3810 C 0 0 0 0 0 0 0.1151 -0.1381 -0.3855 N 0 0 0 0 0 0 -1.2146 -0.1290 -0.5588 C 0 0 0 0 0 0 -1.8011 -0.3636 -1.8210 C 0 0 0 0 0 0 -3.1998 -0.3408 -1.9629 C 0 0 0 0 0 0 -4.0352 -0.0889 -0.8588 C 0 0 0 0 0 0 -3.4398 0.1395 0.4054 C 0 0 0 0 0 0 -2.0372 0.1238 0.5547 C 0 0 0 0 0 0 -4.3280 0.3830 1.4681 C 0 0 0 0 0 0 -5.6548 0.4031 1.2948 N 0 0 0 0 0 0 -6.0872 0.1733 0.0666 C 0 0 0 0 0 0 -5.3712 -0.0665 -1.0142 N 0 0 0 0 0 0 -7.4342 0.1871 -0.1069 N 0 0 0 0 0 0 -3.9172 0.6101 2.7227 N 0 0 0 0 0 0 6.7647 -2.0908 1.3369 H 0 0 0 0 0 0 7.2539 -3.3253 0.1827 H 0 0 0 0 0 0 7.3936 -1.6294 -0.2643 H 0 0 0 0 0 0 3.0685 -2.3299 -1.1769 H 0 0 0 0 0 0 2.3005 1.8139 -0.2908 H 0 0 0 0 0 0 6.1033 0.0641 0.7102 H 0 0 0 0 0 0 6.0457 1.8791 2.1812 H 0 0 0 0 0 0 6.6590 2.3379 0.5734 H 0 0 0 0 0 0 5.9890 3.5559 1.6517 H 0 0 0 0 0 0 1.0005 -1.3953 -1.7974 H 0 0 0 0 0 0 1.0405 0.3130 -2.2042 H 0 0 0 0 0 0 0.4756 0.0229 0.5445 H 0 0 0 0 0 0 -1.1921 -0.5596 -2.6902 H 0 0 0 0 0 0 -3.6524 -0.5167 -2.9254 H 0 0 0 0 0 0 -1.5966 0.3123 1.5207 H 0 0 0 0 0 0 -7.9835 0.5940 0.6315 H 0 0 0 0 0 0 -7.7703 0.2485 -1.0532 H 0 0 0 0 0 0 -4.6242 0.6239 3.4416 H 0 0 0 0 0 0 -2.9852 0.3641 3.0096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814867 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -148.588 > 0.000182009 > 1 $$$$ ZINC03815024 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 6.9200 2.1811 0.1958 C 0 0 0 0 0 0 5.5236 2.2229 -0.0591 O 0 0 0 0 0 0 4.8040 1.0535 0.0589 C 0 0 0 0 0 0 5.3656 -0.1947 0.4196 C 0 0 0 0 0 0 4.5543 -1.3416 0.5156 C 0 0 0 0 0 0 3.1645 -1.2672 0.2541 C 0 0 0 0 0 0 2.6033 -0.0215 -0.1040 C 0 0 0 0 0 0 3.4216 1.1251 -0.2003 C 0 0 0 0 0 0 1.2799 0.0206 -0.3485 N 0 0 0 0 0 0 0.5121 1.1141 -0.9200 C 0 0 0 0 0 0 -0.9858 0.8738 -0.8978 C 0 0 0 0 0 0 -1.6314 0.3740 0.2439 C 0 0 0 0 0 0 -3.0290 0.1948 0.2066 C 0 0 0 0 0 0 -3.7664 -0.3066 1.2908 C 0 0 0 0 0 0 -5.0865 -0.4755 1.2233 N 0 0 0 0 0 0 -5.6488 -0.1329 0.0805 C 0 0 0 0 0 0 -5.0729 0.3436 -1.0022 N 0 0 0 0 0 0 -3.7415 0.5161 -0.9482 C 0 0 0 0 0 0 -3.1191 1.0061 -2.0380 N 0 0 0 0 0 0 -1.7860 1.1822 -2.0100 C 0 0 0 0 0 0 -6.9993 -0.2962 0.0119 N 0 0 0 0 0 0 -3.2146 -0.6560 2.4610 N 0 0 0 0 0 0 2.3067 -2.3484 0.3243 O 0 0 0 0 0 0 2.8471 -3.6138 0.6738 C 0 0 0 0 0 0 7.3400 3.1778 0.0610 H 0 0 0 0 0 0 7.1291 1.8716 1.2207 H 0 0 0 0 0 0 7.4319 1.5117 -0.4968 H 0 0 0 0 0 0 6.4190 -0.3007 0.6278 H 0 0 0 0 0 0 5.0262 -2.2709 0.7925 H 0 0 0 0 0 0 3.0018 2.0805 -0.4740 H 0 0 0 0 0 0 0.8572 -0.9001 -0.3555 H 0 0 0 0 0 0 0.7135 2.0318 -0.3652 H 0 0 0 0 0 0 0.8442 1.2819 -1.9461 H 0 0 0 0 0 0 -1.0551 0.1333 1.1247 H 0 0 0 0 0 0 -1.3450 1.5812 -2.9117 H 0 0 0 0 0 0 -7.4202 -0.2508 -0.9015 H 0 0 0 0 0 0 -7.4323 -0.8617 0.7227 H 0 0 0 0 0 0 -2.2732 -0.4033 2.7105 H 0 0 0 0 0 0 -3.8356 -0.9041 3.2165 H 0 0 0 0 0 0 3.5939 -3.9425 -0.0503 H 0 0 0 0 0 0 3.2908 -3.5966 1.6701 H 0 0 0 0 0 0 2.0487 -4.3557 0.6823 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03815024 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -153.125 > 6.70952e-05 > 1 $$$$ ZINC03815015 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -5.9781 -2.5722 0.6602 C 0 0 0 0 0 0 -5.1762 -1.3222 0.3600 C 0 0 0 0 0 0 -5.8217 -0.0756 0.2484 C 0 0 0 0 0 0 -5.0766 1.0852 -0.0343 C 0 0 0 0 0 0 -3.6723 1.0147 -0.2110 C 0 0 0 0 0 0 -3.0308 -0.2401 -0.0994 C 0 0 0 0 0 0 -3.7807 -1.4024 0.1840 C 0 0 0 0 0 0 -1.6975 -0.2804 -0.2724 N 0 0 0 0 0 0 -0.8198 -1.4374 -0.2569 C 0 0 0 0 0 0 0.6531 -1.0760 -0.3906 C 0 0 0 0 0 0 1.3259 -1.4578 -1.5595 C 0 0 0 0 0 0 2.6201 -1.2111 -1.7896 N 0 0 0 0 0 0 3.3352 -0.5512 -0.8644 C 0 0 0 0 0 0 2.7697 -0.1125 0.3427 C 0 0 0 0 0 0 1.3918 -0.3948 0.6083 C 0 0 0 0 0 0 0.7034 -0.0005 1.9163 C 0 0 0 0 0 0 3.6607 0.5851 1.1980 C 0 0 0 0 0 0 4.9389 0.7931 0.8856 N 0 0 0 0 0 0 5.3351 0.3103 -0.2703 C 0 0 0 0 0 0 4.6253 -0.3323 -1.1645 N 0 0 0 0 0 0 6.6442 0.5167 -0.5847 N 0 0 0 0 0 0 3.3413 1.1201 2.3827 N 0 0 0 0 0 0 -2.8738 2.1082 -0.4890 O 0 0 0 0 0 0 -3.4980 3.3744 -0.6373 C 0 0 0 0 0 0 -6.2590 -3.0708 -0.2678 H 0 0 0 0 0 0 -5.3974 -3.2706 1.2635 H 0 0 0 0 0 0 -6.8885 -2.3313 1.2099 H 0 0 0 0 0 0 -6.8921 -0.0027 0.3779 H 0 0 0 0 0 0 -5.6087 2.0201 -0.1109 H 0 0 0 0 0 0 -3.2936 -2.3620 0.2668 H 0 0 0 0 0 0 -1.2958 0.6148 -0.5233 H 0 0 0 0 0 0 -1.1093 -2.1003 -1.0741 H 0 0 0 0 0 0 -0.9664 -2.0088 0.6607 H 0 0 0 0 0 0 0.8061 -1.9837 -2.3468 H 0 0 0 0 0 0 0.6402 1.0843 2.0008 H 0 0 0 0 0 0 -0.3126 -0.3765 2.0122 H 0 0 0 0 0 0 1.2470 -0.4022 2.7716 H 0 0 0 0 0 0 7.1567 1.1834 -0.0323 H 0 0 0 0 0 0 6.9223 0.3470 -1.5373 H 0 0 0 0 0 0 4.0346 1.6900 2.8432 H 0 0 0 0 0 0 2.3844 1.2373 2.6676 H 0 0 0 0 0 0 -4.2169 3.3711 -1.4578 H 0 0 0 0 0 0 -3.9980 3.6825 0.2819 H 0 0 0 0 0 0 -2.7406 4.1239 -0.8668 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03815015 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -140.023 > 0.000139073 > 1 $$$$ ZINC03815014 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.6137 0.8128 -2.4393 C 0 0 0 0 0 0 -3.4001 0.3659 -1.2179 C 0 0 0 0 0 0 -4.7999 0.5392 -1.1988 C 0 0 0 0 0 0 -5.5700 0.1409 -0.0896 C 0 0 0 0 0 0 -4.9142 -0.4429 1.0204 C 0 0 0 0 0 0 -3.5179 -0.6194 1.0099 C 0 0 0 0 0 0 -2.7513 -0.2181 -0.1054 C 0 0 0 0 0 0 -1.4145 -0.3797 -0.1281 N 0 0 0 0 0 0 -0.5700 -0.9647 0.8997 C 0 0 0 0 0 0 0.9131 -0.8836 0.5680 C 0 0 0 0 0 0 1.5830 -2.0682 0.2319 C 0 0 0 0 0 0 2.8837 -2.1282 -0.0726 N 0 0 0 0 0 0 3.6133 -1.0011 -0.0566 C 0 0 0 0 0 0 3.0554 0.2435 0.2749 C 0 0 0 0 0 0 1.6635 0.3179 0.6003 C 0 0 0 0 0 0 0.9707 1.6295 0.9747 C 0 0 0 0 0 0 3.9671 1.3301 0.2443 C 0 0 0 0 0 0 5.2504 1.1802 -0.0791 N 0 0 0 0 0 0 5.6341 -0.0437 -0.3636 C 0 0 0 0 0 0 4.9096 -1.1350 -0.3781 N 0 0 0 0 0 0 6.9486 -0.1961 -0.6853 N 0 0 0 0 0 0 3.6676 2.6044 0.5235 N 0 0 0 0 0 0 -6.9291 0.3520 -0.1661 O 0 0 0 0 0 0 -7.7325 -0.0490 0.9339 C 0 0 0 0 0 0 -2.1017 -0.0368 -2.8919 H 0 0 0 0 0 0 -3.2651 1.2530 -3.1945 H 0 0 0 0 0 0 -1.8711 1.5606 -2.1599 H 0 0 0 0 0 0 -5.3014 0.9843 -2.0453 H 0 0 0 0 0 0 -5.4585 -0.7652 1.8939 H 0 0 0 0 0 0 -3.0503 -1.0691 1.8720 H 0 0 0 0 0 0 -0.9494 -0.1179 -0.9850 H 0 0 0 0 0 0 -0.8574 -2.0093 1.0317 H 0 0 0 0 0 0 -0.7509 -0.4788 1.8596 H 0 0 0 0 0 0 1.0535 -3.0091 0.1973 H 0 0 0 0 0 0 1.0526 2.3488 0.1595 H 0 0 0 0 0 0 -0.0926 1.5287 1.1792 H 0 0 0 0 0 0 1.4141 2.0506 1.8768 H 0 0 0 0 0 0 7.4692 0.6361 -0.9061 H 0 0 0 0 0 0 7.2171 -1.0682 -1.1109 H 0 0 0 0 0 0 4.4371 3.2528 0.5969 H 0 0 0 0 0 0 2.8194 2.8477 1.0046 H 0 0 0 0 0 0 -7.4585 0.4866 1.8438 H 0 0 0 0 0 0 -8.7763 0.1797 0.7190 H 0 0 0 0 0 0 -7.6601 -1.1231 1.1098 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03815014 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -148.163 > 4.09802e-05 > 1 $$$$ ZINC03815008 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.6497 2.4001 -1.8174 C 0 0 0 0 0 0 -3.5968 1.4826 -1.0580 C 0 0 0 0 0 0 -4.9714 1.7892 -1.0513 C 0 0 0 0 0 0 -5.8748 0.9670 -0.3610 C 0 0 0 0 0 0 -5.4086 -0.1669 0.3254 C 0 0 0 0 0 0 -4.0299 -0.5003 0.3346 C 0 0 0 0 0 0 -3.1163 0.3403 -0.3672 C 0 0 0 0 0 0 -1.7843 0.1078 -0.4152 N 0 0 0 0 0 0 -0.9963 -0.9478 0.1986 C 0 0 0 0 0 0 0.4970 -0.7905 -0.0503 C 0 0 0 0 0 0 1.1192 -1.6858 -0.9308 C 0 0 0 0 0 0 2.4231 -1.6535 -1.2278 N 0 0 0 0 0 0 3.2026 -0.7236 -0.6531 C 0 0 0 0 0 0 2.6951 0.2182 0.2555 C 0 0 0 0 0 0 1.3001 0.1949 0.5749 C 0 0 0 0 0 0 0.6575 1.1824 1.5508 C 0 0 0 0 0 0 3.6565 1.1249 0.7711 C 0 0 0 0 0 0 4.9391 1.0900 0.4137 N 0 0 0 0 0 0 5.2724 0.1532 -0.4451 C 0 0 0 0 0 0 4.4991 -0.7463 -1.0010 N 0 0 0 0 0 0 6.5859 0.1135 -0.8029 N 0 0 0 0 0 0 3.4093 2.1017 1.6522 N 0 0 0 0 0 0 -3.5475 -1.6119 0.9992 O 0 0 0 0 0 0 -4.4613 -2.4651 1.6718 C 0 0 0 0 0 0 -2.1444 1.8505 -2.6121 H 0 0 0 0 0 0 -3.1813 3.2346 -2.2749 H 0 0 0 0 0 0 -1.8980 2.8127 -1.1439 H 0 0 0 0 0 0 -5.3412 2.6579 -1.5764 H 0 0 0 0 0 0 -6.9286 1.2053 -0.3580 H 0 0 0 0 0 0 -6.1402 -0.7685 0.8406 H 0 0 0 0 0 0 -1.2617 0.7396 -1.0001 H 0 0 0 0 0 0 -1.3313 -1.9085 -0.1965 H 0 0 0 0 0 0 -1.1780 -0.9813 1.2736 H 0 0 0 0 0 0 0.5468 -2.4560 -1.4269 H 0 0 0 0 0 0 0.8027 2.2066 1.2067 H 0 0 0 0 0 0 -0.4164 1.0565 1.6685 H 0 0 0 0 0 0 1.0871 1.0688 2.5458 H 0 0 0 0 0 0 7.1488 0.9174 -0.5808 H 0 0 0 0 0 0 6.8234 -0.4426 -1.6078 H 0 0 0 0 0 0 4.2110 2.5700 2.0468 H 0 0 0 0 0 0 2.5735 2.0890 2.2105 H 0 0 0 0 0 0 -3.9126 -3.2913 2.1236 H 0 0 0 0 0 0 -4.9820 -1.9399 2.4736 H 0 0 0 0 0 0 -5.1901 -2.8934 0.9824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03815008 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -140.81 > 6.06471e-05 > 1 $$$$ ZINC03814998 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.9875 -2.7888 0.8149 C 0 0 0 0 0 0 -4.5905 -2.5551 0.7140 O 0 0 0 0 0 0 -4.1578 -1.2761 0.4330 C 0 0 0 0 0 0 -2.7653 -1.0866 0.3369 C 0 0 0 0 0 0 -2.2213 0.1811 0.0540 C 0 0 0 0 0 0 -3.0907 1.2761 -0.1357 C 0 0 0 0 0 0 -4.4876 1.1177 -0.0460 C 0 0 0 0 0 0 -5.0176 -0.1657 0.2398 C 0 0 0 0 0 0 -5.2522 2.2478 -0.2470 O 0 0 0 0 0 0 -6.6651 2.1302 -0.1666 C 0 0 0 0 0 0 -0.8839 0.3161 -0.0284 N 0 0 0 0 0 0 -0.1096 1.5151 -0.3070 C 0 0 0 0 0 0 1.3946 1.2733 -0.3196 C 0 0 0 0 0 0 2.2813 2.3030 -0.6915 C 0 0 0 0 0 0 3.6149 2.1392 -0.7191 N 0 0 0 0 0 0 4.0936 0.9221 -0.3698 C 0 0 0 0 0 0 3.1780 -0.1174 0.0075 C 0 0 0 0 0 0 1.8333 0.0494 0.0368 N 0 0 0 0 0 0 3.8004 -1.3344 0.3507 C 0 0 0 0 0 0 5.1160 -1.5443 0.3471 N 0 0 0 0 0 0 5.8399 -0.4913 -0.0259 C 0 0 0 0 0 0 5.4207 0.7177 -0.3814 N 0 0 0 0 0 0 7.1537 -0.6695 -0.0418 N 0 0 0 0 0 0 3.0595 -2.3884 0.7235 N 0 0 0 0 0 0 -6.4323 -2.2049 1.6218 H 0 0 0 0 0 0 -6.4985 -2.5620 -0.1218 H 0 0 0 0 0 0 -6.1604 -3.8418 1.0371 H 0 0 0 0 0 0 -2.1157 -1.9367 0.4845 H 0 0 0 0 0 0 -2.7012 2.2586 -0.3536 H 0 0 0 0 0 0 -6.0840 -0.2985 0.3110 H 0 0 0 0 0 0 -7.0515 1.4419 -0.9193 H 0 0 0 0 0 0 -6.9821 1.8006 0.8238 H 0 0 0 0 0 0 -7.1177 3.1048 -0.3491 H 0 0 0 0 0 0 -0.2898 -0.4921 0.1192 H 0 0 0 0 0 0 -0.4078 1.9186 -1.2757 H 0 0 0 0 0 0 -0.3344 2.2728 0.4450 H 0 0 0 0 0 0 1.9161 3.2793 -0.9742 H 0 0 0 0 0 0 7.7653 0.0753 -0.3337 H 0 0 0 0 0 0 7.5529 -1.5641 0.1905 H 0 0 0 0 0 0 3.5035 -3.1852 1.1499 H 0 0 0 0 0 0 2.0782 -2.2341 0.9007 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814998 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -42.7716 > 0.000124455 > 1 $$$$ ZINC03814981 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 7.0642 -2.0761 -0.2784 C 0 0 0 0 0 0 6.5182 -0.7695 -0.1867 O 0 0 0 0 0 0 5.1603 -0.6353 0.0186 C 0 0 0 0 0 0 4.2730 -1.7345 0.1349 C 0 0 0 0 0 0 2.8977 -1.5264 0.3429 C 0 0 0 0 0 0 2.3887 -0.2180 0.4386 C 0 0 0 0 0 0 3.2642 0.8801 0.3236 C 0 0 0 0 0 0 4.6522 0.6813 0.1137 C 0 0 0 0 0 0 5.5607 1.7128 -0.0081 O 0 0 0 0 0 0 5.0908 3.0475 0.0991 C 0 0 0 0 0 0 0.9052 0.0094 0.6554 C 0 0 0 0 0 0 0.1480 0.1538 -0.6727 C 0 0 0 0 0 0 -1.3371 0.3846 -0.4658 C 0 0 0 0 0 0 -2.2302 -0.6906 -0.3476 C 0 0 0 0 0 0 -3.5962 -0.4094 -0.1525 C 0 0 0 0 0 0 -4.5745 -1.4085 -0.0219 C 0 0 0 0 0 0 -5.8622 -1.1128 0.1485 N 0 0 0 0 0 0 -6.1528 0.1728 0.1960 C 0 0 0 0 0 0 -5.3356 1.1979 0.0868 N 0 0 0 0 0 0 -4.0348 0.9135 -0.0898 C 0 0 0 0 0 0 -3.1701 1.9397 -0.2058 N 0 0 0 0 0 0 -1.8649 1.6827 -0.3885 C 0 0 0 0 0 0 -7.4672 0.4775 0.3810 N 0 0 0 0 0 0 -4.3022 -2.7202 -0.0603 N 0 0 0 0 0 0 6.9024 -2.6414 0.6403 H 0 0 0 0 0 0 6.6445 -2.6253 -1.1222 H 0 0 0 0 0 0 8.1404 -2.0044 -0.4353 H 0 0 0 0 0 0 4.6245 -2.7519 0.0672 H 0 0 0 0 0 0 2.2373 -2.3773 0.4274 H 0 0 0 0 0 0 2.8489 1.8728 0.3980 H 0 0 0 0 0 0 4.3709 3.2810 -0.6864 H 0 0 0 0 0 0 4.6388 3.2342 1.0741 H 0 0 0 0 0 0 5.9310 3.7330 -0.0106 H 0 0 0 0 0 0 0.4974 -0.8207 1.2340 H 0 0 0 0 0 0 0.7678 0.9022 1.2673 H 0 0 0 0 0 0 0.5624 0.9828 -1.2489 H 0 0 0 0 0 0 0.2901 -0.7396 -1.2826 H 0 0 0 0 0 0 -1.8720 -1.7071 -0.4080 H 0 0 0 0 0 0 -1.2220 2.5467 -0.4736 H 0 0 0 0 0 0 -7.7460 1.4296 0.2085 H 0 0 0 0 0 0 -8.1369 -0.2606 0.2419 H 0 0 0 0 0 0 -5.0586 -3.3553 0.1481 H 0 0 0 0 0 0 -3.3694 -3.0821 0.0380 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814981 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -152.559 > 0.00011589 > 1 $$$$ ZINC03814975 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.1647 -2.3342 -0.4698 C 0 0 0 0 0 0 -1.2938 -1.1153 0.4427 C 0 0 0 0 0 0 -0.5412 -1.0640 1.6420 C 0 0 0 0 0 0 -0.7722 0.0106 2.5111 C 0 0 0 0 0 0 -1.6341 1.0022 2.2639 N 0 0 0 0 0 0 -2.3165 1.0008 1.1072 C 0 0 0 0 0 0 -2.1683 -0.0190 0.1560 C 0 0 0 0 0 0 -2.9268 0.1580 -1.0289 C 0 0 0 0 0 0 -3.7497 1.1905 -1.2058 N 0 0 0 0 0 0 -3.8141 2.0511 -0.2149 C 0 0 0 0 0 0 -3.1479 2.0370 0.9134 N 0 0 0 0 0 0 -4.6631 3.1013 -0.3925 N 0 0 0 0 0 0 -2.8868 -0.6421 -2.1009 N 0 0 0 0 0 0 0.4982 -2.1090 2.0527 C 0 0 0 0 0 0 1.5873 -2.3547 1.1000 N 0 0 0 0 0 0 1.9741 -3.7587 0.9808 C 0 0 0 0 0 0 2.2387 -1.3848 0.4081 C 0 0 0 0 0 0 2.3871 -0.0826 0.9356 C 0 0 0 0 0 0 3.0524 0.9231 0.2087 C 0 0 0 0 0 0 3.5940 0.6443 -1.0690 C 0 0 0 0 0 0 3.4574 -0.6556 -1.5905 C 0 0 0 0 0 0 2.7907 -1.6596 -0.8633 C 0 0 0 0 0 0 4.2565 1.5646 -1.8505 O 0 0 0 0 0 0 4.3823 2.8915 -1.3601 C 0 0 0 0 0 0 -0.5500 -2.1004 -1.3390 H 0 0 0 0 0 0 -0.7143 -3.1873 0.0313 H 0 0 0 0 0 0 -2.1420 -2.6903 -0.7938 H 0 0 0 0 0 0 -0.2366 0.0873 3.4457 H 0 0 0 0 0 0 -5.0261 3.2584 -1.3177 H 0 0 0 0 0 0 -4.5838 3.8752 0.2464 H 0 0 0 0 0 0 -3.3407 -0.2891 -2.9296 H 0 0 0 0 0 0 -2.0756 -1.2175 -2.2515 H 0 0 0 0 0 0 0.9487 -1.8190 3.0033 H 0 0 0 0 0 0 -0.0409 -3.0352 2.2579 H 0 0 0 0 0 0 1.4625 -4.2301 0.1413 H 0 0 0 0 0 0 3.0494 -3.8534 0.8213 H 0 0 0 0 0 0 1.7345 -4.3212 1.8841 H 0 0 0 0 0 0 1.9973 0.1609 1.9109 H 0 0 0 0 0 0 3.1338 1.9007 0.6573 H 0 0 0 0 0 0 3.8667 -0.8827 -2.5636 H 0 0 0 0 0 0 2.6962 -2.6393 -1.3055 H 0 0 0 0 0 0 3.4064 3.3509 -1.1974 H 0 0 0 0 0 0 4.9556 2.9207 -0.4325 H 0 0 0 0 0 0 4.9131 3.4975 -2.0942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814975 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -142.146 > 6.29648e-05 > 1 $$$$ ZINC03814974 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.0147 -2.7107 -0.7124 C 0 0 0 0 0 0 1.8541 -1.3110 -0.1151 C 0 0 0 0 0 0 0.6072 -0.9285 0.4405 C 0 0 0 0 0 0 0.5136 0.3574 0.9988 C 0 0 0 0 0 0 1.5198 1.2394 1.0209 N 0 0 0 0 0 0 2.7016 0.8998 0.4864 C 0 0 0 0 0 0 2.9234 -0.3598 -0.0910 C 0 0 0 0 0 0 4.2298 -0.5517 -0.6112 C 0 0 0 0 0 0 5.1693 0.3906 -0.5576 N 0 0 0 0 0 0 4.8209 1.5194 0.0172 C 0 0 0 0 0 0 3.6609 1.8377 0.5352 N 0 0 0 0 0 0 5.7857 2.4785 0.0800 N 0 0 0 0 0 0 4.6744 -1.6635 -1.2096 N 0 0 0 0 0 0 -0.6026 -1.8693 0.4523 C 0 0 0 0 0 0 -1.8722 -1.3112 0.9231 N 0 0 0 0 0 0 -2.1669 -1.6150 2.3228 C 0 0 0 0 0 0 -2.7092 -0.5688 0.1443 C 0 0 0 0 0 0 -2.2849 -0.0596 -1.1062 C 0 0 0 0 0 0 -3.1508 0.7109 -1.9035 C 0 0 0 0 0 0 -4.4598 0.9856 -1.4695 C 0 0 0 0 0 0 -4.9129 0.4868 -0.2252 C 0 0 0 0 0 0 -4.0322 -0.2822 0.5627 C 0 0 0 0 0 0 -6.1769 0.7014 0.2811 O 0 0 0 0 0 0 -7.0803 1.4886 -0.4810 C 0 0 0 0 0 0 2.2605 -2.6441 -1.7729 H 0 0 0 0 0 0 2.8027 -3.2551 -0.1922 H 0 0 0 0 0 0 1.1288 -3.3368 -0.6428 H 0 0 0 0 0 0 -0.4039 0.7090 1.4465 H 0 0 0 0 0 0 6.5955 2.3571 -0.5046 H 0 0 0 0 0 0 5.4871 3.4112 0.3139 H 0 0 0 0 0 0 4.1902 -2.5380 -1.1084 H 0 0 0 0 0 0 5.6629 -1.7105 -1.4063 H 0 0 0 0 0 0 -0.3463 -2.7454 1.0501 H 0 0 0 0 0 0 -0.7647 -2.2464 -0.5584 H 0 0 0 0 0 0 -2.9309 -2.3904 2.3930 H 0 0 0 0 0 0 -1.2841 -1.9622 2.8615 H 0 0 0 0 0 0 -2.5272 -0.7275 2.8450 H 0 0 0 0 0 0 -1.2851 -0.2363 -1.4722 H 0 0 0 0 0 0 -2.8059 1.0959 -2.8516 H 0 0 0 0 0 0 -5.0943 1.5805 -2.1084 H 0 0 0 0 0 0 -4.4080 -0.6558 1.5022 H 0 0 0 0 0 0 -7.2895 1.0308 -1.4487 H 0 0 0 0 0 0 -6.6983 2.4991 -0.6330 H 0 0 0 0 0 0 -8.0256 1.5714 0.0552 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814974 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -133.667 > 7.07002e-05 > 1 $$$$ ZINC03814963 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 6.0170 2.4940 1.3955 C 0 0 0 0 0 0 4.6955 2.1930 0.9719 O 0 0 0 0 0 0 4.4310 0.9168 0.5259 C 0 0 0 0 0 0 5.3831 -0.1282 0.4835 C 0 0 0 0 0 0 5.0235 -1.4015 0.0032 C 0 0 0 0 0 0 3.7033 -1.6652 -0.4393 C 0 0 0 0 0 0 2.7460 -0.6247 -0.3815 C 0 0 0 0 0 0 3.1209 0.6537 0.0868 C 0 0 0 0 0 0 1.3185 -0.8625 -0.8495 C 0 0 0 0 0 0 0.3175 -0.1969 -0.0248 N 0 0 0 0 0 0 -1.0109 -0.1624 -0.2296 C 0 0 0 0 0 0 -1.8410 0.4868 0.6956 C 0 0 0 0 0 0 -3.2269 0.5065 0.4613 C 0 0 0 0 0 0 -4.1387 1.1295 1.3255 C 0 0 0 0 0 0 -5.4461 1.1464 1.0710 N 0 0 0 0 0 0 -5.8226 0.5329 -0.0340 C 0 0 0 0 0 0 -5.0698 -0.0837 -0.9196 N 0 0 0 0 0 0 -3.7492 -0.1042 -0.6776 C 0 0 0 0 0 0 -2.9542 -0.7270 -1.5662 N 0 0 0 0 0 0 -1.6298 -0.7557 -1.3478 C 0 0 0 0 0 0 -7.1599 0.5394 -0.2912 N 0 0 0 0 0 0 -3.7807 1.7529 2.4564 N 0 0 0 0 0 0 3.2963 -2.8887 -0.9302 O 0 0 0 0 0 0 4.2426 -3.9460 -0.9872 C 0 0 0 0 0 0 6.0664 3.5380 1.7046 H 0 0 0 0 0 0 6.3104 1.8831 2.2502 H 0 0 0 0 0 0 6.7362 2.3555 0.5870 H 0 0 0 0 0 0 6.4007 0.0216 0.8087 H 0 0 0 0 0 0 5.7878 -2.1623 -0.0166 H 0 0 0 0 0 0 2.3969 1.4548 0.1028 H 0 0 0 0 0 0 1.2414 -0.5127 -1.8800 H 0 0 0 0 0 0 1.1031 -1.9318 -0.8587 H 0 0 0 0 0 0 0.6855 0.1866 0.8349 H 0 0 0 0 0 0 -1.4218 0.9649 1.5671 H 0 0 0 0 0 0 -1.0523 -1.2727 -2.0994 H 0 0 0 0 0 0 -7.4508 0.2719 -1.2173 H 0 0 0 0 0 0 -7.7288 1.1831 0.2331 H 0 0 0 0 0 0 -2.8793 1.6247 2.8836 H 0 0 0 0 0 0 -4.5229 2.0768 3.0591 H 0 0 0 0 0 0 4.6194 -4.1981 0.0050 H 0 0 0 0 0 0 3.7620 -4.8364 -1.3921 H 0 0 0 0 0 0 5.0794 -3.6977 -1.6414 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814963 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -170.476 > 0.000128971 > 1 $$$$ ZINC03814924 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -4.3614 3.0204 0.4921 C 0 0 0 0 0 0 -4.5341 1.6520 1.1419 C 0 0 0 0 0 0 -5.3754 1.5208 2.0293 O 0 0 0 0 0 0 -3.6652 0.5387 0.6620 C 0 0 0 0 0 0 -3.7856 -0.7368 1.2547 C 0 0 0 0 0 0 -2.9781 -1.8091 0.8282 C 0 0 0 0 0 0 -2.0255 -1.6373 -0.2031 C 0 0 0 0 0 0 -1.9135 -0.3585 -0.7986 C 0 0 0 0 0 0 -2.7188 0.7160 -0.3729 C 0 0 0 0 0 0 -1.2425 -2.6731 -0.6066 N 0 0 0 0 0 0 -1.6063 -4.0680 -0.3655 C 0 0 0 0 0 0 0.0482 -2.4892 -1.2835 C 0 0 0 0 0 0 1.0257 -1.5623 -0.5693 C 0 0 0 0 0 0 1.2215 -1.6535 0.8222 C 0 0 0 0 0 0 2.1118 -0.7564 1.4448 C 0 0 0 0 0 0 2.7845 0.2051 0.6648 C 0 0 0 0 0 0 2.5190 0.2080 -0.7369 C 0 0 0 0 0 0 1.6559 -0.6513 -1.3372 N 0 0 0 0 0 0 3.2239 1.1929 -1.4649 C 0 0 0 0 0 0 4.0610 2.0742 -0.8933 N 0 0 0 0 0 0 4.2084 1.9581 0.4173 C 0 0 0 0 0 0 3.6375 1.0855 1.2292 N 0 0 0 0 0 0 5.0500 2.8408 1.0061 N 0 0 0 0 0 0 3.0660 1.2961 -2.7912 N 0 0 0 0 0 0 -3.3430 3.3813 0.6325 H 0 0 0 0 0 0 -4.5777 2.9643 -0.5742 H 0 0 0 0 0 0 -5.0455 3.7383 0.9442 H 0 0 0 0 0 0 -4.5010 -0.8989 2.0492 H 0 0 0 0 0 0 -3.0971 -2.7615 1.3217 H 0 0 0 0 0 0 -1.2075 -0.1782 -1.5955 H 0 0 0 0 0 0 -2.5911 1.6718 -0.8583 H 0 0 0 0 0 0 -1.3101 -4.3724 0.6391 H 0 0 0 0 0 0 -2.6832 -4.2128 -0.4646 H 0 0 0 0 0 0 -1.1316 -4.7436 -1.0782 H 0 0 0 0 0 0 0.5575 -3.4446 -1.4122 H 0 0 0 0 0 0 -0.1354 -2.1147 -2.2916 H 0 0 0 0 0 0 0.6727 -2.3876 1.3935 H 0 0 0 0 0 0 2.2773 -0.7900 2.5108 H 0 0 0 0 0 0 5.6741 3.3453 0.3987 H 0 0 0 0 0 0 5.3551 2.6209 1.9393 H 0 0 0 0 0 0 2.2985 0.7554 -3.1655 H 0 0 0 0 0 0 3.3008 2.1648 -3.2403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814924 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -74.3219 > 7.61441e-05 > 1 $$$$ ZINC03814949 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.2875 -0.4794 1.8036 C 0 0 0 0 0 0 -1.9918 0.1426 0.5963 C 0 0 0 0 0 0 -1.2575 0.9684 -0.2907 C 0 0 0 0 0 0 -1.9439 1.5528 -1.3643 C 0 0 0 0 0 0 -3.2460 1.3672 -1.6063 N 0 0 0 0 0 0 -3.9577 0.5738 -0.7897 C 0 0 0 0 0 0 -3.3804 -0.0654 0.3183 C 0 0 0 0 0 0 -4.2728 -0.8719 1.0706 C 0 0 0 0 0 0 -5.5603 -1.0025 0.7552 N 0 0 0 0 0 0 -5.9627 -0.3444 -0.3083 C 0 0 0 0 0 0 -5.2570 0.4300 -1.0948 N 0 0 0 0 0 0 -7.2776 -0.4857 -0.6338 N 0 0 0 0 0 0 -3.9482 -1.5879 2.1539 N 0 0 0 0 0 0 0.2236 1.2798 -0.1278 C 0 0 0 0 0 0 1.0808 0.1354 -0.3919 N 0 0 0 0 0 0 2.4200 0.0689 -0.2473 C 0 0 0 0 0 0 3.1728 1.1562 0.2462 C 0 0 0 0 0 0 4.5711 1.0655 0.3906 C 0 0 0 0 0 0 5.2232 -0.1411 0.0323 C 0 0 0 0 0 0 4.4823 -1.2425 -0.4649 C 0 0 0 0 0 0 3.0853 -1.1218 -0.5984 C 0 0 0 0 0 0 5.0372 -2.4496 -0.8349 O 0 0 0 0 0 0 6.4445 -2.6072 -0.7285 C 0 0 0 0 0 0 5.2159 2.1816 0.8811 O 0 0 0 0 0 0 6.6271 2.1350 1.0320 C 0 0 0 0 0 0 -1.7933 -0.1982 2.7276 H 0 0 0 0 0 0 -1.2685 -1.5654 1.7154 H 0 0 0 0 0 0 -0.2538 -0.1640 1.9250 H 0 0 0 0 0 0 -1.4286 2.1958 -2.0627 H 0 0 0 0 0 0 -7.8861 -0.8742 0.0671 H 0 0 0 0 0 0 -7.6551 0.1675 -1.3005 H 0 0 0 0 0 0 -2.9886 -1.7966 2.3686 H 0 0 0 0 0 0 -4.6438 -2.2288 2.5048 H 0 0 0 0 0 0 0.5038 2.0857 -0.8087 H 0 0 0 0 0 0 0.4008 1.6627 0.8783 H 0 0 0 0 0 0 0.6268 -0.6635 -0.8125 H 0 0 0 0 0 0 2.6914 2.0817 0.5224 H 0 0 0 0 0 0 6.2918 -0.2218 0.1392 H 0 0 0 0 0 0 2.5285 -1.9658 -0.9779 H 0 0 0 0 0 0 6.7204 -3.6069 -1.0638 H 0 0 0 0 0 0 6.9748 -1.8910 -1.3577 H 0 0 0 0 0 0 6.7805 -2.5020 0.3039 H 0 0 0 0 0 0 6.9272 1.3604 1.7391 H 0 0 0 0 0 0 7.1252 1.9668 0.0762 H 0 0 0 0 0 0 6.9784 3.0902 1.4222 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814949 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -125.783 > 6.31591e-05 > 1 $$$$ ZINC03814948 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.0180 -0.1010 1.9168 C 0 0 0 0 0 0 1.6948 -0.4099 0.5801 C 0 0 0 0 0 0 0.9267 -0.9433 -0.4843 C 0 0 0 0 0 0 1.5828 -1.2286 -1.6896 C 0 0 0 0 0 0 2.8875 -1.0192 -1.8962 N 0 0 0 0 0 0 3.6330 -0.5054 -0.9047 C 0 0 0 0 0 0 3.0893 -0.1844 0.3486 C 0 0 0 0 0 0 4.0162 0.3517 1.2791 C 0 0 0 0 0 0 5.3026 0.5345 0.9853 N 0 0 0 0 0 0 5.6725 0.1824 -0.2251 C 0 0 0 0 0 0 4.9324 -0.3160 -1.1842 N 0 0 0 0 0 0 6.9898 0.3622 -0.5209 N 0 0 0 0 0 0 3.7295 0.7354 2.5292 N 0 0 0 0 0 0 -0.5625 -1.2433 -0.3873 C 0 0 0 0 0 0 -1.3846 -0.0469 -0.3377 N 0 0 0 0 0 0 -2.7195 0.0422 -0.1896 C 0 0 0 0 0 0 -3.5294 -1.1001 -0.0094 C 0 0 0 0 0 0 -4.9244 -0.9833 0.1434 C 0 0 0 0 0 0 -5.5070 0.3064 0.1136 C 0 0 0 0 0 0 -4.7036 1.4490 -0.0657 C 0 0 0 0 0 0 -3.3010 1.3289 -0.2193 C 0 0 0 0 0 0 -2.4493 2.4024 -0.3979 O 0 0 0 0 0 0 -3.0117 3.7045 -0.4569 C 0 0 0 0 0 0 -5.6348 -2.1518 0.3143 O 0 0 0 0 0 0 -7.0447 -2.0656 0.4604 C 0 0 0 0 0 0 1.0974 0.9620 2.1454 H 0 0 0 0 0 0 -0.0434 -0.3362 1.9425 H 0 0 0 0 0 0 1.4742 -0.6815 2.7184 H 0 0 0 0 0 0 1.0391 -1.6384 -2.5282 H 0 0 0 0 0 0 7.5251 0.9478 0.0978 H 0 0 0 0 0 0 7.2508 0.3090 -1.4918 H 0 0 0 0 0 0 4.4927 1.0077 3.1299 H 0 0 0 0 0 0 2.8468 0.5294 2.9634 H 0 0 0 0 0 0 -0.8713 -1.8395 -1.2478 H 0 0 0 0 0 0 -0.7480 -1.8641 0.4904 H 0 0 0 0 0 0 -0.9319 0.8443 -0.5025 H 0 0 0 0 0 0 -3.0921 -2.0862 0.0134 H 0 0 0 0 0 0 -6.5707 0.4481 0.2263 H 0 0 0 0 0 0 -5.1914 2.4106 -0.0814 H 0 0 0 0 0 0 -2.2158 4.4328 -0.6121 H 0 0 0 0 0 0 -3.7115 3.7995 -1.2882 H 0 0 0 0 0 0 -3.5172 3.9630 0.4745 H 0 0 0 0 0 0 -7.4556 -3.0679 0.5804 H 0 0 0 0 0 0 -7.3193 -1.4891 1.3448 H 0 0 0 0 0 0 -7.5105 -1.6220 -0.4206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814948 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -136.253 > 7.4529e-05 > 1 $$$$ ZINC03814862 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.5298 3.1620 -0.9694 C 0 0 0 0 0 0 -0.5058 1.7811 -1.4429 N 0 0 0 0 0 0 -1.8239 1.2666 -1.8218 C 0 0 0 0 0 0 -2.5034 0.4606 -0.7246 C 0 0 0 0 0 0 -2.1757 -0.9023 -0.5698 C 0 0 0 0 0 0 -2.7686 -1.6870 0.4354 C 0 0 0 0 0 0 -3.7130 -1.0831 1.2980 C 0 0 0 0 0 0 -4.0470 0.2767 1.1503 C 0 0 0 0 0 0 -3.4461 1.0665 0.1387 C 0 0 0 0 0 0 -3.7306 2.4032 -0.0532 O 0 0 0 0 0 0 -4.6499 3.0330 0.8265 C 0 0 0 0 0 0 -2.3810 -3.0068 0.5072 O 0 0 0 0 0 0 -2.9400 -3.8144 1.5323 C 0 0 0 0 0 0 0.5623 0.9748 -1.2576 C 0 0 0 0 0 0 0.8600 -0.0467 -2.1864 C 0 0 0 0 0 0 1.9666 -0.8924 -1.9891 C 0 0 0 0 0 0 2.7981 -0.7426 -0.8644 C 0 0 0 0 0 0 2.4985 0.2777 0.0691 C 0 0 0 0 0 0 1.3944 1.1340 -0.1289 C 0 0 0 0 0 0 3.3593 0.3709 1.1766 C 0 0 0 0 0 0 4.4052 -0.4493 1.3347 N 0 0 0 0 0 0 4.5858 -1.3535 0.3868 C 0 0 0 0 0 0 3.8523 -1.5599 -0.6891 N 0 0 0 0 0 0 5.6501 -2.1828 0.5448 N 0 0 0 0 0 0 3.1953 1.2756 2.1509 N 0 0 0 0 0 0 -0.9267 3.2090 0.0455 H 0 0 0 0 0 0 0.4694 3.5996 -0.9723 H 0 0 0 0 0 0 -1.1580 3.7862 -1.6059 H 0 0 0 0 0 0 -1.7431 0.6422 -2.7110 H 0 0 0 0 0 0 -2.4782 2.0862 -2.1216 H 0 0 0 0 0 0 -1.4507 -1.3568 -1.2275 H 0 0 0 0 0 0 -4.1973 -1.6415 2.0836 H 0 0 0 0 0 0 -4.7723 0.6903 1.8329 H 0 0 0 0 0 0 -5.6398 2.5796 0.7600 H 0 0 0 0 0 0 -4.3021 2.9968 1.8597 H 0 0 0 0 0 0 -4.7497 4.0825 0.5498 H 0 0 0 0 0 0 -4.0227 -3.8970 1.4285 H 0 0 0 0 0 0 -2.5250 -4.8199 1.4643 H 0 0 0 0 0 0 -2.6993 -3.4248 2.5224 H 0 0 0 0 0 0 0.2518 -0.1822 -3.0670 H 0 0 0 0 0 0 2.1940 -1.6678 -2.7027 H 0 0 0 0 0 0 1.1768 1.9016 0.5952 H 0 0 0 0 0 0 6.0903 -2.1986 1.4493 H 0 0 0 0 0 0 5.6783 -3.0081 -0.0298 H 0 0 0 0 0 0 2.3171 1.7537 2.2609 H 0 0 0 0 0 0 3.7693 1.1790 2.9739 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 14 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814862 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -135.845 > 8.05672e-05 > 1 $$$$ ZINC03814856 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -6.9546 2.2297 -0.6790 C 0 0 0 0 0 0 -5.5380 2.1381 -0.6440 O 0 0 0 0 0 0 -4.9714 0.9739 -0.1719 C 0 0 0 0 0 0 -5.7102 -0.1442 0.2837 C 0 0 0 0 0 0 -5.0478 -1.2963 0.7492 C 0 0 0 0 0 0 -3.6332 -1.3569 0.7707 C 0 0 0 0 0 0 -2.8955 -0.2406 0.3186 C 0 0 0 0 0 0 -3.5646 0.9114 -0.1492 C 0 0 0 0 0 0 -1.5525 -0.3261 0.3492 N 0 0 0 0 0 0 -0.5845 0.5816 -0.2516 C 0 0 0 0 0 0 0.8733 0.2928 0.1061 C 0 0 0 0 0 0 1.1746 -0.3112 1.3424 C 0 0 0 0 0 0 2.5052 -0.5798 1.6923 C 0 0 0 0 0 0 3.5644 -0.2459 0.8320 C 0 0 0 0 0 0 3.2856 0.3855 -0.4114 C 0 0 0 0 0 0 1.9285 0.6623 -0.7693 C 0 0 0 0 0 0 1.5019 1.4592 -2.2543 Cl 0 0 0 0 0 0 4.4413 0.6808 -1.1838 C 0 0 0 0 0 0 5.6811 0.3827 -0.7702 N 0 0 0 0 0 0 5.7875 -0.2085 0.4024 C 0 0 0 0 0 0 4.8185 -0.5334 1.2282 N 0 0 0 0 0 0 7.0458 -0.5124 0.8126 N 0 0 0 0 0 0 4.4348 1.2750 -2.3829 N 0 0 0 0 0 0 -2.9137 -2.4530 1.2080 O 0 0 0 0 0 0 -3.6319 -3.5874 1.6694 C 0 0 0 0 0 0 -7.3875 1.4692 -1.3303 H 0 0 0 0 0 0 -7.3848 2.1397 0.3194 H 0 0 0 0 0 0 -7.2421 3.2039 -1.0744 H 0 0 0 0 0 0 -6.7892 -0.1447 0.2859 H 0 0 0 0 0 0 -5.6522 -2.1239 1.0848 H 0 0 0 0 0 0 -3.0094 1.7682 -0.4981 H 0 0 0 0 0 0 -1.2269 -1.2547 0.5866 H 0 0 0 0 0 0 -0.7271 0.5289 -1.3312 H 0 0 0 0 0 0 -0.8043 1.6064 0.0505 H 0 0 0 0 0 0 0.3839 -0.5657 2.0335 H 0 0 0 0 0 0 2.7338 -1.0480 2.6379 H 0 0 0 0 0 0 7.8059 -0.0784 0.3158 H 0 0 0 0 0 0 7.1677 -0.7474 1.7831 H 0 0 0 0 0 0 3.5697 1.5307 -2.8390 H 0 0 0 0 0 0 5.2979 1.4119 -2.8846 H 0 0 0 0 0 0 -4.2579 -4.0102 0.8825 H 0 0 0 0 0 0 -2.9261 -4.3586 1.9780 H 0 0 0 0 0 0 -4.2509 -3.3431 2.5337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814856 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -100.029 > 7.35155e-05 > 1 $$$$ ZINC03814851 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 6.0881 2.0423 -1.9615 C 0 0 0 0 0 0 4.7885 1.4889 -1.8174 O 0 0 0 0 0 0 4.5495 0.6615 -0.7425 C 0 0 0 0 0 0 5.5157 0.3184 0.2317 C 0 0 0 0 0 0 5.1832 -0.5444 1.2930 C 0 0 0 0 0 0 3.8766 -1.0798 1.4118 C 0 0 0 0 0 0 2.9047 -0.7239 0.4470 C 0 0 0 0 0 0 3.2528 0.1298 -0.6231 C 0 0 0 0 0 0 1.4922 -1.2817 0.5396 C 0 0 0 0 0 0 0.4614 -0.3524 0.0983 N 0 0 0 0 0 0 -0.8642 -0.5504 0.0033 C 0 0 0 0 0 0 -1.4234 -1.8101 0.2865 C 0 0 0 0 0 0 -2.8074 -1.9960 0.1827 C 0 0 0 0 0 0 -3.6541 -0.9422 -0.2013 C 0 0 0 0 0 0 -3.1037 0.3359 -0.4915 C 0 0 0 0 0 0 -1.6949 0.5287 -0.3856 C 0 0 0 0 0 0 -0.9186 2.0530 -0.7127 Cl 0 0 0 0 0 0 -4.0605 1.3124 -0.8690 C 0 0 0 0 0 0 -5.3718 1.0443 -0.9404 N 0 0 0 0 0 0 -5.7431 -0.1834 -0.6378 C 0 0 0 0 0 0 -4.9741 -1.1886 -0.2822 N 0 0 0 0 0 0 -7.0734 -0.4462 -0.7064 N 0 0 0 0 0 0 -3.7792 2.5798 -1.1932 N 0 0 0 0 0 0 3.4959 -1.9397 2.4216 O 0 0 0 0 0 0 4.4512 -2.2842 3.4144 C 0 0 0 0 0 0 6.3513 2.6689 -1.1083 H 0 0 0 0 0 0 6.8415 1.2632 -2.0854 H 0 0 0 0 0 0 6.1146 2.6704 -2.8519 H 0 0 0 0 0 0 6.5239 0.6992 0.1852 H 0 0 0 0 0 0 5.9576 -0.7820 2.0050 H 0 0 0 0 0 0 2.5196 0.3806 -1.3755 H 0 0 0 0 0 0 1.4504 -2.1904 -0.0623 H 0 0 0 0 0 0 1.2757 -1.5696 1.5692 H 0 0 0 0 0 0 0.7743 0.5980 -0.0602 H 0 0 0 0 0 0 -0.8040 -2.6420 0.5852 H 0 0 0 0 0 0 -3.2426 -2.9595 0.3998 H 0 0 0 0 0 0 -7.3539 -1.4124 -0.7005 H 0 0 0 0 0 0 -7.6509 0.2281 -1.1806 H 0 0 0 0 0 0 -2.8349 2.9389 -1.1560 H 0 0 0 0 0 0 -4.5238 3.2219 -1.4149 H 0 0 0 0 0 0 4.7998 -1.4035 3.9555 H 0 0 0 0 0 0 3.9895 -2.9540 4.1397 H 0 0 0 0 0 0 5.3054 -2.8065 2.9817 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814851 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -128.399 > 7.69599e-05 > 1 $$$$ ZINC03814997 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.3825 -1.6259 2.7785 C 0 0 0 0 0 0 1.6436 -1.7534 1.3500 N 0 0 0 0 0 0 0.6089 -2.4593 0.5974 C 0 0 0 0 0 0 -0.4156 -1.5351 -0.0436 C 0 0 0 0 0 0 -0.2002 -0.9816 -1.3217 C 0 0 0 0 0 0 -1.0463 -0.1011 -1.8844 N 0 0 0 0 0 0 -2.1355 0.2479 -1.1609 C 0 0 0 0 0 0 -2.3457 -0.3357 0.1333 C 0 0 0 0 0 0 -1.4961 -1.2285 0.6941 N 0 0 0 0 0 0 -3.5110 0.1119 0.7853 C 0 0 0 0 0 0 -4.3649 1.0062 0.2888 N 0 0 0 0 0 0 -4.0427 1.4608 -0.9201 C 0 0 0 0 0 0 -2.9944 1.1454 -1.6721 N 0 0 0 0 0 0 -4.8736 2.3525 -1.4421 N 0 0 0 0 0 0 -3.8204 -0.3571 2.0027 N 0 0 0 0 0 0 2.4597 -0.8836 0.7143 C 0 0 0 0 0 0 3.5426 -1.3961 -0.0285 C 0 0 0 0 0 0 4.4101 -0.5460 -0.7403 C 0 0 0 0 0 0 4.1763 0.8489 -0.7029 C 0 0 0 0 0 0 3.0904 1.3701 0.0256 C 0 0 0 0 0 0 2.2143 0.5135 0.7339 C 0 0 0 0 0 0 1.1184 0.9805 1.4300 O 0 0 0 0 0 0 0.5574 2.2199 1.0256 C 0 0 0 0 0 0 5.4403 -1.1423 -1.4345 O 0 0 0 0 0 0 6.3372 -0.3076 -2.1527 C 0 0 0 0 0 0 2.1664 -1.0487 3.2712 H 0 0 0 0 0 0 0.4319 -1.1191 2.9519 H 0 0 0 0 0 0 1.3402 -2.6070 3.2523 H 0 0 0 0 0 0 1.0809 -3.0571 -0.1833 H 0 0 0 0 0 0 0.0903 -3.1670 1.2459 H 0 0 0 0 0 0 0.6863 -1.2234 -1.8892 H 0 0 0 0 0 0 -4.7255 2.6977 -2.3763 H 0 0 0 0 0 0 -5.7229 2.6005 -0.9616 H 0 0 0 0 0 0 -4.5124 0.1164 2.5596 H 0 0 0 0 0 0 -3.1123 -0.9005 2.4761 H 0 0 0 0 0 0 3.7194 -2.4610 -0.0495 H 0 0 0 0 0 0 4.8136 1.5435 -1.2282 H 0 0 0 0 0 0 2.9458 2.4389 0.0281 H 0 0 0 0 0 0 0.4089 2.2608 -0.0548 H 0 0 0 0 0 0 -0.4189 2.3399 1.4952 H 0 0 0 0 0 0 1.1794 3.0590 1.3383 H 0 0 0 0 0 0 7.0914 -0.9255 -2.6399 H 0 0 0 0 0 0 5.8208 0.2563 -2.9307 H 0 0 0 0 0 0 6.8570 0.3840 -1.4884 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814997 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -36.084 > 0.000196351 > 1 $$$$ ZINC03815004 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.8836 -1.2458 1.8226 C 0 0 0 0 0 0 2.3889 -0.6808 0.4938 C 0 0 0 0 0 0 1.4962 -0.5501 -0.5990 C 0 0 0 0 0 0 1.9962 -0.0202 -1.7956 C 0 0 0 0 0 0 3.2681 0.3488 -1.9742 N 0 0 0 0 0 0 4.1342 0.2288 -0.9555 C 0 0 0 0 0 0 3.7460 -0.2698 0.2976 C 0 0 0 0 0 0 4.7834 -0.3157 1.2647 C 0 0 0 0 0 0 6.0300 0.0703 0.9984 N 0 0 0 0 0 0 6.2514 0.5014 -0.2228 C 0 0 0 0 0 0 5.3945 0.6161 -1.2070 N 0 0 0 0 0 0 7.5282 0.8889 -0.4956 N 0 0 0 0 0 0 4.6500 -0.7343 2.5291 N 0 0 0 0 0 0 0.0260 -0.9503 -0.5524 C 0 0 0 0 0 0 -0.9237 0.2886 0.3761 S 0 0 0 0 0 0 -2.6423 -0.0644 0.1579 C 0 0 0 0 0 0 -3.0855 -1.3535 -0.1929 C 0 0 0 0 0 0 -4.4605 -1.6016 -0.3564 C 0 0 0 0 0 0 -5.4090 -0.5651 -0.1691 C 0 0 0 0 0 0 -4.9645 0.7294 0.1883 C 0 0 0 0 0 0 -3.5769 0.9687 0.3513 C 0 0 0 0 0 0 -5.9316 1.6989 0.3597 O 0 0 0 0 0 0 -5.5206 3.0109 0.7134 C 0 0 0 0 0 0 -6.7693 -0.7414 -0.3143 O 0 0 0 0 0 0 -7.2536 -2.0258 -0.6749 C 0 0 0 0 0 0 1.9765 -0.4976 2.6096 H 0 0 0 0 0 0 0.8377 -1.5407 1.8152 H 0 0 0 0 0 0 2.4490 -2.1361 2.0992 H 0 0 0 0 0 0 1.3534 0.1087 -2.6542 H 0 0 0 0 0 0 8.1530 1.0174 0.2825 H 0 0 0 0 0 0 7.6812 1.4114 -1.3426 H 0 0 0 0 0 0 5.4358 -0.5804 3.1427 H 0 0 0 0 0 0 3.7433 -0.7830 2.9602 H 0 0 0 0 0 0 -0.3773 -1.0068 -1.5645 H 0 0 0 0 0 0 -0.0915 -1.9439 -0.1208 H 0 0 0 0 0 0 -2.3882 -2.1641 -0.3327 H 0 0 0 0 0 0 -4.7641 -2.6012 -0.6246 H 0 0 0 0 0 0 -3.2016 1.9424 0.6239 H 0 0 0 0 0 0 -4.8764 3.4471 -0.0512 H 0 0 0 0 0 0 -6.3992 3.6490 0.8062 H 0 0 0 0 0 0 -5.0032 3.0217 1.6736 H 0 0 0 0 0 0 -6.8674 -2.3399 -1.6455 H 0 0 0 0 0 0 -6.9994 -2.7737 0.0772 H 0 0 0 0 0 0 -8.3405 -1.9909 -0.7494 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03815004 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -135.827 > 0.000168457 > 1 $$$$ ZINC03815012 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.2975 1.9240 0.1618 C 0 0 0 0 0 0 1.8182 0.4897 0.2723 C 0 0 0 0 0 0 0.9134 -0.5689 0.5308 C 0 0 0 0 0 0 1.4217 -1.8727 0.5922 C 0 0 0 0 0 0 2.7108 -2.1765 0.4209 N 0 0 0 0 0 0 3.5909 -1.1898 0.1890 C 0 0 0 0 0 0 3.2003 0.1562 0.1144 C 0 0 0 0 0 0 4.2601 1.0691 -0.1234 C 0 0 0 0 0 0 5.5233 0.6770 -0.2801 N 0 0 0 0 0 0 5.7406 -0.6155 -0.1900 C 0 0 0 0 0 0 4.8692 -1.5683 0.0306 N 0 0 0 0 0 0 7.0339 -1.0139 -0.3431 N 0 0 0 0 0 0 4.1366 2.3991 -0.2093 N 0 0 0 0 0 0 -0.5830 -0.3732 0.7451 C 0 0 0 0 0 0 -1.3607 -0.2692 -0.5771 C 0 0 0 0 0 0 -2.8472 -0.0608 -0.3458 C 0 0 0 0 0 0 -3.7181 -1.1684 -0.4056 C 0 0 0 0 0 0 -5.1011 -1.0189 -0.1943 C 0 0 0 0 0 0 -5.6098 0.2721 0.0823 C 0 0 0 0 0 0 -4.7455 1.3818 0.1458 C 0 0 0 0 0 0 -3.3532 1.2290 -0.0663 C 0 0 0 0 0 0 -2.4511 2.2712 -0.0116 O 0 0 0 0 0 0 -2.9429 3.5758 0.2573 C 0 0 0 0 0 0 -5.8712 -2.1582 -0.2727 O 0 0 0 0 0 0 -7.2712 -2.0362 -0.0699 C 0 0 0 0 0 0 1.5933 2.3632 -0.7911 H 0 0 0 0 0 0 0.2152 2.0122 0.1946 H 0 0 0 0 0 0 1.6840 2.5337 0.9782 H 0 0 0 0 0 0 0.7687 -2.7124 0.7806 H 0 0 0 0 0 0 7.6762 -0.3489 -0.7400 H 0 0 0 0 0 0 7.1929 -1.9964 -0.4950 H 0 0 0 0 0 0 4.9932 2.9319 -0.2239 H 0 0 0 0 0 0 3.3239 2.8614 0.1594 H 0 0 0 0 0 0 -0.9728 -1.2166 1.3172 H 0 0 0 0 0 0 -0.7639 0.4953 1.3784 H 0 0 0 0 0 0 -0.9804 0.5485 -1.1895 H 0 0 0 0 0 0 -1.2113 -1.1737 -1.1678 H 0 0 0 0 0 0 -3.3264 -2.1528 -0.6163 H 0 0 0 0 0 0 -6.6620 0.4393 0.2516 H 0 0 0 0 0 0 -5.1813 2.3445 0.3618 H 0 0 0 0 0 0 -2.1106 4.2794 0.2599 H 0 0 0 0 0 0 -3.6476 3.9022 -0.5087 H 0 0 0 0 0 0 -3.4208 3.6276 1.2364 H 0 0 0 0 0 0 -7.4981 -1.6616 0.9291 H 0 0 0 0 0 0 -7.7263 -1.3818 -0.8146 H 0 0 0 0 0 0 -7.7353 -3.0177 -0.1667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03815012 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -147.071 > 5.00442e-05 > 1 $$$$ ZINC00006585 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.5981 -3.1961 -1.5941 C 0 0 0 0 0 0 0.6448 -1.7359 -1.6042 N 0 0 0 0 0 0 1.9677 -1.1837 -1.9194 C 0 0 0 0 0 0 2.5583 -0.2835 -0.8424 C 0 0 0 0 0 0 2.6644 1.1017 -1.0868 C 0 0 0 0 0 0 3.1876 1.9764 -0.1180 C 0 0 0 0 0 0 3.6214 1.4404 1.1168 C 0 0 0 0 0 0 3.5340 0.0572 1.3636 C 0 0 0 0 0 0 3.0050 -0.8230 0.3872 C 0 0 0 0 0 0 2.9110 -2.1880 0.5655 O 0 0 0 0 0 0 3.2694 -2.7317 1.8266 C 0 0 0 0 0 0 3.2424 3.3121 -0.4489 O 0 0 0 0 0 0 3.7047 4.2271 0.5334 C 0 0 0 0 0 0 -0.3921 -0.9728 -1.1813 C 0 0 0 0 0 0 -1.3283 -1.4566 -0.2503 C 0 0 0 0 0 0 -2.3810 -0.6193 0.1624 C 0 0 0 0 0 0 -3.3530 -1.0156 1.0917 C 0 0 0 0 0 0 -4.3342 -0.1980 1.4710 N 0 0 0 0 0 0 -4.3322 0.9962 0.9114 C 0 0 0 0 0 0 -3.4792 1.4843 0.0367 N 0 0 0 0 0 0 -2.4828 0.6715 -0.3510 C 0 0 0 0 0 0 -1.5952 1.1420 -1.2441 N 0 0 0 0 0 0 -0.5848 0.3478 -1.6366 C 0 0 0 0 0 0 -5.3398 1.8310 1.2893 N 0 0 0 0 0 0 -3.3780 -2.2250 1.6684 N 0 0 0 0 0 0 0.9271 -3.5818 -0.6282 H 0 0 0 0 0 0 -0.4101 -3.5633 -1.7897 H 0 0 0 0 0 0 1.2453 -3.6199 -2.3634 H 0 0 0 0 0 0 1.9118 -0.6404 -2.8635 H 0 0 0 0 0 0 2.6858 -1.9874 -2.0910 H 0 0 0 0 0 0 2.3351 1.5107 -2.0300 H 0 0 0 0 0 0 4.0320 2.0687 1.8915 H 0 0 0 0 0 0 3.8868 -0.3038 2.3166 H 0 0 0 0 0 0 4.3265 -2.5722 2.0432 H 0 0 0 0 0 0 2.6654 -2.3078 2.6300 H 0 0 0 0 0 0 3.0946 -3.8074 1.8159 H 0 0 0 0 0 0 3.6596 5.2392 0.1315 H 0 0 0 0 0 0 3.0816 4.1999 1.4284 H 0 0 0 0 0 0 4.7415 4.0272 0.8072 H 0 0 0 0 0 0 -1.2300 -2.4490 0.1585 H 0 0 0 0 0 0 0.0826 0.7867 -2.3616 H 0 0 0 0 0 0 -5.2450 2.8038 1.0475 H 0 0 0 0 0 0 -5.8676 1.5788 2.1080 H 0 0 0 0 0 0 -2.7848 -2.9858 1.3844 H 0 0 0 0 0 0 -4.1576 -2.4490 2.2689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 14 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC00006585 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -160.549 > 9.27772e-05 > 1 $$$$ ZINC03814912 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.7622 -3.6292 -0.9689 C 0 0 0 0 0 0 -1.2214 -2.2734 -1.0426 N 0 0 0 0 0 0 0.1267 -2.1887 -1.6203 C 0 0 0 0 0 0 1.1465 -1.4361 -0.7730 C 0 0 0 0 0 0 1.2363 -1.6579 0.6147 C 0 0 0 0 0 0 2.1732 -0.9180 1.3630 C 0 0 0 0 0 0 2.9967 0.0199 0.7090 C 0 0 0 0 0 0 2.8286 0.1629 -0.7004 C 0 0 0 0 0 0 1.9211 -0.5441 -1.4217 N 0 0 0 0 0 0 3.6829 1.1163 -1.2988 C 0 0 0 0 0 0 4.5697 1.8495 -0.6058 N 0 0 0 0 0 0 4.6148 1.6146 0.6964 C 0 0 0 0 0 0 3.9000 0.7505 1.3956 N 0 0 0 0 0 0 5.5057 2.3467 1.4067 N 0 0 0 0 0 0 3.6268 1.3408 -2.6183 N 0 0 0 0 0 0 -1.9088 -1.1882 -0.5944 C 0 0 0 0 0 0 -1.6230 0.1059 -1.0828 C 0 0 0 0 0 0 -2.3293 1.2269 -0.6138 C 0 0 0 0 0 0 -3.3475 1.0829 0.3580 C 0 0 0 0 0 0 -3.6514 -0.2039 0.8550 C 0 0 0 0 0 0 -2.9301 -1.3264 0.3746 C 0 0 0 0 0 0 -4.6528 -0.2851 1.8022 O 0 0 0 0 0 0 -4.9939 -1.5593 2.3256 C 0 0 0 0 0 0 -4.0779 2.1396 0.8610 O 0 0 0 0 0 0 -3.7724 3.4500 0.4092 C 0 0 0 0 0 0 -1.5607 -4.0692 0.0085 H 0 0 0 0 0 0 -2.8413 -3.6289 -1.1301 H 0 0 0 0 0 0 -1.3312 -4.2814 -1.7296 H 0 0 0 0 0 0 0.5359 -3.1843 -1.7938 H 0 0 0 0 0 0 0.0580 -1.7220 -2.6041 H 0 0 0 0 0 0 0.5753 -2.3686 1.0882 H 0 0 0 0 0 0 2.2616 -1.0531 2.4301 H 0 0 0 0 0 0 6.2186 2.8267 0.8830 H 0 0 0 0 0 0 5.7199 2.0237 2.3351 H 0 0 0 0 0 0 2.8272 0.9259 -3.0764 H 0 0 0 0 0 0 3.9729 2.2170 -2.9704 H 0 0 0 0 0 0 -0.8583 0.2636 -1.8284 H 0 0 0 0 0 0 -2.0677 2.1907 -1.0203 H 0 0 0 0 0 0 -3.1475 -2.3070 0.7624 H 0 0 0 0 0 0 -5.3479 -2.2307 1.5422 H 0 0 0 0 0 0 -4.1496 -2.0166 2.8431 H 0 0 0 0 0 0 -5.8004 -1.4447 3.0497 H 0 0 0 0 0 0 -3.9414 3.5514 -0.6635 H 0 0 0 0 0 0 -4.4235 4.1639 0.9136 H 0 0 0 0 0 0 -2.7422 3.7225 0.6423 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814912 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -71.2727 > 9.89956e-05 > 1 $$$$ ZINC03814910 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.0919 -2.5200 2.0090 C 0 0 0 0 0 0 1.2244 -1.7520 0.7724 N 0 0 0 0 0 0 0.0297 -1.8149 -0.0775 C 0 0 0 0 0 0 -1.0155 -0.7205 0.1318 C 0 0 0 0 0 0 -0.9729 0.1544 1.2375 C 0 0 0 0 0 0 -1.9657 1.1463 1.3628 C 0 0 0 0 0 0 -2.9757 1.2439 0.3857 C 0 0 0 0 0 0 -2.9263 0.3144 -0.6946 C 0 0 0 0 0 0 -1.9738 -0.6459 -0.8125 N 0 0 0 0 0 0 -3.9620 0.4637 -1.6443 C 0 0 0 0 0 0 -4.9325 1.3865 -1.5379 N 0 0 0 0 0 0 -4.8554 2.1799 -0.4808 C 0 0 0 0 0 0 -3.9461 2.1773 0.4783 N 0 0 0 0 0 0 -5.8269 3.1162 -0.3626 N 0 0 0 0 0 0 -4.0241 -0.3457 -2.7099 N 0 0 0 0 0 0 2.3284 -1.0157 0.4512 C 0 0 0 0 0 0 2.1797 0.1512 -0.3394 C 0 0 0 0 0 0 3.2715 0.9629 -0.6956 C 0 0 0 0 0 0 4.5605 0.5960 -0.2543 C 0 0 0 0 0 0 4.7378 -0.5644 0.5177 C 0 0 0 0 0 0 3.6396 -1.3874 0.8753 C 0 0 0 0 0 0 3.8070 -2.5534 1.5992 O 0 0 0 0 0 0 5.1154 -2.9542 1.9778 C 0 0 0 0 0 0 3.0004 2.0776 -1.4591 O 0 0 0 0 0 0 4.0844 2.9120 -1.8399 C 0 0 0 0 0 0 0.0517 -2.5880 2.3306 H 0 0 0 0 0 0 1.4682 -3.5344 1.8708 H 0 0 0 0 0 0 1.6510 -2.0538 2.8214 H 0 0 0 0 0 0 0.3413 -1.7933 -1.1231 H 0 0 0 0 0 0 -0.4634 -2.7788 0.0550 H 0 0 0 0 0 0 -0.1826 0.0684 1.9685 H 0 0 0 0 0 0 -1.9609 1.8323 2.1959 H 0 0 0 0 0 0 -6.3764 3.3021 -1.1849 H 0 0 0 0 0 0 -5.6520 3.8680 0.2826 H 0 0 0 0 0 0 -3.4066 -1.1442 -2.6546 H 0 0 0 0 0 0 -4.9127 -0.4672 -3.1646 H 0 0 0 0 0 0 1.2080 0.4667 -0.6843 H 0 0 0 0 0 0 5.4318 1.1837 -0.4985 H 0 0 0 0 0 0 5.7448 -0.8041 0.8187 H 0 0 0 0 0 0 5.0568 -3.8966 2.5220 H 0 0 0 0 0 0 5.7515 -3.1178 1.1068 H 0 0 0 0 0 0 5.5819 -2.2226 2.6387 H 0 0 0 0 0 0 4.5854 3.3369 -0.9692 H 0 0 0 0 0 0 4.8103 2.3702 -2.4476 H 0 0 0 0 0 0 3.7067 3.7405 -2.4391 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814910 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -65.2548 > 0.000130338 > 1 $$$$ ZINC03814909 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.2102 2.0149 -2.4303 C 0 0 0 0 0 0 1.1824 1.4771 -1.0710 N 0 0 0 0 0 0 -0.0581 1.7921 -0.3527 C 0 0 0 0 0 0 -1.1485 0.7234 -0.3875 C 0 0 0 0 0 0 -1.1955 -0.2578 -1.3990 C 0 0 0 0 0 0 -2.2208 -1.2238 -1.3669 C 0 0 0 0 0 0 -3.1712 -1.1918 -0.3275 C 0 0 0 0 0 0 -3.0295 -0.1640 0.6510 C 0 0 0 0 0 0 -2.0455 0.7708 0.6169 N 0 0 0 0 0 0 -4.0069 -0.1871 1.6712 C 0 0 0 0 0 0 -5.0055 -1.0845 1.7152 N 0 0 0 0 0 0 -5.0165 -1.9784 0.7386 C 0 0 0 0 0 0 -4.1690 -2.0984 -0.2684 N 0 0 0 0 0 0 -6.0179 -2.8897 0.7719 N 0 0 0 0 0 0 -3.9793 0.7221 2.6546 N 0 0 0 0 0 0 2.1933 0.7386 -0.5264 C 0 0 0 0 0 0 1.8905 -0.2235 0.4680 C 0 0 0 0 0 0 2.8878 -1.0208 1.0532 C 0 0 0 0 0 0 4.2346 -0.8729 0.6610 C 0 0 0 0 0 0 4.5506 0.0896 -0.3134 C 0 0 0 0 0 0 3.5576 0.9078 -0.9124 C 0 0 0 0 0 0 3.8794 1.8832 -1.8391 O 0 0 0 0 0 0 5.2409 2.0876 -2.1870 C 0 0 0 0 0 0 5.2791 -1.6101 1.1747 O 0 0 0 0 0 0 4.9875 -2.5873 2.1634 C 0 0 0 0 0 0 0.2066 2.1193 -2.8447 H 0 0 0 0 0 0 1.6818 2.9984 -2.4424 H 0 0 0 0 0 0 1.7679 1.3581 -3.0994 H 0 0 0 0 0 0 0.1884 1.9998 0.6899 H 0 0 0 0 0 0 -0.4852 2.7195 -0.7364 H 0 0 0 0 0 0 -0.4466 -0.2707 -2.1770 H 0 0 0 0 0 0 -2.2856 -1.9881 -2.1261 H 0 0 0 0 0 0 -6.5268 -2.9740 1.6361 H 0 0 0 0 0 0 -5.9111 -3.7031 0.1895 H 0 0 0 0 0 0 -3.3512 1.4945 2.4786 H 0 0 0 0 0 0 -4.8369 0.9167 3.1427 H 0 0 0 0 0 0 0.8777 -0.3868 0.7992 H 0 0 0 0 0 0 2.5883 -1.7405 1.7991 H 0 0 0 0 0 0 5.5911 0.1821 -0.5798 H 0 0 0 0 0 0 5.6728 1.1995 -2.6502 H 0 0 0 0 0 0 5.3066 2.8994 -2.9113 H 0 0 0 0 0 0 5.8371 2.3736 -1.3194 H 0 0 0 0 0 0 5.9114 -3.0809 2.4647 H 0 0 0 0 0 0 4.5502 -2.1348 3.0545 H 0 0 0 0 0 0 4.3142 -3.3547 1.7793 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814909 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -69.3005 > 0.000173618 > 1 $$$$ ZINC03814887 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.4776 0.8124 -3.0901 C 0 0 0 0 0 0 -1.5533 1.0557 -1.6531 N 0 0 0 0 0 0 -0.6229 2.0597 -1.1384 C 0 0 0 0 0 0 0.8072 1.5063 -0.9633 C 0 0 1 0 0 0 1.7787 2.6227 -0.5426 C 0 0 0 0 0 0 3.2275 2.1217 -0.4552 C 0 0 0 0 0 0 3.3513 0.8461 0.3544 C 0 0 0 0 0 0 2.2448 0.0029 0.5757 C 0 0 0 0 0 0 2.5032 -1.1432 1.3408 C 0 0 0 0 0 0 3.7185 -1.4258 1.8224 N 0 0 0 0 0 0 4.6714 -0.5559 1.5341 C 0 0 0 0 0 0 4.5722 0.5616 0.8407 N 0 0 0 0 0 0 5.9063 -0.8370 2.0201 N 0 0 0 0 0 0 1.5427 -2.0203 1.6348 N 0 0 0 0 0 0 0.8559 0.3259 0.0331 C 0 0 0 0 0 0 -2.3816 0.3466 -0.8443 C 0 0 0 0 0 0 -3.1769 1.0375 0.0970 C 0 0 0 0 0 0 -4.0539 0.3609 0.9645 C 0 0 0 0 0 0 -4.1338 -1.0478 0.8836 C 0 0 0 0 0 0 -3.3468 -1.7518 -0.0457 C 0 0 0 0 0 0 -2.4601 -1.0714 -0.9174 C 0 0 0 0 0 0 -1.6433 -1.7317 -1.8161 O 0 0 0 0 0 0 -1.6993 -3.1481 -1.8825 C 0 0 0 0 0 0 -4.7859 1.1312 1.8421 O 0 0 0 0 0 0 -5.6730 0.4731 2.7345 C 0 0 0 0 0 0 -1.3597 1.7444 -3.6436 H 0 0 0 0 0 0 -0.6317 0.1655 -3.3253 H 0 0 0 0 0 0 -2.3846 0.3260 -3.4519 H 0 0 0 0 0 0 -0.6096 2.9099 -1.8219 H 0 0 0 0 0 0 -0.9706 2.4557 -0.1841 H 0 0 0 0 0 0 1.1516 1.1385 -1.9313 H 0 0 0 0 0 0 1.7244 3.4619 -1.2360 H 0 0 0 0 0 0 1.4767 3.0044 0.4335 H 0 0 0 0 0 0 3.6131 1.9202 -1.4548 H 0 0 0 0 0 0 3.8651 2.8928 -0.0213 H 0 0 0 0 0 0 6.5529 -0.0678 2.0398 H 0 0 0 0 0 0 5.9402 -1.5141 2.7623 H 0 0 0 0 0 0 1.8280 -2.9080 2.0144 H 0 0 0 0 0 0 0.6780 -1.9894 1.1208 H 0 0 0 0 0 0 0.2176 0.5431 0.8907 H 0 0 0 0 0 0 0.4421 -0.5630 -0.4439 H 0 0 0 0 0 0 -3.1347 2.1144 0.1510 H 0 0 0 0 0 0 -4.7910 -1.6145 1.5250 H 0 0 0 0 0 0 -3.4408 -2.8257 -0.0630 H 0 0 0 0 0 0 -2.6923 -3.4954 -2.1707 H 0 0 0 0 0 0 -1.4146 -3.6038 -0.9333 H 0 0 0 0 0 0 -0.9966 -3.4984 -2.6384 H 0 0 0 0 0 0 -6.1691 1.2149 3.3603 H 0 0 0 0 0 0 -6.4476 -0.0739 2.1954 H 0 0 0 0 0 0 -5.1390 -0.2111 3.3953 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814887 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_3_15_5_31 > -125.888 > 4.24076e-05 > 1 $$$$ ZINC03814925 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -3.9687 3.2456 0.4148 C 0 0 0 0 0 0 -4.0365 1.9382 1.1963 C 0 0 0 0 0 0 -4.6851 1.9068 2.2407 O 0 0 0 0 0 0 -3.3050 0.7600 0.6470 C 0 0 0 0 0 0 -3.3241 -0.4584 1.3612 C 0 0 0 0 0 0 -2.6397 -1.5888 0.8739 C 0 0 0 0 0 0 -1.9218 -1.5301 -0.3426 C 0 0 0 0 0 0 -1.9073 -0.3112 -1.0586 C 0 0 0 0 0 0 -2.5889 0.8213 -0.5714 C 0 0 0 0 0 0 -1.2428 -2.6139 -0.7962 N 0 0 0 0 0 0 0.0980 -2.4669 -1.3736 C 0 0 0 0 0 0 1.0303 -1.5337 -0.6108 C 0 0 0 0 0 0 1.2429 -1.7019 0.7708 C 0 0 0 0 0 0 2.0811 -0.7924 1.4458 C 0 0 0 0 0 0 2.6856 0.2578 0.7264 C 0 0 0 0 0 0 2.4094 0.3333 -0.6712 C 0 0 0 0 0 0 1.5974 -0.5387 -1.3221 N 0 0 0 0 0 0 3.0446 1.4057 -1.3370 C 0 0 0 0 0 0 3.8288 2.3002 -0.7133 N 0 0 0 0 0 0 3.9938 2.1100 0.5866 C 0 0 0 0 0 0 3.4858 1.1526 1.3428 N 0 0 0 0 0 0 4.7825 3.0050 1.2277 N 0 0 0 0 0 0 2.8697 1.5834 -2.6533 N 0 0 0 0 0 0 -1.8270 -3.8266 -0.9154 C 0 0 0 0 0 0 -2.3169 -4.9426 -0.9845 C 0 0 0 0 0 0 -2.9350 3.5758 0.3166 H 0 0 0 0 0 0 -4.3998 3.1176 -0.5775 H 0 0 0 0 0 0 -4.5290 4.0220 0.9355 H 0 0 0 0 0 0 -3.8634 -0.5307 2.2957 H 0 0 0 0 0 0 -2.6624 -2.5035 1.4481 H 0 0 0 0 0 0 -1.3667 -0.2318 -1.9903 H 0 0 0 0 0 0 -2.5457 1.7308 -1.1513 H 0 0 0 0 0 0 0.5964 -3.4363 -1.4310 H 0 0 0 0 0 0 0.0012 -2.1200 -2.4033 H 0 0 0 0 0 0 0.7453 -2.5035 1.2970 H 0 0 0 0 0 0 2.2572 -0.8832 2.5067 H 0 0 0 0 0 0 5.3686 3.5863 0.6520 H 0 0 0 0 0 0 5.1075 2.7463 2.1441 H 0 0 0 0 0 0 2.1373 1.0188 -3.0608 H 0 0 0 0 0 0 3.0510 2.4899 -3.0494 H 0 0 0 0 0 0 -2.7534 -5.9145 -1.0453 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 3 0 0 0 25 41 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814925 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -79.0325 > 7.73309e-05 > 1 $$$$ ZINC03814947 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.7847 -2.0242 0.3120 C 0 0 0 0 0 0 -2.2050 -0.5554 0.3919 C 0 0 0 0 0 0 -1.2445 0.4304 0.7312 C 0 0 0 0 0 0 -1.6759 1.7608 0.8323 C 0 0 0 0 0 0 -2.9333 2.1518 0.6152 N 0 0 0 0 0 0 -3.8602 1.2396 0.2809 C 0 0 0 0 0 0 -3.5443 -0.1211 0.1430 C 0 0 0 0 0 0 -4.6362 -0.9460 -0.2348 C 0 0 0 0 0 0 -5.8641 -0.4674 -0.4243 N 0 0 0 0 0 0 -6.0152 0.8252 -0.2440 C 0 0 0 0 0 0 -5.1016 1.7065 0.0808 N 0 0 0 0 0 0 -7.2734 1.3109 -0.4317 N 0 0 0 0 0 0 -4.5747 -2.2648 -0.4545 N 0 0 0 0 0 0 0.2317 0.1205 1.0091 C 0 0 0 0 0 0 1.0926 -0.2930 -0.1231 N 0 0 0 0 0 0 0.6933 -0.1741 -1.4139 C 0 0 0 0 0 0 1.2647 -0.6873 -2.3759 O 0 0 0 0 0 0 2.3684 -0.8614 0.1944 C 0 0 0 0 0 0 2.4782 -1.9041 1.1449 C 0 0 0 0 0 0 3.7374 -2.4486 1.4634 C 0 0 0 0 0 0 4.9032 -1.9608 0.8435 C 0 0 0 0 0 0 4.8075 -0.9201 -0.1052 C 0 0 0 0 0 0 3.5475 -0.3770 -0.4239 C 0 0 0 0 0 0 6.2158 -0.2902 -0.8829 Cl 0 0 0 0 0 0 6.4302 -2.6509 1.2637 Cl 0 0 0 0 0 0 -1.8743 -2.3911 -0.7107 H 0 0 0 0 0 0 -0.7583 -2.2109 0.6170 H 0 0 0 0 0 0 -2.4046 -2.6343 0.9698 H 0 0 0 0 0 0 -0.9875 2.5511 1.0944 H 0 0 0 0 0 0 -7.9484 0.7100 -0.8744 H 0 0 0 0 0 0 -7.3830 2.3098 -0.4960 H 0 0 0 0 0 0 -5.3995 -2.6962 -0.8449 H 0 0 0 0 0 0 -3.6990 -2.7206 -0.6425 H 0 0 0 0 0 0 0.6986 1.0097 1.4358 H 0 0 0 0 0 0 0.2581 -0.6074 1.8180 H 0 0 0 0 0 0 -0.2069 0.4497 -1.5140 H 0 0 0 0 0 0 1.6043 -2.3171 1.6265 H 0 0 0 0 0 0 3.8137 -3.2490 2.1847 H 0 0 0 0 0 0 3.4970 0.4170 -1.1552 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 39 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814947 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -118.849 > 0.000172207 > 1 $$$$ ZINC03814950 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.1111 0.1316 1.9036 C 0 0 0 0 0 0 1.8196 -0.3746 0.6458 C 0 0 0 0 0 0 1.1029 -1.1619 -0.2893 C 0 0 0 0 0 0 1.7948 -1.6428 -1.4096 C 0 0 0 0 0 0 3.0871 -1.3972 -1.6504 N 0 0 0 0 0 0 3.7813 -0.6388 -0.7868 C 0 0 0 0 0 0 3.1954 -0.0952 0.3667 C 0 0 0 0 0 0 4.0656 0.6972 1.1586 C 0 0 0 0 0 0 5.3437 0.8957 0.8396 N 0 0 0 0 0 0 5.7604 0.3102 -0.2602 C 0 0 0 0 0 0 5.0709 -0.4278 -1.0946 N 0 0 0 0 0 0 7.0694 0.5075 -0.5807 N 0 0 0 0 0 0 3.7246 1.3392 2.2825 N 0 0 0 0 0 0 -0.3652 -1.5341 -0.1352 C 0 0 0 0 0 0 -1.2613 -0.3987 -0.2697 N 0 0 0 0 0 0 -2.5963 -0.3633 -0.1157 C 0 0 0 0 0 0 -3.3323 -1.5056 0.2609 C 0 0 0 0 0 0 -4.7287 -1.4310 0.4128 C 0 0 0 0 0 0 -5.4067 -0.2089 0.1893 C 0 0 0 0 0 0 -4.6616 0.9264 -0.1866 C 0 0 0 0 0 0 -3.2548 0.8650 -0.3436 C 0 0 0 0 0 0 -2.4699 1.9429 -0.7088 O 0 0 0 0 0 0 -3.1127 3.1807 -0.9742 C 0 0 0 0 0 0 -6.7688 -0.0444 0.3151 O 0 0 0 0 0 0 -7.5500 -1.1715 0.6845 C 0 0 0 0 0 0 1.0277 1.2181 1.8820 H 0 0 0 0 0 0 0.1012 -0.2526 2.0270 H 0 0 0 0 0 0 1.6531 -0.1750 2.7982 H 0 0 0 0 0 0 1.2924 -2.2511 -2.1474 H 0 0 0 0 0 0 7.5654 1.2327 -0.0904 H 0 0 0 0 0 0 7.3612 0.2509 -1.5095 H 0 0 0 0 0 0 4.4036 1.9645 2.6894 H 0 0 0 0 0 0 2.7624 1.4725 2.5415 H 0 0 0 0 0 0 -0.6345 -2.2769 -0.8880 H 0 0 0 0 0 0 -0.5124 -2.0176 0.8315 H 0 0 0 0 0 0 -0.8675 0.4767 -0.5937 H 0 0 0 0 0 0 -2.8388 -2.4490 0.4363 H 0 0 0 0 0 0 -5.2552 -2.3272 0.7017 H 0 0 0 0 0 0 -5.2042 1.8439 -0.3498 H 0 0 0 0 0 0 -3.6275 3.5601 -0.0905 H 0 0 0 0 0 0 -2.3651 3.9198 -1.2619 H 0 0 0 0 0 0 -3.8227 3.0931 -1.7978 H 0 0 0 0 0 0 -7.2638 -1.5505 1.6665 H 0 0 0 0 0 0 -8.5990 -0.8803 0.7372 H 0 0 0 0 0 0 -7.4673 -1.9725 -0.0513 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814950 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -141.301 > 5.16134e-05 > 1 $$$$ ZINC03814951 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.3488 0.4572 1.8653 C 0 0 0 0 0 0 2.0503 -0.2177 0.6851 C 0 0 0 0 0 0 1.3260 -1.1174 -0.1358 C 0 0 0 0 0 0 2.0037 -1.7243 -1.2025 C 0 0 0 0 0 0 3.2872 -1.4937 -1.4979 N 0 0 0 0 0 0 3.9917 -0.6398 -0.7381 C 0 0 0 0 0 0 3.4248 0.0195 0.3636 C 0 0 0 0 0 0 4.3100 0.8836 1.0584 C 0 0 0 0 0 0 5.5774 1.0594 0.6888 N 0 0 0 0 0 0 5.9722 0.3751 -0.3609 C 0 0 0 0 0 0 5.2718 -0.4530 -1.0959 N 0 0 0 0 0 0 7.2710 0.5494 -0.7317 N 0 0 0 0 0 0 3.9986 1.6117 2.1375 N 0 0 0 0 0 0 -0.1346 -1.4808 0.0891 C 0 0 0 0 0 0 -1.0495 -0.4069 -0.2621 N 0 0 0 0 0 0 -2.3881 -0.3902 -0.1096 C 0 0 0 0 0 0 -3.0809 -1.4728 0.4686 C 0 0 0 0 0 0 -4.4784 -1.4216 0.6156 C 0 0 0 0 0 0 -5.2086 -0.2862 0.1868 C 0 0 0 0 0 0 -4.5202 0.8031 -0.3948 C 0 0 0 0 0 0 -3.1107 0.7407 -0.5382 C 0 0 0 0 0 0 -5.2829 1.8825 -0.7939 O 0 0 0 0 0 0 -4.6316 2.9871 -1.4022 C 0 0 0 0 0 0 -6.5785 -0.1719 0.3025 O 0 0 0 0 0 0 -7.3038 -1.2513 0.8711 C 0 0 0 0 0 0 1.3796 1.5416 1.7563 H 0 0 0 0 0 0 0.2977 0.1970 1.9661 H 0 0 0 0 0 0 1.8239 0.1730 2.8041 H 0 0 0 0 0 0 1.4945 -2.4198 -1.8537 H 0 0 0 0 0 0 7.7614 1.3359 -0.3399 H 0 0 0 0 0 0 7.5360 0.2121 -1.6426 H 0 0 0 0 0 0 4.7577 2.0758 2.6133 H 0 0 0 0 0 0 3.1743 1.4163 2.6783 H 0 0 0 0 0 0 -0.3861 -2.3599 -0.5070 H 0 0 0 0 0 0 -0.2760 -1.7736 1.1305 H 0 0 0 0 0 0 -0.6308 0.3850 -0.7299 H 0 0 0 0 0 0 -2.5572 -2.3542 0.8058 H 0 0 0 0 0 0 -4.9681 -2.2717 1.0629 H 0 0 0 0 0 0 -2.5668 1.5611 -0.9781 H 0 0 0 0 0 0 -5.3740 3.7409 -1.6640 H 0 0 0 0 0 0 -3.9163 3.4520 -0.7226 H 0 0 0 0 0 0 -4.1226 2.6936 -2.3213 H 0 0 0 0 0 0 -7.1864 -2.1636 0.2849 H 0 0 0 0 0 0 -6.9977 -1.4389 1.9011 H 0 0 0 0 0 0 -8.3649 -1.0028 0.8836 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814951 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -132.148 > 8.75785e-05 > 1 $$$$ ZINC03814864 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.3678 -3.1297 -0.6005 C 0 0 0 0 0 0 0.2685 -1.8557 -1.3067 N 0 0 0 0 0 0 1.5468 -1.3854 -1.8451 C 0 0 0 0 0 0 2.3020 -0.4603 -0.9008 C 0 0 0 0 0 0 1.9052 0.8882 -0.7936 C 0 0 0 0 0 0 2.5750 1.7670 0.0759 C 0 0 0 0 0 0 3.6611 1.3043 0.8551 C 0 0 0 0 0 0 4.0536 -0.0440 0.7431 C 0 0 0 0 0 0 3.3850 -0.9418 -0.1280 C 0 0 0 0 0 0 3.7325 -2.2711 -0.2639 O 0 0 0 0 0 0 4.8003 -2.7749 0.5249 C 0 0 0 0 0 0 4.3759 2.0905 1.7329 O 0 0 0 0 0 0 3.9956 3.4514 1.8753 C 0 0 0 0 0 0 -0.8096 -1.0507 -1.1911 C 0 0 0 0 0 0 -1.2038 -0.2225 -2.2648 C 0 0 0 0 0 0 -2.3190 0.6260 -2.1407 C 0 0 0 0 0 0 -3.0631 0.6703 -0.9475 C 0 0 0 0 0 0 -2.6663 -0.1563 0.1300 C 0 0 0 0 0 0 -1.5536 -1.0155 0.0076 C 0 0 0 0 0 0 -3.4432 -0.0608 1.2978 C 0 0 0 0 0 0 -4.5000 0.7561 1.3827 N 0 0 0 0 0 0 -4.7690 1.4767 0.3072 C 0 0 0 0 0 0 -4.1272 1.4868 -0.8447 N 0 0 0 0 0 0 -5.8374 2.3105 0.3964 N 0 0 0 0 0 0 -3.1849 -0.7717 2.4032 N 0 0 0 0 0 0 -0.6146 -3.5816 -0.4572 H 0 0 0 0 0 0 0.9745 -3.8434 -1.1592 H 0 0 0 0 0 0 0.8310 -2.9878 0.3770 H 0 0 0 0 0 0 2.1784 -2.2347 -2.1083 H 0 0 0 0 0 0 1.3913 -0.8592 -2.7862 H 0 0 0 0 0 0 1.0734 1.2515 -1.3780 H 0 0 0 0 0 0 2.2334 2.7893 0.1271 H 0 0 0 0 0 0 4.8845 -0.3656 1.3507 H 0 0 0 0 0 0 4.9379 -3.8341 0.3083 H 0 0 0 0 0 0 5.7386 -2.2677 0.2964 H 0 0 0 0 0 0 4.5874 -2.6819 1.5907 H 0 0 0 0 0 0 2.9718 3.5431 2.2404 H 0 0 0 0 0 0 4.6489 3.9332 2.6026 H 0 0 0 0 0 0 4.0945 3.9934 0.9339 H 0 0 0 0 0 0 -0.6650 -0.2425 -3.1993 H 0 0 0 0 0 0 -2.6219 1.2522 -2.9644 H 0 0 0 0 0 0 -1.2614 -1.6345 0.8399 H 0 0 0 0 0 0 -6.4750 2.1493 1.1581 H 0 0 0 0 0 0 -6.1977 2.6798 -0.4673 H 0 0 0 0 0 0 -2.2739 -1.1772 2.5371 H 0 0 0 0 0 0 -3.6887 -0.5125 3.2372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 14 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814864 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -131.197 > 0.000174971 > 1 $$$$ ZINC03814863 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.0496 3.3540 1.7139 C 0 0 0 0 0 0 0.1930 1.9001 1.6657 N 0 0 0 0 0 0 1.4595 1.4055 2.2170 C 0 0 0 0 0 0 2.2750 0.5311 1.2770 C 0 0 0 0 0 0 2.9283 -0.6134 1.7726 C 0 0 0 0 0 0 3.6838 -1.4402 0.9200 C 0 0 0 0 0 0 3.7855 -1.1023 -0.4536 C 0 0 0 0 0 0 3.1390 0.0511 -0.9659 C 0 0 0 0 0 0 2.3916 0.8588 -0.0887 C 0 0 0 0 0 0 3.1877 0.4509 -2.2842 O 0 0 0 0 0 0 3.8903 -0.3645 -3.2099 C 0 0 0 0 0 0 4.2804 -2.5401 1.4980 O 0 0 0 0 0 0 5.0374 -3.4093 0.6688 C 0 0 0 0 0 0 -0.7486 1.0937 1.1144 C 0 0 0 0 0 0 -0.8294 -0.2756 1.4608 C 0 0 0 0 0 0 -1.8094 -1.1073 0.8896 C 0 0 0 0 0 0 -2.7279 -0.6025 -0.0470 C 0 0 0 0 0 0 -2.6462 0.7635 -0.4056 C 0 0 0 0 0 0 -1.6713 1.6040 0.1732 C 0 0 0 0 0 0 -3.5856 1.2076 -1.3528 C 0 0 0 0 0 0 -4.5091 0.3919 -1.8749 N 0 0 0 0 0 0 -4.4825 -0.8625 -1.4573 C 0 0 0 0 0 0 -3.6618 -1.4096 -0.5826 N 0 0 0 0 0 0 -5.4163 -1.6917 -1.9916 N 0 0 0 0 0 0 -3.6263 2.4693 -1.8010 N 0 0 0 0 0 0 -0.9915 3.6413 1.8677 H 0 0 0 0 0 0 0.6199 3.7924 2.5338 H 0 0 0 0 0 0 0.3982 3.8020 0.7826 H 0 0 0 0 0 0 2.1028 2.2363 2.5099 H 0 0 0 0 0 0 1.2499 0.8582 3.1371 H 0 0 0 0 0 0 2.8502 -0.8703 2.8189 H 0 0 0 0 0 0 4.3612 -1.7272 -1.1148 H 0 0 0 0 0 0 1.8914 1.7362 -0.4722 H 0 0 0 0 0 0 4.9497 -0.4300 -2.9589 H 0 0 0 0 0 0 3.4659 -1.3683 -3.2594 H 0 0 0 0 0 0 3.8144 0.0742 -4.2047 H 0 0 0 0 0 0 4.4210 -3.8475 -0.1173 H 0 0 0 0 0 0 5.8860 -2.8921 0.2189 H 0 0 0 0 0 0 5.4325 -4.2271 1.2713 H 0 0 0 0 0 0 -0.1442 -0.7069 2.1736 H 0 0 0 0 0 0 -1.8636 -2.1489 1.1617 H 0 0 0 0 0 0 -1.6312 2.6397 -0.1198 H 0 0 0 0 0 0 -6.1900 -1.2579 -2.4666 H 0 0 0 0 0 0 -5.5638 -2.5701 -1.5238 H 0 0 0 0 0 0 -4.2153 2.6368 -2.6020 H 0 0 0 0 0 0 -2.8059 3.0463 -1.7252 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 14 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814863 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -138.49 > 9.69851e-05 > 1 $$$$ ZINC03814962 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.0722 -3.3882 1.6555 C 0 0 0 0 0 0 -0.1996 -1.9319 1.6197 N 0 0 0 0 0 0 -1.4525 -1.4240 2.1914 C 0 0 0 0 0 0 -2.2736 -0.5475 1.2588 C 0 0 0 0 0 0 -2.9089 0.6057 1.7577 C 0 0 0 0 0 0 -3.6658 1.4371 0.9107 C 0 0 0 0 0 0 -3.7877 1.0950 -0.4601 C 0 0 0 0 0 0 -3.1602 -0.0675 -0.9753 C 0 0 0 0 0 0 -2.4116 -0.8801 -0.1037 C 0 0 0 0 0 0 -3.2283 -0.4719 -2.2913 O 0 0 0 0 0 0 -3.9320 0.3485 -3.2120 C 0 0 0 0 0 0 -4.2441 2.5451 1.4916 O 0 0 0 0 0 0 -4.9736 3.4371 0.6621 C 0 0 0 0 0 0 0.7376 -1.1277 1.0524 C 0 0 0 0 0 0 1.6875 -1.6298 0.1429 C 0 0 0 0 0 0 2.6299 -0.7526 -0.4241 C 0 0 0 0 0 0 3.6048 -1.1684 -1.3419 C 0 0 0 0 0 0 4.5008 -0.3210 -1.8454 N 0 0 0 0 0 0 4.3982 0.9290 -1.4369 C 0 0 0 0 0 0 3.5306 1.4401 -0.5901 N 0 0 0 0 0 0 2.6252 0.5944 -0.0715 C 0 0 0 0 0 0 1.7256 1.0859 0.7970 N 0 0 0 0 0 0 0.8117 0.2560 1.3280 C 0 0 0 0 0 0 5.3060 1.8005 -1.9576 N 0 0 0 0 0 0 3.7213 -2.4302 -1.7773 N 0 0 0 0 0 0 0.9624 -3.6901 1.8241 H 0 0 0 0 0 0 -0.6605 -3.8296 2.4612 H 0 0 0 0 0 0 -0.4119 -3.8247 0.7153 H 0 0 0 0 0 0 -2.0994 -2.2465 2.5004 H 0 0 0 0 0 0 -1.2233 -0.8726 3.1046 H 0 0 0 0 0 0 -2.8150 0.8672 2.8016 H 0 0 0 0 0 0 -4.3647 1.7238 -1.1165 H 0 0 0 0 0 0 -1.9271 -1.7652 -0.4894 H 0 0 0 0 0 0 -4.9878 0.4270 -2.9493 H 0 0 0 0 0 0 -3.4969 1.3472 -3.2697 H 0 0 0 0 0 0 -3.8724 -0.0943 -4.2061 H 0 0 0 0 0 0 -5.3432 4.2669 1.2644 H 0 0 0 0 0 0 -4.3440 3.8559 -0.1242 H 0 0 0 0 0 0 -5.8378 2.9464 0.2124 H 0 0 0 0 0 0 1.6930 -2.6727 -0.1289 H 0 0 0 0 0 0 0.1260 0.7273 2.0152 H 0 0 0 0 0 0 6.1100 1.4094 -2.4194 H 0 0 0 0 0 0 5.3881 2.6986 -1.5098 H 0 0 0 0 0 0 2.9367 -3.0591 -1.7488 H 0 0 0 0 0 0 4.3707 -2.5752 -2.5364 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 14 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814962 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -163.598 > 5.50328e-05 > 1 $$$$ ZINC03814875 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.1261 -3.5072 1.2324 C 0 0 0 0 0 0 4.7832 -2.3763 0.6816 O 0 0 0 0 0 0 4.0485 -1.2270 0.4678 C 0 0 0 0 0 0 2.6555 -1.1247 0.7026 C 0 0 0 0 0 0 1.9700 0.0808 0.4554 C 0 0 0 0 0 0 2.6809 1.1991 -0.0309 C 0 0 0 0 0 0 4.0742 1.1203 -0.2728 C 0 0 0 0 0 0 4.7429 -0.0989 -0.0223 C 0 0 0 0 0 0 6.0933 -0.1861 -0.2396 O 0 0 0 0 0 0 6.4189 -0.5479 -1.5702 C 0 0 0 0 0 0 4.8336 2.1706 -0.7494 O 0 0 0 0 0 0 4.2014 3.4247 -0.9540 C 0 0 0 0 0 0 0.6431 0.1317 0.6915 N 0 0 0 0 0 0 -0.2412 1.2736 0.5146 C 0 0 0 0 0 0 -1.7108 0.9101 0.7920 C 0 0 1 0 0 0 -2.5938 2.1693 0.8006 C 0 0 0 0 0 0 -4.0465 1.8481 1.1805 C 0 0 0 0 0 0 -4.6080 0.6786 0.3956 C 0 0 0 0 0 0 -3.7679 -0.2481 -0.2548 C 0 0 0 0 0 0 -4.4281 -1.2787 -0.9409 C 0 0 0 0 0 0 -5.7605 -1.3831 -0.9707 N 0 0 0 0 0 0 -6.4303 -0.4487 -0.3185 C 0 0 0 0 0 0 -5.9473 0.5699 0.3657 N 0 0 0 0 0 0 -7.7826 -0.5496 -0.3464 N 0 0 0 0 0 0 -3.7592 -2.2187 -1.6094 N 0 0 0 0 0 0 -2.2470 -0.1276 -0.2207 C 0 0 0 0 0 0 4.8491 -4.3116 1.3670 H 0 0 0 0 0 0 3.6974 -3.2829 2.2101 H 0 0 0 0 0 0 3.3434 -3.8759 0.5682 H 0 0 0 0 0 0 2.0972 -1.9695 1.0728 H 0 0 0 0 0 0 2.1481 2.1170 -0.2157 H 0 0 0 0 0 0 5.9994 -1.5215 -1.8280 H 0 0 0 0 0 0 6.0526 0.1911 -2.2840 H 0 0 0 0 0 0 7.5016 -0.6098 -1.6770 H 0 0 0 0 0 0 3.4235 3.3592 -1.7159 H 0 0 0 0 0 0 3.7722 3.8111 -0.0286 H 0 0 0 0 0 0 4.9408 4.1467 -1.3003 H 0 0 0 0 0 0 0.2162 -0.6955 1.0849 H 0 0 0 0 0 0 -0.1387 1.6642 -0.4993 H 0 0 0 0 0 0 0.0799 2.0647 1.1944 H 0 0 0 0 0 0 -1.7737 0.4765 1.7921 H 0 0 0 0 0 0 -2.5787 2.6194 -0.1929 H 0 0 0 0 0 0 -2.1954 2.9166 1.4870 H 0 0 0 0 0 0 -4.6764 2.7253 1.0280 H 0 0 0 0 0 0 -4.1078 1.5978 2.2398 H 0 0 0 0 0 0 -8.1517 -1.4429 -0.6229 H 0 0 0 0 0 0 -8.2774 -0.0169 0.3478 H 0 0 0 0 0 0 -4.3021 -2.7951 -2.2325 H 0 0 0 0 0 0 -2.8043 -2.0429 -1.8718 H 0 0 0 0 0 0 -1.9245 0.1441 -1.2268 H 0 0 0 0 0 0 -1.8129 -1.1056 -0.0099 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 26 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814875 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 15_S_14_26_16_41 > -118.914 > 7.7821e-05 > 1 $$$$ ZINC03815016 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.3417 -2.2961 0.0209 C 0 0 0 0 0 0 -1.6495 -0.9509 0.6772 C 0 0 0 0 0 0 -1.0636 -0.6393 1.9291 C 0 0 0 0 0 0 -1.4592 0.5498 2.5560 C 0 0 0 0 0 0 -2.3298 1.4188 2.0327 N 0 0 0 0 0 0 -2.8549 1.1685 0.8222 C 0 0 0 0 0 0 -2.5325 0.0134 0.0950 C 0 0 0 0 0 0 -3.1378 -0.0719 -1.1844 C 0 0 0 0 0 0 -3.9822 0.8516 -1.6411 N 0 0 0 0 0 0 -4.2187 1.8632 -0.8365 C 0 0 0 0 0 0 -3.7052 2.0924 0.3471 N 0 0 0 0 0 0 -5.0895 2.8022 -1.3003 N 0 0 0 0 0 0 -2.9174 -1.0392 -2.0825 N 0 0 0 0 0 0 -0.0363 -1.5196 2.6435 C 0 0 0 0 0 0 1.1780 -1.8485 1.8877 N 0 0 0 0 0 0 1.6614 -3.2113 2.0963 C 0 0 0 0 0 0 1.8493 -0.9756 1.0923 C 0 0 0 0 0 0 1.8737 0.4036 1.3855 C 0 0 0 0 0 0 2.5562 1.3048 0.5501 C 0 0 0 0 0 0 3.2393 0.8441 -0.6009 C 0 0 0 0 0 0 3.2353 -0.5364 -0.9019 C 0 0 0 0 0 0 2.5417 -1.4340 -0.0512 C 0 0 0 0 0 0 3.9182 -0.9301 -2.0355 O 0 0 0 0 0 0 3.9724 -2.3126 -2.3510 C 0 0 0 0 0 0 3.9251 1.6731 -1.4642 O 0 0 0 0 0 0 3.9154 3.0700 -1.2127 C 0 0 0 0 0 0 -0.6344 -2.1710 -0.7990 H 0 0 0 0 0 0 -0.9150 -3.0147 0.7162 H 0 0 0 0 0 0 -2.2501 -2.7731 -0.3455 H 0 0 0 0 0 0 -1.0547 0.8255 3.5187 H 0 0 0 0 0 0 -5.3340 2.7714 -2.2759 H 0 0 0 0 0 0 -5.1313 3.6790 -0.8075 H 0 0 0 0 0 0 -3.2759 -0.8629 -3.0087 H 0 0 0 0 0 0 -2.0577 -1.5591 -2.0351 H 0 0 0 0 0 0 0.2718 -1.0373 3.5726 H 0 0 0 0 0 0 -0.5501 -2.4332 2.9469 H 0 0 0 0 0 0 1.2642 -3.8828 1.3346 H 0 0 0 0 0 0 2.7509 -3.2499 2.0510 H 0 0 0 0 0 0 1.3682 -3.5954 3.0743 H 0 0 0 0 0 0 1.3727 0.7881 2.2598 H 0 0 0 0 0 0 2.5399 2.3491 0.8182 H 0 0 0 0 0 0 2.5166 -2.4863 -0.2792 H 0 0 0 0 0 0 4.4481 -2.8857 -1.5541 H 0 0 0 0 0 0 2.9779 -2.7160 -2.5457 H 0 0 0 0 0 0 4.5659 -2.4506 -3.2547 H 0 0 0 0 0 0 2.9011 3.4712 -1.2270 H 0 0 0 0 0 0 4.3862 3.3063 -0.2576 H 0 0 0 0 0 0 4.4813 3.5787 -1.9930 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03815016 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -132.395 > 7.07565e-05 > 1 $$$$ ZINC03814836 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 9.8000 0.0150 -1.5095 C 0 0 0 0 0 0 8.2760 0.1726 -1.4803 C 0 0 0 0 0 0 7.6566 -0.3781 -0.1881 C 0 0 0 0 0 0 6.2112 -0.2110 -0.1961 N 0 0 0 0 0 0 5.4128 -0.5766 0.8131 C 0 0 0 0 0 0 5.8280 -1.1188 1.8347 O 0 0 0 0 0 0 3.9445 -0.3544 0.5887 C 0 0 0 0 0 0 3.4743 0.7659 -0.1353 C 0 0 0 0 0 0 2.0920 0.9659 -0.3227 C 0 0 0 0 0 0 1.1601 0.0538 0.2187 C 0 0 0 0 0 0 1.6259 -1.0539 0.9539 C 0 0 0 0 0 0 3.0076 -1.2530 1.1422 C 0 0 0 0 0 0 -0.1640 0.2167 0.0559 N 0 0 0 0 0 0 -0.8718 1.2824 -0.6350 C 0 0 0 0 0 0 -2.3869 1.1258 -0.5961 C 0 0 0 0 0 0 -3.2235 2.1348 -1.1126 C 0 0 0 0 0 0 -4.5642 2.0439 -1.1014 N 0 0 0 0 0 0 -5.1015 0.9237 -0.5637 C 0 0 0 0 0 0 -4.2364 -0.0962 -0.0416 C 0 0 0 0 0 0 -2.8843 -0.0044 -0.0553 N 0 0 0 0 0 0 -4.9172 -1.2111 0.4874 C 0 0 0 0 0 0 -6.2417 -1.3517 0.5148 N 0 0 0 0 0 0 -6.9147 -0.3262 -0.0023 C 0 0 0 0 0 0 -6.4375 0.7926 -0.5356 N 0 0 0 0 0 0 -8.2360 -0.4356 0.0123 N 0 0 0 0 0 0 -4.2276 -2.2375 1.0067 N 0 0 0 0 0 0 10.2684 0.5471 -0.6808 H 0 0 0 0 0 0 10.0902 -1.0340 -1.4399 H 0 0 0 0 0 0 10.2157 0.4128 -2.4357 H 0 0 0 0 0 0 7.8489 -0.3405 -2.3432 H 0 0 0 0 0 0 8.0256 1.2289 -1.5896 H 0 0 0 0 0 0 8.0732 0.1349 0.6812 H 0 0 0 0 0 0 7.8942 -1.4376 -0.0741 H 0 0 0 0 0 0 5.7731 0.1694 -1.0188 H 0 0 0 0 0 0 4.1664 1.4887 -0.5410 H 0 0 0 0 0 0 1.7621 1.8293 -0.8800 H 0 0 0 0 0 0 0.9305 -1.7591 1.3851 H 0 0 0 0 0 0 3.3526 -2.1021 1.7158 H 0 0 0 0 0 0 -0.8011 -0.4607 0.4595 H 0 0 0 0 0 0 -0.6071 2.2401 -0.1847 H 0 0 0 0 0 0 -0.5515 1.3117 -1.6773 H 0 0 0 0 0 0 -2.8118 3.0354 -1.5436 H 0 0 0 0 0 0 -8.8129 0.3107 -0.3400 H 0 0 0 0 0 0 -8.6794 -1.2407 0.4232 H 0 0 0 0 0 0 -4.6974 -3.1036 1.2142 H 0 0 0 0 0 0 -3.2282 -2.2533 0.8689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814836 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -65.1986 > 9.05732e-05 > 1 $$$$ ZINC03814954 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.6380 0.9467 -1.0230 C 0 0 0 0 0 0 1.5857 -0.1542 -0.5431 C 0 0 0 0 0 0 1.0633 -1.4328 -0.2277 C 0 0 0 0 0 0 1.9658 -2.4382 0.1416 C 0 0 0 0 0 0 3.2887 -2.2602 0.2241 N 0 0 0 0 0 0 3.8026 -1.0472 -0.0375 C 0 0 0 0 0 0 2.9971 0.0408 -0.4055 C 0 0 0 0 0 0 3.6961 1.2581 -0.6065 C 0 0 0 0 0 0 5.0196 1.3527 -0.4869 N 0 0 0 0 0 0 5.6488 0.2450 -0.1653 C 0 0 0 0 0 0 5.1354 -0.9353 0.0797 N 0 0 0 0 0 0 7.0029 0.3407 -0.0529 N 0 0 0 0 0 0 3.1331 2.4352 -0.9040 N 0 0 0 0 0 0 -0.4237 -1.7773 -0.2769 C 0 0 0 0 0 0 -1.2666 -1.0148 0.6438 N 0 0 0 0 0 0 -0.7395 -0.8255 1.9934 C 0 0 0 0 0 0 -2.5253 -0.6320 0.3171 C 0 0 0 0 0 0 -3.3645 -1.5368 -0.3687 C 0 0 0 0 0 0 -4.6787 -1.1825 -0.7194 C 0 0 0 0 0 0 -5.1803 0.0973 -0.3912 C 0 0 0 0 0 0 -4.3412 1.0035 0.2842 C 0 0 0 0 0 0 -3.0123 0.6627 0.6438 C 0 0 0 0 0 0 -2.1555 1.5484 1.2718 O 0 0 0 0 0 0 -2.6473 2.8268 1.6435 C 0 0 0 0 0 0 -6.4523 0.5325 -0.6929 O 0 0 0 0 0 0 -7.3259 -0.3622 -1.3664 C 0 0 0 0 0 0 0.5030 1.6999 -0.2467 H 0 0 0 0 0 0 1.0132 1.4168 -1.9315 H 0 0 0 0 0 0 -0.3527 0.5825 -1.2841 H 0 0 0 0 0 0 1.6155 -3.4306 0.3841 H 0 0 0 0 0 0 7.4046 1.2626 -0.0212 H 0 0 0 0 0 0 7.4852 -0.4242 0.3897 H 0 0 0 0 0 0 2.1525 2.5832 -0.7357 H 0 0 0 0 0 0 3.7288 3.2480 -0.8622 H 0 0 0 0 0 0 -0.5582 -2.8379 -0.0589 H 0 0 0 0 0 0 -0.7674 -1.6397 -1.3034 H 0 0 0 0 0 0 -0.1779 -1.7001 2.3229 H 0 0 0 0 0 0 -0.0740 0.0379 2.0241 H 0 0 0 0 0 0 -1.5428 -0.6587 2.7122 H 0 0 0 0 0 0 -3.0109 -2.5257 -0.6176 H 0 0 0 0 0 0 -5.2810 -1.9135 -1.2360 H 0 0 0 0 0 0 -4.7517 1.9744 0.5102 H 0 0 0 0 0 0 -2.9446 3.4090 0.7703 H 0 0 0 0 0 0 -3.4899 2.7464 2.3316 H 0 0 0 0 0 0 -1.8584 3.3794 2.1534 H 0 0 0 0 0 0 -8.2873 0.1260 -1.5260 H 0 0 0 0 0 0 -6.9329 -0.6429 -2.3444 H 0 0 0 0 0 0 -7.5074 -1.2619 -0.7769 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814954 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -132.083 > 6.83601e-05 > 1 $$$$ ZINC03815021 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -3.9054 -3.7028 0.1623 C 0 0 0 0 0 0 -4.6145 -2.4771 0.2586 O 0 0 0 0 0 0 -3.9206 -1.2981 0.0722 C 0 0 0 0 0 0 -2.5213 -1.2292 -0.1350 C 0 0 0 0 0 0 -1.8789 0.0120 -0.3133 C 0 0 0 0 0 0 -2.6411 1.2003 -0.2850 C 0 0 0 0 0 0 -4.0418 1.1555 -0.0792 C 0 0 0 0 0 0 -4.6662 -0.0989 0.1007 C 0 0 0 0 0 0 -6.0227 -0.1560 0.2866 O 0 0 0 0 0 0 -6.4005 -0.0648 1.6491 C 0 0 0 0 0 0 -4.8501 2.2742 -0.0361 O 0 0 0 0 0 0 -4.2637 3.5441 -0.2762 C 0 0 0 0 0 0 -0.5435 0.0262 -0.5062 N 0 0 0 0 0 0 0.2887 1.1765 -0.8215 C 0 0 0 0 0 0 1.7713 0.8606 -0.7975 C 0 0 0 0 0 0 2.3685 0.2475 0.3148 C 0 0 0 0 0 0 3.7552 -0.0027 0.2854 C 0 0 0 0 0 0 4.4463 -0.6169 1.3422 C 0 0 0 0 0 0 5.7566 -0.8502 1.2818 N 0 0 0 0 0 0 6.3553 -0.4695 0.1700 C 0 0 0 0 0 0 5.8267 0.1231 -0.8791 N 0 0 0 0 0 0 4.5055 0.3608 -0.8328 C 0 0 0 0 0 0 3.9297 0.9635 -1.8913 N 0 0 0 0 0 0 2.6075 1.2071 -1.8718 C 0 0 0 0 0 0 7.6937 -0.7130 0.1032 N 0 0 0 0 0 0 3.8573 -1.0133 2.4788 N 0 0 0 0 0 0 -4.6013 -4.5309 0.2960 H 0 0 0 0 0 0 -3.1438 -3.7846 0.9388 H 0 0 0 0 0 0 -3.4399 -3.8190 -0.8173 H 0 0 0 0 0 0 -1.9251 -2.1275 -0.1570 H 0 0 0 0 0 0 -2.1445 2.1462 -0.4221 H 0 0 0 0 0 0 -5.9770 -0.8839 2.2321 H 0 0 0 0 0 0 -6.0779 0.8805 2.0875 H 0 0 0 0 0 0 -7.4858 -0.1201 1.7314 H 0 0 0 0 0 0 -5.0385 4.3097 -0.2381 H 0 0 0 0 0 0 -3.5205 3.7899 0.4834 H 0 0 0 0 0 0 -3.8032 3.5909 -1.2640 H 0 0 0 0 0 0 -0.1036 -0.8728 -0.6474 H 0 0 0 0 0 0 0.0078 1.5625 -1.8032 H 0 0 0 0 0 0 0.1035 1.9734 -0.0995 H 0 0 0 0 0 0 1.7643 -0.0244 1.1673 H 0 0 0 0 0 0 2.2057 1.6927 -2.7491 H 0 0 0 0 0 0 8.2116 -0.2597 -0.6317 H 0 0 0 0 0 0 8.1656 -0.9673 0.9548 H 0 0 0 0 0 0 4.4432 -1.3824 3.2131 H 0 0 0 0 0 0 2.9148 -0.7647 2.7267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03815021 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -134.429 > 9.87605e-05 > 1 $$$$ ZINC03814830 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.3355 -1.9119 -0.2832 C 0 0 0 0 0 0 -2.4635 -0.9002 -0.1726 C 0 0 0 0 0 0 -3.7905 -1.3686 -0.0684 C 0 0 0 0 0 0 -4.8725 -0.4689 0.0222 C 0 0 0 0 0 0 -4.6102 0.9163 0.0052 C 0 0 0 0 0 0 -3.2903 1.4057 -0.0936 C 0 0 0 0 0 0 -2.2077 0.4938 -0.1809 C 0 0 0 0 0 0 -0.9365 0.9421 -0.2611 N 0 0 0 0 0 0 -0.4240 1.5103 -1.5019 C 0 0 0 0 0 0 -0.1221 1.0206 0.9501 C 0 0 0 0 0 0 1.3822 0.9296 0.7385 C 0 0 0 0 0 0 2.2103 2.0579 0.9008 C 0 0 0 0 0 0 3.5410 2.0170 0.7082 N 0 0 0 0 0 0 4.0705 0.8259 0.3415 C 0 0 0 0 0 0 3.2131 -0.3138 0.1861 C 0 0 0 0 0 0 1.8750 -0.2695 0.3833 N 0 0 0 0 0 0 3.8809 -1.4924 -0.1987 C 0 0 0 0 0 0 5.1920 -1.5849 -0.4224 N 0 0 0 0 0 0 5.8606 -0.4489 -0.2376 C 0 0 0 0 0 0 5.3946 0.7401 0.1275 N 0 0 0 0 0 0 7.1687 -0.5094 -0.4483 N 0 0 0 0 0 0 3.1887 -2.6273 -0.3733 N 0 0 0 0 0 0 -3.0693 2.9082 -0.0948 C 0 0 0 0 0 0 -6.2853 -0.9782 0.1354 C 0 0 0 0 0 0 -6.4797 -2.2146 0.1468 O 0 0 0 0 0 0 -7.2182 -0.1474 0.2165 O 0 5 0 0 0 0 -0.6610 -1.6440 -1.0963 H 0 0 0 0 0 0 -0.7641 -1.9425 0.6436 H 0 0 0 0 0 0 -1.7213 -2.9118 -0.4811 H 0 0 0 0 0 0 -4.0032 -2.4281 -0.0583 H 0 0 0 0 0 0 -5.4478 1.5956 0.0737 H 0 0 0 0 0 0 -0.0619 2.5265 -1.3459 H 0 0 0 0 0 0 0.3944 0.9031 -1.8901 H 0 0 0 0 0 0 -1.2027 1.5420 -2.2660 H 0 0 0 0 0 0 -0.3560 1.9538 1.4628 H 0 0 0 0 0 0 -0.4166 0.2238 1.6349 H 0 0 0 0 0 0 1.7970 3.0153 1.1812 H 0 0 0 0 0 0 7.7439 0.3049 -0.3096 H 0 0 0 0 0 0 7.6042 -1.3795 -0.7056 H 0 0 0 0 0 0 3.6014 -3.3972 -0.8722 H 0 0 0 0 0 0 2.1802 -2.5477 -0.3670 H 0 0 0 0 0 0 -2.7261 3.2356 -1.0754 H 0 0 0 0 0 0 -3.9910 3.4416 0.1376 H 0 0 0 0 0 0 -2.3238 3.1867 0.6486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 1 26 -1 M END > dhfr_clustered_3D_MM.sdf > ZINC03814830 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -52.9971 > 5.30959e-05 > 1 $$$$ ZINC03814953 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.6634 1.0035 -1.0724 C 0 0 0 0 0 0 1.5113 -0.1332 -0.4984 C 0 0 0 0 0 0 0.8781 -1.3282 -0.0769 C 0 0 0 0 0 0 1.6885 -2.3764 0.3773 C 0 0 0 0 0 0 3.0225 -2.3117 0.4474 N 0 0 0 0 0 0 3.6413 -1.1748 0.0894 C 0 0 0 0 0 0 2.9352 -0.0547 -0.3740 C 0 0 0 0 0 0 3.7397 1.0726 -0.6783 C 0 0 0 0 0 0 5.0669 1.0580 -0.5641 N 0 0 0 0 0 0 5.5947 -0.0656 -0.1334 C 0 0 0 0 0 0 4.9795 -1.1734 0.1995 N 0 0 0 0 0 0 6.9513 -0.0775 -0.0122 N 0 0 0 0 0 0 3.2840 2.2638 -1.0834 N 0 0 0 0 0 0 -0.6342 -1.5401 -0.0991 C 0 0 0 0 0 0 -1.3993 -0.6287 0.7519 N 0 0 0 0 0 0 -0.8496 -0.3787 2.0825 C 0 0 0 0 0 0 -2.6303 -0.1789 0.3991 C 0 0 0 0 0 0 -3.5405 -1.0646 -0.2213 C 0 0 0 0 0 0 -4.8312 -0.6530 -0.6011 C 0 0 0 0 0 0 -5.2161 0.6843 -0.3547 C 0 0 0 0 0 0 -4.3191 1.5812 0.2535 C 0 0 0 0 0 0 -3.0176 1.1686 0.6342 C 0 0 0 0 0 0 -2.0943 2.0307 1.1959 O 0 0 0 0 0 0 -2.4886 3.3632 1.4842 C 0 0 0 0 0 0 -5.6408 -1.5978 -1.1936 O 0 0 0 0 0 0 -6.9531 -1.2130 -1.5763 C 0 0 0 0 0 0 1.0734 1.3582 -2.0175 H 0 0 0 0 0 0 -0.3578 0.7091 -1.3022 H 0 0 0 0 0 0 0.6019 1.8296 -0.3640 H 0 0 0 0 0 0 1.2515 -3.3095 0.7011 H 0 0 0 0 0 0 7.4599 0.6577 -0.4738 H 0 0 0 0 0 0 7.3898 -0.9765 0.1023 H 0 0 0 0 0 0 3.9538 3.0179 -1.0803 H 0 0 0 0 0 0 2.3287 2.5156 -0.8941 H 0 0 0 0 0 0 -0.9704 -1.4601 -1.1342 H 0 0 0 0 0 0 -0.8628 -2.5618 0.2082 H 0 0 0 0 0 0 -0.1164 0.4276 2.0455 H 0 0 0 0 0 0 -1.6319 -0.0928 2.7868 H 0 0 0 0 0 0 -0.3583 -1.2677 2.4790 H 0 0 0 0 0 0 -3.2610 -2.0916 -0.3996 H 0 0 0 0 0 0 -6.1940 1.0505 -0.6267 H 0 0 0 0 0 0 -4.6575 2.5930 0.4094 H 0 0 0 0 0 0 -3.3294 3.3900 2.1786 H 0 0 0 0 0 0 -1.6573 3.8882 1.9545 H 0 0 0 0 0 0 -2.7488 3.9075 0.5755 H 0 0 0 0 0 0 -7.5412 -0.8910 -0.7159 H 0 0 0 0 0 0 -6.9337 -0.4160 -2.3209 H 0 0 0 0 0 0 -7.4626 -2.0673 -2.0219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814953 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -128.428 > 0.000135898 > 1 $$$$ ZINC03814888 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.0687 0.2392 3.2370 C 0 0 0 0 0 0 -1.5515 -1.0241 2.5177 C 0 0 0 0 0 0 -1.4850 -0.8912 1.0653 N 0 0 0 0 0 0 -0.6063 -1.8262 0.3670 C 0 0 0 0 0 0 0.8895 -1.4899 0.5360 C 0 0 1 0 0 0 1.7689 -2.5604 -0.1340 C 0 0 0 0 0 0 3.2660 -2.2937 0.0795 C 0 0 0 0 0 0 3.6528 -0.8697 -0.2670 C 0 0 0 0 0 0 2.6982 0.1649 -0.2970 C 0 0 0 0 0 0 3.1917 1.4332 -0.6311 C 0 0 0 0 0 0 4.4842 1.6539 -0.8946 N 0 0 0 0 0 0 5.2767 0.5978 -0.8237 C 0 0 0 0 0 0 4.9517 -0.6478 -0.5352 N 0 0 0 0 0 0 6.5888 0.8146 -1.0911 N 0 0 0 0 0 0 2.3903 2.4965 -0.7025 N 0 0 0 0 0 0 1.2224 -0.0803 0.0005 C 0 0 0 0 0 0 -2.5056 -0.3124 0.3947 C 0 0 0 0 0 0 -3.6136 -1.1043 0.0267 C 0 0 0 0 0 0 -4.7040 -0.5580 -0.6752 C 0 0 0 0 0 0 -4.6727 0.8151 -1.0130 C 0 0 0 0 0 0 -3.5705 1.6132 -0.6526 C 0 0 0 0 0 0 -2.4722 1.0635 0.0546 C 0 0 0 0 0 0 -1.3644 1.8022 0.4231 O 0 0 0 0 0 0 -1.3419 3.1890 0.1248 C 0 0 0 0 0 0 -5.7394 -1.4119 -0.9885 O 0 0 0 0 0 0 -6.8514 -0.8862 -1.6982 C 0 0 0 0 0 0 -0.0401 0.4784 2.9679 H 0 0 0 0 0 0 -1.6895 1.0995 2.9872 H 0 0 0 0 0 0 -1.1075 0.1076 4.3181 H 0 0 0 0 0 0 -2.5794 -1.2411 2.8129 H 0 0 0 0 0 0 -0.9564 -1.8771 2.8467 H 0 0 0 0 0 0 -0.8063 -2.8348 0.7315 H 0 0 0 0 0 0 -0.8555 -1.8367 -0.6959 H 0 0 0 0 0 0 1.1297 -1.5066 1.6002 H 0 0 0 0 0 0 1.5180 -3.5530 0.2397 H 0 0 0 0 0 0 1.5611 -2.5683 -1.2048 H 0 0 0 0 0 0 3.5310 -2.4670 1.1226 H 0 0 0 0 0 0 3.8592 -2.9883 -0.5162 H 0 0 0 0 0 0 6.8009 1.6716 -1.5718 H 0 0 0 0 0 0 7.1317 -0.0041 -1.3037 H 0 0 0 0 0 0 1.4807 2.4314 -0.2751 H 0 0 0 0 0 0 2.8346 3.3998 -0.7131 H 0 0 0 0 0 0 0.6700 0.1031 -0.9223 H 0 0 0 0 0 0 0.8780 0.6627 0.7189 H 0 0 0 0 0 0 -3.6312 -2.1513 0.2888 H 0 0 0 0 0 0 -5.4824 1.2829 -1.5514 H 0 0 0 0 0 0 -3.5931 2.6529 -0.9370 H 0 0 0 0 0 0 -1.3665 3.3651 -0.9514 H 0 0 0 0 0 0 -2.1722 3.7135 0.5995 H 0 0 0 0 0 0 -0.4183 3.6224 0.5079 H 0 0 0 0 0 0 -6.5545 -0.4977 -2.6733 H 0 0 0 0 0 0 -7.5778 -1.6809 -1.8680 H 0 0 0 0 0 0 -7.3505 -0.0994 -1.1311 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814888 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 5_S_4_16_6_34 > -128.322 > 6.34073e-05 > 1 $$$$ ZINC03814868 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.4923 -3.7059 -0.1110 C 0 0 0 0 0 0 4.9812 -2.4131 0.2112 O 0 0 0 0 0 0 4.1568 -1.3271 -0.0018 C 0 0 0 0 0 0 2.8688 -1.4181 -0.5830 C 0 0 0 0 0 0 2.0895 -0.2611 -0.7726 C 0 0 0 0 0 0 2.5848 0.9960 -0.3769 C 0 0 0 0 0 0 3.8697 1.1108 0.2060 C 0 0 0 0 0 0 4.6454 -0.0579 0.3841 C 0 0 0 0 0 0 5.8858 0.0354 0.9600 O 0 0 0 0 0 0 6.9132 0.3015 0.0217 C 0 0 0 0 0 0 4.4217 2.3075 0.6156 O 0 0 0 0 0 0 3.6468 3.4890 0.4817 C 0 0 0 0 0 0 0.7073 -0.3637 -1.3767 C 0 0 0 0 0 0 -0.3245 -0.1287 -0.3835 N 0 0 0 0 0 0 -1.6523 -0.1019 -0.5693 C 0 0 0 0 0 0 -2.2283 -0.2815 -1.8453 C 0 0 0 0 0 0 -3.6253 -0.2410 -1.9993 C 0 0 0 0 0 0 -4.4696 -0.0256 -0.8942 C 0 0 0 0 0 0 -3.8846 0.1471 0.3836 C 0 0 0 0 0 0 -2.4838 0.1134 0.5456 C 0 0 0 0 0 0 -4.7814 0.3563 1.4466 C 0 0 0 0 0 0 -6.1060 0.3955 1.2612 N 0 0 0 0 0 0 -6.5283 0.2184 0.0208 C 0 0 0 0 0 0 -5.8035 0.0150 -1.0617 N 0 0 0 0 0 0 -7.8734 0.2508 -0.1649 N 0 0 0 0 0 0 -4.3813 0.5300 2.7131 N 0 0 0 0 0 0 5.2485 -4.4487 0.1425 H 0 0 0 0 0 0 4.2841 -3.7987 -1.1776 H 0 0 0 0 0 0 3.5923 -3.9452 0.4571 H 0 0 0 0 0 0 2.4569 -2.3676 -0.8872 H 0 0 0 0 0 0 1.9548 1.8587 -0.5300 H 0 0 0 0 0 0 6.7516 1.2537 -0.4853 H 0 0 0 0 0 0 7.8726 0.3535 0.5359 H 0 0 0 0 0 0 6.9761 -0.4882 -0.7284 H 0 0 0 0 0 0 3.4117 3.6953 -0.5632 H 0 0 0 0 0 0 2.7219 3.4269 1.0566 H 0 0 0 0 0 0 4.2157 4.3363 0.8644 H 0 0 0 0 0 0 0.6194 0.3691 -2.1805 H 0 0 0 0 0 0 0.5682 -1.3493 -1.8241 H 0 0 0 0 0 0 0.0249 -0.0128 0.5578 H 0 0 0 0 0 0 -1.6131 -0.4483 -2.7162 H 0 0 0 0 0 0 -4.0704 -0.3746 -2.9722 H 0 0 0 0 0 0 -2.0520 0.2597 1.5229 H 0 0 0 0 0 0 -8.4278 0.6301 0.5845 H 0 0 0 0 0 0 -8.2011 0.3502 -1.1109 H 0 0 0 0 0 0 -3.4578 0.2547 3.0007 H 0 0 0 0 0 0 -5.0970 0.5207 3.4235 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814868 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -137.78 > 7.06103e-05 > 1 $$$$ ZINC01489187 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.5440 -0.1117 1.8951 C 0 0 0 0 0 0 2.2040 -0.3658 0.5387 C 0 0 0 0 0 0 1.4024 -0.7371 -0.5693 C 0 0 0 0 0 0 2.0430 -0.9726 -1.7937 C 0 0 0 0 0 0 3.3623 -0.8578 -1.9795 N 0 0 0 0 0 0 4.1406 -0.4989 -0.9459 C 0 0 0 0 0 0 3.6150 -0.2447 0.3304 C 0 0 0 0 0 0 4.5768 0.1228 1.3065 C 0 0 0 0 0 0 5.8763 0.2209 1.0310 N 0 0 0 0 0 0 6.2253 -0.0509 -0.2060 C 0 0 0 0 0 0 5.4535 -0.3973 -1.2062 N 0 0 0 0 0 0 7.5555 0.0414 -0.4834 N 0 0 0 0 0 0 4.3142 0.4121 2.5867 N 0 0 0 0 0 0 -0.1076 -0.9149 -0.5014 C 0 0 0 0 0 0 -0.8243 0.3416 -0.3647 N 0 0 0 0 0 0 -2.1477 0.5403 -0.2267 C 0 0 0 0 0 0 -3.0571 -0.5355 -0.1513 C 0 0 0 0 0 0 -4.4382 -0.2949 -0.0092 C 0 0 0 0 0 0 -4.9033 1.0345 0.0663 C 0 0 0 0 0 0 -3.9994 2.1121 -0.0086 C 0 0 0 0 0 0 -2.6106 1.8742 -0.1572 C 0 0 0 0 0 0 -1.6615 2.8747 -0.2369 O 0 0 0 0 0 0 -2.1002 4.2244 -0.1951 C 0 0 0 0 0 0 -5.4046 -1.4661 0.0806 C 0 0 0 0 0 0 -6.6458 -1.0934 -0.2336 F 0 0 0 0 0 0 -5.0331 -2.4387 -0.7521 F 0 0 0 0 0 0 -5.4007 -1.9408 1.3251 F 0 0 0 0 0 0 1.7285 0.9122 2.2209 H 0 0 0 0 0 0 0.4638 -0.2364 1.8943 H 0 0 0 0 0 0 1.9281 -0.8062 2.6420 H 0 0 0 0 0 0 1.4744 -1.2600 -2.6660 H 0 0 0 0 0 0 8.1342 0.5204 0.1860 H 0 0 0 0 0 0 7.8202 0.0516 -1.4547 H 0 0 0 0 0 0 5.1001 0.5358 3.2072 H 0 0 0 0 0 0 3.4282 0.1906 3.0063 H 0 0 0 0 0 0 -0.4554 -1.4162 -1.4064 H 0 0 0 0 0 0 -0.3543 -1.5821 0.3257 H 0 0 0 0 0 0 -0.2872 1.1978 -0.4460 H 0 0 0 0 0 0 -2.7130 -1.5572 -0.2001 H 0 0 0 0 0 0 -5.9596 1.2284 0.1840 H 0 0 0 0 0 0 -4.3981 3.1127 0.0521 H 0 0 0 0 0 0 -2.7730 4.4514 -1.0233 H 0 0 0 0 0 0 -2.5965 4.4536 0.7488 H 0 0 0 0 0 0 -1.2378 4.8854 -0.2818 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC01489187 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -140.297 > 5.97306e-05 > 1 $$$$ ZINC00598852 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.7766 -0.0018 -1.8949 C 0 0 0 0 0 0 2.4388 0.3048 -0.5487 C 0 0 0 0 0 0 1.6659 0.9138 0.4826 C 0 0 0 0 0 0 2.2498 1.1961 1.7303 C 0 0 0 0 0 0 3.5954 0.8923 1.9688 C 0 0 0 0 0 0 4.3908 0.2991 0.9758 C 0 0 0 0 0 0 3.8191 -0.0027 -0.2950 C 0 0 0 0 0 0 4.7372 -0.6003 -1.2045 C 0 0 0 0 0 0 6.0124 -0.8549 -0.8887 N 0 0 0 0 0 0 6.3950 -0.5240 0.3270 C 0 0 0 0 0 0 5.6763 0.0362 1.2716 N 0 0 0 0 0 0 7.6889 -0.7896 0.6436 N 0 0 0 0 0 0 4.4459 -0.9729 -2.4562 N 0 0 0 0 0 0 0.1976 1.2764 0.3115 C 0 0 0 0 0 0 -0.6627 0.1069 0.3581 N 0 0 0 0 0 0 -1.9986 0.0552 0.1856 C 0 0 0 0 0 0 -2.6443 -1.1937 0.2721 C 0 0 0 0 0 0 -4.0456 -1.2982 0.0959 C 0 0 0 0 0 0 -4.7898 -0.1263 -0.1663 C 0 0 0 0 0 0 -4.1604 1.1350 -0.2587 C 0 0 0 0 0 0 -2.7578 1.2156 -0.0786 C 0 0 0 0 0 0 -4.9678 2.2251 -0.5164 O 0 0 0 0 0 0 -4.3586 3.4975 -0.6720 C 0 0 0 0 0 0 -6.1444 -0.2166 -0.3528 O 0 0 0 0 0 0 -6.8796 -0.0899 0.8517 C 0 0 0 0 0 0 -4.7445 -2.4868 0.1698 O 0 0 0 0 0 0 -4.0185 -3.6867 0.3879 C 0 0 0 0 0 0 2.2796 0.5382 -2.6976 H 0 0 0 0 0 0 1.8118 -1.0719 -2.0991 H 0 0 0 0 0 0 0.7271 0.2744 -1.9581 H 0 0 0 0 0 0 1.6613 1.6472 2.5161 H 0 0 0 0 0 0 4.0418 1.1102 2.9266 H 0 0 0 0 0 0 8.3108 -0.9890 -0.1218 H 0 0 0 0 0 0 8.0571 -0.3363 1.4627 H 0 0 0 0 0 0 3.4905 -1.0198 -2.7655 H 0 0 0 0 0 0 5.1289 -1.5173 -2.9591 H 0 0 0 0 0 0 0.0579 1.8240 -0.6212 H 0 0 0 0 0 0 -0.1034 1.9614 1.1058 H 0 0 0 0 0 0 -0.1765 -0.7575 0.5539 H 0 0 0 0 0 0 -2.0486 -2.0692 0.4755 H 0 0 0 0 0 0 -2.2559 2.1668 -0.1410 H 0 0 0 0 0 0 -3.8571 3.8138 0.2436 H 0 0 0 0 0 0 -3.6449 3.5003 -1.4970 H 0 0 0 0 0 0 -5.1263 4.2372 -0.8988 H 0 0 0 0 0 0 -6.7007 0.8769 1.3242 H 0 0 0 0 0 0 -7.9455 -0.1675 0.6386 H 0 0 0 0 0 0 -6.6199 -0.8787 1.5591 H 0 0 0 0 0 0 -3.2938 -3.8650 -0.4077 H 0 0 0 0 0 0 -3.5055 -3.6728 1.3504 H 0 0 0 0 0 0 -4.7111 -4.5282 0.3964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC00598852 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -84.1745 > 8.84573e-05 > 1 $$$$ ZINC03814926 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.1059 -4.6001 -0.4415 C 0 0 0 0 0 0 0.1426 -3.1503 -0.6234 N 0 0 0 0 0 0 1.3244 -2.6570 -1.3429 C 0 0 0 0 0 0 2.1119 -1.5705 -0.6193 C 0 0 0 0 0 0 2.4117 -1.6890 0.7514 C 0 0 0 0 0 0 3.1157 -0.6470 1.3867 C 0 0 0 0 0 0 3.5033 0.4832 0.6397 C 0 0 0 0 0 0 3.1540 0.5008 -0.7433 C 0 0 0 0 0 0 2.4695 -0.4996 -1.3553 N 0 0 0 0 0 0 3.5709 1.6584 -1.4384 C 0 0 0 0 0 0 4.2238 2.6753 -0.8521 N 0 0 0 0 0 0 4.4778 2.5255 0.4387 C 0 0 0 0 0 0 4.1714 1.5031 1.2180 N 0 0 0 0 0 0 5.1361 3.5439 1.0418 N 0 0 0 0 0 0 3.3084 1.7942 -2.7450 N 0 0 0 0 0 0 -0.8247 -2.3308 -0.1328 C 0 0 0 0 0 0 -1.0292 -1.0365 -0.6657 C 0 0 0 0 0 0 -2.0261 -0.1852 -0.1510 C 0 0 0 0 0 0 -2.8554 -0.6058 0.9151 C 0 0 0 0 0 0 -2.6567 -1.9009 1.4455 C 0 0 0 0 0 0 -1.6583 -2.7498 0.9296 C 0 0 0 0 0 0 -3.9281 0.2630 1.4995 C 0 0 0 0 0 0 -4.6440 -0.1253 2.4277 O 0 0 0 0 0 0 -4.1359 1.6787 0.9170 C 0 0 0 0 0 0 -3.0264 2.4084 1.0536 F 0 0 0 0 0 0 -4.4573 1.6092 -0.3770 F 0 0 0 0 0 0 -5.1253 2.3105 1.5533 F 0 0 0 0 0 0 0.5179 -4.8743 0.5304 H 0 0 0 0 0 0 -0.9171 -4.9748 -0.4989 H 0 0 0 0 0 0 0.6755 -5.1230 -1.2108 H 0 0 0 0 0 0 2.0222 -3.4701 -1.5449 H 0 0 0 0 0 0 1.0111 -2.2877 -2.3205 H 0 0 0 0 0 0 2.0808 -2.5589 1.2992 H 0 0 0 0 0 0 3.3536 -0.6989 2.4382 H 0 0 0 0 0 0 5.5877 4.2119 0.4396 H 0 0 0 0 0 0 5.5410 3.3514 1.9425 H 0 0 0 0 0 0 2.6566 1.1152 -3.1131 H 0 0 0 0 0 0 3.3069 2.7182 -3.1423 H 0 0 0 0 0 0 -0.4244 -0.6724 -1.4830 H 0 0 0 0 0 0 -2.1299 0.7917 -0.5985 H 0 0 0 0 0 0 -3.2711 -2.2548 2.2621 H 0 0 0 0 0 0 -1.5378 -3.7239 1.3785 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814926 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -37.5089 > 4.06723e-05 > 1 $$$$ ZINC03814952 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -7.3689 -3.3311 0.1991 C 0 0 0 0 0 0 -6.7719 -1.9229 0.2023 C 0 0 0 0 0 0 -5.3646 -2.0344 0.0472 O 0 0 0 0 0 0 -4.6142 -0.8785 0.0161 C 0 0 0 0 0 0 -5.1514 0.4254 0.1392 C 0 0 0 0 0 0 -4.3081 1.5524 0.0967 C 0 0 0 0 0 0 -2.9099 1.4019 -0.0697 C 0 0 0 0 0 0 -2.3740 0.1014 -0.1928 C 0 0 0 0 0 0 -3.2234 -1.0253 -0.1493 C 0 0 0 0 0 0 -1.0423 -0.0148 -0.3501 N 0 0 0 0 0 0 -0.2578 -1.2237 -0.5296 C 0 0 0 0 0 0 1.2402 -0.9606 -0.5896 C 0 0 0 0 0 0 1.8952 -1.1372 -1.8161 C 0 0 0 0 0 0 3.2067 -0.9459 -1.9956 N 0 0 0 0 0 0 3.9605 -0.5604 -0.9535 C 0 0 0 0 0 0 3.4186 -0.3567 0.3249 C 0 0 0 0 0 0 2.0170 -0.5653 0.5275 C 0 0 0 0 0 0 1.3416 -0.3802 1.8875 C 0 0 0 0 0 0 4.3546 0.0529 1.3091 C 0 0 0 0 0 0 5.6473 0.2283 1.0399 N 0 0 0 0 0 0 6.0145 -0.0062 -0.1995 C 0 0 0 0 0 0 5.2664 -0.3803 -1.2077 N 0 0 0 0 0 0 7.3381 0.1655 -0.4709 N 0 0 0 0 0 0 4.0711 0.3130 2.5913 N 0 0 0 0 0 0 -2.0184 2.4567 -0.1193 O 0 0 0 0 0 0 -2.5261 3.7780 -0.0180 C 0 0 0 0 0 0 -1.3492 4.7503 -0.1123 C 0 0 0 0 0 0 -7.1478 -3.8458 -0.7362 H 0 0 0 0 0 0 -6.9614 -3.9289 1.0145 H 0 0 0 0 0 0 -8.4520 -3.2972 0.3159 H 0 0 0 0 0 0 -7.0134 -1.4244 1.1424 H 0 0 0 0 0 0 -7.2006 -1.3411 -0.6152 H 0 0 0 0 0 0 -6.2100 0.5902 0.2676 H 0 0 0 0 0 0 -4.7618 2.5257 0.1948 H 0 0 0 0 0 0 -2.8205 -2.0217 -0.2435 H 0 0 0 0 0 0 -0.5606 0.8746 -0.4083 H 0 0 0 0 0 0 -0.5802 -1.7115 -1.4512 H 0 0 0 0 0 0 -0.4674 -1.9310 0.2741 H 0 0 0 0 0 0 1.3450 -1.4402 -2.6949 H 0 0 0 0 0 0 1.4459 0.6511 2.2256 H 0 0 0 0 0 0 0.2747 -0.5909 1.8863 H 0 0 0 0 0 0 1.7793 -1.0521 2.6254 H 0 0 0 0 0 0 7.8861 0.6676 0.2073 H 0 0 0 0 0 0 7.6035 0.2061 -1.4412 H 0 0 0 0 0 0 4.8386 0.4969 3.2196 H 0 0 0 0 0 0 3.1813 0.0849 2.9992 H 0 0 0 0 0 0 -3.2331 3.9782 -0.8247 H 0 0 0 0 0 0 -3.0414 3.9168 0.9337 H 0 0 0 0 0 0 -0.8240 4.6358 -1.0608 H 0 0 0 0 0 0 -1.6886 5.7836 -0.0394 H 0 0 0 0 0 0 -0.6327 4.5748 0.6904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814952 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -140.331 > 9.78437e-05 > 1 $$$$ ZINC03814852 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.5971 3.3228 -0.6254 C 0 0 0 0 0 0 4.4694 2.2032 -0.6275 O 0 0 0 0 0 0 3.9932 1.0000 -0.1476 C 0 0 0 0 0 0 2.7103 0.8361 0.4275 C 0 0 0 0 0 0 2.2909 -0.4246 0.8951 C 0 0 0 0 0 0 3.1504 -1.5351 0.7918 C 0 0 0 0 0 0 4.4390 -1.3941 0.2218 C 0 0 0 0 0 0 4.8486 -0.1223 -0.2392 C 0 0 0 0 0 0 6.0904 0.0154 -0.8034 O 0 0 0 0 0 0 7.0733 0.4525 0.1185 C 0 0 0 0 0 0 5.3386 -2.4325 0.0920 O 0 0 0 0 0 0 4.9241 -3.7365 0.4682 C 0 0 0 0 0 0 0.9120 -0.5807 1.4986 C 0 0 0 0 0 0 -0.1320 -0.1924 0.5679 N 0 0 0 0 0 0 -1.4609 -0.1431 0.7617 C 0 0 0 0 0 0 -2.0164 -0.4666 2.0134 C 0 0 0 0 0 0 -3.4037 -0.4087 2.1944 C 0 0 0 0 0 0 -4.2577 -0.0312 1.1440 C 0 0 0 0 0 0 -3.7111 0.2975 -0.1264 C 0 0 0 0 0 0 -2.2988 0.2405 -0.3138 C 0 0 0 0 0 0 -1.5255 0.6285 -1.8251 Cl 0 0 0 0 0 0 -4.6754 0.6596 -1.1015 C 0 0 0 0 0 0 -5.9889 0.6890 -0.8369 N 0 0 0 0 0 0 -6.3551 0.3654 0.3869 C 0 0 0 0 0 0 -5.5803 0.0031 1.3854 N 0 0 0 0 0 0 -7.6867 0.4040 0.6492 N 0 0 0 0 0 0 -4.4002 1.0019 -2.3654 N 0 0 0 0 0 0 3.3127 3.6042 0.3893 H 0 0 0 0 0 0 4.1073 4.1758 -1.0725 H 0 0 0 0 0 0 2.6990 3.1306 -1.2141 H 0 0 0 0 0 0 2.0252 1.6646 0.5220 H 0 0 0 0 0 0 2.8013 -2.4891 1.1542 H 0 0 0 0 0 0 7.1763 -0.2506 0.9463 H 0 0 0 0 0 0 8.0379 0.5241 -0.3834 H 0 0 0 0 0 0 6.8315 1.4362 0.5230 H 0 0 0 0 0 0 4.0531 -4.0591 -0.1038 H 0 0 0 0 0 0 5.7303 -4.4413 0.2655 H 0 0 0 0 0 0 4.6995 -3.7910 1.5342 H 0 0 0 0 0 0 0.8549 0.0379 2.3957 H 0 0 0 0 0 0 0.7553 -1.6150 1.8093 H 0 0 0 0 0 0 0.1802 0.0107 -0.3753 H 0 0 0 0 0 0 -1.3925 -0.7601 2.8436 H 0 0 0 0 0 0 -3.8370 -0.6542 3.1519 H 0 0 0 0 0 0 -8.0061 -0.0426 1.4923 H 0 0 0 0 0 0 -8.3099 0.4661 -0.1387 H 0 0 0 0 0 0 -3.4506 1.0481 -2.7090 H 0 0 0 0 0 0 -5.1445 1.2735 -2.9887 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 25 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814852 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -119.422 > 0.000180027 > 1 $$$$ ZINC03814865 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.0860 -3.1559 -0.7068 C 0 0 0 0 0 0 -0.2329 -1.8977 -1.4329 N 0 0 0 0 0 0 1.0019 -1.4465 -2.0777 C 0 0 0 0 0 0 1.7997 -0.4601 -1.2377 C 0 0 0 0 0 0 1.4369 0.9008 -1.2410 C 0 0 0 0 0 0 2.1482 1.8325 -0.4659 C 0 0 0 0 0 0 3.2328 1.4121 0.3401 C 0 0 0 0 0 0 3.5926 0.0437 0.3489 C 0 0 0 0 0 0 2.8942 -0.8970 -0.4561 C 0 0 0 0 0 0 3.2079 -2.2394 -0.4806 O 0 0 0 0 0 0 4.5846 -2.5744 -0.5912 C 0 0 0 0 0 0 4.6206 -0.3603 1.1615 O 0 0 0 0 0 0 4.2045 -0.6176 2.4920 C 0 0 0 0 0 0 3.9673 2.2652 1.1390 O 0 0 0 0 0 0 3.6403 3.6464 1.1323 C 0 0 0 0 0 0 -1.2955 -1.0835 -1.2544 C 0 0 0 0 0 0 -1.7650 -0.2761 -2.3136 C 0 0 0 0 0 0 -2.8629 0.5829 -2.1249 C 0 0 0 0 0 0 -3.5151 0.6580 -0.8805 C 0 0 0 0 0 0 -3.0435 -0.1486 0.1820 C 0 0 0 0 0 0 -1.9476 -1.0178 -0.0045 C 0 0 0 0 0 0 -3.7307 -0.0231 1.4021 C 0 0 0 0 0 0 -4.7731 0.8036 1.5480 N 0 0 0 0 0 0 -5.1174 1.5035 0.4804 C 0 0 0 0 0 0 -4.5636 1.4845 -0.7162 N 0 0 0 0 0 0 -6.1710 2.3473 0.6313 N 0 0 0 0 0 0 -3.3955 -0.7133 2.4999 N 0 0 0 0 0 0 0.4549 -2.9958 0.2271 H 0 0 0 0 0 0 -1.0566 -3.5964 -0.4748 H 0 0 0 0 0 0 0.4691 -3.8876 -1.2950 H 0 0 0 0 0 0 0.7785 -0.9818 -3.0374 H 0 0 0 0 0 0 1.6314 -2.3017 -2.3271 H 0 0 0 0 0 0 0.6011 1.2340 -1.8377 H 0 0 0 0 0 0 1.8328 2.8635 -0.4997 H 0 0 0 0 0 0 4.6810 -3.5218 -1.1211 H 0 0 0 0 0 0 5.1523 -1.8264 -1.1474 H 0 0 0 0 0 0 5.0357 -2.7051 0.3923 H 0 0 0 0 0 0 5.0545 -0.9633 3.0798 H 0 0 0 0 0 0 3.8100 0.2804 2.9691 H 0 0 0 0 0 0 3.4380 -1.3936 2.5206 H 0 0 0 0 0 0 2.6243 3.8173 1.4906 H 0 0 0 0 0 0 4.3182 4.1787 1.7994 H 0 0 0 0 0 0 3.7518 4.0781 0.1367 H 0 0 0 0 0 0 -1.2978 -0.3200 -3.2850 H 0 0 0 0 0 0 -3.2236 1.1934 -2.9369 H 0 0 0 0 0 0 -1.5972 -1.6209 0.8169 H 0 0 0 0 0 0 -6.7506 2.2074 1.4420 H 0 0 0 0 0 0 -6.5928 2.7013 -0.2107 H 0 0 0 0 0 0 -2.4853 -1.1357 2.5728 H 0 0 0 0 0 0 -3.8368 -0.4392 3.3640 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814865 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -120.446 > 5.52999e-05 > 1 $$$$ ZINC03814869 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.7715 -4.1202 -0.9454 C 0 0 0 0 0 0 -4.3660 -2.9131 -0.4923 O 0 0 0 0 0 0 -3.5619 -1.8048 -0.3175 C 0 0 0 0 0 0 -2.1610 -1.8091 -0.5280 C 0 0 0 0 0 0 -1.4010 -0.6397 -0.3178 C 0 0 0 0 0 0 -2.0449 0.5447 0.0962 C 0 0 0 0 0 0 -3.4406 0.5774 0.2938 C 0 0 0 0 0 0 -4.1936 -0.6110 0.1037 C 0 0 0 0 0 0 -5.5455 -0.6253 0.3319 O 0 0 0 0 0 0 -5.8869 -1.0763 1.6324 C 0 0 0 0 0 0 -3.9962 1.7699 0.7046 O 0 0 0 0 0 0 -5.1955 2.1756 0.0597 C 0 0 0 0 0 0 -0.9427 2.2168 0.3979 Br 0 0 0 0 0 0 -0.0654 -0.6161 -0.5018 N 0 0 0 0 0 0 0.8089 -1.6892 -0.9399 C 0 0 0 0 0 0 2.2717 -1.2897 -0.9064 C 0 0 0 0 0 0 3.0995 -1.5267 -2.0219 C 0 0 0 0 0 0 4.4592 -1.1612 -1.9822 C 0 0 0 0 0 0 5.0179 -0.5554 -0.8392 C 0 0 0 0 0 0 4.1790 -0.3169 0.2772 C 0 0 0 0 0 0 2.8154 -0.6872 0.2474 C 0 0 0 0 0 0 4.7936 0.2942 1.3869 C 0 0 0 0 0 0 6.0907 0.6246 1.3889 N 0 0 0 0 0 0 6.7668 0.3409 0.2886 C 0 0 0 0 0 0 6.3195 -0.2137 -0.8208 N 0 0 0 0 0 0 8.0841 0.6729 0.2933 N 0 0 0 0 0 0 4.1288 0.5939 2.5107 N 0 0 0 0 0 0 -4.5428 -4.8837 -1.0469 H 0 0 0 0 0 0 -3.3042 -3.9930 -1.9228 H 0 0 0 0 0 0 -3.0323 -4.4922 -0.2347 H 0 0 0 0 0 0 -1.6579 -2.7073 -0.8460 H 0 0 0 0 0 0 -5.5658 -2.1057 1.7969 H 0 0 0 0 0 0 -5.4371 -0.4432 2.3988 H 0 0 0 0 0 0 -6.9686 -1.0390 1.7592 H 0 0 0 0 0 0 -5.2475 1.8356 -0.9761 H 0 0 0 0 0 0 -6.0715 1.8135 0.5978 H 0 0 0 0 0 0 -5.2465 3.2642 0.0516 H 0 0 0 0 0 0 0.3742 0.2928 -0.4025 H 0 0 0 0 0 0 0.5298 -1.9905 -1.9508 H 0 0 0 0 0 0 0.6752 -2.5591 -0.2948 H 0 0 0 0 0 0 2.6958 -1.9882 -2.9113 H 0 0 0 0 0 0 5.0984 -1.3410 -2.8324 H 0 0 0 0 0 0 2.1823 -0.5204 1.1057 H 0 0 0 0 0 0 8.3983 1.2909 1.0224 H 0 0 0 0 0 0 8.5582 0.6803 -0.5939 H 0 0 0 0 0 0 3.1230 0.6112 2.5246 H 0 0 0 0 0 0 4.6056 1.1548 3.1993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814869 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -92.9096 > 8.78835e-05 > 1 $$$$ ZINC03814883 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.5504 2.1835 -2.2196 C 0 0 0 0 0 0 -0.7779 0.8132 -1.7567 N 0 0 0 0 0 0 0.2094 -0.1474 -2.2612 C 0 0 0 0 0 0 1.2711 -0.5308 -1.2061 C 0 0 1 0 0 0 2.1500 -1.6869 -1.7133 C 0 0 0 0 0 0 3.1469 -2.1603 -0.6462 C 0 0 0 0 0 0 3.9162 -1.0123 -0.0236 C 0 0 0 0 0 0 3.4393 0.3128 -0.0787 C 0 0 0 0 0 0 4.2571 1.2714 0.5383 C 0 0 0 0 0 0 5.4050 0.9526 1.1452 N 0 0 0 0 0 0 5.7377 -0.3264 1.1214 C 0 0 0 0 0 0 5.0695 -1.3309 0.5888 N 0 0 0 0 0 0 6.9016 -0.6555 1.7355 N 0 0 0 0 0 0 3.9327 2.5647 0.5556 N 0 0 0 0 0 0 2.1364 0.6782 -0.7852 C 0 0 0 0 0 0 -1.8276 0.4787 -0.9480 C 0 0 0 0 0 0 -2.0453 -0.8607 -0.5413 C 0 0 0 0 0 0 -3.1276 -1.2140 0.3002 C 0 0 0 0 0 0 -4.0128 -0.2054 0.7335 C 0 0 0 0 0 0 -3.8276 1.1384 0.3478 C 0 0 0 0 0 0 -2.7353 1.4663 -0.4918 C 0 0 0 0 0 0 -4.7434 2.0589 0.8184 O 0 0 0 0 0 0 -4.5541 3.4293 0.5017 C 0 0 0 0 0 0 -5.0574 -0.5334 1.5577 O 0 0 0 0 0 0 -6.2387 -0.8658 0.8498 C 0 0 0 0 0 0 -3.3841 -2.5022 0.7269 O 0 0 0 0 0 0 -2.4589 -3.5255 0.3932 C 0 0 0 0 0 0 -1.3942 2.5293 -2.8183 H 0 0 0 0 0 0 -0.4290 2.8586 -1.3715 H 0 0 0 0 0 0 0.3456 2.2821 -2.8332 H 0 0 0 0 0 0 0.7082 0.2421 -3.1498 H 0 0 0 0 0 0 -0.3097 -1.0372 -2.6189 H 0 0 0 0 0 0 0.7632 -0.8947 -0.3120 H 0 0 0 0 0 0 1.5350 -2.5276 -2.0344 H 0 0 0 0 0 0 2.7038 -1.3521 -2.5914 H 0 0 0 0 0 0 2.6191 -2.6802 0.1534 H 0 0 0 0 0 0 3.8469 -2.8760 -1.0789 H 0 0 0 0 0 0 7.0299 -1.6290 1.9499 H 0 0 0 0 0 0 7.2858 0.0345 2.3576 H 0 0 0 0 0 0 2.9897 2.8443 0.3469 H 0 0 0 0 0 0 4.4724 3.1670 1.1561 H 0 0 0 0 0 0 2.4071 1.2603 -1.6670 H 0 0 0 0 0 0 1.5473 1.3371 -0.1462 H 0 0 0 0 0 0 -1.3743 -1.6311 -0.8763 H 0 0 0 0 0 0 -2.5945 2.4905 -0.7898 H 0 0 0 0 0 0 -5.3403 4.0181 0.9742 H 0 0 0 0 0 0 -3.5977 3.7972 0.8759 H 0 0 0 0 0 0 -4.6149 3.6019 -0.5735 H 0 0 0 0 0 0 -6.0816 -1.7286 0.2009 H 0 0 0 0 0 0 -7.0294 -1.1167 1.5565 H 0 0 0 0 0 0 -6.5846 -0.0288 0.2416 H 0 0 0 0 0 0 -2.7806 -4.4619 0.8488 H 0 0 0 0 0 0 -2.4118 -3.6834 -0.6850 H 0 0 0 0 0 0 -1.4607 -3.3010 0.7719 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814883 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_3_15_5_33 > -118.22 > 7.95024e-05 > 1 $$$$ ZINC03815010 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.8749 -0.1212 1.9331 C 0 0 0 0 0 0 2.5698 -0.3941 0.5980 C 0 0 0 0 0 0 1.8517 -1.0285 -0.4460 C 0 0 0 0 0 0 2.5237 -1.2711 -1.6523 C 0 0 0 0 0 0 3.7952 -0.9261 -1.8796 N 0 0 0 0 0 0 4.4936 -0.3177 -0.9075 C 0 0 0 0 0 0 3.9321 -0.0335 0.3470 C 0 0 0 0 0 0 4.8099 0.6083 1.2585 C 0 0 0 0 0 0 6.0653 0.9226 0.9442 N 0 0 0 0 0 0 6.4560 0.5947 -0.2666 C 0 0 0 0 0 0 5.7617 0.0039 -1.2074 N 0 0 0 0 0 0 7.7428 0.9089 -0.5828 N 0 0 0 0 0 0 4.5023 0.9711 2.5097 N 0 0 0 0 0 0 0.4048 -1.4841 -0.3240 C 0 0 0 0 0 0 -0.5428 -0.3809 -0.3349 N 0 0 0 0 0 0 -1.8804 -0.4551 -0.1838 C 0 0 0 0 0 0 -2.6399 0.7278 -0.2564 C 0 0 0 0 0 0 -4.0410 0.6902 -0.0985 C 0 0 0 0 0 0 -4.6862 -0.5445 0.1223 C 0 0 0 0 0 0 -3.9383 -1.7441 0.1982 C 0 0 0 0 0 0 -2.5385 -1.6842 0.0452 C 0 0 0 0 0 0 -4.4895 -2.9888 0.4142 O 0 0 0 0 0 0 -5.8988 -3.0837 0.5663 C 0 0 0 0 0 0 -4.8584 1.9691 -0.1843 C 0 0 0 0 0 0 -5.3152 2.1126 -1.4271 F 0 0 0 0 0 0 -5.8959 1.9172 0.6518 F 0 0 0 0 0 0 -4.1198 3.0342 0.1290 F 0 0 0 0 0 0 1.8808 0.9466 2.1536 H 0 0 0 0 0 0 0.8315 -0.4263 1.9621 H 0 0 0 0 0 0 2.3724 -0.6608 2.7388 H 0 0 0 0 0 0 2.0194 -1.7557 -2.4756 H 0 0 0 0 0 0 8.2212 1.5570 0.0203 H 0 0 0 0 0 0 7.9979 0.8673 -1.5559 H 0 0 0 0 0 0 5.2605 1.2919 3.0930 H 0 0 0 0 0 0 3.6974 0.5933 2.9782 H 0 0 0 0 0 0 0.1655 -2.1563 -1.1502 H 0 0 0 0 0 0 0.2888 -2.0748 0.5859 H 0 0 0 0 0 0 -0.1468 0.5263 -0.5418 H 0 0 0 0 0 0 -2.1572 1.6773 -0.4353 H 0 0 0 0 0 0 -5.7601 -0.5406 0.2286 H 0 0 0 0 0 0 -1.9810 -2.6069 0.1045 H 0 0 0 0 0 0 -6.1737 -4.1261 0.7271 H 0 0 0 0 0 0 -6.2463 -2.5149 1.4299 H 0 0 0 0 0 0 -6.4208 -2.7399 -0.3277 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03815010 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -135.897 > 0.000145519 > 1 $$$$ ZINC03814961 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.0987 -3.3741 -1.4734 C 0 0 0 0 0 0 -0.0858 -1.9417 -1.7590 N 0 0 0 0 0 0 1.1645 -1.4603 -2.3561 C 0 0 0 0 0 0 1.8932 -0.4094 -1.5293 C 0 0 0 0 0 0 1.8894 0.9329 -1.9569 C 0 0 0 0 0 0 2.5356 1.9255 -1.2004 C 0 0 0 0 0 0 3.1934 1.5904 0.0068 C 0 0 0 0 0 0 3.2029 0.2412 0.4322 C 0 0 0 0 0 0 2.5774 -0.7706 -0.3453 C 0 0 0 0 0 0 2.5753 -2.0996 0.0210 O 0 0 0 0 0 0 3.8135 -2.6462 0.4536 C 0 0 0 0 0 0 3.8152 -0.0700 1.6189 O 0 0 0 0 0 0 2.9691 0.1168 2.7410 C 0 0 0 0 0 0 3.8323 2.5123 0.8112 O 0 0 0 0 0 0 3.8229 3.8756 0.4161 C 0 0 0 0 0 0 -1.0460 -1.1036 -1.3019 C 0 0 0 0 0 0 -1.7573 -1.3752 -0.1202 C 0 0 0 0 0 0 -2.7246 -0.4540 0.3220 C 0 0 0 0 0 0 -3.4726 -0.6367 1.4932 C 0 0 0 0 0 0 -4.3942 0.2441 1.8803 N 0 0 0 0 0 0 -4.5428 1.2971 1.1000 C 0 0 0 0 0 0 -3.9032 1.5820 -0.0141 N 0 0 0 0 0 0 -2.9747 0.6995 -0.4174 C 0 0 0 0 0 0 -2.3033 0.9641 -1.5523 N 0 0 0 0 0 0 -1.3700 0.0933 -1.9713 C 0 0 0 0 0 0 -5.4769 2.2044 1.4986 N 0 0 0 0 0 0 -3.3314 -1.6939 2.3041 N 0 0 0 0 0 0 0.4145 -3.5815 -0.5333 H 0 0 0 0 0 0 -1.1179 -3.7564 -1.4030 H 0 0 0 0 0 0 0.4009 -3.9392 -2.2615 H 0 0 0 0 0 0 0.9584 -1.0671 -3.3522 H 0 0 0 0 0 0 1.8576 -2.2891 -2.5103 H 0 0 0 0 0 0 1.3833 1.2114 -2.8691 H 0 0 0 0 0 0 2.5022 2.9406 -1.5643 H 0 0 0 0 0 0 3.8450 -3.7054 0.1995 H 0 0 0 0 0 0 4.6701 -2.1670 -0.0235 H 0 0 0 0 0 0 3.9188 -2.5682 1.5356 H 0 0 0 0 0 0 2.0702 -0.4964 2.6614 H 0 0 0 0 0 0 3.4964 -0.1760 3.6486 H 0 0 0 0 0 0 2.6710 1.1605 2.8483 H 0 0 0 0 0 0 4.3227 4.0163 -0.5432 H 0 0 0 0 0 0 2.8063 4.2668 0.3569 H 0 0 0 0 0 0 4.3604 4.4675 1.1568 H 0 0 0 0 0 0 -1.5519 -2.2675 0.4491 H 0 0 0 0 0 0 -0.8753 0.3622 -2.8916 H 0 0 0 0 0 0 -5.7620 2.8954 0.8240 H 0 0 0 0 0 0 -6.1315 1.9129 2.2052 H 0 0 0 0 0 0 -2.4976 -2.2568 2.2902 H 0 0 0 0 0 0 -3.8271 -1.6568 3.1826 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814961 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -145.281 > 0.000102803 > 1 $$$$ ZINC03814983 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.3907 -3.6922 -0.9731 C 0 0 0 0 0 0 -1.0039 -2.3361 -1.3518 N 0 0 0 0 0 0 0.3109 -2.2376 -1.9867 C 0 0 0 0 0 0 1.3896 -1.6956 -1.0631 C 0 0 0 0 0 0 1.4958 -0.3252 -0.7795 C 0 0 0 0 0 0 2.5071 0.1083 0.0996 C 0 0 0 0 0 0 2.6813 1.4537 0.4600 C 0 0 0 0 0 0 3.6619 1.8393 1.2754 N 0 0 0 0 0 0 4.4397 0.8757 1.7301 C 0 0 0 0 0 0 4.3758 -0.4138 1.4752 N 0 0 0 0 0 0 3.3951 -0.8152 0.6493 C 0 0 0 0 0 0 3.2978 -2.1288 0.3654 N 0 0 0 0 0 0 2.3221 -2.5525 -0.4579 C 0 0 0 0 0 0 5.4361 1.2660 2.5726 N 0 0 0 0 0 0 1.8933 2.4438 0.0188 N 0 0 0 0 0 0 -1.6942 -1.2488 -0.9249 C 0 0 0 0 0 0 -1.7900 -0.1013 -1.7386 C 0 0 0 0 0 0 -2.4552 1.0612 -1.2835 C 0 0 0 0 0 0 -3.0367 1.0678 0.0038 C 0 0 0 0 0 0 -2.9889 -0.0904 0.8238 C 0 0 0 0 0 0 -2.3079 -1.2373 0.3459 C 0 0 0 0 0 0 -3.6190 -0.0489 2.0525 O 0 0 0 0 0 0 -3.6004 -1.2076 2.8732 C 0 0 0 0 0 0 -3.6694 2.2260 0.3953 O 0 0 0 0 0 0 -3.3126 2.7427 1.6696 C 0 0 0 0 0 0 -2.5538 2.2227 -2.0235 O 0 0 0 0 0 0 -2.0905 2.2156 -3.3654 C 0 0 0 0 0 0 -2.4650 -3.7608 -0.7955 H 0 0 0 0 0 0 -1.1496 -4.4071 -1.7608 H 0 0 0 0 0 0 -0.8719 -3.9980 -0.0637 H 0 0 0 0 0 0 0.6266 -3.2150 -2.3556 H 0 0 0 0 0 0 0.2547 -1.6059 -2.8734 H 0 0 0 0 0 0 0.8111 0.3787 -1.2248 H 0 0 0 0 0 0 2.2867 -3.6168 -0.6379 H 0 0 0 0 0 0 6.1656 0.5978 2.7593 H 0 0 0 0 0 0 5.6534 2.2480 2.6056 H 0 0 0 0 0 0 2.0302 3.3411 0.4602 H 0 0 0 0 0 0 0.9513 2.2498 -0.2793 H 0 0 0 0 0 0 -1.3417 -0.1250 -2.7177 H 0 0 0 0 0 0 -2.2276 -2.1193 0.9595 H 0 0 0 0 0 0 -4.1529 -1.0053 3.7907 H 0 0 0 0 0 0 -2.5827 -1.4798 3.1562 H 0 0 0 0 0 0 -4.0804 -2.0543 2.3807 H 0 0 0 0 0 0 -3.9998 2.3912 2.4392 H 0 0 0 0 0 0 -2.2930 2.4802 1.9568 H 0 0 0 0 0 0 -3.3793 3.8302 1.6459 H 0 0 0 0 0 0 -2.3016 3.1824 -3.8224 H 0 0 0 0 0 0 -1.0124 2.0576 -3.4138 H 0 0 0 0 0 0 -2.5969 1.4534 -3.9593 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814983 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -136.034 > 0.000180926 > 1 $$$$ ZINC03814960 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.2155 -3.1684 2.0563 C 0 0 0 0 0 0 0.1954 -1.7242 1.8247 N 0 0 0 0 0 0 -0.9473 -1.0328 2.4340 C 0 0 0 0 0 0 -1.8029 -0.2253 1.4692 C 0 0 0 0 0 0 -2.3404 1.0104 1.8792 C 0 0 0 0 0 0 -3.1422 1.7750 0.9975 C 0 0 0 0 0 0 -3.4016 1.2764 -0.2991 C 0 0 0 0 0 0 -2.8675 0.0395 -0.7270 C 0 0 0 0 0 0 -2.0731 -0.7097 0.1732 C 0 0 0 0 0 0 -3.1621 -0.3712 -2.0110 O 0 0 0 0 0 0 -2.5006 -1.5202 -2.5170 C 0 0 0 0 0 0 -4.1671 2.0196 -1.1598 O 0 0 0 0 0 0 -5.5324 1.6417 -1.1556 C 0 0 0 0 0 0 -3.7048 2.9899 1.3312 O 0 0 0 0 0 0 -3.3563 3.5768 2.5753 C 0 0 0 0 0 0 1.1436 -1.0883 1.0863 C 0 0 0 0 0 0 1.9957 -1.7928 0.2144 C 0 0 0 0 0 0 2.9581 -1.0870 -0.5302 C 0 0 0 0 0 0 3.8422 -1.7103 -1.4226 C 0 0 0 0 0 0 4.7586 -1.0200 -2.0989 N 0 0 0 0 0 0 4.7691 0.2814 -1.8838 C 0 0 0 0 0 0 3.9963 0.9789 -1.0794 N 0 0 0 0 0 0 3.0702 0.2940 -0.3896 C 0 0 0 0 0 0 2.2650 0.9774 0.4409 N 0 0 0 0 0 0 1.3324 0.3110 1.1412 C 0 0 0 0 0 0 5.6981 0.9917 -2.5814 N 0 0 0 0 0 0 3.8459 -3.0287 -1.6624 N 0 0 0 0 0 0 -0.2054 -3.6989 1.2012 H 0 0 0 0 0 0 1.2329 -3.5267 2.2195 H 0 0 0 0 0 0 -0.3581 -3.4520 2.9399 H 0 0 0 0 0 0 -0.5780 -0.3822 3.2283 H 0 0 0 0 0 0 -1.6144 -1.7425 2.9255 H 0 0 0 0 0 0 -2.1267 1.3561 2.8784 H 0 0 0 0 0 0 -1.6523 -1.6617 -0.1096 H 0 0 0 0 0 0 -2.7753 -1.6610 -3.5623 H 0 0 0 0 0 0 -2.7953 -2.4195 -1.9749 H 0 0 0 0 0 0 -1.4161 -1.4089 -2.4731 H 0 0 0 0 0 0 -5.9689 1.7556 -0.1623 H 0 0 0 0 0 0 -6.0893 2.2789 -1.8423 H 0 0 0 0 0 0 -5.6611 0.6076 -1.4779 H 0 0 0 0 0 0 -3.7072 2.9725 3.4126 H 0 0 0 0 0 0 -2.2787 3.7245 2.6596 H 0 0 0 0 0 0 -3.8296 4.5554 2.6549 H 0 0 0 0 0 0 1.9141 -2.8620 0.1069 H 0 0 0 0 0 0 0.7293 0.9340 1.7835 H 0 0 0 0 0 0 5.8638 1.9430 -2.2956 H 0 0 0 0 0 0 6.4363 0.4782 -3.0332 H 0 0 0 0 0 0 4.4434 -3.3473 -2.4112 H 0 0 0 0 0 0 3.0505 -3.6074 -1.4539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814960 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -152.339 > 6.29509e-05 > 1 $$$$ ZINC03814889 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 6.8614 2.0855 -2.2943 C 0 0 0 0 0 0 6.0182 0.9041 -1.8118 C 0 0 0 0 0 0 4.9971 1.4030 -0.9603 O 0 0 0 0 0 0 4.1071 0.5068 -0.4082 C 0 0 0 0 0 0 4.1426 -0.8897 -0.6262 C 0 0 0 0 0 0 3.1882 -1.7280 -0.0214 C 0 0 0 0 0 0 2.1748 -1.1960 0.8133 C 0 0 0 0 0 0 2.1458 0.2047 1.0491 C 0 0 0 0 0 0 3.1062 1.0337 0.4291 C 0 0 0 0 0 0 1.2070 0.7697 1.8484 N 0 0 0 0 0 0 0.9172 0.2520 3.1815 C 0 0 0 0 0 0 0.3722 1.8830 1.4004 C 0 0 0 0 0 0 -1.0749 1.4492 1.0817 C 0 0 1 0 0 0 -1.9336 2.6548 0.6625 C 0 0 0 0 0 0 -3.4029 2.2659 0.4387 C 0 0 0 0 0 0 -3.5549 1.0373 -0.4374 C 0 0 0 0 0 0 -2.4932 0.1320 -0.6302 C 0 0 0 0 0 0 -2.7758 -0.9640 -1.4572 C 0 0 0 0 0 0 -3.9745 -1.1467 -2.0213 N 0 0 0 0 0 0 -4.8859 -0.2273 -1.7529 C 0 0 0 0 0 0 -4.7588 0.8532 -1.0071 N 0 0 0 0 0 0 -6.1038 -0.4068 -2.3226 N 0 0 0 0 0 0 -1.8562 -1.8910 -1.7287 N 0 0 0 0 0 0 -1.1242 0.3395 0.0084 C 0 0 0 0 0 0 1.1990 -1.9825 1.3939 O 0 0 0 0 0 0 0.9999 -3.2977 0.9009 C 0 0 0 0 0 0 -0.3029 -3.8324 1.4974 C 0 0 0 0 0 0 6.2501 2.8016 -2.8439 H 0 0 0 0 0 0 7.3155 2.6093 -1.4529 H 0 0 0 0 0 0 7.6622 1.7512 -2.9539 H 0 0 0 0 0 0 5.5820 0.3903 -2.6698 H 0 0 0 0 0 0 6.6516 0.1972 -1.2734 H 0 0 0 0 0 0 4.8922 -1.3451 -1.2547 H 0 0 0 0 0 0 3.2556 -2.7866 -0.2152 H 0 0 0 0 0 0 3.0922 2.0979 0.6082 H 0 0 0 0 0 0 0.6903 1.0602 3.8774 H 0 0 0 0 0 0 0.0629 -0.4254 3.1533 H 0 0 0 0 0 0 1.7705 -0.2994 3.5788 H 0 0 0 0 0 0 0.3693 2.6531 2.1730 H 0 0 0 0 0 0 0.8060 2.3494 0.5150 H 0 0 0 0 0 0 -1.5198 1.0485 1.9939 H 0 0 0 0 0 0 -1.8750 3.4479 1.4080 H 0 0 0 0 0 0 -1.5324 3.0675 -0.2640 H 0 0 0 0 0 0 -3.8801 2.0518 1.3952 H 0 0 0 0 0 0 -3.9479 3.0998 -0.0048 H 0 0 0 0 0 0 -6.6983 0.4033 -2.3468 H 0 0 0 0 0 0 -6.1357 -1.0513 -3.0934 H 0 0 0 0 0 0 -2.1581 -2.7371 -2.1834 H 0 0 0 0 0 0 -1.0055 -1.9195 -1.1917 H 0 0 0 0 0 0 -0.4220 0.5708 -0.7936 H 0 0 0 0 0 0 -0.7925 -0.5996 0.4505 H 0 0 0 0 0 0 0.9267 -3.2970 -0.1879 H 0 0 0 0 0 0 1.8329 -3.9400 1.1899 H 0 0 0 0 0 0 -0.2528 -3.8533 2.5862 H 0 0 0 0 0 0 -1.1483 -3.2042 1.2146 H 0 0 0 0 0 0 -0.5064 -4.8455 1.1506 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814889 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 13_S_12_24_14_41 > -130.341 > 6.39929e-05 > 1 $$$$ ZINC03814857 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.6601 3.5162 1.4694 C 0 0 0 0 0 0 5.2481 2.2988 1.0377 O 0 0 0 0 0 0 4.4177 1.2759 0.6246 C 0 0 0 0 0 0 3.0036 1.3398 0.6678 C 0 0 0 0 0 0 2.2191 0.2525 0.2350 C 0 0 0 0 0 0 2.8525 -0.9134 -0.2483 C 0 0 0 0 0 0 4.2653 -0.9993 -0.3018 C 0 0 0 0 0 0 5.0338 0.1006 0.1413 C 0 0 0 0 0 0 6.4016 0.0380 0.0840 O 0 0 0 0 0 0 6.9791 -0.5600 1.2314 C 0 0 0 0 0 0 4.9523 -2.1054 -0.7614 O 0 0 0 0 0 0 4.2089 -3.1987 -1.2777 C 0 0 0 0 0 0 0.8758 0.3602 0.2963 N 0 0 0 0 0 0 -0.1084 -0.5948 -0.1996 C 0 0 0 0 0 0 -1.5516 -0.2701 0.1829 C 0 0 0 0 0 0 -1.8083 0.3149 1.4377 C 0 0 0 0 0 0 -3.1217 0.6195 1.8205 C 0 0 0 0 0 0 -4.2087 0.3395 0.9754 C 0 0 0 0 0 0 -3.9755 -0.2736 -0.2865 C 0 0 0 0 0 0 -2.6358 -0.5872 -0.6785 C 0 0 0 0 0 0 -2.2682 -1.3668 -2.1881 Cl 0 0 0 0 0 0 -5.1562 -0.5136 -1.0405 C 0 0 0 0 0 0 -6.3764 -0.1834 -0.5947 N 0 0 0 0 0 0 -6.4398 0.3853 0.5920 C 0 0 0 0 0 0 -5.4436 0.6599 1.4037 N 0 0 0 0 0 0 -7.6785 0.7227 1.0341 N 0 0 0 0 0 0 -5.1945 -1.0812 -2.2518 N 0 0 0 0 0 0 4.0559 3.9690 0.6821 H 0 0 0 0 0 0 4.0468 3.3689 2.3592 H 0 0 0 0 0 0 5.4485 4.2234 1.7267 H 0 0 0 0 0 0 2.5055 2.2221 1.0365 H 0 0 0 0 0 0 2.2478 -1.7411 -0.5794 H 0 0 0 0 0 0 6.7281 -0.0021 2.1348 H 0 0 0 0 0 0 6.6461 -1.5915 1.3534 H 0 0 0 0 0 0 8.0643 -0.5673 1.1320 H 0 0 0 0 0 0 3.5761 -3.6478 -0.5112 H 0 0 0 0 0 0 3.5936 -2.8979 -2.1268 H 0 0 0 0 0 0 4.8979 -3.9676 -1.6271 H 0 0 0 0 0 0 0.5090 1.2804 0.4936 H 0 0 0 0 0 0 0.1184 -1.5905 0.1838 H 0 0 0 0 0 0 0.0065 -0.6359 -1.2826 H 0 0 0 0 0 0 -0.9950 0.5257 2.1173 H 0 0 0 0 0 0 -3.3176 1.0729 2.7809 H 0 0 0 0 0 0 -7.7746 0.9445 2.0107 H 0 0 0 0 0 0 -8.4638 0.3298 0.5423 H 0 0 0 0 0 0 -4.3491 -1.3524 -2.7347 H 0 0 0 0 0 0 -6.0724 -1.1749 -2.7381 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 25 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814857 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -81.4373 > 8.13905e-05 > 1 $$$$ ZINC03815017 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.3222 1.0818 -1.0962 C 0 0 0 0 0 0 2.0723 -0.0947 -0.4688 C 0 0 0 0 0 0 1.3407 -1.2068 0.0162 C 0 0 0 0 0 0 2.0611 -2.2974 0.5201 C 0 0 0 0 0 0 3.3961 -2.3456 0.5815 N 0 0 0 0 0 0 4.1088 -1.2874 0.1622 C 0 0 0 0 0 0 3.4986 -0.1351 -0.3554 C 0 0 0 0 0 0 4.3960 0.8998 -0.7223 C 0 0 0 0 0 0 5.7177 0.7746 -0.6137 N 0 0 0 0 0 0 6.1495 -0.3670 -0.1271 C 0 0 0 0 0 0 5.4428 -1.3977 0.2663 N 0 0 0 0 0 0 7.5008 -0.4914 -0.0112 N 0 0 0 0 0 0 4.0429 2.1038 -1.1877 N 0 0 0 0 0 0 -0.1843 -1.2875 0.0109 C 0 0 0 0 0 0 -0.8619 -0.2735 0.8200 N 0 0 0 0 0 0 -0.2723 0.0010 2.1291 C 0 0 0 0 0 0 -2.0540 0.2613 0.4564 C 0 0 0 0 0 0 -3.0455 -0.5782 -0.0971 C 0 0 0 0 0 0 -4.3000 -0.0687 -0.4823 C 0 0 0 0 0 0 -4.5689 1.3024 -0.3061 C 0 0 0 0 0 0 -3.5884 2.1542 0.2349 C 0 0 0 0 0 0 -2.3194 1.6499 0.6175 C 0 0 0 0 0 0 -1.3136 2.4573 1.1139 O 0 0 0 0 0 0 -1.5822 3.8347 1.3271 C 0 0 0 0 0 0 -5.3508 -1.0031 -1.0622 C 0 0 0 0 0 0 -6.2635 -0.3282 -1.7619 F 0 0 0 0 0 0 -4.7787 -1.8975 -1.8685 F 0 0 0 0 0 0 -5.9604 -1.6470 -0.0684 F 0 0 0 0 0 0 1.7512 1.3477 -2.0619 H 0 0 0 0 0 0 0.2760 0.8691 -1.3018 H 0 0 0 0 0 0 1.3444 1.9464 -0.4327 H 0 0 0 0 0 0 1.5481 -3.1715 0.8933 H 0 0 0 0 0 0 8.0681 0.1719 -0.5120 H 0 0 0 0 0 0 7.8607 -1.4179 0.1493 H 0 0 0 0 0 0 4.7776 2.7935 -1.2308 H 0 0 0 0 0 0 3.1165 2.4508 -1.0062 H 0 0 0 0 0 0 -0.5207 -1.2294 -1.0256 H 0 0 0 0 0 0 -0.4961 -2.2701 0.3686 H 0 0 0 0 0 0 0.5282 0.7362 2.0393 H 0 0 0 0 0 0 -1.0151 0.3936 2.8248 H 0 0 0 0 0 0 0.1458 -0.9042 2.5705 H 0 0 0 0 0 0 -2.8625 -1.6352 -0.2163 H 0 0 0 0 0 0 -5.5311 1.7033 -0.5900 H 0 0 0 0 0 0 -3.8367 3.1988 0.3389 H 0 0 0 0 0 0 -2.4020 3.9780 2.0322 H 0 0 0 0 0 0 -0.6978 4.3100 1.7512 H 0 0 0 0 0 0 -1.8127 4.3458 0.3915 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03815017 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -133.073 > 8.26509e-05 > 1 $$$$ ZINC03814853 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.1901 1.2142 2.1063 C 0 0 0 0 0 0 0.1704 1.3329 0.6953 N 0 0 0 0 0 0 -0.8487 1.9280 -0.1673 C 0 0 0 0 0 0 -2.1770 1.1907 -0.1639 C 0 0 0 0 0 0 -2.2043 -0.2138 -0.2704 C 0 0 0 0 0 0 -3.4323 -0.9162 -0.2625 C 0 0 0 0 0 0 -4.6371 -0.1814 -0.1676 C 0 0 0 0 0 0 -4.6267 1.2283 -0.0644 C 0 0 0 0 0 0 -3.3845 1.9086 -0.0647 C 0 0 0 0 0 0 -5.8490 1.8630 0.0233 O 0 0 0 0 0 0 -5.8689 3.2710 0.1984 C 0 0 0 0 0 0 -5.8396 -0.8399 -0.1516 O 0 0 0 0 0 0 -6.3012 -1.1892 -1.4449 C 0 0 0 0 0 0 -3.5249 -2.2907 -0.3455 O 0 0 0 0 0 0 -2.3262 -3.0489 -0.2768 C 0 0 0 0 0 0 1.4392 1.1382 0.2761 C 0 0 0 0 0 0 2.1223 2.2252 -0.2997 C 0 0 0 0 0 0 3.4436 2.0765 -0.7364 C 0 0 0 0 0 0 4.1124 0.8482 -0.6094 C 0 0 0 0 0 0 3.4400 -0.2664 -0.0378 C 0 0 0 0 0 0 2.0891 -0.1204 0.4042 C 0 0 0 0 0 0 1.1804 -1.4517 1.0648 Cl 0 0 0 0 0 0 4.2253 -1.4472 0.0273 C 0 0 0 0 0 0 5.4905 -1.4956 -0.4119 N 0 0 0 0 0 0 5.9877 -0.3836 -0.9137 C 0 0 0 0 0 0 5.3821 0.7753 -1.0461 N 0 0 0 0 0 0 7.2721 -0.4388 -1.3505 N 0 0 0 0 0 0 3.8148 -2.6210 0.5207 N 0 0 0 0 0 0 -0.7387 2.0940 2.4450 H 0 0 0 0 0 0 -0.8237 0.3410 2.2684 H 0 0 0 0 0 0 0.6938 1.1096 2.7371 H 0 0 0 0 0 0 -1.0039 2.9649 0.1344 H 0 0 0 0 0 0 -0.4941 1.9559 -1.1990 H 0 0 0 0 0 0 -1.2613 -0.7320 -0.3481 H 0 0 0 0 0 0 -3.3368 2.9833 0.0111 H 0 0 0 0 0 0 -5.3491 3.5671 1.1106 H 0 0 0 0 0 0 -5.4260 3.7848 -0.6557 H 0 0 0 0 0 0 -6.9022 3.6068 0.2847 H 0 0 0 0 0 0 -6.4174 -0.3042 -2.0723 H 0 0 0 0 0 0 -5.6206 -1.8821 -1.9410 H 0 0 0 0 0 0 -7.2738 -1.6744 -1.3659 H 0 0 0 0 0 0 -1.6854 -2.8601 -1.1390 H 0 0 0 0 0 0 -1.7716 -2.8387 0.6390 H 0 0 0 0 0 0 -2.5723 -4.1105 -0.2762 H 0 0 0 0 0 0 1.6394 3.1863 -0.3938 H 0 0 0 0 0 0 3.9704 2.9124 -1.1710 H 0 0 0 0 0 0 7.5984 0.3174 -1.9283 H 0 0 0 0 0 0 7.6833 -1.3512 -1.4589 H 0 0 0 0 0 0 2.8941 -2.7323 0.9234 H 0 0 0 0 0 0 4.4533 -3.3994 0.5707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 26 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814853 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -101.072 > 7.82657e-05 > 1 $$$$ ZINC03814927 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.2221 -5.6616 1.1086 C 0 0 0 0 0 0 0.0399 -4.4597 0.9974 C 0 0 0 0 0 0 -0.2126 -3.1418 0.8377 N 0 0 0 0 0 0 -1.4461 -2.6263 1.4421 C 0 0 0 0 0 0 -2.1322 -1.5171 0.6546 C 0 0 0 0 0 0 -2.4544 -1.6953 -0.7043 C 0 0 0 0 0 0 -3.0518 -0.6300 -1.4069 C 0 0 0 0 0 0 -3.3122 0.5822 -0.7373 C 0 0 0 0 0 0 -2.9517 0.6554 0.6411 C 0 0 0 0 0 0 -2.3710 -0.3682 1.3184 N 0 0 0 0 0 0 -3.2381 1.8947 1.2568 C 0 0 0 0 0 0 -3.7849 2.9334 0.6039 N 0 0 0 0 0 0 -4.0640 2.7251 -0.6735 C 0 0 0 0 0 0 -3.8736 1.6260 -1.3823 N 0 0 0 0 0 0 -4.6158 3.7647 -1.3435 N 0 0 0 0 0 0 -2.9516 2.0894 2.5509 N 0 0 0 0 0 0 0.7065 -2.2914 0.3161 C 0 0 0 0 0 0 1.3303 -2.5762 -0.9194 C 0 0 0 0 0 0 2.2652 -1.6826 -1.4768 C 0 0 0 0 0 0 2.6009 -0.4776 -0.8167 C 0 0 0 0 0 0 1.9765 -0.1934 0.4216 C 0 0 0 0 0 0 1.0433 -1.0895 0.9785 C 0 0 0 0 0 0 3.5972 0.4449 -1.4519 C 0 0 0 0 0 0 4.1374 0.1750 -2.5290 O 0 0 0 0 0 0 3.9516 1.7644 -0.7309 C 0 0 0 0 0 0 4.8463 2.4619 -1.4351 F 0 0 0 0 0 0 2.8633 2.5230 -0.5812 F 0 0 0 0 0 0 4.4785 1.5138 0.4701 F 0 0 0 0 0 0 0.3897 -6.7110 1.2068 H 0 0 0 0 0 0 -2.1759 -3.4289 1.5631 H 0 0 0 0 0 0 -1.2236 -2.2716 2.4495 H 0 0 0 0 0 0 -2.2205 -2.6295 -1.1937 H 0 0 0 0 0 0 -3.3028 -0.7266 -2.4521 H 0 0 0 0 0 0 -4.9892 4.5159 -0.7874 H 0 0 0 0 0 0 -5.0459 3.5564 -2.2288 H 0 0 0 0 0 0 -2.3733 1.3712 2.9643 H 0 0 0 0 0 0 -2.8521 3.0324 2.8861 H 0 0 0 0 0 0 1.0869 -3.4828 -1.4542 H 0 0 0 0 0 0 2.7218 -1.9303 -2.4254 H 0 0 0 0 0 0 2.1913 0.7111 0.9704 H 0 0 0 0 0 0 0.5827 -0.8398 1.9232 H 0 0 0 0 0 0 1 2 3 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814927 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -42.25 > 0.000123618 > 1 $$$$ ZINC03814984 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.5034 3.9863 -2.2464 C 0 0 0 0 0 0 -0.5118 3.2469 -1.3388 C 0 0 0 0 0 0 -0.6758 1.7932 -1.4160 N 0 0 0 0 0 0 0.2027 1.1793 -2.4189 C 0 0 0 0 0 0 1.4262 0.4484 -1.8777 C 0 0 0 0 0 0 1.8473 0.5538 -0.5408 C 0 0 0 0 0 0 2.9833 -0.1717 -0.1295 C 0 0 0 0 0 0 3.4724 -0.1454 1.1863 C 0 0 0 0 0 0 4.5591 -0.8287 1.5439 N 0 0 0 0 0 0 5.1383 -1.5256 0.5854 C 0 0 0 0 0 0 4.7707 -1.6448 -0.6726 N 0 0 0 0 0 0 3.6807 -0.9551 -1.0471 C 0 0 0 0 0 0 3.2771 -1.0490 -2.3291 N 0 0 0 0 0 0 2.1899 -0.3665 -2.7279 C 0 0 0 0 0 0 6.2518 -2.2213 0.9475 N 0 0 0 0 0 0 2.8957 0.5520 2.1743 N 0 0 0 0 0 0 -1.5426 1.0833 -0.6316 C 0 0 0 0 0 0 -1.5089 -0.3323 -0.6059 C 0 0 0 0 0 0 -2.3810 -1.0817 0.2191 C 0 0 0 0 0 0 -3.3217 -0.3964 1.0166 C 0 0 0 0 0 0 -3.3898 1.0121 1.0093 C 0 0 0 0 0 0 -2.4965 1.7384 0.1849 C 0 0 0 0 0 0 -4.3436 1.5981 1.8180 O 0 0 0 0 0 0 -4.4325 3.0143 1.8490 C 0 0 0 0 0 0 -4.1690 -1.1025 1.8301 O 0 0 0 0 0 0 -5.3277 -1.5665 1.1592 C 0 0 0 0 0 0 -2.3716 -2.4606 0.2937 O 0 0 0 0 0 0 -1.3336 -3.1686 -0.3680 C 0 0 0 0 0 0 -1.3625 3.7103 -3.2916 H 0 0 0 0 0 0 -2.5375 3.7652 -1.9829 H 0 0 0 0 0 0 -1.3662 5.0651 -2.1696 H 0 0 0 0 0 0 0.5069 3.5198 -1.6206 H 0 0 0 0 0 0 -0.6106 3.5871 -0.3075 H 0 0 0 0 0 0 -0.3860 0.4816 -3.0171 H 0 0 0 0 0 0 0.5502 1.9311 -3.1298 H 0 0 0 0 0 0 1.3044 1.1753 0.1549 H 0 0 0 0 0 0 1.9180 -0.4819 -3.7669 H 0 0 0 0 0 0 6.6003 -2.9119 0.3032 H 0 0 0 0 0 0 6.4449 -2.3189 1.9303 H 0 0 0 0 0 0 3.2521 0.4046 3.1069 H 0 0 0 0 0 0 1.9447 0.8740 2.1060 H 0 0 0 0 0 0 -0.7941 -0.8535 -1.2183 H 0 0 0 0 0 0 -2.5526 2.8125 0.1727 H 0 0 0 0 0 0 -5.2232 3.3086 2.5390 H 0 0 0 0 0 0 -3.5037 3.4649 2.2015 H 0 0 0 0 0 0 -4.6841 3.4197 0.8681 H 0 0 0 0 0 0 -5.0741 -2.2556 0.3527 H 0 0 0 0 0 0 -5.9691 -2.0963 1.8632 H 0 0 0 0 0 0 -5.8998 -0.7361 0.7429 H 0 0 0 0 0 0 -1.4030 -3.0566 -1.4506 H 0 0 0 0 0 0 -0.3481 -2.8426 -0.0318 H 0 0 0 0 0 0 -1.4233 -4.2310 -0.1415 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 14 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814984 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -140.583 > 5.64666e-05 > 1 $$$$ ZINC03814885 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -3.0062 -0.1737 -3.0432 C 0 0 0 0 0 0 -3.3923 -0.8958 -1.8833 O 0 0 0 0 0 0 -2.9738 -0.4321 -0.6523 C 0 0 0 0 0 0 -2.1836 0.7283 -0.4749 C 0 0 0 0 0 0 -1.7655 1.1297 0.8119 C 0 0 0 0 0 0 -2.1555 0.3702 1.9347 C 0 0 0 0 0 0 -2.9573 -0.7869 1.7838 C 0 0 0 0 0 0 -3.3530 -1.1791 0.4849 C 0 0 0 0 0 0 -4.1318 -2.2949 0.3228 O 0 0 0 0 0 0 -3.3777 -3.4902 0.2222 C 0 0 0 0 0 0 -3.3748 -1.5748 2.8377 O 0 0 0 0 0 0 -3.0697 -1.1536 4.1584 C 0 0 0 0 0 0 -0.9661 2.2118 0.9599 N 0 0 0 0 0 0 0.3363 2.0772 1.6150 C 0 0 0 0 0 0 1.4925 1.8556 0.6139 C 0 0 1 0 0 0 2.8513 1.8980 1.3352 C 0 0 0 0 0 0 4.0277 1.7748 0.3564 C 0 0 0 0 0 0 3.8678 0.6039 -0.5925 C 0 0 0 0 0 0 2.6066 0.0314 -0.8500 C 0 0 0 0 0 0 2.6049 -1.0416 -1.7536 C 0 0 0 0 0 0 3.7220 -1.4921 -2.3337 N 0 0 0 0 0 0 4.8395 -0.8681 -2.0028 C 0 0 0 0 0 0 4.9893 0.1507 -1.1787 N 0 0 0 0 0 0 5.9758 -1.3220 -2.5880 N 0 0 0 0 0 0 1.4806 -1.6774 -2.0869 N 0 0 0 0 0 0 1.3317 0.5432 -0.1882 C 0 0 0 0 0 0 -1.3648 3.4506 0.5948 C 0 0 0 0 0 0 -1.6814 4.5696 0.2241 C 0 0 0 0 0 0 -1.9211 -0.1436 -3.1519 H 0 0 0 0 0 0 -3.4115 -0.6687 -3.9256 H 0 0 0 0 0 0 -3.3979 0.8443 -3.0280 H 0 0 0 0 0 0 -1.8676 1.3218 -1.3185 H 0 0 0 0 0 0 -1.8340 0.6991 2.9098 H 0 0 0 0 0 0 -2.6990 -3.4571 -0.6312 H 0 0 0 0 0 0 -2.7948 -3.6704 1.1264 H 0 0 0 0 0 0 -4.0511 -4.3356 0.0831 H 0 0 0 0 0 0 -3.5073 -1.8550 4.8687 H 0 0 0 0 0 0 -1.9931 -1.1374 4.3326 H 0 0 0 0 0 0 -3.4868 -0.1679 4.3697 H 0 0 0 0 0 0 0.5333 2.9734 2.2071 H 0 0 0 0 0 0 0.3199 1.2558 2.3319 H 0 0 0 0 0 0 1.4887 2.6839 -0.0973 H 0 0 0 0 0 0 2.9530 2.8182 1.9108 H 0 0 0 0 0 0 2.8992 1.0759 2.0504 H 0 0 0 0 0 0 4.1113 2.6815 -0.2430 H 0 0 0 0 0 0 4.9639 1.6732 0.9064 H 0 0 0 0 0 0 5.8504 -1.8988 -3.4019 H 0 0 0 0 0 0 6.7651 -0.7006 -2.5542 H 0 0 0 0 0 0 0.6584 -1.5650 -1.5180 H 0 0 0 0 0 0 1.5774 -2.5461 -2.5877 H 0 0 0 0 0 0 0.9714 -0.2479 0.4707 H 0 0 0 0 0 0 0.5724 0.6811 -0.9578 H 0 0 0 0 0 0 -1.9650 5.5462 -0.0989 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 26 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 3 0 0 0 28 53 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814885 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 15_S_14_26_16_42 > -122.539 > 0.000117379 > 1 $$$$ ZINC03814850 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.9621 -3.0372 -1.6379 C 0 0 0 0 0 0 -0.9863 -1.5778 -1.6837 N 0 0 0 0 0 0 0.1799 -0.9618 -2.3228 C 0 0 0 0 0 0 1.0921 -0.2035 -1.3604 C 0 0 0 0 0 0 0.8466 1.1643 -1.1442 C 0 0 0 0 0 0 1.6515 1.8950 -0.2600 C 0 0 0 0 0 0 2.7141 1.2846 0.4275 C 0 0 0 0 0 0 2.9852 -0.0956 0.2173 C 0 0 0 0 0 0 2.1650 -0.8427 -0.6859 C 0 0 0 0 0 0 2.4291 -2.5316 -1.0020 Cl 0 0 0 0 0 0 4.0873 -0.5904 0.9656 C 0 0 0 0 0 0 4.8006 0.1828 1.7963 N 0 0 0 0 0 0 4.4308 1.4434 1.8956 C 0 0 0 0 0 0 3.4466 2.0429 1.2642 N 0 0 0 0 0 0 5.1543 2.2193 2.7432 N 0 0 0 0 0 0 4.5377 -1.8501 0.9315 N 0 0 0 0 0 0 -1.9201 -0.8631 -1.0085 C 0 0 0 0 0 0 -2.4319 0.3353 -1.5505 C 0 0 0 0 0 0 -3.3918 1.1017 -0.8472 C 0 0 0 0 0 0 -3.8369 0.6487 0.4135 C 0 0 0 0 0 0 -3.3505 -0.5553 0.9706 C 0 0 0 0 0 0 -2.3911 -1.3046 0.2473 C 0 0 0 0 0 0 -3.8448 -0.9270 2.2052 O 0 0 0 0 0 0 -3.3813 -2.1376 2.7835 C 0 0 0 0 0 0 -4.7721 1.3849 1.0932 O 0 0 0 0 0 0 -4.2041 2.2466 2.0644 C 0 0 0 0 0 0 -3.9222 2.2874 -1.3153 O 0 0 0 0 0 0 -3.5664 2.7204 -2.6191 C 0 0 0 0 0 0 -0.3634 -3.3850 -0.7953 H 0 0 0 0 0 0 -1.9697 -3.4416 -1.5305 H 0 0 0 0 0 0 -0.5405 -3.4588 -2.5512 H 0 0 0 0 0 0 -0.1588 -0.2748 -3.0984 H 0 0 0 0 0 0 0.7632 -1.7077 -2.8633 H 0 0 0 0 0 0 0.0312 1.6574 -1.6513 H 0 0 0 0 0 0 1.4582 2.9433 -0.0872 H 0 0 0 0 0 0 5.0376 3.2159 2.6694 H 0 0 0 0 0 0 6.0342 1.8516 3.0647 H 0 0 0 0 0 0 4.0677 -2.5611 0.3883 H 0 0 0 0 0 0 5.2913 -2.1328 1.5380 H 0 0 0 0 0 0 -2.0849 0.6520 -2.5196 H 0 0 0 0 0 0 -1.9885 -2.2166 0.6567 H 0 0 0 0 0 0 -3.6182 -2.9967 2.1545 H 0 0 0 0 0 0 -2.3063 -2.1062 2.9661 H 0 0 0 0 0 0 -3.8737 -2.2876 3.7442 H 0 0 0 0 0 0 -3.6755 1.6866 2.8369 H 0 0 0 0 0 0 -3.5085 2.9511 1.6060 H 0 0 0 0 0 0 -4.9935 2.8212 2.5483 H 0 0 0 0 0 0 -4.1025 3.6410 -2.8497 H 0 0 0 0 0 0 -2.4993 2.9343 -2.6904 H 0 0 0 0 0 0 -3.8405 1.9820 -3.3738 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814850 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -80.0146 > 8.27942e-05 > 1 $$$$ ZINC03814946 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.5728 1.3985 0.5637 C 0 0 0 0 0 0 2.3124 0.0671 0.7105 C 0 0 0 0 0 0 1.5729 -1.1337 0.8517 C 0 0 0 0 0 0 2.2856 -2.3306 1.0107 C 0 0 0 0 0 0 3.6180 -2.4059 1.0146 N 0 0 0 0 0 0 4.3427 -1.2848 0.8684 C 0 0 0 0 0 0 3.7392 -0.0270 0.7137 C 0 0 0 0 0 0 4.6504 1.0517 0.5668 C 0 0 0 0 0 0 5.9709 0.8805 0.5741 N 0 0 0 0 0 0 6.3931 -0.3533 0.7335 C 0 0 0 0 0 0 5.6750 -1.4398 0.8758 N 0 0 0 0 0 0 7.7440 -0.5237 0.7508 N 0 0 0 0 0 0 4.3148 2.3366 0.3995 N 0 0 0 0 0 0 0.0409 -1.1894 0.8484 C 0 0 0 0 0 0 -0.6595 -0.8868 -0.4186 N 0 0 0 0 0 0 -0.0655 -1.1035 -1.6201 C 0 0 0 0 0 0 -0.5721 -0.8746 -2.7187 O 0 0 0 0 0 0 -1.9927 -0.3689 -0.3097 C 0 0 0 0 0 0 -2.8922 -0.9362 0.6223 C 0 0 0 0 0 0 -4.2012 -0.4197 0.7790 C 0 0 0 0 0 0 -4.6041 0.6781 -0.0118 C 0 0 0 0 0 0 -3.7240 1.2647 -0.9483 C 0 0 0 0 0 0 -2.4180 0.7367 -1.0842 C 0 0 0 0 0 0 -4.1948 2.3385 -1.6764 O 0 0 0 0 0 0 -3.3920 2.8406 -2.7343 C 0 0 0 0 0 0 -5.8663 1.1876 0.1501 O 0 0 0 0 0 0 -6.7913 0.6977 -0.8054 C 0 0 0 0 0 0 -5.1283 -0.9305 1.6646 O 0 0 0 0 0 0 -4.7580 -2.0332 2.4774 C 0 0 0 0 0 0 1.8506 2.0777 1.3698 H 0 0 0 0 0 0 1.8084 1.8606 -0.3957 H 0 0 0 0 0 0 0.4895 1.3179 0.6057 H 0 0 0 0 0 0 1.7715 -3.2735 1.1284 H 0 0 0 0 0 0 8.3109 0.2401 0.4222 H 0 0 0 0 0 0 8.0894 -1.4647 0.6562 H 0 0 0 0 0 0 3.3839 2.6731 0.5724 H 0 0 0 0 0 0 5.0595 3.0177 0.4178 H 0 0 0 0 0 0 -0.2691 -2.1893 1.1552 H 0 0 0 0 0 0 -0.3173 -0.5271 1.6384 H 0 0 0 0 0 0 0.9393 -1.5366 -1.5087 H 0 0 0 0 0 0 -2.5703 -1.7807 1.2095 H 0 0 0 0 0 0 -1.7234 1.1799 -1.7806 H 0 0 0 0 0 0 -3.9399 3.6220 -3.2607 H 0 0 0 0 0 0 -2.4690 3.2830 -2.3576 H 0 0 0 0 0 0 -3.1513 2.0615 -3.4593 H 0 0 0 0 0 0 -6.5068 0.9792 -1.8201 H 0 0 0 0 0 0 -6.8708 -0.3891 -0.7538 H 0 0 0 0 0 0 -7.7776 1.1161 -0.6059 H 0 0 0 0 0 0 -4.5076 -2.9068 1.8742 H 0 0 0 0 0 0 -3.9171 -1.7857 3.1266 H 0 0 0 0 0 0 -5.5980 -2.3049 3.1167 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814946 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -107.146 > 8.79525e-05 > 1 $$$$ ZINC03814956 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.2509 -3.4867 -0.7758 C 0 0 0 0 0 0 0.2935 -2.3872 -0.2978 C 0 0 0 0 0 0 0.6497 -1.0688 -0.8332 N 0 0 0 0 0 0 -0.3245 -0.4784 -1.7581 C 0 0 0 0 0 0 -1.7571 -0.4060 -1.2333 C 0 0 0 0 0 0 -2.7430 -1.1484 -1.8966 C 0 0 0 0 0 0 -4.0289 -1.1752 -1.5319 N 0 0 0 0 0 0 -4.4198 -0.4691 -0.4585 C 0 0 0 0 0 0 -3.5233 0.3121 0.2863 C 0 0 0 0 0 0 -2.1531 0.3791 -0.1225 C 0 0 0 0 0 0 -1.1225 1.2669 0.5764 C 0 0 0 0 0 0 -4.0969 0.9738 1.4023 C 0 0 0 0 0 0 -5.3910 0.8805 1.7033 N 0 0 0 0 0 0 -6.1140 0.1225 0.9102 C 0 0 0 0 0 0 -5.7213 -0.5534 -0.1412 N 0 0 0 0 0 0 -7.4356 0.0232 1.2237 N 0 0 0 0 0 0 -3.4323 1.7355 2.2793 N 0 0 0 0 0 0 1.8536 -0.4888 -0.5810 C 0 0 0 0 0 0 2.5294 0.2434 -1.5835 C 0 0 0 0 0 0 3.7786 0.8574 -1.3245 C 0 0 0 0 0 0 4.3517 0.7245 -0.0413 C 0 0 0 0 0 0 3.7007 -0.0058 0.9764 C 0 0 0 0 0 0 2.4522 -0.6099 0.6931 C 0 0 0 0 0 0 4.3344 -0.0849 2.2007 O 0 0 0 0 0 0 3.7045 -0.8118 3.2445 C 0 0 0 0 0 0 5.5526 1.3286 0.2242 O 0 0 0 0 0 0 6.6643 0.4856 -0.0229 C 0 0 0 0 0 0 4.4899 1.5818 -2.2602 O 0 0 0 0 0 0 3.9212 1.7715 -3.5468 C 0 0 0 0 0 0 0.9408 -4.4595 -0.3938 H 0 0 0 0 0 0 1.2660 -3.5486 -1.8641 H 0 0 0 0 0 0 2.2717 -3.3118 -0.4356 H 0 0 0 0 0 0 0.2640 -2.3549 0.7912 H 0 0 0 0 0 0 -0.7153 -2.6666 -0.6016 H 0 0 0 0 0 0 -0.3031 -1.0570 -2.6829 H 0 0 0 0 0 0 -0.0383 0.5351 -2.0405 H 0 0 0 0 0 0 -2.4921 -1.7542 -2.7548 H 0 0 0 0 0 0 -1.4945 2.2861 0.6791 H 0 0 0 0 0 0 -0.8758 0.8660 1.5594 H 0 0 0 0 0 0 -0.1884 1.3632 0.0290 H 0 0 0 0 0 0 -7.8073 0.6991 1.8698 H 0 0 0 0 0 0 -8.0432 -0.3660 0.5214 H 0 0 0 0 0 0 -2.4319 1.6705 2.3561 H 0 0 0 0 0 0 -3.9331 2.0117 3.1105 H 0 0 0 0 0 0 2.0877 0.3124 -2.5636 H 0 0 0 0 0 0 1.9330 -1.1610 1.4586 H 0 0 0 0 0 0 3.5705 -1.8605 2.9758 H 0 0 0 0 0 0 4.3326 -0.7780 4.1346 H 0 0 0 0 0 0 2.7388 -0.3775 3.5064 H 0 0 0 0 0 0 7.5861 1.0220 0.2012 H 0 0 0 0 0 0 6.6333 -0.4060 0.6049 H 0 0 0 0 0 0 6.7011 0.1764 -1.0685 H 0 0 0 0 0 0 3.7871 0.8222 -4.0669 H 0 0 0 0 0 0 2.9645 2.2922 -3.4878 H 0 0 0 0 0 0 4.5925 2.3841 -4.1486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814956 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -120.467 > 4.67791e-05 > 1 $$$$ ZINC03814955 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.9082 1.9673 1.7043 C 0 0 0 0 0 0 2.5147 0.7001 0.9430 C 0 0 0 0 0 0 1.2381 0.1152 1.1491 C 0 0 0 0 0 0 0.9098 -1.0148 0.3880 C 0 0 0 0 0 0 1.7220 -1.5763 -0.5130 N 0 0 0 0 0 0 2.9374 -1.0463 -0.7149 C 0 0 0 0 0 0 3.3919 0.0730 -0.0005 C 0 0 0 0 0 0 4.7175 0.4741 -0.3106 C 0 0 0 0 0 0 5.4592 -0.1442 -1.2278 N 0 0 0 0 0 0 4.8929 -1.1616 -1.8361 C 0 0 0 0 0 0 3.6992 -1.6608 -1.6337 N 0 0 0 0 0 0 5.6489 -1.7874 -2.7804 N 0 0 0 0 0 0 5.3858 1.4756 0.2744 N 0 0 0 0 0 0 0.2021 0.6214 2.1532 C 0 0 0 0 0 0 -0.9362 1.3188 1.5420 N 0 0 0 0 0 0 -0.8807 2.7826 1.6102 C 0 0 0 0 0 0 -0.0955 3.3754 0.5108 C 0 0 0 0 0 0 0.5518 3.8360 -0.4162 C 0 0 0 0 0 0 -1.9677 0.6684 0.9350 C 0 0 0 0 0 0 -2.4940 -0.5235 1.4841 C 0 0 0 0 0 0 -3.5576 -1.2150 0.8554 C 0 0 0 0 0 0 -4.0995 -0.6948 -0.3390 C 0 0 0 0 0 0 -3.6039 0.5002 -0.9036 C 0 0 0 0 0 0 -2.5403 1.1725 -0.2551 C 0 0 0 0 0 0 -4.1941 0.9404 -2.0719 O 0 0 0 0 0 0 -3.6985 2.1253 -2.6764 C 0 0 0 0 0 0 -5.1348 -1.3554 -0.9472 O 0 0 0 0 0 0 -4.7046 -2.2414 -1.9662 C 0 0 0 0 0 0 -4.1074 -2.3864 1.3373 O 0 0 0 0 0 0 -3.5866 -2.9390 2.5362 C 0 0 0 0 0 0 3.6702 1.7464 2.4516 H 0 0 0 0 0 0 3.2831 2.7232 1.0146 H 0 0 0 0 0 0 2.0861 2.4582 2.2152 H 0 0 0 0 0 0 -0.0500 -1.4948 0.5047 H 0 0 0 0 0 0 6.6312 -1.5723 -2.8124 H 0 0 0 0 0 0 5.3272 -2.6815 -3.1134 H 0 0 0 0 0 0 5.0857 1.8473 1.1587 H 0 0 0 0 0 0 6.3679 1.5545 0.0575 H 0 0 0 0 0 0 -0.1470 -0.2489 2.7059 H 0 0 0 0 0 0 0.6518 1.2277 2.9356 H 0 0 0 0 0 0 -1.8876 3.2010 1.5716 H 0 0 0 0 0 0 -0.4462 3.1104 2.5551 H 0 0 0 0 0 0 1.1205 4.2203 -1.2329 H 0 0 0 0 0 0 -2.0899 -0.8976 2.4084 H 0 0 0 0 0 0 -2.1405 2.0764 -0.6807 H 0 0 0 0 0 0 -3.8155 2.9876 -2.0187 H 0 0 0 0 0 0 -2.6493 2.0216 -2.9562 H 0 0 0 0 0 0 -4.2633 2.3268 -3.5864 H 0 0 0 0 0 0 -4.0327 -3.0030 -1.5678 H 0 0 0 0 0 0 -5.5677 -2.7478 -2.3978 H 0 0 0 0 0 0 -4.1923 -1.7086 -2.7683 H 0 0 0 0 0 0 -2.5312 -3.1944 2.4323 H 0 0 0 0 0 0 -3.7150 -2.2574 3.3780 H 0 0 0 0 0 0 -4.1254 -3.8568 2.7713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 3 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > dhfr_clustered_3D_MM.sdf > ZINC03814955 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -120.3 > 5.19647e-05 > 1 $$$$ ZINC03814838 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.6949 -0.3306 1.9555 C 0 0 0 0 0 0 0.3186 -0.3189 1.6521 C 0 0 0 0 0 0 -0.1169 -0.4499 0.3178 C 0 0 0 0 0 0 0.8403 -0.6015 -0.7095 C 0 0 0 0 0 0 2.2146 -0.6143 -0.4045 C 0 0 0 0 0 0 2.6557 -0.4660 0.9307 C 0 0 0 0 0 0 4.1217 -0.4923 1.2715 C 0 0 0 0 0 0 4.4968 -0.9379 2.3585 O 0 0 0 0 0 0 4.9220 -0.0040 0.3228 N 0 0 0 0 0 0 6.3772 0.1229 0.3343 C 0 0 1 0 0 0 6.8940 0.4886 -1.0910 C 0 0 0 0 0 0 6.3104 -0.3091 -2.2629 C 0 0 0 0 0 0 7.0946 -1.0112 -2.9406 O 0 0 0 0 0 0 6.8249 1.2236 1.3119 C 0 0 0 0 0 0 7.8777 1.0268 1.9609 O 0 0 0 0 0 0 -1.4371 -0.4262 0.0545 N 0 0 0 0 0 0 -2.0792 -0.4692 -1.2480 C 0 0 0 0 0 0 -3.5969 -0.3501 -1.1886 C 0 0 0 0 0 0 -4.3697 -0.5056 -2.3565 C 0 0 0 0 0 0 -5.7112 -0.4053 -2.3615 N 0 0 0 0 0 0 -6.3100 -0.1401 -1.1771 C 0 0 0 0 0 0 -5.5109 0.0153 0.0047 C 0 0 0 0 0 0 -4.1608 -0.0871 0.0075 N 0 0 0 0 0 0 -6.2517 0.2916 1.1707 C 0 0 0 0 0 0 -7.5783 0.4174 1.2177 N 0 0 0 0 0 0 -8.1861 0.2448 0.0465 C 0 0 0 0 0 0 -7.6489 -0.0242 -1.1375 N 0 0 0 0 0 0 -9.5076 0.3592 0.0608 N 0 0 0 0 0 0 -5.6225 0.4583 2.3430 N 0 0 0 0 0 0 5.0846 -0.1816 -2.5027 O 0 5 0 0 0 0 6.1340 2.2687 1.3819 O 0 5 0 0 0 0 2.0289 -0.2269 2.9780 H 0 0 0 0 0 0 -0.3912 -0.2047 2.4564 H 0 0 0 0 0 0 0.5509 -0.7087 -1.7429 H 0 0 0 0 0 0 2.9331 -0.7373 -1.2057 H 0 0 0 0 0 0 4.5174 0.2822 -0.5597 H 0 0 0 0 0 0 6.8068 -0.8295 0.6450 H 0 0 0 0 0 0 6.6791 1.5377 -1.2960 H 0 0 0 0 0 0 7.9799 0.3993 -1.1093 H 0 0 0 0 0 0 -2.0851 -0.2798 0.8161 H 0 0 0 0 0 0 -1.6890 0.3416 -1.8651 H 0 0 0 0 0 0 -1.8177 -1.4060 -1.7422 H 0 0 0 0 0 0 -3.9018 -0.7142 -3.3075 H 0 0 0 0 0 0 -10.0366 0.2257 -0.7849 H 0 0 0 0 0 0 -9.9940 0.5429 0.9223 H 0 0 0 0 0 0 -6.1051 0.8905 3.1125 H 0 0 0 0 0 0 -4.6152 0.5380 2.3103 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M CHG 2 30 -1 31 -1 M END > dhfr_clustered_3D_MM.sdf > ZINC03814838 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 10_S_9_14_11_37 > -63.9029 > 0.000169085 > 1 $$$$ fmcs-1.0/sample_files/egfr_clustered_3D_MM_2.sdf000755 000770 000024 00002260630 11754344114 022037 0ustar00dalkestaff000000 000000 ZINC00118570 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 4.8833 -0.1094 -0.0876 C 0 0 0 0 0 0 4.2584 -1.2044 0.5391 C 0 0 0 0 0 0 2.8549 -1.3239 0.5181 C 0 0 0 0 0 0 2.0646 -0.3466 -0.1237 C 0 0 0 0 0 0 2.6984 0.7450 -0.7574 C 0 0 0 0 0 0 4.1015 0.8650 -0.7367 C 0 0 0 0 0 0 0.7258 -0.5018 -0.1474 N 0 0 0 0 0 0 -0.3469 0.3071 -0.0040 C 0 0 0 0 0 0 -1.6577 -0.2137 -0.0269 C 0 0 0 0 0 0 -1.9533 -1.5845 -0.2238 C 0 0 0 0 0 0 -3.2919 -2.0214 -0.2312 C 0 0 0 0 0 0 -4.3340 -1.0952 -0.0449 C 0 0 0 0 0 0 -4.0335 0.2666 0.1453 C 0 0 0 0 0 0 -2.7022 0.7254 0.1553 C 0 0 0 0 0 0 -2.4482 2.0289 0.3356 N 0 0 0 0 0 0 -1.1762 2.4016 0.3337 C 0 0 0 0 0 0 -0.1208 1.6158 0.1739 N 0 0 0 0 0 0 5.9597 -0.0163 -0.0707 H 0 0 0 0 0 0 4.8557 -1.9531 1.0382 H 0 0 0 0 0 0 2.3948 -2.1692 1.0080 H 0 0 0 0 0 0 2.1111 1.4987 -1.2617 H 0 0 0 0 0 0 4.5749 1.7070 -1.2197 H 0 0 0 0 0 0 0.4541 -1.4652 -0.0781 H 0 0 0 0 0 0 -1.1695 -2.3093 -0.3784 H 0 0 0 0 0 0 -3.5217 -3.0681 -0.3830 H 0 0 0 0 0 0 -5.3624 -1.4271 -0.0509 H 0 0 0 0 0 0 -4.8256 0.9855 0.2859 H 0 0 0 0 0 0 -0.9788 3.4536 0.4779 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC00118570 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -85.0858 > 0.000117378 > 1 $$$$ ZINC03815331 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -4.8729 0.1088 0.1028 C 0 0 0 0 0 0 -4.2535 1.1893 -0.5540 C 0 0 0 0 0 0 -2.8499 1.3100 -0.5460 C 0 0 0 0 0 0 -2.0552 0.3485 0.1131 C 0 0 0 0 0 0 -2.6827 -0.7286 0.7767 C 0 0 0 0 0 0 -4.0858 -0.8498 0.7686 C 0 0 0 0 0 0 -0.7171 0.5026 0.1238 N 0 0 0 0 0 0 0.3452 -0.3170 -0.0147 C 0 0 0 0 0 0 1.6655 0.2038 0.0277 C 0 0 0 0 0 0 1.9605 1.5741 0.2452 C 0 0 0 0 0 0 3.3016 2.0107 0.2691 C 0 0 0 0 0 0 4.3529 1.0914 0.0786 C 0 0 0 0 0 0 4.0694 -0.2728 -0.1326 C 0 0 0 0 0 0 2.7275 -0.7138 -0.1554 C 0 0 0 0 0 0 2.3906 -2.0673 -0.3568 C 0 0 0 0 0 0 1.1116 -2.5030 -0.3791 N 0 0 0 0 0 0 0.1059 -1.6365 -0.2127 N 0 0 0 0 0 0 -5.9493 0.0139 0.0951 H 0 0 0 0 0 0 -4.8549 1.9252 -1.0668 H 0 0 0 0 0 0 -2.3933 2.1429 -1.0595 H 0 0 0 0 0 0 -2.0915 -1.4709 1.2938 H 0 0 0 0 0 0 -4.5545 -1.6816 1.2735 H 0 0 0 0 0 0 -0.4358 1.4609 0.0281 H 0 0 0 0 0 0 1.1749 2.2930 0.4100 H 0 0 0 0 0 0 3.5283 3.0545 0.4383 H 0 0 0 0 0 0 5.3780 1.4355 0.0993 H 0 0 0 0 0 0 4.8744 -0.9792 -0.2744 H 0 0 0 0 0 0 3.1550 -2.8168 -0.5007 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815331 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 27.5175 > 0.000198449 > 1 $$$$ ZINC00151213 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -4.9730 -1.2282 -0.8893 C 0 0 0 0 0 0 -5.7440 -0.1108 -0.5210 C 0 0 0 0 0 0 -5.1206 1.0059 0.0666 C 0 0 0 0 0 0 -3.7318 1.0287 0.2974 C 0 0 0 0 0 0 -2.9627 -0.1026 -0.0702 C 0 0 0 0 0 0 -3.5826 -1.2275 -0.6665 C 0 0 0 0 0 0 -1.5791 -0.0194 0.1893 C 0 0 0 0 0 0 -1.0377 1.0725 0.7451 N 0 0 0 0 0 0 -1.8548 2.0724 1.0463 C 0 0 0 0 0 0 -3.1660 2.1077 0.8556 N 0 0 0 0 0 0 -0.7509 -1.0471 -0.1011 N 0 0 0 0 0 0 0.5659 -1.2957 0.0564 C 0 0 0 0 0 0 0.9738 -2.5829 0.4673 C 0 0 0 0 0 0 2.3420 -2.8812 0.6228 C 0 0 0 0 0 0 3.3130 -1.8953 0.3616 C 0 0 0 0 0 0 2.9149 -0.6121 -0.0570 C 0 0 0 0 0 0 1.5474 -0.3148 -0.2127 C 0 0 0 0 0 0 4.3090 0.7980 -0.4402 Br 0 0 0 0 0 0 -5.4505 -2.0852 -1.3465 H 0 0 0 0 0 0 -6.8111 -0.1078 -0.6915 H 0 0 0 0 0 0 -5.7026 1.8694 0.3495 H 0 0 0 0 0 0 -3.0085 -2.0902 -0.9660 H 0 0 0 0 0 0 -1.4058 2.9463 1.4949 H 0 0 0 0 0 0 -1.2796 -1.8730 -0.3171 H 0 0 0 0 0 0 0.2436 -3.3511 0.6773 H 0 0 0 0 0 0 2.6470 -3.8661 0.9443 H 0 0 0 0 0 0 4.3633 -2.1183 0.4798 H 0 0 0 0 0 0 1.2601 0.6744 -0.5372 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 28 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC00151213 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -81.9587 > 0.000127876 > 1 $$$$ ZINC00151212 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -3.7769 -1.8180 -0.5127 C 0 0 0 0 0 0 -4.7400 -0.8253 -0.2572 C 0 0 0 0 0 0 -4.3289 0.4720 0.1018 C 0 0 0 0 0 0 -2.9642 0.8000 0.2136 C 0 0 0 0 0 0 -1.9999 -0.2065 -0.0390 C 0 0 0 0 0 0 -2.4065 -1.5124 -0.4057 C 0 0 0 0 0 0 -0.6511 0.1837 0.0922 C 0 0 0 0 0 0 -0.3168 1.4359 0.4304 N 0 0 0 0 0 0 -1.3044 2.2951 0.6414 C 0 0 0 0 0 0 -2.6031 2.0449 0.5540 N 0 0 0 0 0 0 0.3533 -0.6987 -0.1046 N 0 0 0 0 0 0 1.6997 -0.6600 -0.0197 C 0 0 0 0 0 0 2.3792 -1.7593 0.5480 C 0 0 0 0 0 0 3.7855 -1.7609 0.6336 C 0 0 0 0 0 0 4.5232 -0.6653 0.1451 C 0 0 0 0 0 0 3.8544 0.4309 -0.4302 C 0 0 0 0 0 0 2.4486 0.4319 -0.5152 C 0 0 0 0 0 0 4.5657 1.4804 -0.9056 F 0 0 0 0 0 0 -4.0919 -2.8145 -0.7945 H 0 0 0 0 0 0 -5.7925 -1.0564 -0.3394 H 0 0 0 0 0 0 -5.0597 1.2415 0.2965 H 0 0 0 0 0 0 -1.6842 -2.2854 -0.6162 H 0 0 0 0 0 0 -1.0211 3.3009 0.9145 H 0 0 0 0 0 0 -0.0062 -1.6351 -0.1493 H 0 0 0 0 0 0 1.8307 -2.6071 0.9323 H 0 0 0 0 0 0 4.2990 -2.6020 1.0753 H 0 0 0 0 0 0 5.6014 -0.6603 0.2080 H 0 0 0 0 0 0 1.9523 1.2805 -0.9621 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 28 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC00151212 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -81.4049 > 0.000172796 > 1 $$$$ ZINC03815388 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -5.0815 0.5064 0.1158 C 0 0 0 0 0 0 -4.3444 1.4883 -0.5732 C 0 0 0 0 0 0 -2.9364 1.4416 -0.5772 C 0 0 0 0 0 0 -2.2544 0.4096 0.1020 C 0 0 0 0 0 0 -2.9998 -0.5677 0.7979 C 0 0 0 0 0 0 -4.4074 -0.5215 0.8021 C 0 0 0 0 0 0 -0.9065 0.4060 0.1001 N 0 0 0 0 0 0 0.0597 -0.5311 -0.0177 C 0 0 0 0 0 0 1.4221 -0.1748 -0.0254 C 0 0 0 0 0 0 1.8798 1.1540 0.1159 C 0 0 0 0 0 0 3.2597 1.4219 0.0943 C 0 0 0 0 0 0 4.1835 0.3732 -0.0680 C 0 0 0 0 0 0 3.7209 -0.9466 -0.2009 C 0 0 0 0 0 0 2.3447 -1.2369 -0.1795 C 0 0 0 0 0 0 1.9332 -2.5054 -0.3051 N 0 0 0 0 0 0 0.6258 -2.7226 -0.2773 C 0 0 0 0 0 0 -0.3245 -1.8088 -0.1403 N 0 0 0 0 0 0 3.6917 2.6768 0.2291 N 0 0 0 0 0 0 -6.1616 0.5407 0.1180 H 0 0 0 0 0 0 -4.8590 2.2776 -1.1011 H 0 0 0 0 0 0 -2.3897 2.2020 -1.1150 H 0 0 0 0 0 0 -2.4955 -1.3606 1.3311 H 0 0 0 0 0 0 -4.9673 -1.2773 1.3329 H 0 0 0 0 0 0 -0.5264 1.3267 -0.0227 H 0 0 0 0 0 0 1.1825 1.9655 0.2473 H 0 0 0 0 0 0 5.2455 0.5686 -0.0891 H 0 0 0 0 0 0 4.4197 -1.7586 -0.3219 H 0 0 0 0 0 0 0.3013 -3.7479 -0.3772 H 0 0 0 0 0 0 4.6768 2.8863 0.3091 H 0 0 0 0 0 0 3.0632 3.4324 0.4605 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815388 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -120.168 > 0.000151392 > 1 $$$$ ZINC00104621 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -5.0283 1.7013 -0.8091 C 0 0 0 0 0 0 -4.0633 0.6936 -0.2186 C 0 0 0 0 0 0 -4.5491 -0.5008 0.3509 C 0 0 0 0 0 0 -3.6493 -1.4366 0.8950 C 0 0 0 0 0 0 -2.2646 -1.1832 0.8693 C 0 0 0 0 0 0 -1.7671 0.0053 0.2920 C 0 0 0 0 0 0 -2.6751 0.9433 -0.2448 C 0 0 0 0 0 0 -0.4491 0.2880 0.2733 N 0 0 0 0 0 0 0.6874 -0.4000 0.0280 C 0 0 0 0 0 0 1.9419 0.2452 0.0309 C 0 0 0 0 0 0 2.1142 1.6228 0.3101 C 0 0 0 0 0 0 3.4036 2.1885 0.2907 C 0 0 0 0 0 0 4.5191 1.3841 -0.0041 C 0 0 0 0 0 0 4.3413 0.0146 -0.2759 C 0 0 0 0 0 0 3.0613 -0.5721 -0.2609 C 0 0 0 0 0 0 2.9248 -1.8797 -0.5207 N 0 0 0 0 0 0 1.6960 -2.3757 -0.4904 C 0 0 0 0 0 0 0.5794 -1.7103 -0.2310 N 0 0 0 0 0 0 -5.1550 1.5189 -1.8764 H 0 0 0 0 0 0 -6.0059 1.6333 -0.3308 H 0 0 0 0 0 0 -4.6592 2.7185 -0.6749 H 0 0 0 0 0 0 -5.6100 -0.7055 0.3725 H 0 0 0 0 0 0 -4.0185 -2.3520 1.3329 H 0 0 0 0 0 0 -1.5863 -1.9092 1.2933 H 0 0 0 0 0 0 -2.3120 1.8580 -0.6897 H 0 0 0 0 0 0 -0.2749 1.2760 0.2616 H 0 0 0 0 0 0 1.2730 2.2547 0.5484 H 0 0 0 0 0 0 3.5391 3.2407 0.5053 H 0 0 0 0 0 0 5.5100 1.8149 -0.0191 H 0 0 0 0 0 0 5.1907 -0.6118 -0.5002 H 0 0 0 0 0 0 1.5933 -3.4303 -0.6990 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC00104621 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -84.5421 > 6.37543e-05 > 1 $$$$ ZINC03815229 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 -2.0908 -2.1798 1.0092 C 0 0 0 0 0 0 -0.7623 -1.7168 0.9407 C 0 0 0 0 0 0 -0.4794 -0.4181 0.4606 C 0 0 0 0 0 0 -1.5484 0.4156 0.0659 C 0 0 0 0 0 0 -2.8772 -0.0473 0.1340 C 0 0 0 0 0 0 -3.1498 -1.3449 0.6046 C 0 0 0 0 0 0 -4.3937 1.1555 -0.4413 Br 0 0 0 0 0 0 0.7831 0.0573 0.4044 N 0 0 0 0 0 0 1.9811 -0.4408 0.0211 C 0 0 0 0 0 0 3.1573 0.3357 0.0425 C 0 0 0 0 0 0 3.2306 1.6778 0.4674 C 0 0 0 0 0 0 4.3714 2.3929 0.4735 N 0 0 0 0 0 0 5.4972 1.7854 0.0556 C 0 0 0 0 0 0 5.5305 0.4527 -0.3824 C 0 0 0 0 0 0 4.3404 -0.2945 -0.3916 C 0 0 0 0 0 0 4.3326 -1.5727 -0.8033 N 0 0 0 0 0 0 3.1712 -2.2116 -0.7820 C 0 0 0 0 0 0 2.0051 -1.7154 -0.3923 N 0 0 0 0 0 0 -2.2949 -3.1765 1.3720 H 0 0 0 0 0 0 0.0397 -2.3691 1.2565 H 0 0 0 0 0 0 -1.3669 1.4145 -0.3017 H 0 0 0 0 0 0 -4.1704 -1.6955 0.6546 H 0 0 0 0 0 0 0.8090 1.0561 0.5195 H 0 0 0 0 0 0 2.3516 2.2023 0.8118 H 0 0 0 0 0 0 6.3988 2.3798 0.0712 H 0 0 0 0 0 0 6.4575 0.0060 -0.7082 H 0 0 0 0 0 0 3.1756 -3.2392 -1.1133 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815229 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -110.508 > 7.42814e-05 > 1 $$$$ ZINC03815317 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.8221 1.2526 -0.0899 C 0 0 0 0 0 0 -3.6359 2.0218 -0.6935 C 0 0 0 0 0 0 -2.5251 1.0630 -1.1503 C 0 0 0 0 0 0 -2.0588 0.1614 0.0059 C 0 0 1 0 0 0 -3.2503 -0.6189 0.5975 C 0 0 0 0 0 0 -4.3632 0.3368 1.0565 C 0 0 0 0 0 0 -1.0605 -0.7609 -0.5173 N 0 0 1 0 0 0 -0.1496 -1.2661 0.5029 C 0 0 2 0 0 0 1.1970 -0.5011 0.6031 C 0 0 2 0 0 0 1.0737 1.0225 0.8231 C 0 0 0 0 0 0 3.2172 1.4354 -0.1763 C 0 0 2 0 0 0 3.4343 -0.0741 -0.4251 C 0 0 0 0 0 0 2.0890 -0.7915 -0.6113 C 0 0 1 0 0 0 2.2646 -2.2391 -0.7351 N 0 0 1 0 0 0 0.9661 -2.8447 -0.9849 C 0 0 0 0 0 0 0.1203 -2.6636 0.1900 N 0 0 1 0 0 0 4.4928 2.0419 0.1080 N 0 0 0 0 0 0 2.3861 1.6560 0.9961 N 0 0 1 0 0 0 -5.5762 1.9531 0.2711 H 0 0 0 0 0 0 -5.3036 0.6552 -0.8655 H 0 0 0 0 0 0 -3.2358 2.7177 0.0450 H 0 0 0 0 0 0 -3.9737 2.6264 -1.5358 H 0 0 0 0 0 0 -1.6829 1.6366 -1.5398 H 0 0 0 0 0 0 -2.8920 0.4546 -1.9784 H 0 0 0 0 0 0 -1.6207 0.7952 0.7773 H 0 0 0 0 0 0 -3.6549 -1.3074 -0.1459 H 0 0 0 0 0 0 -2.9318 -1.2314 1.4416 H 0 0 0 0 0 0 -4.0025 0.9435 1.8881 H 0 0 0 0 0 0 -5.2101 -0.2352 1.4372 H 0 0 0 0 0 0 -1.5384 -1.5586 -0.9104 H 0 0 0 0 0 0 -0.6426 -1.2509 1.4762 H 0 0 0 0 0 0 1.7083 -0.8946 1.4843 H 0 0 0 0 0 0 0.5564 1.4792 -0.0221 H 0 0 0 0 0 0 0.4705 1.2172 1.7099 H 0 0 0 0 0 0 2.7694 1.9064 -1.0544 H 0 0 0 0 0 0 3.9732 -0.5203 0.4127 H 0 0 0 0 0 0 4.0584 -0.2169 -1.3083 H 0 0 0 0 0 0 1.6055 -0.4063 -1.5109 H 0 0 0 0 0 0 2.8838 -2.4297 -1.5127 H 0 0 0 0 0 0 0.5000 -2.4267 -1.8798 H 0 0 0 0 0 0 1.0983 -3.9131 -1.1623 H 0 0 0 0 0 0 0.6373 -3.0584 0.9653 H 0 0 0 0 0 0 4.4125 3.0320 0.2799 H 0 0 0 0 0 0 4.8661 1.6294 0.9518 H 0 0 0 0 0 0 2.2175 2.6440 1.1280 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 18 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 18 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815317 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 4_ANR_3_5_7_25 > 8_S_16_7_9_31 > 9_R_8_13_10_32 > 11_R_18_17_12_35 > 13_R_14_9_12_38 > 17.3206 > 0.000114762 > 1 $$$$ ZINC03815247 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 -2.3369 -2.8975 -0.5822 C 0 0 0 0 0 0 -0.9743 -2.5824 -0.4119 C 0 0 0 0 0 0 -0.5850 -1.2802 -0.0312 C 0 0 0 0 0 0 -1.5793 -0.3009 0.1920 C 0 0 0 0 0 0 -2.9412 -0.6151 0.0214 C 0 0 0 0 0 0 -3.3208 -1.9134 -0.3666 C 0 0 0 0 0 0 -4.3534 0.7932 0.3389 Br 0 0 0 0 0 0 0.7260 -1.0146 0.1395 N 0 0 0 0 0 0 1.5532 0.0077 -0.1635 C 0 0 0 0 0 0 2.9389 -0.1133 0.0625 C 0 0 0 0 0 0 3.5476 -1.2595 0.6271 C 0 0 0 0 0 0 4.9432 -1.2498 0.7979 C 0 0 0 0 0 0 5.7184 -0.2056 0.4472 N 0 0 0 0 0 0 5.1220 0.8840 -0.0882 C 0 0 0 0 0 0 3.7337 1.0005 -0.3088 C 0 0 0 0 0 0 3.1789 2.1046 -0.8435 N 0 0 0 0 0 0 1.8596 2.1051 -1.0064 C 0 0 0 0 0 0 1.0231 1.1193 -0.6973 N 0 0 0 0 0 0 -2.6278 -3.8942 -0.8799 H 0 0 0 0 0 0 -0.2342 -3.3500 -0.5865 H 0 0 0 0 0 0 -1.3076 0.6997 0.4940 H 0 0 0 0 0 0 -4.3670 -2.1494 -0.4964 H 0 0 0 0 0 0 1.2731 -1.8252 0.3723 H 0 0 0 0 0 0 2.9871 -2.1241 0.9415 H 0 0 0 0 0 0 5.4517 -2.1008 1.2290 H 0 0 0 0 0 0 5.7768 1.7008 -0.3532 H 0 0 0 0 0 0 1.4231 2.9951 -1.4354 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815247 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -62.3257 > 0.000103713 > 1 $$$$ ZINC03815375 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 -2.3972 -2.8508 -0.6357 C 0 0 0 0 0 0 -1.0176 -2.5893 -0.5192 C 0 0 0 0 0 0 -0.5649 -1.3245 -0.0855 C 0 0 0 0 0 0 -1.5129 -0.3294 0.2451 C 0 0 0 0 0 0 -2.8917 -0.5901 0.1282 C 0 0 0 0 0 0 -3.3346 -1.8508 -0.3128 C 0 0 0 0 0 0 -4.2371 0.8402 0.5998 Br 0 0 0 0 0 0 0.7626 -1.1106 0.0343 N 0 0 0 0 0 0 1.5964 -0.0833 -0.2469 C 0 0 0 0 0 0 2.9706 -0.1373 0.0502 C 0 0 0 0 0 0 3.5814 -1.2376 0.6882 C 0 0 0 0 0 0 4.9595 -1.1890 0.9366 C 0 0 0 0 0 0 5.6540 -0.0398 0.5385 C 0 0 0 0 0 0 5.0635 1.0065 -0.0616 N 0 0 0 0 0 0 3.7404 0.9701 -0.3030 C 0 0 0 0 0 0 3.1861 2.0328 -0.8947 N 0 0 0 0 0 0 1.8845 1.9839 -1.1194 C 0 0 0 0 0 0 1.0617 0.9902 -0.8297 N 0 0 0 0 0 0 -2.7370 -3.8183 -0.9751 H 0 0 0 0 0 0 -0.3146 -3.3682 -0.7771 H 0 0 0 0 0 0 -1.1913 0.6435 0.5866 H 0 0 0 0 0 0 -4.3934 -2.0457 -0.4013 H 0 0 0 0 0 0 1.2649 -1.9618 0.2093 H 0 0 0 0 0 0 3.0146 -2.1044 0.9922 H 0 0 0 0 0 0 5.4768 -2.0054 1.4235 H 0 0 0 0 0 0 6.7174 0.0473 0.7085 H 0 0 0 0 0 0 1.4454 2.8490 -1.5941 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815375 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -133.628 > 0.00015116 > 1 $$$$ ZINC03815227 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 2.1776 -2.1863 -0.7771 C 0 0 0 0 0 0 0.8161 -1.8277 -0.8212 C 0 0 0 0 0 0 0.4175 -0.4979 -0.5603 C 0 0 0 0 0 0 1.4016 0.4709 -0.2692 C 0 0 0 0 0 0 2.7633 0.1128 -0.2246 C 0 0 0 0 0 0 3.1525 -1.2157 -0.4773 C 0 0 0 0 0 0 4.1601 1.5081 0.2005 Br 0 0 0 0 0 0 -0.8763 -0.1260 -0.6099 N 0 0 0 0 0 0 -2.0553 -0.6148 -0.1775 C 0 0 0 0 0 0 -3.1477 0.2752 -0.0914 C 0 0 0 0 0 0 -4.3578 -0.3099 0.3803 C 0 0 0 0 0 0 -5.4817 0.5340 0.4844 C 0 0 0 0 0 0 -5.3659 1.8931 0.1278 C 0 0 0 0 0 0 -4.1223 2.3703 -0.3237 C 0 0 0 0 0 0 -3.0322 1.5859 -0.4324 N 0 0 0 0 0 0 -4.4339 -1.6110 0.7171 N 0 0 0 0 0 0 -3.3259 -2.3378 0.5953 C 0 0 0 0 0 0 -2.1419 -1.9115 0.1685 N 0 0 0 0 0 0 2.4712 -3.2067 -0.9746 H 0 0 0 0 0 0 0.0792 -2.5819 -1.0580 H 0 0 0 0 0 0 1.1255 1.4958 -0.0713 H 0 0 0 0 0 0 4.1979 -1.4854 -0.4420 H 0 0 0 0 0 0 -1.0390 0.8650 -0.7581 H 0 0 0 0 0 0 -6.4187 0.1302 0.8372 H 0 0 0 0 0 0 -6.2123 2.5599 0.1988 H 0 0 0 0 0 0 -3.9999 3.4070 -0.6039 H 0 0 0 0 0 0 -3.3954 -3.3800 0.8706 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815227 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -37.8597 > 0.000110448 > 1 $$$$ ZINC03815274 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -5.2367 0.3251 0.1012 C 0 0 0 0 0 0 -4.5497 1.3793 -0.5304 C 0 0 0 0 0 0 -3.1415 1.4136 -0.5163 C 0 0 0 0 0 0 -2.4087 0.3912 0.1236 C 0 0 0 0 0 0 -3.1044 -0.6591 0.7622 C 0 0 0 0 0 0 -4.5123 -0.6939 0.7483 C 0 0 0 0 0 0 -1.0629 0.4651 0.1408 N 0 0 0 0 0 0 -0.0425 -0.4083 -0.0056 C 0 0 0 0 0 0 1.2983 0.0303 0.0160 C 0 0 0 0 0 0 1.6793 1.3793 0.2144 C 0 0 0 0 0 0 3.0419 1.7348 0.2209 C 0 0 0 0 0 0 4.0276 0.7501 0.0324 C 0 0 0 0 0 0 3.6456 -0.5894 -0.1598 C 0 0 0 0 0 0 2.2854 -0.9688 -0.1690 C 0 0 0 0 0 0 1.9477 -2.2557 -0.3511 N 0 0 0 0 0 0 0.6552 -2.5496 -0.3478 C 0 0 0 0 0 0 -0.3488 -1.7001 -0.1849 N 0 0 0 0 0 0 5.3239 1.0927 0.0386 N 0 0 0 0 0 0 -6.3169 0.2972 0.0894 H 0 0 0 0 0 0 -5.1031 2.1620 -1.0281 H 0 0 0 0 0 0 -2.6336 2.2289 -1.0099 H 0 0 0 0 0 0 -2.5615 -1.4463 1.2651 H 0 0 0 0 0 0 -5.0335 -1.5049 1.2350 H 0 0 0 0 0 0 -0.7350 1.4107 0.0692 H 0 0 0 0 0 0 0.9433 2.1515 0.3712 H 0 0 0 0 0 0 3.3202 2.7687 0.3742 H 0 0 0 0 0 0 4.3808 -1.3639 -0.3048 H 0 0 0 0 0 0 0.3929 -3.5872 -0.4931 H 0 0 0 0 0 0 5.6228 2.0440 0.1992 H 0 0 0 0 0 0 6.0601 0.4098 -0.0691 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815274 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -82.2462 > 9.63515e-05 > 1 $$$$ ZINC00151214 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -5.5886 -0.9710 -0.9740 C 0 0 0 0 0 0 -6.2800 0.1879 -0.5774 C 0 0 0 0 0 0 -5.5858 1.2320 0.0621 C 0 0 0 0 0 0 -4.2041 1.1404 0.3173 C 0 0 0 0 0 0 -3.5155 -0.0322 -0.0792 C 0 0 0 0 0 0 -4.2068 -1.0843 -0.7277 C 0 0 0 0 0 0 -2.1349 -0.0643 0.2066 C 0 0 0 0 0 0 -1.5241 0.9629 0.8120 N 0 0 0 0 0 0 -2.2691 2.0103 1.1367 C 0 0 0 0 0 0 -3.5698 2.1525 0.9250 N 0 0 0 0 0 0 -1.3821 -1.1414 -0.1084 N 0 0 0 0 0 0 -0.0926 -1.4991 0.0611 C 0 0 0 0 0 0 0.2056 -2.8306 0.4220 C 0 0 0 0 0 0 1.5430 -3.2419 0.5864 C 0 0 0 0 0 0 2.5930 -2.3257 0.3847 C 0 0 0 0 0 0 2.3039 -0.9984 0.0163 C 0 0 0 0 0 0 0.9670 -0.5882 -0.1486 C 0 0 0 0 0 0 3.8978 0.3943 -0.2970 I 0 0 0 0 0 0 -6.1202 -1.7722 -1.4710 H 0 0 0 0 0 0 -7.3403 0.2784 -0.7658 H 0 0 0 0 0 0 -6.1064 2.1265 0.3672 H 0 0 0 0 0 0 -3.6935 -1.9769 -1.0493 H 0 0 0 0 0 0 -1.7644 2.8306 1.6254 H 0 0 0 0 0 0 -1.9671 -1.9155 -0.3662 H 0 0 0 0 0 0 -0.5860 -3.5472 0.5859 H 0 0 0 0 0 0 1.7635 -4.2606 0.8695 H 0 0 0 0 0 0 3.6196 -2.6373 0.5111 H 0 0 0 0 0 0 0.7622 0.4331 -0.4343 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 28 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC00151214 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -83.2004 > 0.000139088 > 1 $$$$ ZINC03815386 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 -4.7819 1.7739 -0.9852 C 0 0 0 0 0 0 -5.6689 1.3234 0.0107 C 0 0 0 0 0 0 -5.2604 0.3219 0.9133 C 0 0 0 0 0 0 -3.9729 -0.2422 0.8394 C 0 0 0 0 0 0 -3.0949 0.2191 -0.1636 C 0 0 0 0 0 0 -3.4897 1.2218 -1.0753 C 0 0 0 0 0 0 -1.8206 -0.3722 -0.1983 C 0 0 0 0 0 0 -1.4657 -1.3288 0.6810 N 0 0 0 0 0 0 -2.3718 -1.6836 1.5805 C 0 0 0 0 0 0 -3.5979 -1.1945 1.7051 N 0 0 0 0 0 0 -0.9017 0.0220 -1.1527 O 0 0 0 0 0 0 0.4072 -0.3898 -1.0799 C 0 0 0 0 0 0 0.8484 -1.4738 -1.8672 C 0 0 0 0 0 0 2.1933 -1.8897 -1.8089 C 0 0 0 0 0 0 3.1016 -1.2176 -0.9672 C 0 0 0 0 0 0 2.6656 -0.1297 -0.1868 C 0 0 0 0 0 0 1.3222 0.2869 -0.2459 C 0 0 0 0 0 0 3.9701 0.8367 1.0137 Br 0 0 0 0 0 0 -5.0934 2.5434 -1.6797 H 0 0 0 0 0 0 -6.6613 1.7450 0.0829 H 0 0 0 0 0 0 -5.9332 -0.0296 1.6800 H 0 0 0 0 0 0 -2.8076 1.5669 -1.8394 H 0 0 0 0 0 0 -2.0819 -2.4504 2.2838 H 0 0 0 0 0 0 0.1506 -1.9906 -2.5102 H 0 0 0 0 0 0 2.5273 -2.7245 -2.4076 H 0 0 0 0 0 0 4.1335 -1.5330 -0.9173 H 0 0 0 0 0 0 0.9943 1.1210 0.3559 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 27 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815386 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -73.3146 > 0.000139516 > 1 $$$$ ZINC00118581 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -4.1892 -1.5833 -0.7100 C 0 0 0 0 0 0 -5.0765 -0.5383 -0.3950 C 0 0 0 0 0 0 -4.5733 0.6858 0.0841 C 0 0 0 0 0 0 -3.1908 0.8882 0.2581 C 0 0 0 0 0 0 -2.3037 -0.1708 -0.0551 C 0 0 0 0 0 0 -2.8028 -1.4031 -0.5425 C 0 0 0 0 0 0 -0.9326 0.0931 0.1432 C 0 0 0 0 0 0 -0.5090 1.2806 0.5956 N 0 0 0 0 0 0 -1.4300 2.1986 0.8543 C 0 0 0 0 0 0 -2.7412 2.0659 0.7129 N 0 0 0 0 0 0 0.0027 -0.8507 -0.1031 N 0 0 0 0 0 0 1.3439 -0.9322 0.0201 C 0 0 0 0 0 0 1.9133 -2.1278 0.5082 C 0 0 0 0 0 0 3.3112 -2.2534 0.6303 C 0 0 0 0 0 0 4.1507 -1.1858 0.2583 C 0 0 0 0 0 0 3.5915 0.0069 -0.2376 C 0 0 0 0 0 0 2.1939 0.1314 -0.3596 C 0 0 0 0 0 0 4.6211 1.3117 -0.7003 Cl 0 0 0 0 0 0 -4.5747 -2.5230 -1.0839 H 0 0 0 0 0 0 -6.1410 -0.6730 -0.5233 H 0 0 0 0 0 0 -5.2453 1.4948 0.3253 H 0 0 0 0 0 0 -2.1390 -2.2136 -0.7999 H 0 0 0 0 0 0 -1.0751 3.1510 1.2195 H 0 0 0 0 0 0 -0.4298 -1.7468 -0.2371 H 0 0 0 0 0 0 1.2858 -2.9563 0.8033 H 0 0 0 0 0 0 3.7400 -3.1686 1.0111 H 0 0 0 0 0 0 5.2230 -1.2785 0.3513 H 0 0 0 0 0 0 1.7798 1.0518 -0.7443 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 28 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC00118581 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -82.0823 > 9.09748e-05 > 1 $$$$ ZINC03815055 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -1.9085 3.2582 0.5444 C 0 0 0 0 0 0 -0.5646 2.8558 0.4144 C 0 0 0 0 0 0 -0.2480 1.5217 0.0799 C 0 0 0 0 0 0 -1.2955 0.5987 -0.1382 C 0 0 0 0 0 0 -2.6389 1.0001 -0.0078 C 0 0 0 0 0 0 -2.9465 2.3302 0.3342 C 0 0 0 0 0 0 -4.2144 -0.4105 -0.3337 I 0 0 0 0 0 0 1.0477 1.1724 -0.0566 N 0 0 0 0 0 0 1.8011 0.1049 0.2882 C 0 0 0 0 0 0 3.1865 0.0756 0.0249 C 0 0 0 0 0 0 3.8833 1.1202 -0.6292 C 0 0 0 0 0 0 5.2695 1.0128 -0.8526 C 0 0 0 0 0 0 5.9646 -0.1335 -0.4285 C 0 0 0 0 0 0 5.2684 -1.1709 0.2167 C 0 0 0 0 0 0 3.8784 -1.0852 0.4502 C 0 0 0 0 0 0 3.2362 -2.0916 1.0651 N 0 0 0 0 0 0 1.9315 -1.9538 1.2539 C 0 0 0 0 0 0 1.1867 -0.9159 0.8999 N 0 0 0 0 0 0 7.2845 -0.2316 -0.6425 N 0 0 0 0 0 0 -2.1433 4.2791 0.8074 H 0 0 0 0 0 0 0.2174 3.5815 0.5844 H 0 0 0 0 0 0 -1.0765 -0.4249 -0.4041 H 0 0 0 0 0 0 -3.9781 2.6351 0.4343 H 0 0 0 0 0 0 1.6294 1.9486 -0.3155 H 0 0 0 0 0 0 3.3719 2.0048 -0.9732 H 0 0 0 0 0 0 5.7906 1.8171 -1.3539 H 0 0 0 0 0 0 5.7767 -2.0608 0.5502 H 0 0 0 0 0 0 1.4233 -2.7690 1.7476 H 0 0 0 0 0 0 7.7998 0.4864 -1.1313 H 0 0 0 0 0 0 7.8110 -1.0526 -0.3801 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815055 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -80.34 > 8.58477e-05 > 1 $$$$ ZINC03815319 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.8610 -2.7746 -0.2647 C 0 0 0 0 0 0 -0.3713 -2.4389 -0.0861 C 0 0 0 0 0 0 -0.1026 -0.9408 -0.3177 C 0 0 1 0 0 0 -0.9782 -0.0842 0.6192 C 0 0 0 0 0 0 -2.4674 -0.4180 0.4417 C 0 0 1 0 0 0 -2.7407 -1.9144 0.6571 C 0 0 0 0 0 0 -3.6701 0.7660 1.8214 I 0 0 0 0 0 0 1.3128 -0.6970 -0.0652 N 0 0 1 0 0 0 1.9660 0.1573 -1.0523 C 0 0 2 0 0 0 3.5051 0.1862 -0.8953 C 0 0 2 0 0 0 4.1645 -1.2081 -0.8795 C 0 0 0 0 0 0 6.1178 -0.3538 0.3127 C 0 0 1 0 0 0 5.4586 1.0415 0.4307 C 0 0 0 0 0 0 3.9230 0.9820 0.3487 C 0 0 1 0 0 0 3.3453 2.3247 0.2797 N 0 0 2 0 0 0 1.8916 2.2471 0.2270 C 0 0 0 0 0 0 1.4538 1.5216 -0.9630 N 0 0 1 0 0 0 5.9082 -1.1461 1.5039 N 0 0 0 0 0 0 5.6269 -1.0917 -0.8442 N 0 0 1 0 0 0 -2.0304 -3.8323 -0.0607 H 0 0 0 0 0 0 -2.1488 -2.6105 -1.3040 H 0 0 0 0 0 0 -0.0536 -2.7269 0.9174 H 0 0 0 0 0 0 0.2241 -3.0357 -0.7787 H 0 0 0 0 0 0 -0.3440 -0.7046 -1.3559 H 0 0 0 0 0 0 -0.8263 0.9767 0.4211 H 0 0 0 0 0 0 -0.6943 -0.2514 1.6588 H 0 0 0 0 0 0 -2.8064 -0.1085 -0.5478 H 0 0 0 0 0 0 -2.5444 -2.1745 1.6981 H 0 0 0 0 0 0 -3.7947 -2.1300 0.4785 H 0 0 0 0 0 0 1.4811 -0.3591 0.8710 H 0 0 0 0 0 0 1.7328 -0.2375 -2.0429 H 0 0 0 0 0 0 3.8995 0.7020 -1.7730 H 0 0 0 0 0 0 3.8714 -1.7649 -1.7695 H 0 0 0 0 0 0 3.8150 -1.7834 -0.0206 H 0 0 0 0 0 0 7.1944 -0.2129 0.1979 H 0 0 0 0 0 0 5.8372 1.6635 -0.3817 H 0 0 0 0 0 0 5.7680 1.5358 1.3524 H 0 0 0 0 0 0 3.5471 0.4751 1.2386 H 0 0 0 0 0 0 3.7290 2.8455 -0.4951 H 0 0 0 0 0 0 1.4740 3.2550 0.2094 H 0 0 0 0 0 0 1.5096 1.7652 1.1288 H 0 0 0 0 0 0 1.7084 2.0334 -1.7962 H 0 0 0 0 0 0 6.6071 -1.8710 1.5792 H 0 0 0 0 0 0 6.0311 -0.5626 2.3208 H 0 0 0 0 0 0 6.0392 -2.0125 -0.8928 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 19 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 19 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815319 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_24 > 5_R_7_4_6_27 > 9_S_17_8_10_31 > 10_R_9_14_11_32 > 12_S_19_18_13_35 > 14_R_15_10_13_38 > 27.6663 > 0.000104187 > 1 $$$$ ZINC03815146 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -2.7612 2.8617 0.5722 C 0 0 0 0 0 0 -1.3841 2.5866 0.4583 C 0 0 0 0 0 0 -0.9421 1.3034 0.0704 C 0 0 0 0 0 0 -1.8983 0.3030 -0.2176 C 0 0 0 0 0 0 -3.2746 0.5773 -0.1033 C 0 0 0 0 0 0 -3.7069 1.8566 0.2924 C 0 0 0 0 0 0 -4.6321 -0.8608 -0.5130 Br 0 0 0 0 0 0 0.3830 1.0772 -0.0468 N 0 0 0 0 0 0 1.2199 0.0653 0.2716 C 0 0 0 0 0 0 2.6089 0.1705 0.0508 C 0 0 0 0 0 0 3.2272 1.3030 -0.5316 C 0 0 0 0 0 0 4.6230 1.3250 -0.7143 C 0 0 0 0 0 0 5.4036 0.2247 -0.3224 C 0 0 0 0 0 0 4.7862 -0.9016 0.2516 C 0 0 0 0 0 0 3.3887 -0.9450 0.4431 C 0 0 0 0 0 0 2.8240 -2.0323 0.9902 N 0 0 0 0 0 0 1.5072 -2.0191 1.1448 C 0 0 0 0 0 0 0.6829 -1.0339 0.8167 N 0 0 0 0 0 0 6.7543 0.2686 -0.5089 O 0 0 0 0 0 0 -3.0925 3.8439 0.8761 H 0 0 0 0 0 0 -0.6740 3.3696 0.6820 H 0 0 0 0 0 0 -1.5850 -0.6836 -0.5254 H 0 0 0 0 0 0 -4.7639 2.0619 0.3789 H 0 0 0 0 0 0 0.8999 1.9124 -0.2567 H 0 0 0 0 0 0 2.6507 2.1566 -0.8507 H 0 0 0 0 0 0 5.1010 2.1875 -1.1601 H 0 0 0 0 0 0 5.3568 -1.7622 0.5601 H 0 0 0 0 0 0 1.0605 -2.8987 1.5843 H 0 0 0 0 0 0 7.2188 -0.5056 -0.2315 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 19 29 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815146 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -82.991 > 9.66272e-05 > 1 $$$$ ZINC03815314 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.6942 2.4037 -0.1623 C 0 0 0 0 0 0 4.5119 1.2122 -0.6914 C 0 0 0 0 0 0 4.0117 -0.1158 -0.0989 C 0 0 0 0 0 0 2.5086 -0.2939 -0.3605 C 0 0 2 0 0 0 1.7006 0.8785 0.2190 C 0 0 1 0 0 0 2.1856 2.2064 -0.3935 C 0 0 0 0 0 0 0.3056 0.6208 -0.1082 N 0 0 2 0 0 0 -0.6184 0.9878 0.9623 C 0 0 2 0 0 0 -2.0278 0.3796 0.7607 C 0 0 2 0 0 0 -2.0530 -1.1630 0.6260 C 0 0 0 0 0 0 -4.0310 -1.1036 -0.6855 C 0 0 2 0 0 0 -4.1511 0.4315 -0.5848 C 0 0 0 0 0 0 -2.7489 1.0461 -0.4260 C 0 0 1 0 0 0 -2.8095 2.4890 -0.1972 N 0 0 2 0 0 0 -1.4548 3.0218 -0.1011 C 0 0 0 0 0 0 -0.7542 2.4397 1.0419 N 0 0 1 0 0 0 -5.3239 -1.7230 -0.8227 N 0 0 0 0 0 0 1.8873 -1.9950 0.4720 Br 0 0 0 0 0 0 -3.4347 -1.6415 0.5249 N 0 0 2 0 0 0 4.0245 3.3255 -0.6420 H 0 0 0 0 0 0 3.8811 2.5287 0.9051 H 0 0 0 0 0 0 4.4418 1.1763 -1.7795 H 0 0 0 0 0 0 5.5679 1.3508 -0.4565 H 0 0 0 0 0 0 4.5675 -0.9501 -0.5281 H 0 0 0 0 0 0 4.2030 -0.1349 0.9749 H 0 0 0 0 0 0 2.3401 -0.3777 -1.4364 H 0 0 0 0 0 0 1.8450 0.8988 1.3008 H 0 0 0 0 0 0 1.9714 2.2235 -1.4629 H 0 0 0 0 0 0 1.6434 3.0466 0.0397 H 0 0 0 0 0 0 0.2479 -0.3846 -0.2161 H 0 0 0 0 0 0 -0.2219 0.6170 1.9096 H 0 0 0 0 0 0 -2.5935 0.6134 1.6647 H 0 0 0 0 0 0 -1.4862 -1.4867 -0.2485 H 0 0 0 0 0 0 -1.5791 -1.6206 1.4952 H 0 0 0 0 0 0 -3.4282 -1.3782 -1.5547 H 0 0 0 0 0 0 -4.7921 0.7140 0.2511 H 0 0 0 0 0 0 -4.6220 0.8269 -1.4865 H 0 0 0 0 0 0 -2.1809 0.8585 -1.3392 H 0 0 0 0 0 0 -3.3825 2.7305 0.5966 H 0 0 0 0 0 0 -0.9038 2.8239 -1.0233 H 0 0 0 0 0 0 -1.4968 4.1058 0.0134 H 0 0 0 0 0 0 -1.2063 2.7090 1.9032 H 0 0 0 0 0 0 -5.2000 -2.7252 -0.8714 H 0 0 0 0 0 0 -5.9201 -1.5441 -0.0303 H 0 0 0 0 0 0 -3.9293 -1.2985 1.3362 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 19 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 19 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 19 45 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815314 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 4_R_18_5_3_26 > 5_R_7_4_6_27 > 8_S_16_7_9_31 > 9_R_8_13_10_32 > 11_R_19_17_12_35 > 13_R_14_9_12_38 > 20.3401 > 0.000136342 > 1 $$$$ ZINC03815398 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.8305 1.2809 1.4123 C 0 0 0 0 0 0 -2.3324 1.2435 1.0667 C 0 0 0 0 0 0 -1.9553 -0.0624 0.3345 C 0 0 1 0 0 0 -2.8271 -0.2430 -0.9227 C 0 0 0 0 0 0 -4.3224 -0.2196 -0.5673 C 0 0 1 0 0 0 -4.7009 1.0787 0.1611 C 0 0 0 0 0 0 -5.0488 -0.3339 -1.6784 F 0 0 0 0 0 0 -0.5573 -0.0207 -0.0790 N 0 0 1 0 0 0 0.3690 -0.3934 0.9849 C 0 0 2 0 0 0 1.8241 0.0396 0.6911 C 0 0 2 0 0 0 1.9980 1.5464 0.3833 C 0 0 0 0 0 0 3.9288 1.1393 -0.9364 C 0 0 2 0 0 0 3.8972 -0.3795 -0.6645 C 0 0 0 0 0 0 2.4441 -0.8228 -0.4205 C 0 0 1 0 0 0 2.3592 -2.2252 -0.0153 N 0 0 1 0 0 0 0.9595 -2.6069 0.1061 C 0 0 0 0 0 0 0.3356 -1.8406 1.1796 N 0 0 1 0 0 0 5.2741 1.6007 -1.1609 N 0 0 0 0 0 0 3.4199 1.8664 0.2124 N 0 0 2 0 0 0 -4.0780 2.2309 1.8870 H 0 0 0 0 0 0 -4.0542 0.5030 2.1435 H 0 0 0 0 0 0 -1.7539 1.3575 1.9831 H 0 0 0 0 0 0 -2.0846 2.1025 0.4407 H 0 0 0 0 0 0 -2.1226 -0.9182 0.9917 H 0 0 0 0 0 0 -2.6171 0.5505 -1.6419 H 0 0 0 0 0 0 -2.5883 -1.1851 -1.4174 H 0 0 0 0 0 0 -4.5704 -1.0828 0.0520 H 0 0 0 0 0 0 -4.5745 1.9265 -0.5138 H 0 0 0 0 0 0 -5.7559 1.0583 0.4367 H 0 0 0 0 0 0 -0.4140 -0.6464 -0.8556 H 0 0 0 0 0 0 0.0582 0.0871 1.9132 H 0 0 0 0 0 0 2.3878 -0.1536 1.6063 H 0 0 0 0 0 0 1.4372 1.8251 -0.5105 H 0 0 0 0 0 0 1.5926 2.1397 1.2033 H 0 0 0 0 0 0 3.3352 1.3783 -1.8221 H 0 0 0 0 0 0 4.5199 -0.6304 0.1957 H 0 0 0 0 0 0 4.3118 -0.9171 -1.5185 H 0 0 0 0 0 0 1.8819 -0.6769 -1.3444 H 0 0 0 0 0 0 2.8157 -2.8065 -0.7084 H 0 0 0 0 0 0 0.4295 -2.4650 -0.8377 H 0 0 0 0 0 0 0.8963 -3.6689 0.3491 H 0 0 0 0 0 0 0.8438 -2.0575 2.0274 H 0 0 0 0 0 0 5.2479 2.6003 -1.3108 H 0 0 0 0 0 0 5.8620 1.4494 -0.3563 H 0 0 0 0 0 0 3.8856 1.5508 1.0520 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 19 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 19 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815398 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_24 > 5_R_7_4_6_27 > 9_S_17_8_10_31 > 10_R_9_14_11_32 > 12_R_19_18_13_35 > 14_R_15_10_13_38 > 20.904 > 0.000102535 > 1 $$$$ ZINC00104782 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -5.6469 -1.3324 -0.6440 C 0 0 0 0 0 0 -4.2320 -1.3410 -0.7594 O 0 0 0 0 0 0 -3.5342 -0.2422 -0.3055 C 0 0 0 0 0 0 -4.1410 0.9168 0.2385 C 0 0 0 0 0 0 -3.3477 1.9962 0.6721 C 0 0 0 0 0 0 -1.9457 1.9329 0.5701 C 0 0 0 0 0 0 -1.3247 0.7843 0.0394 C 0 0 0 0 0 0 -2.1281 -0.2916 -0.4006 C 0 0 0 0 0 0 0.0200 0.7603 -0.0677 N 0 0 0 0 0 0 0.9895 -0.1546 0.1523 C 0 0 0 0 0 0 2.3494 0.1645 -0.0433 C 0 0 0 0 0 0 2.8006 1.4262 -0.5013 C 0 0 0 0 0 0 4.1788 1.6619 -0.6683 C 0 0 0 0 0 0 5.1053 0.6431 -0.3819 C 0 0 0 0 0 0 4.6496 -0.6103 0.0679 C 0 0 0 0 0 0 3.2761 -0.8683 0.2407 C 0 0 0 0 0 0 2.8729 -2.0731 0.6671 N 0 0 0 0 0 0 1.5677 -2.2575 0.8085 C 0 0 0 0 0 0 0.6129 -1.3680 0.5765 N 0 0 0 0 0 0 -5.9615 -1.2430 0.3966 H 0 0 0 0 0 0 -6.0893 -0.5240 -1.2276 H 0 0 0 0 0 0 -6.0444 -2.2717 -1.0285 H 0 0 0 0 0 0 -5.2125 1.0029 0.3328 H 0 0 0 0 0 0 -3.8172 2.8763 1.0859 H 0 0 0 0 0 0 -1.3560 2.7706 0.9123 H 0 0 0 0 0 0 -1.6663 -1.1747 -0.8173 H 0 0 0 0 0 0 0.4139 1.6773 -0.1727 H 0 0 0 0 0 0 2.1055 2.2169 -0.7369 H 0 0 0 0 0 0 4.5273 2.6244 -1.0201 H 0 0 0 0 0 0 6.1635 0.8204 -0.5100 H 0 0 0 0 0 0 5.3518 -1.3997 0.2869 H 0 0 0 0 0 0 1.2493 -3.2311 1.1508 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC00104782 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -78.5126 > 8.97245e-05 > 1 $$$$ ZINC03815197 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 2.6027 -2.1407 -1.0329 C 0 0 0 0 0 0 1.2496 -1.7570 -0.9538 C 0 0 0 0 0 0 0.8936 -0.4824 -0.4579 C 0 0 0 0 0 0 1.9139 0.4081 -0.0583 C 0 0 0 0 0 0 3.2672 0.0244 -0.1370 C 0 0 0 0 0 0 3.6129 -1.2497 -0.6233 C 0 0 0 0 0 0 4.7132 1.3077 0.4456 Br 0 0 0 0 0 0 -0.3944 -0.0824 -0.3913 N 0 0 0 0 0 0 -1.5585 -0.6557 -0.0093 C 0 0 0 0 0 0 -2.7816 0.0462 -0.0251 C 0 0 0 0 0 0 -2.9404 1.3826 -0.4420 C 0 0 0 0 0 0 -4.1229 2.0236 -0.4430 N 0 0 0 0 0 0 -5.2113 1.3493 -0.0286 C 0 0 0 0 0 0 -5.1563 0.0153 0.4011 C 0 0 0 0 0 0 -3.9233 -0.6571 0.4058 C 0 0 0 0 0 0 -3.8342 -1.9355 0.8103 N 0 0 0 0 0 0 -2.6356 -2.5023 0.7849 C 0 0 0 0 0 0 -1.5038 -1.9313 0.3967 N 0 0 0 0 0 0 -6.4040 1.9886 -0.0285 F 0 0 0 0 0 0 2.8632 -3.1196 -1.4078 H 0 0 0 0 0 0 0.4860 -2.4519 -1.2736 H 0 0 0 0 0 0 1.6764 1.3905 0.3213 H 0 0 0 0 0 0 4.6521 -1.5394 -0.6814 H 0 0 0 0 0 0 -0.4769 0.9146 -0.4964 H 0 0 0 0 0 0 -2.0968 1.9637 -0.7843 H 0 0 0 0 0 0 -6.0552 -0.4864 0.7242 H 0 0 0 0 0 0 -2.5759 -3.5300 1.1102 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815197 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -115.171 > 0.000227894 > 1 $$$$ ZINC03815196 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -4.7602 2.4515 -0.0084 C 0 0 0 0 0 0 -3.3733 2.0315 0.1123 N 0 0 0 0 0 0 -2.8939 0.7610 0.0082 C 0 0 0 0 0 0 -3.7633 -0.2099 -0.2358 N 0 0 0 0 0 0 -3.2612 -1.4580 -0.3338 C 0 0 0 0 0 0 -1.8889 -1.7355 -0.1874 C 0 0 0 0 0 0 -1.0788 -0.5989 0.0730 C 0 0 0 0 0 0 -1.5876 0.6524 0.1671 N 0 0 0 0 0 0 0.2951 -0.8673 0.2212 C 0 0 0 0 0 0 0.8100 -2.1065 0.1149 N 0 0 0 0 0 0 -0.0480 -3.0925 -0.1317 C 0 0 0 0 0 0 -1.3666 -2.9753 -0.2864 N 0 0 0 0 0 0 1.1095 0.1766 0.4609 N 0 0 0 0 0 0 2.4157 0.4486 0.2906 C 0 0 0 0 0 0 3.4196 -0.4632 0.6832 C 0 0 0 0 0 0 4.7800 -0.1437 0.5065 C 0 0 0 0 0 0 5.1467 1.0924 -0.0591 C 0 0 0 0 0 0 4.1499 2.0089 -0.4451 C 0 0 0 0 0 0 2.7895 1.6890 -0.2680 C 0 0 0 0 0 0 -5.1521 2.1871 -0.9913 H 0 0 0 0 0 0 -5.3729 1.9575 0.7468 H 0 0 0 0 0 0 -4.8498 3.5297 0.1227 H 0 0 0 0 0 0 -2.6727 2.7277 0.3075 H 0 0 0 0 0 0 -3.9652 -2.2514 -0.5342 H 0 0 0 0 0 0 0.3656 -4.0869 -0.2145 H 0 0 0 0 0 0 0.4960 0.9858 0.4514 H 0 0 0 0 0 0 3.1527 -1.4127 1.1238 H 0 0 0 0 0 0 5.5402 -0.8493 0.8073 H 0 0 0 0 0 0 6.1904 1.3372 -0.1946 H 0 0 0 0 0 0 4.4280 2.9588 -0.8774 H 0 0 0 0 0 0 2.0383 2.4038 -0.5706 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815196 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -126.708 > 6.51219e-05 > 1 $$$$ ZINC03815276 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -2.3358 2.9163 0.4899 C 0 0 0 0 0 0 -1.0111 2.4943 0.2623 C 0 0 0 0 0 0 -0.7201 1.1300 0.0463 C 0 0 0 0 0 0 -1.7808 0.1948 0.0428 C 0 0 0 0 0 0 -3.1052 0.6153 0.2705 C 0 0 0 0 0 0 -3.3835 1.9759 0.4963 C 0 0 0 0 0 0 -4.6111 -0.7306 0.2677 Br 0 0 0 0 0 0 0.5621 0.7747 -0.1799 N 0 0 0 0 0 0 1.3863 -0.2548 0.1054 C 0 0 0 0 0 0 2.7955 -0.1218 -0.0249 C 0 0 0 0 0 0 3.5079 1.0692 -0.3816 C 0 0 0 0 0 0 4.9056 1.0169 -0.5508 C 0 0 0 0 0 0 5.6099 -0.1783 -0.3338 C 0 0 0 0 0 0 4.9170 -1.3336 0.0604 C 0 0 0 0 0 0 3.5189 -1.3254 0.2176 C 0 0 0 0 0 0 2.9156 -2.4634 0.5935 N 0 0 0 0 0 0 1.5995 -2.4364 0.7238 C 0 0 0 0 0 0 0.8090 -1.4006 0.4978 N 0 0 0 0 0 0 2.9286 2.2791 -0.5472 N 0 0 0 0 0 0 -2.5483 3.9617 0.6584 H 0 0 0 0 0 0 -0.2203 3.2302 0.2586 H 0 0 0 0 0 0 -1.5947 -0.8529 -0.1383 H 0 0 0 0 0 0 -4.4014 2.2931 0.6697 H 0 0 0 0 0 0 1.1610 1.5288 -0.5150 H 0 0 0 0 0 0 5.4658 1.8982 -0.8334 H 0 0 0 0 0 0 6.6826 -0.2052 -0.4579 H 0 0 0 0 0 0 5.4503 -2.2547 0.2413 H 0 0 0 0 0 0 1.1215 -3.3540 1.0336 H 0 0 0 0 0 0 2.5360 2.6655 0.3040 H 0 0 0 0 0 0 3.5209 2.9748 -0.9832 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815276 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -39.0648 > 7.7345e-05 > 1 $$$$ ZINC03815251 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -5.0149 2.2810 0.1644 C 0 0 0 0 0 0 -3.6036 2.1220 0.1876 O 0 0 0 0 0 0 -3.0896 0.8524 0.0633 C 0 0 0 0 0 0 -3.8725 -0.3160 -0.0965 C 0 0 0 0 0 0 -3.2505 -1.5731 -0.2123 C 0 0 0 0 0 0 -1.8500 -1.6986 -0.1749 C 0 0 0 0 0 0 -1.0672 -0.5314 -0.0203 C 0 0 0 0 0 0 -1.6881 0.7333 0.1012 C 0 0 0 0 0 0 0.3290 -0.7183 0.0077 C 0 0 0 0 0 0 0.8674 -1.9404 -0.1029 N 0 0 0 0 0 0 0.0373 -2.9641 -0.2435 C 0 0 0 0 0 0 -1.2868 -2.9087 -0.2862 N 0 0 0 0 0 0 1.1702 0.3314 0.1331 N 0 0 0 0 0 0 2.5066 0.5073 0.1234 C 0 0 0 0 0 0 3.3792 -0.3763 0.7963 C 0 0 0 0 0 0 4.7692 -0.1498 0.7880 C 0 0 0 0 0 0 5.2981 0.9662 0.1122 C 0 0 0 0 0 0 4.4333 1.8557 -0.5535 C 0 0 0 0 0 0 3.0430 1.6286 -0.5449 C 0 0 0 0 0 0 -5.4390 1.9450 -0.7828 H 0 0 0 0 0 0 -5.2595 3.3371 0.2777 H 0 0 0 0 0 0 -5.4908 1.7433 0.9857 H 0 0 0 0 0 0 -4.9500 -0.2748 -0.1313 H 0 0 0 0 0 0 -3.8437 -2.4659 -0.3319 H 0 0 0 0 0 0 -1.1060 1.6314 0.2324 H 0 0 0 0 0 0 0.4856 -3.9426 -0.3327 H 0 0 0 0 0 0 0.6737 1.1979 0.0297 H 0 0 0 0 0 0 2.9872 -1.2348 1.3220 H 0 0 0 0 0 0 5.4273 -0.8351 1.3014 H 0 0 0 0 0 0 6.3647 1.1391 0.1050 H 0 0 0 0 0 0 4.8361 2.7128 -1.0727 H 0 0 0 0 0 0 2.3970 2.3210 -1.0643 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815251 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -98.4938 > 9.66237e-05 > 1 $$$$ ZINC03815264 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 -2.9978 -2.0530 1.0270 C 0 0 0 0 0 0 -1.5976 -1.9009 0.9983 C 0 0 0 0 0 0 -1.0188 -0.6836 0.5755 C 0 0 0 0 0 0 -1.8608 0.3837 0.1962 C 0 0 0 0 0 0 -3.2610 0.2318 0.2242 C 0 0 0 0 0 0 -3.8307 -0.9864 0.6383 C 0 0 0 0 0 0 -4.4535 1.7646 -0.3294 Br 0 0 0 0 0 0 0.3164 -0.5076 0.5514 N 0 0 0 0 0 0 1.3918 -1.2168 0.1602 C 0 0 0 0 0 0 2.5925 -0.5137 -0.0569 C 0 0 0 0 0 0 3.6887 -1.3096 -0.4746 C 0 0 0 0 0 0 4.8816 -0.5960 -0.6864 C 0 0 0 0 0 0 4.9704 0.7374 -0.5079 N 0 0 0 0 0 0 3.8752 1.3839 -0.1169 C 0 0 0 0 0 0 2.6914 0.8237 0.1154 N 0 0 0 0 0 0 3.9947 3.0863 0.1059 Cl 0 0 0 0 0 0 3.5757 -2.6415 -0.6517 N 0 0 0 0 0 0 2.3816 -3.1866 -0.4200 C 0 0 0 0 0 0 1.2844 -2.5454 -0.0254 N 0 0 0 0 0 0 -3.4306 -2.9887 1.3490 H 0 0 0 0 0 0 -0.9720 -2.7266 1.3057 H 0 0 0 0 0 0 -1.4463 1.3276 -0.1254 H 0 0 0 0 0 0 -4.9050 -1.0979 0.6584 H 0 0 0 0 0 0 0.6278 0.4595 0.5744 H 0 0 0 0 0 0 5.7781 -1.1061 -1.0061 H 0 0 0 0 0 0 2.2957 -4.2534 -0.5662 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 19 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815264 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -82.5972 > 0.000145994 > 1 $$$$ ZINC03815202 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -4.8655 -2.1531 0.7611 C 0 0 0 0 0 0 -4.1034 -0.9681 0.2041 C 0 0 0 0 0 0 -4.7977 0.1810 -0.2255 C 0 0 0 0 0 0 -4.0862 1.2781 -0.7469 C 0 0 0 0 0 0 -2.6820 1.2306 -0.8394 C 0 0 0 0 0 0 -1.9781 0.0864 -0.4065 C 0 0 0 0 0 0 -2.6968 -1.0135 0.1079 C 0 0 0 0 0 0 -0.6383 0.0047 -0.4971 N 0 0 0 0 0 0 0.4091 0.7995 -0.2124 C 0 0 0 0 0 0 1.6579 0.1812 -0.0133 C 0 0 0 0 0 0 2.7255 1.0657 0.2953 C 0 0 0 0 0 0 3.9710 0.4382 0.4932 C 0 0 0 0 0 0 4.1342 -0.8992 0.3982 N 0 0 0 0 0 0 3.0512 -1.5992 0.1126 C 0 0 0 0 0 0 1.8272 -1.1594 -0.1046 N 0 0 0 0 0 0 3.2150 -2.9343 0.0233 N 0 0 0 0 0 0 2.5418 2.3988 0.3887 N 0 0 0 0 0 0 1.3072 2.8569 0.1824 C 0 0 0 0 0 0 0.2327 2.1303 -0.1119 N 0 0 0 0 0 0 -5.0897 -2.8637 -0.0347 H 0 0 0 0 0 0 -4.2818 -2.6658 1.5262 H 0 0 0 0 0 0 -5.8055 -1.8357 1.2134 H 0 0 0 0 0 0 -5.8754 0.2261 -0.1596 H 0 0 0 0 0 0 -4.6158 2.1586 -1.0789 H 0 0 0 0 0 0 -2.1502 2.0776 -1.2471 H 0 0 0 0 0 0 -2.1715 -1.8983 0.4368 H 0 0 0 0 0 0 -0.2650 -0.9393 -0.4690 H 0 0 0 0 0 0 4.8482 1.0202 0.7318 H 0 0 0 0 0 0 4.1606 -3.2719 -0.0443 H 0 0 0 0 0 0 2.4812 -3.4555 -0.4255 H 0 0 0 0 0 0 1.1646 3.9247 0.2608 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 19 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815202 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -136.176 > 8.50844e-05 > 1 $$$$ ZINC03815203 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 2.9758 -2.0589 -1.0258 C 0 0 0 0 0 0 1.5754 -1.9078 -1.0013 C 0 0 0 0 0 0 0.9941 -0.6928 -0.5753 C 0 0 0 0 0 0 1.8341 0.3734 -0.1886 C 0 0 0 0 0 0 3.2345 0.2226 -0.2125 C 0 0 0 0 0 0 3.8066 -0.9934 -0.6298 C 0 0 0 0 0 0 4.4241 1.7541 0.3513 Br 0 0 0 0 0 0 -0.3415 -0.5171 -0.5557 N 0 0 0 0 0 0 -1.4193 -1.2286 -0.1699 C 0 0 0 0 0 0 -2.6335 -0.5380 0.0283 C 0 0 0 0 0 0 -3.7248 -1.3538 0.4415 C 0 0 0 0 0 0 -4.9616 -0.7133 0.6519 C 0 0 0 0 0 0 -5.0632 0.6781 0.4511 C 0 0 0 0 0 0 -3.9229 1.3941 0.0453 C 0 0 0 0 0 0 -2.7310 0.8026 -0.1616 N 0 0 0 0 0 0 -4.0479 3.0939 -0.1968 Cl 0 0 0 0 0 0 -3.5898 -2.6788 0.6281 N 0 0 0 0 0 0 -2.3867 -3.2060 0.4135 C 0 0 0 0 0 0 -1.2959 -2.5530 0.0267 N 0 0 0 0 0 0 3.4100 -2.9932 -1.3499 H 0 0 0 0 0 0 0.9508 -2.7325 -1.3135 H 0 0 0 0 0 0 1.4174 1.3153 0.1357 H 0 0 0 0 0 0 4.8809 -1.1041 -0.6466 H 0 0 0 0 0 0 -0.6487 0.4495 -0.5902 H 0 0 0 0 0 0 -5.8164 -1.2934 0.9653 H 0 0 0 0 0 0 -5.9977 1.1961 0.6049 H 0 0 0 0 0 0 -2.2863 -4.2703 0.5686 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 19 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815203 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -52.1692 > 9.88234e-05 > 1 $$$$ ZINC03815236 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 2.6515 -2.9005 0.9349 C 0 0 0 0 0 0 1.3275 -2.4375 0.8021 C 0 0 0 0 0 0 1.0695 -1.1554 0.2712 C 0 0 0 0 0 0 2.1546 -0.3484 -0.1398 C 0 0 0 0 0 0 3.4780 -0.8105 -0.0067 C 0 0 0 0 0 0 3.7274 -2.0865 0.5315 C 0 0 0 0 0 0 5.0208 0.3531 -0.5932 Br 0 0 0 0 0 0 -0.2097 -0.7483 0.1419 N 0 0 0 0 0 0 -0.8821 0.4043 0.3442 C 0 0 0 0 0 0 -2.2833 0.4398 0.2093 C 0 0 0 0 0 0 -3.0654 -0.6788 -0.1585 C 0 0 0 0 0 0 -4.4570 -0.5142 -0.2585 C 0 0 0 0 0 0 -5.0694 0.6608 -0.0162 N 0 0 0 0 0 0 -4.3108 1.7240 0.3316 C 0 0 0 0 0 0 -2.9076 1.6862 0.4628 C 0 0 0 0 0 0 -2.1865 2.7673 0.8103 N 0 0 0 0 0 0 -0.8687 2.6169 0.9042 C 0 0 0 0 0 0 -0.1846 1.4970 0.6914 N 0 0 0 0 0 0 -5.4180 -1.8697 -0.7087 Cl 0 0 0 0 0 0 2.8423 -3.8803 1.3477 H 0 0 0 0 0 0 0.5162 -3.0758 1.1215 H 0 0 0 0 0 0 1.9836 0.6319 -0.5592 H 0 0 0 0 0 0 4.7445 -2.4364 0.6316 H 0 0 0 0 0 0 -0.8609 -1.5089 0.0523 H 0 0 0 0 0 0 -2.6410 -1.6440 -0.3781 H 0 0 0 0 0 0 -4.8422 2.6463 0.5136 H 0 0 0 0 0 0 -0.2973 3.4900 1.1830 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815236 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -78.3656 > 0.00015411 > 1 $$$$ ZINC03815238 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.7440 0.1739 -1.4167 C 0 0 0 0 0 0 4.6719 0.1950 -0.3176 C 0 0 2 0 0 0 4.8623 -0.9677 0.6742 C 0 0 0 0 0 0 3.7868 -0.9501 1.7715 C 0 0 0 0 0 0 2.3726 -0.9690 1.1714 C 0 0 0 0 0 0 2.1714 0.1984 0.1840 C 0 0 1 0 0 0 3.2512 0.1636 -0.9138 C 0 0 0 0 0 0 0.8685 0.0983 -0.4629 N 0 0 1 0 0 0 -0.2585 0.5230 0.3519 C 0 0 2 0 0 0 -1.5768 0.0531 -0.3068 C 0 0 1 0 0 0 -1.7626 -1.4818 -0.2796 C 0 0 0 0 0 0 -4.1644 -1.2972 -0.2155 C 0 0 1 0 0 0 -4.0737 0.2439 -0.2295 C 0 0 0 0 0 0 -2.7628 0.6967 0.4317 C 0 0 2 0 0 0 -2.6151 2.1494 0.4048 N 0 0 1 0 0 0 -1.3862 2.5211 1.0868 C 0 0 0 0 0 0 -0.2468 1.9800 0.3574 N 0 0 1 0 0 0 -5.3429 -1.7216 -0.9305 N 0 0 0 0 0 0 -3.0268 -1.8684 -0.9154 N 0 0 2 0 0 0 5.6282 1.0189 -2.0962 H 0 0 0 0 0 0 6.7462 0.2313 -0.9908 H 0 0 0 0 0 0 5.6872 -0.7392 -2.0103 H 0 0 0 0 0 0 4.7843 1.1304 0.2331 H 0 0 0 0 0 0 4.8216 -1.9191 0.1415 H 0 0 0 0 0 0 5.8515 -0.9136 1.1309 H 0 0 0 0 0 0 3.9193 -1.8061 2.4339 H 0 0 0 0 0 0 3.9092 -0.0599 2.3898 H 0 0 0 0 0 0 1.6443 -0.9281 1.9807 H 0 0 0 0 0 0 2.2099 -1.9185 0.6589 H 0 0 0 0 0 0 2.2542 1.1483 0.7138 H 0 0 0 0 0 0 3.1330 -0.7359 -1.5210 H 0 0 0 0 0 0 3.1209 1.0111 -1.5883 H 0 0 0 0 0 0 0.8439 0.6162 -1.3312 H 0 0 0 0 0 0 -0.1933 0.1340 1.3690 H 0 0 0 0 0 0 -1.5895 0.3768 -1.3498 H 0 0 0 0 0 0 -0.9401 -1.9562 -0.8164 H 0 0 0 0 0 0 -1.7272 -1.8541 0.7449 H 0 0 0 0 0 0 -4.2059 -1.6631 0.8128 H 0 0 0 0 0 0 -4.9217 0.6785 0.3011 H 0 0 0 0 0 0 -4.1219 0.6127 -1.2559 H 0 0 0 0 0 0 -2.7666 0.3651 1.4711 H 0 0 0 0 0 0 -2.5627 2.4609 -0.5561 H 0 0 0 0 0 0 -1.3922 2.1740 2.1223 H 0 0 0 0 0 0 -1.3107 3.6095 1.1118 H 0 0 0 0 0 0 0.5954 2.2988 0.8170 H 0 0 0 0 0 0 -5.5869 -2.6739 -0.7034 H 0 0 0 0 0 0 -6.1329 -1.1552 -0.6540 H 0 0 0 0 0 0 -3.0890 -2.8743 -0.9751 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 19 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 19 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815238 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_23 > 6_S_8_7_5_30 > 9_S_17_8_10_34 > 10_S_9_14_11_35 > 12_S_19_18_13_38 > 14_S_15_10_13_41 > 15.3332 > 0.000102531 > 1 $$$$ ZINC03815259 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.7671 -0.9629 1.6909 C 0 0 0 0 0 0 2.3439 -0.9757 1.1083 C 0 0 0 0 0 0 2.1307 0.1858 0.1141 C 0 0 1 0 0 0 3.2021 0.1455 -0.9942 C 0 0 0 0 0 0 4.6225 0.1760 -0.4017 C 0 0 1 0 0 0 4.8302 -0.9873 0.5810 C 0 0 0 0 0 0 5.5666 0.0808 -1.4469 O 0 0 0 0 0 0 0.8150 0.0803 -0.5090 N 0 0 1 0 0 0 -0.2983 0.5237 0.3148 C 0 0 2 0 0 0 -1.6278 0.0437 -0.3136 C 0 0 1 0 0 0 -1.8156 -1.4901 -0.2546 C 0 0 0 0 0 0 -4.2160 -1.2998 -0.1539 C 0 0 1 0 0 0 -4.1230 0.2405 -0.1989 C 0 0 0 0 0 0 -2.8007 0.7035 0.4317 C 0 0 2 0 0 0 -2.6513 2.1551 0.3739 N 0 0 1 0 0 0 -1.4111 2.5387 1.0281 C 0 0 0 0 0 0 -0.2840 1.9805 0.2922 N 0 0 1 0 0 0 -5.4068 -1.7355 -0.8410 N 0 0 0 0 0 0 -3.0910 -1.8859 -0.8616 N 0 0 2 0 0 0 3.9032 -1.8191 2.3524 H 0 0 0 0 0 0 3.9010 -0.0727 2.3066 H 0 0 0 0 0 0 1.6256 -0.9271 1.9263 H 0 0 0 0 0 0 2.1692 -1.9278 0.6041 H 0 0 0 0 0 0 2.2199 1.1392 0.6363 H 0 0 0 0 0 0 3.0802 -0.7576 -1.5953 H 0 0 0 0 0 0 3.0730 0.9889 -1.6738 H 0 0 0 0 0 0 4.7765 1.1249 0.1149 H 0 0 0 0 0 0 4.7721 -1.9371 0.0464 H 0 0 0 0 0 0 5.8258 -0.9406 1.0236 H 0 0 0 0 0 0 6.4376 0.1534 -1.0864 H 0 0 0 0 0 0 0.7771 0.5719 -1.3928 H 0 0 0 0 0 0 -0.2173 0.1542 1.3380 H 0 0 0 0 0 0 -1.6569 0.3477 -1.3622 H 0 0 0 0 0 0 -1.0033 -1.9760 -0.7967 H 0 0 0 0 0 0 -1.7635 -1.8435 0.7758 H 0 0 0 0 0 0 -4.2410 -1.6461 0.8818 H 0 0 0 0 0 0 -4.9615 0.6869 0.3371 H 0 0 0 0 0 0 -4.1877 0.5896 -1.2312 H 0 0 0 0 0 0 -2.7879 0.3922 1.4772 H 0 0 0 0 0 0 -2.6149 2.4475 -0.5939 H 0 0 0 0 0 0 -1.4012 2.2131 2.0706 H 0 0 0 0 0 0 -1.3339 3.6272 1.0291 H 0 0 0 0 0 0 0.5657 2.3102 0.7288 H 0 0 0 0 0 0 -5.6480 -2.6834 -0.5935 H 0 0 0 0 0 0 -6.1918 -1.1632 -0.5621 H 0 0 0 0 0 0 -3.1559 -2.8926 -0.9036 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 19 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 19 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815259 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_24 > 5_R_7_4_6_27 > 9_S_17_8_10_32 > 10_S_9_14_11_33 > 12_S_19_18_13_36 > 14_S_15_10_13_39 > 19.3953 > 0.000136778 > 1 $$$$ ZINC03815280 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.6250 1.7900 0.1367 C 0 0 0 0 0 0 5.0891 0.4864 -0.0359 O 0 0 0 0 0 0 3.7198 0.3365 -0.0158 C 0 0 0 0 0 0 2.8026 1.3987 0.1639 C 0 0 0 0 0 0 1.4170 1.1474 0.1695 C 0 0 0 0 0 0 0.9341 -0.1705 -0.0067 C 0 0 0 0 0 0 1.8410 -1.2433 -0.1812 C 0 0 0 0 0 0 3.2213 -0.9672 -0.1846 C 0 0 0 0 0 0 1.4074 -2.5029 -0.3418 N 0 0 0 0 0 0 0.0967 -2.6996 -0.3272 C 0 0 0 0 0 0 -0.8399 -1.7747 -0.1722 N 0 0 0 0 0 0 -0.4361 -0.5073 -0.0146 C 0 0 0 0 0 0 -1.3872 0.4425 0.1234 N 0 0 0 0 0 0 -2.7349 0.4683 0.1182 C 0 0 0 0 0 0 -3.5002 -0.5155 0.7826 C 0 0 0 0 0 0 -4.9069 -0.4463 0.7806 C 0 0 0 0 0 0 -5.5602 0.6113 0.1198 C 0 0 0 0 0 0 -4.8032 1.5997 -0.5376 C 0 0 0 0 0 0 -3.3962 1.5300 -0.5354 C 0 0 0 0 0 0 5.2970 2.4638 -0.6560 H 0 0 0 0 0 0 5.3500 2.2087 1.1057 H 0 0 0 0 0 0 6.7130 1.7394 0.0967 H 0 0 0 0 0 0 3.1388 2.4161 0.3026 H 0 0 0 0 0 0 0.7410 1.9744 0.3189 H 0 0 0 0 0 0 3.9101 -1.7856 -0.3197 H 0 0 0 0 0 0 -0.2432 -3.7167 -0.4552 H 0 0 0 0 0 0 -0.9898 1.3590 0.0297 H 0 0 0 0 0 0 -3.0121 -1.3313 1.2960 H 0 0 0 0 0 0 -5.4820 -1.2074 1.2870 H 0 0 0 0 0 0 -6.6395 0.6631 0.1172 H 0 0 0 0 0 0 -5.3020 2.4117 -1.0459 H 0 0 0 0 0 0 -2.8342 2.2960 -1.0489 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815280 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -85.9961 > 6.14669e-05 > 1 $$$$ ZINC03815242 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 2.5922 -2.1303 -0.9409 C 0 0 0 0 0 0 1.2074 -1.8722 -0.9365 C 0 0 0 0 0 0 0.7176 -0.6004 -0.5649 C 0 0 0 0 0 0 1.6339 0.4136 -0.2123 C 0 0 0 0 0 0 3.0188 0.1558 -0.2160 C 0 0 0 0 0 0 3.4992 -1.1160 -0.5790 C 0 0 0 0 0 0 4.3180 1.6137 0.2987 Br 0 0 0 0 0 0 -0.6009 -0.3229 -0.5658 N 0 0 0 0 0 0 -1.7326 -0.9344 -0.1634 C 0 0 0 0 0 0 -2.8926 -0.1470 -0.0072 C 0 0 0 0 0 0 -4.0459 -0.8606 0.4267 C 0 0 0 0 0 0 -5.2326 -0.1212 0.5969 C 0 0 0 0 0 0 -5.2263 1.2641 0.3379 C 0 0 0 0 0 0 -4.0324 1.8743 -0.0837 C 0 0 0 0 0 0 -2.8868 1.1877 -0.2529 N 0 0 0 0 0 0 -4.0301 3.2024 -0.3286 F 0 0 0 0 0 0 -4.0129 -2.1831 0.6688 N 0 0 0 0 0 0 -2.8513 -2.8077 0.4895 C 0 0 0 0 0 0 -1.7113 -2.2550 0.0885 N 0 0 0 0 0 0 2.9560 -3.1072 -1.2232 H 0 0 0 0 0 0 0.5237 -2.6589 -1.2222 H 0 0 0 0 0 0 1.2880 1.3967 0.0702 H 0 0 0 0 0 0 4.5620 -1.3088 -0.5805 H 0 0 0 0 0 0 -0.8333 0.6620 -0.6429 H 0 0 0 0 0 0 -6.1316 -0.6214 0.9240 H 0 0 0 0 0 0 -6.1174 1.8606 0.4585 H 0 0 0 0 0 0 -2.8328 -3.8692 0.6890 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 19 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815242 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -55.3212 > 7.16712e-05 > 1 $$$$ ZINC03813425 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.9889 2.7328 1.3289 C 0 0 0 0 0 0 1.6848 2.0074 1.6967 C 0 0 0 0 0 0 0.8413 1.6767 0.4504 C 0 0 1 0 0 0 1.6777 0.8602 -0.5625 C 0 0 0 0 0 0 2.9849 1.5846 -0.9202 C 0 0 1 0 0 0 3.8160 1.9126 0.3283 C 0 0 0 0 0 0 4.0615 0.4326 -2.1344 Br 0 0 0 0 0 0 -0.3770 0.9721 0.8711 N 0 0 1 0 0 0 -1.3516 0.6691 -0.1756 C 0 0 1 0 0 0 -2.5558 -0.0680 0.4252 C 0 0 1 0 0 0 -3.6027 -0.2861 -0.6844 C 0 0 1 0 0 0 -4.8163 -1.0462 -0.1353 C 0 0 0 0 0 0 -4.3355 -2.3626 0.4889 C 0 0 0 0 0 0 -3.2530 -2.0977 1.5518 C 0 0 1 0 0 0 -2.6778 -3.3378 1.9914 N 0 0 0 0 0 0 -3.9849 1.0094 -1.2407 N 0 0 2 0 0 0 -2.8458 1.7646 -1.7733 C 0 0 0 0 0 0 -1.8184 1.9270 -0.7386 N 0 0 1 0 0 0 -2.1416 -1.3386 1.0101 N 0 0 2 0 0 0 2.7564 3.7089 0.9009 H 0 0 0 0 0 0 3.5754 2.9223 2.2284 H 0 0 0 0 0 0 1.9247 1.0925 2.2403 H 0 0 0 0 0 0 1.1055 2.6291 2.3809 H 0 0 0 0 0 0 0.5676 2.6219 -0.0218 H 0 0 0 0 0 0 1.9083 -0.1234 -0.1514 H 0 0 0 0 0 0 1.1170 0.6921 -1.4821 H 0 0 0 0 0 0 2.7567 2.5001 -1.4684 H 0 0 0 0 0 0 4.7163 2.4599 0.0460 H 0 0 0 0 0 0 4.1517 0.9881 0.8004 H 0 0 0 0 0 0 -0.1002 0.0790 1.2667 H 0 0 0 0 0 0 -0.9119 0.0448 -0.9553 H 0 0 0 0 0 0 -2.9969 0.5514 1.2089 H 0 0 0 0 0 0 -3.1486 -0.8890 -1.4733 H 0 0 0 0 0 0 -5.5329 -1.2474 -0.9321 H 0 0 0 0 0 0 -5.3320 -0.4497 0.6178 H 0 0 0 0 0 0 -3.9435 -3.0049 -0.3017 H 0 0 0 0 0 0 -5.1827 -2.8906 0.9285 H 0 0 0 0 0 0 -3.6901 -1.5773 2.4072 H 0 0 0 0 0 0 -3.4026 -3.9511 2.3388 H 0 0 0 0 0 0 -2.2729 -3.8089 1.1940 H 0 0 0 0 0 0 -4.4830 1.5551 -0.5456 H 0 0 0 0 0 0 -2.4242 1.2433 -2.6352 H 0 0 0 0 0 0 -3.1739 2.7394 -2.1379 H 0 0 0 0 0 0 -2.1564 2.5171 0.0130 H 0 0 0 0 0 0 -1.5132 -1.1219 1.7753 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03813425 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_24 > 5_R_7_4_6_27 > 9_R_18_8_10_31 > 10_R_19_9_11_32 > 11_R_16_10_12_33 > 14_S_19_15_13_38 > -45.303 > 0.000138013 > 1 $$$$ ZINC03815036 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -2.5055 2.8582 0.8203 C 0 0 0 0 0 0 -1.1411 2.5153 0.7425 C 0 0 0 0 0 0 -0.7484 1.2628 0.2234 C 0 0 0 0 0 0 -1.7399 0.3637 -0.2316 C 0 0 0 0 0 0 -3.1035 0.7057 -0.1533 C 0 0 0 0 0 0 -3.4871 1.9530 0.3732 C 0 0 0 0 0 0 -4.5116 -0.5881 -0.8027 Br 0 0 0 0 0 0 0.5673 0.9708 0.1439 N 0 0 0 0 0 0 1.3183 -0.1308 0.3718 C 0 0 0 0 0 0 2.7012 -0.1535 0.1295 C 0 0 0 0 0 0 3.4048 0.9445 -0.3982 C 0 0 0 0 0 0 4.7857 0.8195 -0.6004 C 0 0 0 0 0 0 5.3883 -0.4054 -0.2637 C 0 0 0 0 0 0 4.7075 -1.4497 0.2292 N 0 0 0 0 0 0 3.3826 -1.3328 0.4213 C 0 0 0 0 0 0 2.7342 -2.3951 0.9067 N 0 0 0 0 0 0 1.4302 -2.2743 1.0879 C 0 0 0 0 0 0 0.6895 -1.2057 0.8479 N 0 0 0 0 0 0 5.4994 1.8371 -1.0989 N 0 0 0 0 0 0 -2.7998 3.8153 1.2253 H 0 0 0 0 0 0 -0.4040 3.2218 1.0960 H 0 0 0 0 0 0 -1.4641 -0.5974 -0.6399 H 0 0 0 0 0 0 -4.5347 2.2106 0.4315 H 0 0 0 0 0 0 1.1287 1.7996 0.0676 H 0 0 0 0 0 0 2.9016 1.8646 -0.6505 H 0 0 0 0 0 0 6.4492 -0.5589 -0.3965 H 0 0 0 0 0 0 0.9151 -3.1404 1.4766 H 0 0 0 0 0 0 5.0698 2.6906 -1.4284 H 0 0 0 0 0 0 6.4855 1.7382 -1.3044 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815036 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -149.156 > 8.94553e-05 > 1 $$$$ ZINC03815410 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.1258 2.9678 0.8018 C 0 0 0 0 0 0 1.7418 2.5030 1.2843 C 0 0 0 0 0 0 0.9855 1.7347 0.1834 C 0 0 1 0 0 0 1.8333 0.5461 -0.3218 C 0 0 0 0 0 0 3.2115 1.0207 -0.8080 C 0 0 1 0 0 0 3.9639 1.7853 0.2912 C 0 0 0 0 0 0 4.2905 -0.5565 -1.3627 Br 0 0 0 0 0 0 -0.2718 1.2677 0.7540 N 0 0 2 0 0 0 -1.2754 0.8578 -0.2161 C 0 0 1 0 0 0 -2.3866 0.0654 0.5099 C 0 0 2 0 0 0 -1.9088 -1.3064 1.0081 C 0 0 0 0 0 0 -3.0698 -2.0580 1.6804 C 0 0 0 0 0 0 -4.3403 -2.1071 0.8067 C 0 0 2 0 0 0 -3.5645 -0.1720 -0.4555 C 0 0 2 0 0 0 -4.0358 1.1115 -0.9289 N 0 0 1 0 0 0 -2.9689 1.7830 -1.6589 C 0 0 0 0 0 0 -1.8631 2.0752 -0.7527 N 0 0 2 0 0 0 -4.2214 -3.0864 -0.2464 N 0 0 0 0 0 0 -4.6809 -0.8144 0.2242 N 0 0 2 0 0 0 3.0088 3.7057 0.0072 H 0 0 0 0 0 0 3.6519 3.4707 1.6140 H 0 0 0 0 0 0 1.1620 3.3682 1.6087 H 0 0 0 0 0 0 1.8661 1.8669 2.1627 H 0 0 0 0 0 0 0.7864 2.4216 -0.6402 H 0 0 0 0 0 0 1.9622 -0.1821 0.4807 H 0 0 0 0 0 0 1.3324 0.0215 -1.1346 H 0 0 0 0 0 0 3.0967 1.6520 -1.6900 H 0 0 0 0 0 0 4.9238 2.1392 -0.0871 H 0 0 0 0 0 0 4.1882 1.1112 1.1194 H 0 0 0 0 0 0 -0.6930 1.9677 1.3504 H 0 0 0 0 0 0 -0.8508 0.2510 -1.0168 H 0 0 0 0 0 0 -2.7368 0.6491 1.3640 H 0 0 0 0 0 0 -1.0846 -1.1893 1.7118 H 0 0 0 0 0 0 -1.5243 -1.8913 0.1728 H 0 0 0 0 0 0 -3.3104 -1.5542 2.6178 H 0 0 0 0 0 0 -2.7585 -3.0656 1.9611 H 0 0 0 0 0 0 -5.1805 -2.4203 1.4297 H 0 0 0 0 0 0 -3.2495 -0.7803 -1.3054 H 0 0 0 0 0 0 -4.8288 0.9601 -1.5390 H 0 0 0 0 0 0 -2.6322 1.1798 -2.5049 H 0 0 0 0 0 0 -3.3539 2.7212 -2.0618 H 0 0 0 0 0 0 -1.1657 2.5997 -1.2615 H 0 0 0 0 0 0 -5.0458 -3.0369 -0.8280 H 0 0 0 0 0 0 -3.4358 -2.8756 -0.8406 H 0 0 0 0 0 0 -4.9273 -0.1937 0.9865 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 18 1 0 0 0 13 19 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815410 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_24 > 5_R_7_4_6_27 > 9_R_17_8_10_31 > 10_S_14_9_11_32 > 13_R_19_18_12_37 > 14_R_19_15_10_38 > -13.8718 > 0.000131515 > 1 $$$$ ZINC03815046 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 3.5251 -1.6308 -0.9594 C 0 0 0 0 0 0 2.1393 -1.3830 -0.9121 C 0 0 0 0 0 0 1.6459 -0.1730 -0.3748 C 0 0 0 0 0 0 2.5607 0.7917 0.0999 C 0 0 0 0 0 0 3.9472 0.5445 0.0530 C 0 0 0 0 0 0 4.4303 -0.6670 -0.4759 C 0 0 0 0 0 0 5.0539 1.7299 0.6413 Cl 0 0 0 0 0 0 0.3242 0.0968 -0.3375 N 0 0 0 0 0 0 -0.7938 -0.5940 -0.0227 C 0 0 0 0 0 0 -2.0609 0.0256 -0.0388 C 0 0 0 0 0 0 -2.2687 1.3782 -0.4019 C 0 0 0 0 0 0 -3.5681 1.9209 -0.3902 C 0 0 0 0 0 0 -4.6628 1.1200 -0.0200 C 0 0 0 0 0 0 -4.4532 -0.2242 0.3355 C 0 0 0 0 0 0 -3.1593 -0.7897 0.3301 C 0 0 0 0 0 0 -2.9863 -2.0771 0.6706 N 0 0 0 0 0 0 -1.7487 -2.5508 0.6449 C 0 0 0 0 0 0 -0.6522 -1.8816 0.3176 N 0 0 0 0 0 0 -5.8982 1.6407 -0.0097 N 0 0 0 0 0 0 3.8909 -2.5618 -1.3667 H 0 0 0 0 0 0 1.4558 -2.1310 -1.2885 H 0 0 0 0 0 0 2.2127 1.7266 0.5130 H 0 0 0 0 0 0 5.4937 -0.8546 -0.5103 H 0 0 0 0 0 0 0.1304 1.0814 -0.3773 H 0 0 0 0 0 0 -1.4480 2.0111 -0.6992 H 0 0 0 0 0 0 -3.7141 2.9554 -0.6705 H 0 0 0 0 0 0 -5.2750 -0.8602 0.6210 H 0 0 0 0 0 0 -1.6199 -3.5876 0.9189 H 0 0 0 0 0 0 -6.0748 2.5999 -0.2726 H 0 0 0 0 0 0 -6.7099 1.0937 0.2391 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815046 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -79.12 > 0.000105937 > 1 $$$$ ZINC03815035 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.3442 -1.8680 -1.5208 C 0 0 0 0 0 0 -1.1191 -2.1676 -0.6408 C 0 0 0 0 0 0 -0.5873 -0.8877 0.0374 C 0 0 1 0 0 0 -1.7042 -0.2033 0.8486 C 0 0 0 0 0 0 -2.9182 0.1033 -0.0416 C 0 0 1 0 0 0 -3.4526 -1.1683 -0.7182 C 0 0 0 0 0 0 -4.3611 0.9055 1.0693 Br 0 0 0 0 0 0 0.5040 -1.2288 0.9411 N 0 0 1 0 0 0 1.7869 -1.3629 0.2762 C 0 0 1 0 0 0 2.6478 -0.0880 0.4094 C 0 0 2 0 0 0 2.0944 1.1366 -0.3392 C 0 0 0 0 0 0 3.0680 2.3174 -0.2029 C 0 0 2 0 0 0 4.9705 0.8511 0.0047 C 0 0 0 0 0 0 4.0612 -0.3828 -0.1317 C 0 0 1 0 0 0 4.6177 -1.5306 0.5691 N 0 0 1 0 0 0 3.7726 -2.7197 0.4673 C 0 0 0 0 0 0 2.4598 -2.4103 1.0169 N 0 0 2 0 0 0 2.5980 3.4542 -0.9481 N 0 0 0 0 0 0 4.3851 1.9812 -0.7188 N 0 0 1 0 0 0 -2.7273 -2.7941 -1.9508 H 0 0 0 0 0 0 -2.0466 -1.2385 -2.3602 H 0 0 0 0 0 0 -0.3444 -2.6348 -1.2488 H 0 0 0 0 0 0 -1.3936 -2.9000 0.1203 H 0 0 0 0 0 0 -0.2426 -0.1907 -0.7268 H 0 0 0 0 0 0 -2.0151 -0.8472 1.6733 H 0 0 0 0 0 0 -1.3382 0.7216 1.2964 H 0 0 0 0 0 0 -2.6481 0.8446 -0.7950 H 0 0 0 0 0 0 -3.8408 -1.8508 0.0395 H 0 0 0 0 0 0 -4.2918 -0.9220 -1.3700 H 0 0 0 0 0 0 0.6073 -0.5352 1.6706 H 0 0 0 0 0 0 1.6773 -1.6698 -0.7657 H 0 0 0 0 0 0 2.7358 0.1735 1.4661 H 0 0 0 0 0 0 1.9224 0.8878 -1.3868 H 0 0 0 0 0 0 1.1304 1.4234 0.0814 H 0 0 0 0 0 0 3.1395 2.6080 0.8481 H 0 0 0 0 0 0 5.1034 1.1050 1.0581 H 0 0 0 0 0 0 5.9640 0.6339 -0.3891 H 0 0 0 0 0 0 3.9792 -0.6308 -1.1913 H 0 0 0 0 0 0 5.5541 -1.7319 0.2302 H 0 0 0 0 0 0 4.2094 -3.5419 1.0366 H 0 0 0 0 0 0 3.6823 -3.0555 -0.5678 H 0 0 0 0 0 0 1.8722 -3.2327 1.0295 H 0 0 0 0 0 0 3.2269 4.2294 -0.7846 H 0 0 0 0 0 0 2.5952 3.2925 -1.9425 H 0 0 0 0 0 0 4.3044 1.6930 -1.6877 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 18 1 0 0 0 12 19 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815035 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_24 > 5_R_7_4_6_27 > 9_R_17_8_10_31 > 10_R_9_14_11_32 > 12_R_19_18_11_35 > 14_S_15_13_10_38 > -38.0974 > 0.000159332 > 1 $$$$ ZINC03815034 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 2.4419 2.8875 -0.8142 C 0 0 0 0 0 0 1.0900 2.5102 -0.6912 C 0 0 0 0 0 0 0.7472 1.2358 -0.1906 C 0 0 0 0 0 0 1.7762 0.3492 0.2004 C 0 0 0 0 0 0 3.1274 0.7255 0.0773 C 0 0 0 0 0 0 3.4611 1.9947 -0.4308 C 0 0 0 0 0 0 4.5900 -0.5505 0.6353 Br 0 0 0 0 0 0 -0.5567 0.9113 -0.0679 N 0 0 0 0 0 0 -1.3010 -0.1917 -0.3038 C 0 0 0 0 0 0 -2.6937 -0.1907 -0.0976 C 0 0 0 0 0 0 -3.4076 0.9262 0.3900 C 0 0 0 0 0 0 -4.8001 0.8411 0.5637 C 0 0 0 0 0 0 -5.4826 -0.3495 0.2533 C 0 0 0 0 0 0 -4.7643 -1.4583 -0.2243 C 0 0 0 0 0 0 -3.3705 -1.3957 -0.4028 C 0 0 0 0 0 0 -2.7110 -2.4696 -0.8565 N 0 0 0 0 0 0 -1.3985 -2.3566 -1.0051 C 0 0 0 0 0 0 -0.6649 -1.2809 -0.7545 N 0 0 0 0 0 0 -5.4743 1.8956 1.0254 N 0 0 0 0 0 0 2.6974 3.8616 -1.2046 H 0 0 0 0 0 0 0.3225 3.2072 -0.9955 H 0 0 0 0 0 0 1.5385 -0.6278 0.5946 H 0 0 0 0 0 0 4.4992 2.2785 -0.5236 H 0 0 0 0 0 0 -1.1449 1.7162 0.0547 H 0 0 0 0 0 0 -2.8961 1.8421 0.6376 H 0 0 0 0 0 0 -6.5525 -0.4242 0.3800 H 0 0 0 0 0 0 -5.2762 -2.3772 -0.4613 H 0 0 0 0 0 0 -0.8737 -3.2275 -1.3694 H 0 0 0 0 0 0 -6.4573 1.8301 1.2499 H 0 0 0 0 0 0 -5.0013 2.7177 1.3717 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815034 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -117.026 > 7.56279e-05 > 1 $$$$ ZINC03815282 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 2.4988 -2.9022 0.7734 C 0 0 0 0 0 0 1.1533 -2.5099 0.6300 C 0 0 0 0 0 0 0.8325 -1.2147 0.1697 C 0 0 0 0 0 0 1.8775 -0.3220 -0.1602 C 0 0 0 0 0 0 3.2224 -0.7134 -0.0164 C 0 0 0 0 0 0 3.5339 -2.0035 0.4513 C 0 0 0 0 0 0 4.7071 0.5722 -0.4866 Br 0 0 0 0 0 0 -0.4651 -0.8757 0.0278 N 0 0 0 0 0 0 -1.2104 0.2209 0.2795 C 0 0 0 0 0 0 -2.6073 0.1823 0.1079 C 0 0 0 0 0 0 -3.3111 -0.9556 -0.3471 C 0 0 0 0 0 0 -4.7063 -0.8674 -0.4760 C 0 0 0 0 0 0 -5.3953 0.2520 -0.1821 N 0 0 0 0 0 0 -4.7113 1.3348 0.2490 C 0 0 0 0 0 0 -3.3120 1.3718 0.4172 C 0 0 0 0 0 0 -2.6662 2.4703 0.8483 N 0 0 0 0 0 0 -1.3444 2.3923 0.9700 C 0 0 0 0 0 0 -0.5889 1.3296 0.7104 N 0 0 0 0 0 0 -5.3836 -1.9511 -0.9126 F 0 0 0 0 0 0 2.7375 -3.8927 1.1321 H 0 0 0 0 0 0 0.3739 -3.2129 0.8865 H 0 0 0 0 0 0 1.6587 0.6706 -0.5248 H 0 0 0 0 0 0 4.5673 -2.2990 0.5600 H 0 0 0 0 0 0 -1.0671 -1.6659 -0.1268 H 0 0 0 0 0 0 -2.8285 -1.8807 -0.6123 H 0 0 0 0 0 0 -5.3019 2.2112 0.4704 H 0 0 0 0 0 0 -0.8338 3.2789 1.3162 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815282 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -81.7977 > 0.000122033 > 1 $$$$ ZINC03815281 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.4770 -2.2196 -0.2815 C 0 0 0 0 0 0 -1.9579 -2.0613 -0.1061 C 0 0 0 0 0 0 -1.5192 -0.6003 -0.3124 C 0 0 1 0 0 0 -2.2873 0.3343 0.6442 C 0 0 0 0 0 0 -3.8063 0.1813 0.4631 C 0 0 1 0 0 0 -4.2477 -1.2783 0.6588 C 0 0 0 0 0 0 -4.6609 1.2260 1.6268 Cl 0 0 0 0 0 0 -0.0852 -0.5237 -0.0607 N 0 0 1 0 0 0 0.6619 0.2445 -1.0517 C 0 0 2 0 0 0 2.1942 0.0979 -0.8937 C 0 0 2 0 0 0 2.6896 -1.3627 -0.8689 C 0 0 0 0 0 0 4.7281 -0.7304 0.3188 C 0 0 1 0 0 0 4.2329 0.7319 0.4282 C 0 0 0 0 0 0 2.7005 0.8480 0.3458 C 0 0 1 0 0 0 2.2804 2.2477 0.2683 N 0 0 2 0 0 0 0.8273 2.3361 0.2159 C 0 0 0 0 0 0 0.3091 1.6590 -0.9704 N 0 0 1 0 0 0 4.4298 -1.4864 1.5147 N 0 0 0 0 0 0 4.1558 -1.4143 -0.8338 N 0 0 1 0 0 0 -3.7665 -3.2537 -0.0923 H 0 0 0 0 0 0 -3.7480 -2.0075 -1.3166 H 0 0 0 0 0 0 -1.6721 -2.4017 0.8906 H 0 0 0 0 0 0 -1.4377 -2.7102 -0.8122 H 0 0 0 0 0 0 -1.7344 -0.3185 -1.3450 H 0 0 0 0 0 0 -2.0092 1.3731 0.4661 H 0 0 0 0 0 0 -2.0229 0.1128 1.6789 H 0 0 0 0 0 0 -4.0891 0.5226 -0.5337 H 0 0 0 0 0 0 -4.0764 -1.5771 1.6940 H 0 0 0 0 0 0 -5.3202 -1.3712 0.4842 H 0 0 0 0 0 0 0.1188 -0.2004 0.8735 H 0 0 0 0 0 0 0.3851 -0.1267 -2.0402 H 0 0 0 0 0 0 2.6451 0.5597 -1.7742 H 0 0 0 0 0 0 2.3342 -1.8878 -1.7555 H 0 0 0 0 0 0 2.2766 -1.8887 -0.0066 H 0 0 0 0 0 0 5.8137 -0.7142 0.2035 H 0 0 0 0 0 0 4.6800 1.3016 -0.3877 H 0 0 0 0 0 0 4.5970 1.1930 1.3471 H 0 0 0 0 0 0 2.2692 0.3929 1.2384 H 0 0 0 0 0 0 2.7205 2.7161 -0.5099 H 0 0 0 0 0 0 0.5274 3.3850 0.1928 H 0 0 0 0 0 0 0.3932 1.9058 1.1202 H 0 0 0 0 0 0 0.6207 2.1336 -1.8062 H 0 0 0 0 0 0 5.0421 -2.2853 1.5953 H 0 0 0 0 0 0 4.6173 -0.9154 2.3281 H 0 0 0 0 0 0 4.4594 -2.3767 -0.8760 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 19 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 19 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815281 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_24 > 5_R_7_4_6_27 > 9_S_17_8_10_31 > 10_R_9_14_11_32 > 12_S_19_18_13_35 > 14_R_15_10_13_38 > 27.4306 > 0.000123032 > 1 $$$$ ZINC03813430 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.3936 -0.9705 -1.2800 C 0 0 0 0 0 0 -2.8893 -1.2438 -1.0563 C 0 0 0 0 0 0 -3.5565 -0.0756 -0.3150 C 0 0 2 0 0 0 -2.8444 0.2206 1.0134 C 0 0 0 0 0 0 -1.3470 0.4879 0.7922 C 0 0 0 0 0 0 -0.6708 -0.6856 0.0503 C 0 0 2 0 0 0 0.7180 -0.3595 -0.2532 N 0 0 1 0 0 0 1.6200 -0.5745 0.8736 C 0 0 2 0 0 0 2.9786 0.1429 0.6987 C 0 0 2 0 0 0 2.8739 1.6628 0.4256 C 0 0 0 0 0 0 4.9380 1.6788 -0.7473 C 0 0 2 0 0 0 5.1871 0.1763 -0.4983 C 0 0 0 0 0 0 3.8363 -0.5497 -0.3730 C 0 0 1 0 0 0 4.0005 -1.9521 0.0065 N 0 0 1 0 0 0 2.6992 -2.6047 0.0139 C 0 0 0 0 0 0 1.8576 -2.0053 1.0442 N 0 0 1 0 0 0 6.1783 2.4009 -0.8619 N 0 0 0 0 0 0 -5.4568 -0.5359 0.0513 Br 0 0 0 0 0 0 4.2129 2.2599 0.3680 N 0 0 2 0 0 0 -1.2815 -0.1225 -1.9577 H 0 0 0 0 0 0 -0.9419 -1.8294 -1.7780 H 0 0 0 0 0 0 -3.3870 -1.4135 -2.0117 H 0 0 0 0 0 0 -3.0083 -2.1612 -0.4782 H 0 0 0 0 0 0 -3.5597 0.8159 -0.9449 H 0 0 0 0 0 0 -3.3092 1.0762 1.5043 H 0 0 0 0 0 0 -2.9641 -0.6266 1.6902 H 0 0 0 0 0 0 -0.8742 0.6631 1.7580 H 0 0 0 0 0 0 -1.2245 1.4086 0.2197 H 0 0 0 0 0 0 -0.7158 -1.5877 0.6642 H 0 0 0 0 0 0 1.0392 -0.9296 -1.0192 H 0 0 0 0 0 0 1.1555 -0.1917 1.7827 H 0 0 0 0 0 0 3.5011 0.0379 1.6519 H 0 0 0 0 0 0 2.3353 1.8516 -0.5046 H 0 0 0 0 0 0 2.3013 2.1418 1.2203 H 0 0 0 0 0 0 4.3751 1.8215 -1.6730 H 0 0 0 0 0 0 5.7824 0.0285 0.4042 H 0 0 0 0 0 0 5.7613 -0.2457 -1.3245 H 0 0 0 0 0 0 3.3256 -0.4912 -1.3356 H 0 0 0 0 0 0 4.6146 -2.4137 -0.6542 H 0 0 0 0 0 0 2.8297 -3.6646 0.2387 H 0 0 0 0 0 0 2.2233 -2.5442 -0.9666 H 0 0 0 0 0 0 2.3313 -2.1454 1.9276 H 0 0 0 0 0 0 5.9673 3.3804 -0.9967 H 0 0 0 0 0 0 6.7268 2.3419 -0.0182 H 0 0 0 0 0 0 4.6701 2.0199 1.2368 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 19 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 19 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 19 45 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03813430 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_ANS_2_4_18_24 > 6_ANS_1_5_7_29 > 8_S_16_7_9_31 > 9_R_8_13_10_32 > 11_R_19_17_12_35 > 13_R_14_9_12_38 > 19.0478 > 9.17962e-05 > 1 $$$$ ZINC03813429 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.5775 -2.5991 -0.2055 C 0 0 0 0 0 0 -1.0775 -2.3079 -0.0357 C 0 0 0 0 0 0 -0.7529 -0.8303 -0.3249 C 0 0 1 0 0 0 -1.6062 0.0963 0.5680 C 0 0 0 0 0 0 -3.1041 -0.1990 0.3956 C 0 0 1 0 0 0 -3.4272 -1.6738 0.6794 C 0 0 0 0 0 0 -4.1475 0.9486 1.6428 Br 0 0 0 0 0 0 0.6691 -0.6359 -0.0690 N 0 0 1 0 0 0 1.3523 0.2101 -1.0425 C 0 0 2 0 0 0 2.8920 0.1699 -0.8943 C 0 0 2 0 0 0 3.4912 -1.2515 -0.9123 C 0 0 0 0 0 0 5.4852 -0.5075 0.2863 C 0 0 1 0 0 0 4.8873 0.9119 0.4379 C 0 0 0 0 0 0 3.3502 0.9201 0.3637 C 0 0 1 0 0 0 2.8307 2.2876 0.3262 N 0 0 2 0 0 0 1.3749 2.2752 0.2798 C 0 0 0 0 0 0 0.9001 1.5926 -0.9215 N 0 0 1 0 0 0 5.2473 -1.3155 1.4616 N 0 0 0 0 0 0 4.9574 -1.1984 -0.8832 N 0 0 1 0 0 0 -2.7834 -3.6411 0.0413 H 0 0 0 0 0 0 -2.8590 -2.4681 -1.2510 H 0 0 0 0 0 0 -0.7746 -2.5658 0.9804 H 0 0 0 0 0 0 -0.5018 -2.9530 -0.7008 H 0 0 0 0 0 0 -0.9745 -0.6287 -1.3745 H 0 0 0 0 0 0 -1.4203 1.1430 0.3282 H 0 0 0 0 0 0 -1.3315 -0.0362 1.6152 H 0 0 0 0 0 0 -3.4147 0.0649 -0.6164 H 0 0 0 0 0 0 -3.2352 -1.8958 1.7302 H 0 0 0 0 0 0 -4.4883 -1.8638 0.5128 H 0 0 0 0 0 0 0.8452 -0.3166 0.8723 H 0 0 0 0 0 0 1.0981 -0.1531 -2.0400 H 0 0 0 0 0 0 3.3037 0.6871 -1.7632 H 0 0 0 0 0 0 3.1701 -1.7758 -1.8123 H 0 0 0 0 0 0 3.1217 -1.8297 -0.0638 H 0 0 0 0 0 0 6.5664 -0.4106 0.1684 H 0 0 0 0 0 0 5.2883 1.5344 -0.3635 H 0 0 0 0 0 0 5.2224 1.3726 1.3680 H 0 0 0 0 0 0 2.9573 0.4111 1.2450 H 0 0 0 0 0 0 3.2339 2.8088 -0.4384 H 0 0 0 0 0 0 1.0020 3.3006 0.2838 H 0 0 0 0 0 0 0.9761 1.7933 1.1743 H 0 0 0 0 0 0 1.1712 2.1108 -1.7458 H 0 0 0 0 0 0 5.9146 -2.0714 1.5171 H 0 0 0 0 0 0 5.4001 -0.7556 2.2899 H 0 0 0 0 0 0 5.3300 -2.1345 -0.9545 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 19 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 19 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03813429 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_24 > 5_R_7_4_6_27 > 9_S_17_8_10_31 > 10_R_9_14_11_32 > 12_S_19_18_13_35 > 14_R_15_10_13_38 > 26.3355 > 0.000118496 > 1 $$$$ ZINC03815072 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 2.5488 -2.1111 -1.0223 C 0 0 0 0 0 0 1.1892 -1.7493 -0.9525 C 0 0 0 0 0 0 0.8100 -0.4780 -0.4663 C 0 0 0 0 0 0 1.8126 0.4315 -0.0657 C 0 0 0 0 0 0 3.1724 0.0700 -0.1353 C 0 0 0 0 0 0 3.5419 -1.2011 -0.6126 C 0 0 0 0 0 0 4.5942 1.3806 0.4469 Br 0 0 0 0 0 0 -0.4845 -0.1007 -0.4089 N 0 0 0 0 0 0 -1.6431 -0.6826 -0.0277 C 0 0 0 0 0 0 -2.8579 0.0341 -0.0448 C 0 0 0 0 0 0 -2.9704 1.3780 -0.4761 C 0 0 0 0 0 0 -4.2225 2.0221 -0.4605 C 0 0 0 0 0 0 -5.3646 1.3315 -0.0185 C 0 0 0 0 0 0 -5.2499 -0.0046 0.4047 C 0 0 0 0 0 0 -4.0049 -0.6706 0.3967 C 0 0 0 0 0 0 -3.9225 -1.9480 0.8027 N 0 0 0 0 0 0 -2.7270 -2.5194 0.7711 C 0 0 0 0 0 0 -1.5920 -1.9577 0.3791 N 0 0 0 0 0 0 -6.5548 1.9486 -0.0046 N 0 0 0 0 0 0 2.8269 -3.0878 -1.3900 H 0 0 0 0 0 0 0.4373 -2.4570 -1.2720 H 0 0 0 0 0 0 1.5551 1.4112 0.3073 H 0 0 0 0 0 0 4.5859 -1.4738 -0.6635 H 0 0 0 0 0 0 -0.6022 0.8928 -0.4970 H 0 0 0 0 0 0 -2.1122 1.9271 -0.8290 H 0 0 0 0 0 0 -4.2958 3.0487 -0.7932 H 0 0 0 0 0 0 -6.1099 -0.5572 0.7460 H 0 0 0 0 0 0 -2.6713 -3.5472 1.0981 H 0 0 0 0 0 0 -6.6636 2.9042 -0.3133 H 0 0 0 0 0 0 -7.3985 1.4824 0.2967 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815072 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -78.9306 > 0.000128204 > 1 $$$$ ZINC03815374 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 -2.8411 -2.8399 -0.5956 C 0 0 0 0 0 0 -1.4554 -2.5968 -0.5190 C 0 0 0 0 0 0 -0.9737 -1.3368 -0.1028 C 0 0 0 0 0 0 -1.8986 -0.3279 0.2509 C 0 0 0 0 0 0 -3.2835 -0.5704 0.1738 C 0 0 0 0 0 0 -3.7556 -1.8264 -0.2500 C 0 0 0 0 0 0 -4.5954 0.8797 0.6780 Br 0 0 0 0 0 0 0.3596 -1.1404 -0.0211 N 0 0 0 0 0 0 1.1965 -0.1229 -0.3269 C 0 0 0 0 0 0 2.5766 -0.1856 -0.0556 C 0 0 0 0 0 0 3.1900 -1.2849 0.5790 C 0 0 0 0 0 0 4.5717 -1.2416 0.7990 C 0 0 0 0 0 0 5.2716 -0.1043 0.3811 C 0 0 0 0 0 0 4.6769 0.9401 -0.2156 N 0 0 0 0 0 0 3.3511 0.9114 -0.4307 C 0 0 0 0 0 0 2.7913 1.9738 -1.0204 N 0 0 0 0 0 0 1.4850 1.9359 -1.2205 C 0 0 0 0 0 0 0.6609 0.9509 -0.9069 N 0 0 0 0 0 0 6.6076 -0.0566 0.5902 F 0 0 0 0 0 0 -3.2034 -3.8038 -0.9217 H 0 0 0 0 0 0 -0.7709 -3.3862 -0.7939 H 0 0 0 0 0 0 -1.5550 0.6418 0.5797 H 0 0 0 0 0 0 -4.8190 -2.0073 -0.3078 H 0 0 0 0 0 0 0.8527 -1.9994 0.1414 H 0 0 0 0 0 0 2.6241 -2.1455 0.9013 H 0 0 0 0 0 0 5.0993 -2.0533 1.2810 H 0 0 0 0 0 0 1.0442 2.8012 -1.6933 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815374 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -142.815 > 0.000148204 > 1 $$$$ ZINC03815124 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.2881 0.6563 -1.5448 C 0 0 0 0 0 0 -4.3446 0.3430 -0.3745 C 0 0 1 0 0 0 -4.6071 -1.0630 0.1978 C 0 0 0 0 0 0 -3.6580 -1.3810 1.3642 C 0 0 0 0 0 0 -2.1876 -1.2267 0.9481 C 0 0 0 0 0 0 -1.9189 0.1848 0.3883 C 0 0 2 0 0 0 -2.8667 0.4880 -0.7861 C 0 0 0 0 0 0 -0.5506 0.2860 -0.1005 N 0 0 1 0 0 0 0.4230 0.5620 0.9476 C 0 0 1 0 0 0 1.8369 0.0644 0.5922 C 0 0 1 0 0 0 1.9189 -1.4271 0.2375 C 0 0 0 0 0 0 3.3807 -1.8141 -0.0404 C 0 0 1 0 0 0 3.9323 0.4441 -0.7587 C 0 0 0 0 0 0 2.4865 0.9095 -0.5150 C 0 0 2 0 0 0 2.4357 2.3138 -0.1344 N 0 0 1 0 0 0 1.0620 2.7588 0.0850 C 0 0 0 0 0 0 0.4784 1.9990 1.1864 N 0 0 1 0 0 0 3.4416 -3.1559 -0.5482 N 0 0 0 0 0 0 3.9625 -0.9857 -1.0807 N 0 0 2 0 0 0 -6.3323 0.5884 -1.2382 H 0 0 0 0 0 0 -5.1231 1.6656 -1.9235 H 0 0 0 0 0 0 -5.1390 -0.0370 -2.3733 H 0 0 0 0 0 0 -4.5456 1.0709 0.4134 H 0 0 0 0 0 0 -4.4830 -1.8113 -0.5866 H 0 0 0 0 0 0 -5.6411 -1.1425 0.5363 H 0 0 0 0 0 0 -3.8382 -2.3949 1.7231 H 0 0 0 0 0 0 -3.8721 -0.7155 2.2016 H 0 0 0 0 0 0 -1.9483 -1.9815 0.1974 H 0 0 0 0 0 0 -1.5507 -1.4338 1.8083 H 0 0 0 0 0 0 -2.0895 0.9307 1.1667 H 0 0 0 0 0 0 -2.6841 1.5002 -1.1507 H 0 0 0 0 0 0 -2.6545 -0.1813 -1.6214 H 0 0 0 0 0 0 -0.2989 -0.5692 -0.5782 H 0 0 0 0 0 0 0.1167 0.0701 1.8720 H 0 0 0 0 0 0 2.4409 0.1956 1.4922 H 0 0 0 0 0 0 1.3052 -1.6375 -0.6391 H 0 0 0 0 0 0 1.5144 -2.0246 1.0552 H 0 0 0 0 0 0 3.9732 -1.7430 0.8748 H 0 0 0 0 0 0 4.5466 0.6401 0.1212 H 0 0 0 0 0 0 4.3716 1.0182 -1.5757 H 0 0 0 0 0 0 1.9179 0.7746 -1.4368 H 0 0 0 0 0 0 2.9601 2.4494 0.7233 H 0 0 0 0 0 0 0.4627 2.6401 -0.8203 H 0 0 0 0 0 0 1.0455 3.8202 0.3366 H 0 0 0 0 0 0 -0.4622 2.3338 1.3407 H 0 0 0 0 0 0 4.4070 -3.3641 -0.7669 H 0 0 0 0 0 0 3.1773 -3.8094 0.1762 H 0 0 0 0 0 0 3.4233 -1.1198 -1.9313 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 18 1 0 0 0 12 19 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815124 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_7_3_1_23 > 6_R_8_7_5_30 > 9_R_17_8_10_34 > 10_S_9_14_11_35 > 12_S_19_18_11_38 > 14_R_15_13_10_41 > -36.851 > 8.57307e-05 > 1 $$$$ ZINC03815338 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -5.0218 -2.4238 0.8105 C 0 0 0 0 0 0 -4.3663 -1.1888 0.2270 C 0 0 0 0 0 0 -5.1591 -0.1282 -0.2560 C 0 0 0 0 0 0 -4.5460 1.0149 -0.8030 C 0 0 0 0 0 0 -3.1422 1.1018 -0.8675 C 0 0 0 0 0 0 -2.3399 0.0474 -0.3805 C 0 0 0 0 0 0 -2.9601 -1.0995 0.1590 C 0 0 0 0 0 0 -0.9964 0.0920 -0.4420 N 0 0 0 0 0 0 -0.0345 1.0002 -0.1953 C 0 0 0 0 0 0 1.2690 0.5208 0.0401 C 0 0 0 0 0 0 2.2396 1.5208 0.3012 C 0 0 0 0 0 0 3.5366 1.0300 0.5334 C 0 0 0 0 0 0 3.8295 -0.2858 0.5114 N 0 0 0 0 0 0 2.8374 -1.1356 0.2585 C 0 0 0 0 0 0 1.5732 -0.7968 0.0239 N 0 0 0 0 0 0 3.2170 -2.8144 0.2356 Cl 0 0 0 0 0 0 1.9254 2.8317 0.3238 N 0 0 0 0 0 0 0.6531 3.1551 0.0916 C 0 0 0 0 0 0 -0.3417 2.3103 -0.1651 N 0 0 0 0 0 0 -5.1554 -3.1798 0.0365 H 0 0 0 0 0 0 -4.4096 -2.8498 1.6059 H 0 0 0 0 0 0 -5.9994 -2.1859 1.2309 H 0 0 0 0 0 0 -6.2374 -0.1867 -0.2124 H 0 0 0 0 0 0 -5.1513 1.8273 -1.1766 H 0 0 0 0 0 0 -2.6877 1.9825 -1.2967 H 0 0 0 0 0 0 -2.3595 -1.9180 0.5284 H 0 0 0 0 0 0 -0.5397 -0.8119 -0.3741 H 0 0 0 0 0 0 4.3512 1.7075 0.7419 H 0 0 0 0 0 0 0.4052 4.2062 0.1132 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 19 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815338 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -85.4846 > 7.23286e-05 > 1 $$$$ ZINC03815176 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.0720 2.3363 -0.1726 C 0 0 0 0 0 0 3.8122 1.6947 -0.5234 N 0 0 1 0 0 0 2.9643 1.4870 0.6365 C 0 0 1 0 0 0 1.4955 1.3175 0.2003 C 0 0 0 0 0 0 1.2316 -0.0445 -0.4634 C 0 0 1 0 0 0 1.7494 -1.1756 0.4322 C 0 0 2 0 0 0 3.2411 -0.9663 0.7221 C 0 0 0 0 0 0 1.5109 -2.4594 -0.2186 N 0 0 2 0 0 0 0.1035 -2.6796 -0.5414 C 0 0 0 0 0 0 -0.3587 -1.6176 -1.4281 N 0 0 2 0 0 0 -0.2326 -0.2669 -0.8915 C 0 0 1 0 0 0 -1.1631 -0.0578 0.2151 N 0 0 1 0 0 0 -2.5814 -0.1016 -0.1204 C 0 0 2 0 0 0 -3.0046 1.1708 -0.8844 C 0 0 0 0 0 0 -4.5227 1.2012 -1.1255 C 0 0 0 0 0 0 -5.3039 1.0652 0.1906 C 0 0 0 0 0 0 -4.8838 -0.2014 0.9519 C 0 0 0 0 0 0 -3.3673 -0.2228 1.1982 C 0 0 0 0 0 0 3.4658 0.3272 1.3760 N 0 0 1 0 0 0 5.6791 2.4764 -1.0677 H 0 0 0 0 0 0 4.9044 3.3159 0.2774 H 0 0 0 0 0 0 5.6480 1.7289 0.5261 H 0 0 0 0 0 0 3.3161 2.2609 -1.2001 H 0 0 0 0 0 0 3.0169 2.3773 1.2673 H 0 0 0 0 0 0 1.1869 2.1263 -0.4620 H 0 0 0 0 0 0 0.8684 1.4081 1.0878 H 0 0 0 0 0 0 1.8269 -0.0668 -1.3784 H 0 0 0 0 0 0 1.2091 -1.1484 1.3794 H 0 0 0 0 0 0 3.6162 -1.7694 1.3566 H 0 0 0 0 0 0 3.8078 -1.0173 -0.2096 H 0 0 0 0 0 0 1.8598 -3.2085 0.3712 H 0 0 0 0 0 0 -0.0190 -3.6385 -1.0474 H 0 0 0 0 0 0 -0.5075 -2.7155 0.3622 H 0 0 0 0 0 0 -1.2937 -1.7891 -1.7669 H 0 0 0 0 0 0 -0.4597 0.4403 -1.6892 H 0 0 0 0 0 0 -0.9303 -0.6858 0.9696 H 0 0 0 0 0 0 -2.7963 -0.9824 -0.7264 H 0 0 0 0 0 0 -2.7094 2.0565 -0.3196 H 0 0 0 0 0 0 -2.4964 1.2350 -1.8460 H 0 0 0 0 0 0 -4.8000 0.3911 -1.8011 H 0 0 0 0 0 0 -4.7992 2.1290 -1.6275 H 0 0 0 0 0 0 -6.3754 1.0421 -0.0116 H 0 0 0 0 0 0 -5.1267 1.9432 0.8137 H 0 0 0 0 0 0 -5.1752 -1.0855 0.3833 H 0 0 0 0 0 0 -5.4152 -0.2566 1.9026 H 0 0 0 0 0 0 -3.0985 -1.1440 1.7165 H 0 0 0 0 0 0 -3.1023 0.5983 1.8670 H 0 0 0 0 0 0 4.4610 0.4446 1.5238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 28 1 0 0 0 7 19 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815176 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_19_2_4_24 > 5_S_11_6_4_27 > 6_R_8_7_5_28 > 11_R_10_12_5_35 > 13_ANS_12_14_18_37 > -29.0811 > 0.000112903 > 1 $$$$ ZINC03815111 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -4.0887 1.8543 0.6206 C 0 0 0 0 0 0 -2.6824 1.7961 0.5568 C 0 0 0 0 0 0 -2.0394 0.6759 -0.0125 C 0 0 0 0 0 0 -2.8242 -0.3794 -0.5313 C 0 0 0 0 0 0 -4.2299 -0.3218 -0.4679 C 0 0 0 0 0 0 -4.8626 0.7948 0.1089 C 0 0 0 0 0 0 -4.9757 -1.3365 -0.9656 F 0 0 0 0 0 0 -0.6913 0.6603 -0.0760 N 0 0 0 0 0 0 0.2724 -0.2656 0.1240 C 0 0 0 0 0 0 1.6383 0.0675 0.0098 C 0 0 0 0 0 0 2.1049 1.3571 -0.3414 C 0 0 0 0 0 0 3.4879 1.6070 -0.4324 C 0 0 0 0 0 0 4.4084 0.5754 -0.1769 C 0 0 0 0 0 0 3.9410 -0.7053 0.1671 C 0 0 0 0 0 0 2.5591 -0.9790 0.2631 C 0 0 0 0 0 0 2.1383 -2.2117 0.5897 N 0 0 0 0 0 0 0.8293 -2.4074 0.6617 C 0 0 0 0 0 0 -0.1179 -1.5050 0.4477 N 0 0 0 0 0 0 5.7243 0.8177 -0.2640 N 0 0 0 0 0 0 -4.5745 2.7111 1.0636 H 0 0 0 0 0 0 -2.1061 2.6168 0.9589 H 0 0 0 0 0 0 -2.3560 -1.2431 -0.9796 H 0 0 0 0 0 0 -5.9410 0.8333 0.1552 H 0 0 0 0 0 0 -0.2958 1.5827 -0.1067 H 0 0 0 0 0 0 1.4198 2.1624 -0.5524 H 0 0 0 0 0 0 3.8323 2.5962 -0.7023 H 0 0 0 0 0 0 4.6251 -1.5139 0.3663 H 0 0 0 0 0 0 0.5005 -3.4024 0.9233 H 0 0 0 0 0 0 6.0825 1.7201 -0.5422 H 0 0 0 0 0 0 6.4136 0.0935 -0.1208 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815111 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -78.5384 > 9.77673e-05 > 1 $$$$ ZINC03815343 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -2.8007 2.7995 0.6749 C 0 0 0 0 0 0 -1.4150 2.5975 0.5201 C 0 0 0 0 0 0 -0.9202 1.3517 0.0783 C 0 0 0 0 0 0 -1.8327 0.3147 -0.2218 C 0 0 0 0 0 0 -3.2176 0.5159 -0.0667 C 0 0 0 0 0 0 -3.7025 1.7583 0.3824 C 0 0 0 0 0 0 -4.5123 -0.9738 -0.4949 Br 0 0 0 0 0 0 0.4111 1.1953 -0.0775 N 0 0 0 0 0 0 1.3029 0.2165 0.1911 C 0 0 0 0 0 0 2.6734 0.3890 -0.0773 C 0 0 0 0 0 0 3.2207 1.5549 -0.6656 C 0 0 0 0 0 0 4.6067 1.6374 -0.9015 C 0 0 0 0 0 0 5.4475 0.5649 -0.5528 C 0 0 0 0 0 0 4.9014 -0.5938 0.0315 C 0 0 0 0 0 0 3.5081 -0.6977 0.2712 C 0 0 0 0 0 0 3.0143 -1.8306 0.8082 N 0 0 0 0 0 0 1.7079 -1.8721 1.0089 C 0 0 0 0 0 0 0.8333 -0.9157 0.7300 N 0 0 0 0 0 0 5.6958 -1.6254 0.3700 N 0 0 0 0 0 0 -3.1724 3.7531 1.0201 H 0 0 0 0 0 0 -0.7390 3.4072 0.7546 H 0 0 0 0 0 0 -1.4788 -0.6444 -0.5697 H 0 0 0 0 0 0 -4.7659 1.9075 0.5001 H 0 0 0 0 0 0 0.8807 2.0619 -0.2703 H 0 0 0 0 0 0 2.5941 2.3864 -0.9498 H 0 0 0 0 0 0 5.0315 2.5255 -1.3502 H 0 0 0 0 0 0 6.5111 0.6386 -0.7267 H 0 0 0 0 0 0 1.3120 -2.7790 1.4417 H 0 0 0 0 0 0 5.1011 -2.3751 0.7213 H 0 0 0 0 0 0 6.3457 -1.9477 -0.3293 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815343 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -82.3043 > 5.29632e-05 > 1 $$$$ ZINC03815100 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -2.5308 -2.0771 0.9266 C 0 0 0 0 0 0 -1.1435 -1.8328 0.9311 C 0 0 0 0 0 0 -0.6403 -0.5601 0.5813 C 0 0 0 0 0 0 -1.5449 0.4683 0.2408 C 0 0 0 0 0 0 -2.9323 0.2243 0.2360 C 0 0 0 0 0 0 -3.4264 -1.0482 0.5775 C 0 0 0 0 0 0 -4.2150 1.7031 -0.2597 Br 0 0 0 0 0 0 0.6805 -0.2976 0.5911 N 0 0 0 0 0 0 1.8030 -0.9083 0.1685 C 0 0 0 0 0 0 2.9495 -0.1109 -0.0048 C 0 0 0 0 0 0 4.1016 -0.8035 -0.4627 C 0 0 0 0 0 0 5.2436 0.0033 -0.6334 C 0 0 0 0 0 0 5.2391 1.3305 -0.3828 N 0 0 0 0 0 0 4.0937 1.8422 0.0302 C 0 0 0 0 0 0 2.9500 1.2204 0.2423 N 0 0 0 0 0 0 4.0901 3.1683 0.2726 N 0 0 0 0 0 0 4.0827 -2.1293 -0.7106 N 0 0 0 0 0 0 2.9299 -2.7683 -0.5121 C 0 0 0 0 0 0 1.7896 -2.2295 -0.0876 N 0 0 0 0 0 0 -2.9055 -3.0545 1.1924 H 0 0 0 0 0 0 -0.4685 -2.6304 1.2068 H 0 0 0 0 0 0 -1.1881 1.4521 -0.0255 H 0 0 0 0 0 0 -4.4911 -1.2303 0.5725 H 0 0 0 0 0 0 0.9320 0.6853 0.6577 H 0 0 0 0 0 0 6.1732 -0.4245 -0.9772 H 0 0 0 0 0 0 4.9854 3.6241 0.3328 H 0 0 0 0 0 0 3.3196 3.5379 0.8031 H 0 0 0 0 0 0 2.9199 -3.8292 -0.7152 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 19 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815100 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -133.415 > 0.000101002 > 1 $$$$ ZINC03815101 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -2.4936 -2.0982 0.9659 C 0 0 0 0 0 0 -1.1120 -1.8240 0.9428 C 0 0 0 0 0 0 -0.6415 -0.5491 0.5564 C 0 0 0 0 0 0 -1.5741 0.4515 0.2084 C 0 0 0 0 0 0 -2.9558 0.1778 0.2311 C 0 0 0 0 0 0 -3.4168 -1.0970 0.6085 C 0 0 0 0 0 0 -4.2775 1.6178 -0.2763 Br 0 0 0 0 0 0 0.6740 -0.2551 0.5408 N 0 0 0 0 0 0 1.8082 -0.8552 0.1222 C 0 0 0 0 0 0 2.9638 -0.0622 -0.0009 C 0 0 0 0 0 0 4.1257 -0.7685 -0.4562 C 0 0 0 0 0 0 5.2954 -0.1087 -0.6106 N 0 0 0 0 0 0 5.2945 1.2022 -0.3220 C 0 0 0 0 0 0 4.1383 1.8745 0.1216 C 0 0 0 0 0 0 2.9636 1.2606 0.2878 N 0 0 0 0 0 0 4.1455 3.1725 0.4045 N 0 0 0 0 0 0 4.0827 -2.0759 -0.7374 N 0 0 0 0 0 0 2.9084 -2.6904 -0.5773 C 0 0 0 0 0 0 1.7572 -2.1574 -0.1622 N 0 0 0 0 0 0 -2.8424 -3.0773 1.2590 H 0 0 0 0 0 0 -0.4157 -2.6008 1.2251 H 0 0 0 0 0 0 -1.2437 1.4364 -0.0859 H 0 0 0 0 0 0 -4.4772 -1.3021 0.6243 H 0 0 0 0 0 0 0.8852 0.7301 0.6446 H 0 0 0 0 0 0 6.2358 1.7154 -0.4508 H 0 0 0 0 0 0 4.9779 3.7382 0.3354 H 0 0 0 0 0 0 3.3072 3.6230 0.7391 H 0 0 0 0 0 0 2.8873 -3.7451 -0.8109 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 19 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815101 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -62.3468 > 0.000248893 > 1 $$$$ ZINC00020362 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 6.4206 1.8043 -0.8348 C 0 0 0 0 0 0 4.9931 1.5763 -0.6797 N 0 0 0 0 0 0 4.3842 0.4551 -0.2988 C 0 0 0 0 0 0 5.0968 -0.7117 0.0286 C 0 0 0 0 0 0 4.3710 -1.8532 0.4212 C 0 0 0 0 0 0 2.9648 -1.7950 0.4737 C 0 0 0 0 0 0 2.3511 -0.5605 0.1175 C 0 0 0 0 0 0 3.0484 0.5425 -0.2577 N 0 0 0 0 0 0 0.9428 -0.5582 0.1866 C 0 0 0 0 0 0 0.2301 -1.6319 0.5697 N 0 0 0 0 0 0 0.9172 -2.7269 0.8777 C 0 0 0 0 0 0 2.2405 -2.8654 0.8489 N 0 0 0 0 0 0 0.2948 0.5803 -0.1294 N 0 0 0 0 0 0 -0.9270 1.1011 0.0935 C 0 0 0 0 0 0 -1.0325 2.4584 0.4650 C 0 0 0 0 0 0 -2.2960 3.0386 0.6927 C 0 0 0 0 0 0 -3.4637 2.2656 0.5444 C 0 0 0 0 0 0 -3.3668 0.9136 0.1658 C 0 0 0 0 0 0 -2.1037 0.3345 -0.0619 C 0 0 0 0 0 0 -5.0431 -0.1911 -0.0545 Br 0 0 0 0 0 0 6.9400 1.6532 0.1125 H 0 0 0 0 0 0 6.8412 1.1232 -1.5757 H 0 0 0 0 0 0 6.6077 2.8260 -1.1665 H 0 0 0 0 0 0 4.3707 2.3394 -0.8997 H 0 0 0 0 0 0 6.1737 -0.7426 -0.0163 H 0 0 0 0 0 0 4.8778 -2.7692 0.6823 H 0 0 0 0 0 0 0.3437 -3.5901 1.1826 H 0 0 0 0 0 0 1.0270 1.2543 -0.3267 H 0 0 0 0 0 0 -0.1461 3.0648 0.5851 H 0 0 0 0 0 0 -2.3690 4.0767 0.9816 H 0 0 0 0 0 0 -4.4351 2.7052 0.7178 H 0 0 0 0 0 0 -2.0489 -0.7027 -0.3572 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC00020362 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -85.4438 > 8.87759e-05 > 1 $$$$ ZINC03815232 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -6.4751 -2.7395 0.3058 C 0 0 0 0 0 0 -6.3289 -1.3823 -0.0971 O 0 0 0 0 0 0 -5.0667 -0.8289 -0.0659 C 0 0 0 0 0 0 -4.9059 0.5082 -0.4580 C 0 0 0 0 0 0 -3.6258 1.0883 -0.4331 C 0 0 0 0 0 0 -2.5439 0.2908 -0.0110 C 0 0 0 0 0 0 -2.8046 -1.0410 0.3680 C 0 0 0 0 0 0 -4.0314 -1.5953 0.3414 N 0 0 0 0 0 0 -1.2730 0.9005 0.0033 C 0 0 0 0 0 0 -1.1185 2.1790 -0.3671 N 0 0 0 0 0 0 -2.2015 2.8414 -0.7495 C 0 0 0 0 0 0 -3.4381 2.3670 -0.8016 N 0 0 0 0 0 0 -0.1587 0.2319 0.3794 N 0 0 0 0 0 0 1.1553 0.5306 0.4661 C 0 0 0 0 0 0 1.6026 1.7622 0.9954 C 0 0 0 0 0 0 2.9801 2.0393 1.0948 C 0 0 0 0 0 0 3.9234 1.0836 0.6721 C 0 0 0 0 0 0 3.4863 -0.1487 0.1523 C 0 0 0 0 0 0 2.1086 -0.4256 0.0533 C 0 0 0 0 0 0 4.8360 -1.5249 -0.4490 Br 0 0 0 0 0 0 -7.5223 -3.0300 0.2276 H 0 0 0 0 0 0 -5.8961 -3.4084 -0.3326 H 0 0 0 0 0 0 -6.1673 -2.8818 1.3428 H 0 0 0 0 0 0 -5.7596 1.0868 -0.7762 H 0 0 0 0 0 0 -2.0094 -1.6910 0.7018 H 0 0 0 0 0 0 -2.0625 3.8702 -1.0461 H 0 0 0 0 0 0 -0.3211 -0.7576 0.4566 H 0 0 0 0 0 0 0.8907 2.5056 1.3257 H 0 0 0 0 0 0 3.3105 2.9864 1.4952 H 0 0 0 0 0 0 4.9810 1.2915 0.7455 H 0 0 0 0 0 0 1.8003 -1.3777 -0.3519 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 31 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815232 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -113.076 > 0.000151318 > 1 $$$$ ZINC03815097 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 6.0126 -0.2933 -1.4174 C 0 0 0 0 0 0 4.9538 -0.1495 -0.3146 C 0 0 2 0 0 0 5.0259 -1.3165 0.6880 C 0 0 0 0 0 0 3.9631 -1.1765 1.7889 C 0 0 0 0 0 0 2.5522 -1.0527 1.1937 C 0 0 0 0 0 0 2.4701 0.1206 0.1964 C 0 0 1 0 0 0 3.5348 -0.0374 -0.9052 C 0 0 0 0 0 0 1.1602 0.1506 -0.4426 N 0 0 1 0 0 0 0.0979 0.7189 0.3706 C 0 0 2 0 0 0 -1.2715 0.3466 -0.2443 C 0 0 1 0 0 0 -1.6057 -1.1582 -0.1209 C 0 0 0 0 0 0 -3.9761 -0.7452 -0.0401 C 0 0 1 0 0 0 -3.7418 0.7784 -0.1408 C 0 0 0 0 0 0 -2.3780 1.1430 0.4672 C 0 0 2 0 0 0 -2.0886 2.5692 0.3435 N 0 0 2 0 0 0 -0.8205 2.8651 0.9942 C 0 0 0 0 0 0 0.2548 2.1648 0.3025 N 0 0 1 0 0 0 -5.2183 -1.0808 -0.7104 N 0 0 1 0 0 0 -5.6029 -2.4659 -0.4648 C 0 0 0 0 0 0 -2.9085 -1.4585 -0.7221 N 0 0 1 0 0 0 5.9827 0.5527 -2.1048 H 0 0 0 0 0 0 7.0173 -0.3373 -0.9957 H 0 0 0 0 0 0 5.8575 -1.2010 -2.0017 H 0 0 0 0 0 0 5.1661 0.7740 0.2265 H 0 0 0 0 0 0 4.8832 -2.2633 0.1646 H 0 0 0 0 0 0 6.0174 -1.3623 1.1405 H 0 0 0 0 0 0 4.0079 -2.0359 2.4586 H 0 0 0 0 0 0 4.1806 -0.2986 2.3984 H 0 0 0 0 0 0 1.8345 -0.9295 2.0041 H 0 0 0 0 0 0 2.2890 -1.9845 0.6901 H 0 0 0 0 0 0 2.6538 1.0615 0.7168 H 0 0 0 0 0 0 3.3200 -0.9252 -1.5030 H 0 0 0 0 0 0 3.4904 0.8128 -1.5875 H 0 0 0 0 0 0 1.1845 0.6645 -1.3135 H 0 0 0 0 0 0 0.1466 0.3742 1.4044 H 0 0 0 0 0 0 -1.2677 0.6185 -1.3021 H 0 0 0 0 0 0 -1.5963 -1.4704 0.9240 H 0 0 0 0 0 0 -0.8408 -1.7460 -0.6298 H 0 0 0 0 0 0 -4.0203 -1.0455 1.0095 H 0 0 0 0 0 0 -4.5360 1.3132 0.3809 H 0 0 0 0 0 0 -3.7806 1.1002 -1.1835 H 0 0 0 0 0 0 -2.3896 0.8759 1.5251 H 0 0 0 0 0 0 -2.8340 3.1238 0.7429 H 0 0 0 0 0 0 -0.8464 2.5939 2.0519 H 0 0 0 0 0 0 -0.6353 3.9391 0.9380 H 0 0 0 0 0 0 1.1339 2.4293 0.7236 H 0 0 0 0 0 0 -5.9552 -0.4729 -0.3782 H 0 0 0 0 0 0 -6.5494 -2.6851 -0.9596 H 0 0 0 0 0 0 -4.8582 -3.1617 -0.8546 H 0 0 0 0 0 0 -5.7245 -2.6585 0.6018 H 0 0 0 0 0 0 -2.9067 -1.1687 -1.6906 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 20 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 20 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815097 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_24 > 6_S_8_7_5_31 > 9_S_17_8_10_35 > 10_S_9_14_11_36 > 12_S_20_18_13_39 > 14_S_15_10_13_42 > 18.7084 > 0.000104316 > 1 $$$$ ZINC03815163 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.9611 -2.0126 -1.1019 C 0 0 0 0 0 0 1.5805 -1.7521 -1.0001 C 0 0 0 0 0 0 1.1196 -0.5163 -0.4927 C 0 0 0 0 0 0 2.0620 0.4607 -0.1043 C 0 0 0 0 0 0 3.4428 0.2002 -0.2056 C 0 0 0 0 0 0 3.8937 -1.0361 -0.7034 C 0 0 0 0 0 0 4.7773 1.6058 0.3609 Br 0 0 0 0 0 0 -0.1978 -0.2337 -0.4043 N 0 0 0 0 0 0 -1.3007 -0.9083 -0.0064 C 0 0 0 0 0 0 -2.5780 -0.3131 0.0098 C 0 0 0 0 0 0 -2.8582 1.0094 -0.3887 C 0 0 0 0 0 0 -4.0922 1.5484 -0.3586 N 0 0 0 0 0 0 -5.1099 0.7785 0.0711 C 0 0 0 0 0 0 -4.9360 -0.5505 0.4847 C 0 0 0 0 0 0 -3.6466 -1.1151 0.4559 C 0 0 0 0 0 0 -3.4425 -2.3854 0.8439 N 0 0 0 0 0 0 -2.2006 -2.8462 0.7878 C 0 0 0 0 0 0 -1.1286 -2.1788 0.3840 N 0 0 0 0 0 0 -6.3293 1.3430 0.0898 N 0 0 0 0 0 0 -6.6175 2.6706 -0.2704 N 0 0 0 0 0 0 3.3021 -2.9629 -1.4855 H 0 0 0 0 0 0 0.8769 -2.5111 -1.3117 H 0 0 0 0 0 0 1.7430 1.4164 0.2836 H 0 0 0 0 0 0 4.9535 -1.2312 -0.7788 H 0 0 0 0 0 0 -0.3736 0.7520 -0.5007 H 0 0 0 0 0 0 -2.0744 1.6634 -0.7414 H 0 0 0 0 0 0 -5.7672 -1.1492 0.8246 H 0 0 0 0 0 0 -2.0472 -3.8683 1.1002 H 0 0 0 0 0 0 -7.0931 0.7833 0.4430 H 0 0 0 0 0 0 -5.7616 3.2097 -0.1327 H 0 0 0 0 0 0 -6.8222 2.7015 -1.2675 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815163 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -113.729 > 0.000101649 > 1 $$$$ ZINC03815162 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 7.2908 -0.8737 0.9024 C 0 0 0 0 0 0 6.4202 0.1583 0.3605 N 0 0 0 0 0 0 5.0827 0.0949 0.2125 C 0 0 0 0 0 0 4.3532 -1.0510 0.5898 C 0 0 0 0 0 0 2.9557 -1.0911 0.4237 C 0 0 0 0 0 0 2.2755 0.0208 -0.1265 C 0 0 0 0 0 0 2.9967 1.1796 -0.5033 C 0 0 0 0 0 0 4.3967 1.1970 -0.3288 C 0 0 0 0 0 0 2.3717 2.2500 -1.0199 N 0 0 0 0 0 0 1.0553 2.1768 -1.1584 C 0 0 0 0 0 0 0.2834 1.1465 -0.8421 N 0 0 0 0 0 0 0.8803 0.0635 -0.3280 C 0 0 0 0 0 0 0.0975 -0.9947 -0.0222 N 0 0 0 0 0 0 -1.2166 -1.2818 -0.1290 C 0 0 0 0 0 0 -1.6019 -2.5743 -0.5451 C 0 0 0 0 0 0 -2.9657 -2.9127 -0.6487 C 0 0 0 0 0 0 -3.9544 -1.9620 -0.3302 C 0 0 0 0 0 0 -3.5785 -0.6739 0.0938 C 0 0 0 0 0 0 -2.2155 -0.3365 0.1977 C 0 0 0 0 0 0 -4.9977 0.6856 0.5591 Br 0 0 0 0 0 0 8.3277 -0.5359 0.8985 H 0 0 0 0 0 0 7.0159 -1.1110 1.9310 H 0 0 0 0 0 0 7.2293 -1.7847 0.3054 H 0 0 0 0 0 0 6.8816 1.0107 0.0738 H 0 0 0 0 0 0 4.8559 -1.9092 1.0130 H 0 0 0 0 0 0 2.4246 -1.9774 0.7314 H 0 0 0 0 0 0 4.9222 2.0897 -0.6251 H 0 0 0 0 0 0 0.5615 3.0432 -1.5731 H 0 0 0 0 0 0 0.6587 -1.8079 0.1578 H 0 0 0 0 0 0 -0.8582 -3.3160 -0.7986 H 0 0 0 0 0 0 -3.2537 -3.9014 -0.9744 H 0 0 0 0 0 0 -5.0015 -2.2158 -0.4086 H 0 0 0 0 0 0 -1.9453 0.6558 0.5274 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815162 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -80.6129 > 8.89738e-05 > 1 $$$$ ZINC03815029 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -6.7491 -1.4413 -1.0492 C 0 0 0 0 0 0 -5.3114 -1.4832 -0.8222 N 0 0 0 0 0 0 -4.5408 -0.4758 -0.3729 C 0 0 0 0 0 0 -3.1624 -0.6731 -0.2059 C 0 0 0 0 0 0 -2.3744 0.3927 0.2672 C 0 0 0 0 0 0 -2.9717 1.6201 0.5429 C 0 0 0 0 0 0 -4.2917 1.8130 0.3872 N 0 0 0 0 0 0 -5.0513 0.7984 -0.0544 C 0 0 0 0 0 0 -2.2438 2.6532 0.9756 N 0 0 0 0 0 0 -0.9445 2.4567 1.1202 C 0 0 0 0 0 0 -0.2792 1.3373 0.8906 N 0 0 0 0 0 0 -0.9883 0.2906 0.4678 C 0 0 0 0 0 0 -0.3142 -0.8620 0.2518 N 0 0 0 0 0 0 0.9843 -1.2294 0.2899 C 0 0 0 0 0 0 1.3244 -2.4854 0.8370 C 0 0 0 0 0 0 2.6684 -2.9065 0.8729 C 0 0 0 0 0 0 3.6819 -2.0769 0.3557 C 0 0 0 0 0 0 3.3503 -0.8269 -0.1990 C 0 0 0 0 0 0 2.0069 -0.4067 -0.2354 C 0 0 0 0 0 0 4.8033 0.3583 -0.9488 Br 0 0 0 0 0 0 -7.1037 -2.4061 -1.4146 H 0 0 0 0 0 0 -7.0058 -0.6863 -1.7941 H 0 0 0 0 0 0 -7.2848 -1.2156 -0.1258 H 0 0 0 0 0 0 -4.8640 -2.3603 -1.0544 H 0 0 0 0 0 0 -2.7216 -1.6278 -0.4455 H 0 0 0 0 0 0 -6.1023 1.0221 -0.1582 H 0 0 0 0 0 0 -0.3648 3.2998 1.4660 H 0 0 0 0 0 0 -0.9267 -1.6570 0.2291 H 0 0 0 0 0 0 0.5626 -3.1345 1.2441 H 0 0 0 0 0 0 2.9230 -3.8657 1.2996 H 0 0 0 0 0 0 4.7141 -2.3945 0.3817 H 0 0 0 0 0 0 1.7710 0.5553 -0.6661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815029 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -141.171 > 7.68057e-05 > 1 $$$$ ZINC03815037 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.3217 -3.6105 -0.6839 C 0 0 0 0 0 0 5.3853 -2.1558 -0.6413 N 0 0 2 0 0 0 4.2098 -1.5511 -0.0512 C 0 0 1 0 0 0 4.5068 -0.0595 0.2176 C 0 0 0 0 0 0 3.2452 0.6466 0.7344 C 0 0 2 0 0 0 2.1133 0.4733 -0.2942 C 0 0 1 0 0 0 1.9009 -1.0438 -0.5106 C 0 0 0 0 0 0 0.8497 1.2044 0.2192 C 0 0 1 0 0 0 1.2048 2.5816 0.5228 N 0 0 1 0 0 0 2.2611 2.6657 1.5186 C 0 0 0 0 0 0 3.4708 2.0710 0.9707 N 0 0 1 0 0 0 -0.1607 1.2690 -0.8284 N 0 0 2 0 0 0 -1.4790 1.6649 -0.3453 C 0 0 1 0 0 0 -2.2842 2.1793 -1.5532 C 0 0 0 0 0 0 -3.7189 2.5595 -1.1523 C 0 0 0 0 0 0 -4.4409 1.3810 -0.4807 C 0 0 0 0 0 0 -3.6378 0.8640 0.7227 C 0 0 2 0 0 0 -2.2055 0.4780 0.3247 C 0 0 0 0 0 0 -4.5545 -0.7293 1.4852 Br 0 0 0 0 0 0 3.1215 -1.6853 -1.0083 N 0 0 2 0 0 0 4.5197 -3.9597 -1.3349 H 0 0 0 0 0 0 6.2603 -4.0107 -1.0690 H 0 0 0 0 0 0 5.1667 -4.0244 0.3135 H 0 0 0 0 0 0 5.5406 -1.7608 -1.5603 H 0 0 0 0 0 0 3.9594 -2.0513 0.8873 H 0 0 0 0 0 0 4.8546 0.4291 -0.6945 H 0 0 0 0 0 0 5.3136 0.0293 0.9463 H 0 0 0 0 0 0 2.9515 0.1801 1.6763 H 0 0 0 0 0 0 2.4237 0.9205 -1.2415 H 0 0 0 0 0 0 1.1065 -1.2056 -1.2391 H 0 0 0 0 0 0 1.5815 -1.5201 0.4176 H 0 0 0 0 0 0 0.4741 0.7069 1.1143 H 0 0 0 0 0 0 1.5416 3.0117 -0.3272 H 0 0 0 0 0 0 2.4488 3.7165 1.7457 H 0 0 0 0 0 0 1.9609 2.1808 2.4499 H 0 0 0 0 0 0 4.2464 2.2004 1.6087 H 0 0 0 0 0 0 -0.2224 0.3877 -1.3183 H 0 0 0 0 0 0 -1.3784 2.4835 0.3702 H 0 0 0 0 0 0 -1.7851 3.0466 -1.9884 H 0 0 0 0 0 0 -2.3195 1.4196 -2.3354 H 0 0 0 0 0 0 -3.6929 3.4111 -0.4711 H 0 0 0 0 0 0 -4.2760 2.8854 -2.0313 H 0 0 0 0 0 0 -5.4394 1.6839 -0.1627 H 0 0 0 0 0 0 -4.5786 0.5763 -1.2045 H 0 0 0 0 0 0 -3.6101 1.6234 1.5060 H 0 0 0 0 0 0 -2.2408 -0.3726 -0.3573 H 0 0 0 0 0 0 -1.6704 0.1433 1.2132 H 0 0 0 0 0 0 2.9371 -2.6664 -1.1644 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 29 1 0 0 0 7 20 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 20 48 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815037 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_20_2_4_25 > 5_R_11_6_4_28 > 6_R_8_5_7_29 > 8_R_9_12_6_32 > 13_S_12_18_14_38 > 17_R_19_18_16_45 > 18.446 > 0.00014346 > 1 $$$$ ZINC03815038 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -2.8719 2.8631 0.7996 C 0 0 0 0 0 0 -1.5113 2.5066 0.7176 C 0 0 0 0 0 0 -1.1330 1.2452 0.2096 C 0 0 0 0 0 0 -2.1352 0.3509 -0.2307 C 0 0 0 0 0 0 -3.4952 0.7064 -0.1485 C 0 0 0 0 0 0 -3.8644 1.9625 0.3674 C 0 0 0 0 0 0 -4.9190 -0.5808 -0.7766 Br 0 0 0 0 0 0 0.1793 0.9418 0.1276 N 0 0 0 0 0 0 0.9315 -0.1554 0.3647 C 0 0 0 0 0 0 2.3321 -0.1251 0.2182 C 0 0 0 0 0 0 3.0443 1.0201 -0.2080 C 0 0 0 0 0 0 4.4417 0.9602 -0.3321 C 0 0 0 0 0 0 5.1333 -0.2192 -0.0127 C 0 0 0 0 0 0 4.4244 -1.3590 0.3932 C 0 0 0 0 0 0 3.0195 -1.3296 0.5128 C 0 0 0 0 0 0 2.3571 -2.4270 0.9064 N 0 0 0 0 0 0 1.0377 -2.3399 1.0044 C 0 0 0 0 0 0 0.2977 -1.2681 0.7562 N 0 0 0 0 0 0 6.4949 -0.2293 -0.0838 O 0 0 0 0 0 0 5.1364 2.0325 -0.7954 O 0 0 0 0 0 0 -3.1547 3.8274 1.1955 H 0 0 0 0 0 0 -0.7650 3.2098 1.0584 H 0 0 0 0 0 0 -1.8707 -0.6161 -0.6323 H 0 0 0 0 0 0 -4.9091 2.2304 0.4286 H 0 0 0 0 0 0 0.7568 1.7593 0.0385 H 0 0 0 0 0 0 2.5391 1.9376 -0.4644 H 0 0 0 0 0 0 4.9504 -2.2700 0.6295 H 0 0 0 0 0 0 0.5132 -3.2296 1.3203 H 0 0 0 0 0 0 6.8487 0.6198 0.1393 H 0 0 0 0 0 0 5.8554 1.7561 -1.3462 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815038 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -114.335 > 7.67348e-05 > 1 $$$$ ZINC03815411 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.6467 2.9769 0.8695 C 0 0 0 0 0 0 2.8443 1.8647 0.4949 O 0 0 0 0 0 0 3.4509 0.6411 0.2684 C 0 0 0 0 0 0 4.8583 0.4794 0.3288 C 0 0 0 0 0 0 5.4515 -0.7698 0.0855 C 0 0 0 0 0 0 4.6457 -1.8750 -0.2249 C 0 0 0 0 0 0 3.2469 -1.7552 -0.2950 C 0 0 0 0 0 0 2.6438 -0.4942 -0.0442 C 0 0 0 0 0 0 1.2286 -0.4847 -0.1342 C 0 0 0 0 0 0 0.5315 -1.5869 -0.4487 N 0 0 0 0 0 0 1.2118 -2.7010 -0.6633 C 0 0 0 0 0 0 2.5259 -2.8438 -0.6008 N 0 0 0 0 0 0 0.5126 0.6382 0.0825 N 0 0 0 0 0 0 -0.7416 1.0655 -0.1666 C 0 0 0 0 0 0 -0.9256 2.3687 -0.6756 C 0 0 0 0 0 0 -2.2217 2.8576 -0.9325 C 0 0 0 0 0 0 -3.3444 2.0475 -0.6749 C 0 0 0 0 0 0 -3.1698 0.7503 -0.1578 C 0 0 0 0 0 0 -1.8741 0.2627 0.0990 C 0 0 0 0 0 0 -4.7820 -0.4060 0.2206 Br 0 0 0 0 0 0 4.1906 2.7841 1.7953 H 0 0 0 0 0 0 4.3519 3.2438 0.0812 H 0 0 0 0 0 0 3.0046 3.8408 1.0407 H 0 0 0 0 0 0 5.5180 1.3031 0.5592 H 0 0 0 0 0 0 6.5253 -0.8793 0.1346 H 0 0 0 0 0 0 5.0909 -2.8397 -0.4167 H 0 0 0 0 0 0 0.6373 -3.5808 -0.9129 H 0 0 0 0 0 0 1.1754 1.3889 0.2512 H 0 0 0 0 0 0 -0.0739 3.0016 -0.8805 H 0 0 0 0 0 0 -2.3544 3.8538 -1.3278 H 0 0 0 0 0 0 -4.3405 2.4167 -0.8700 H 0 0 0 0 0 0 -1.7588 -0.7329 0.5010 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815411 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -68.9284 > 6.47087e-05 > 1 $$$$ ZINC03815159 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -3.2831 2.8529 0.7486 C 0 0 0 0 0 0 -1.9132 2.5311 0.6767 C 0 0 0 0 0 0 -1.5007 1.2681 0.2002 C 0 0 0 0 0 0 -2.4779 0.3365 -0.2185 C 0 0 0 0 0 0 -3.8470 0.6574 -0.1462 C 0 0 0 0 0 0 -4.2504 1.9156 0.3379 C 0 0 0 0 0 0 -5.2347 -0.6828 -0.7434 Br 0 0 0 0 0 0 -0.1809 0.9970 0.1262 N 0 0 0 0 0 0 0.5969 -0.0747 0.3954 C 0 0 0 0 0 0 1.9939 -0.0271 0.2206 C 0 0 0 0 0 0 2.6772 1.1080 -0.2679 C 0 0 0 0 0 0 4.0755 1.0724 -0.4074 C 0 0 0 0 0 0 4.7934 -0.0941 -0.0622 C 0 0 0 0 0 0 4.1055 -1.2190 0.4144 C 0 0 0 0 0 0 2.7077 -1.2020 0.5595 C 0 0 0 0 0 0 2.0736 -2.2920 1.0136 N 0 0 0 0 0 0 0.7543 -2.2259 1.1305 C 0 0 0 0 0 0 -0.0092 -1.1801 0.8463 N 0 0 0 0 0 0 6.5136 -0.1588 -0.2313 Cl 0 0 0 0 0 0 4.7159 2.1511 -0.8692 N 0 0 0 0 0 0 -3.5923 3.8186 1.1207 H 0 0 0 0 0 0 -1.1868 3.2621 1.0013 H 0 0 0 0 0 0 -2.1869 -0.6329 -0.5949 H 0 0 0 0 0 0 -5.3020 2.1568 0.3918 H 0 0 0 0 0 0 0.3747 1.8269 0.0187 H 0 0 0 0 0 0 2.1395 2.0022 -0.5387 H 0 0 0 0 0 0 4.6507 -2.1113 0.6737 H 0 0 0 0 0 0 0.2522 -3.1100 1.4950 H 0 0 0 0 0 0 4.2305 2.8764 -1.3752 H 0 0 0 0 0 0 5.7049 2.0653 -1.0709 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815159 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -115.038 > 7.38668e-05 > 1 $$$$ ZINC03815042 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.2870 2.9340 -1.9780 C 0 0 0 0 0 0 -3.2886 1.9321 -1.6279 N 0 0 2 0 0 0 -2.8479 2.0635 -0.2501 C 0 0 2 0 0 0 -1.5108 1.3228 -0.0555 C 0 0 0 0 0 0 -1.6768 -0.2048 -0.1201 C 0 0 2 0 0 0 -2.7376 -0.6084 0.9173 C 0 0 1 0 0 0 -4.0673 0.0914 0.6096 C 0 0 0 0 0 0 -2.8874 -2.0607 0.9351 N 0 0 2 0 0 0 -1.6223 -2.7619 1.1581 C 0 0 0 0 0 0 -0.6685 -2.3889 0.1207 N 0 0 2 0 0 0 -0.3743 -0.9637 0.1819 C 0 0 1 0 0 0 0.6322 -0.6734 -0.8310 N 0 0 1 0 0 0 1.9783 -1.0666 -0.4302 C 0 0 1 0 0 0 2.8303 -1.2142 -1.7049 C 0 0 0 0 0 0 4.2903 -1.5565 -1.3667 C 0 0 0 0 0 0 4.9033 -0.5092 -0.4233 C 0 0 0 0 0 0 4.0550 -0.3494 0.8484 C 0 0 2 0 0 0 2.5954 -0.0063 0.5078 C 0 0 0 0 0 0 4.7525 0.9292 1.8754 Cl 0 0 0 0 0 0 -3.8958 1.5467 0.6302 N 0 0 2 0 0 0 -5.1875 2.8302 -1.3720 H 0 0 0 0 0 0 -3.8963 3.9441 -1.8460 H 0 0 0 0 0 0 -4.5774 2.8200 -3.0229 H 0 0 0 0 0 0 -2.4832 2.0399 -2.2322 H 0 0 0 0 0 0 -2.6752 3.1212 -0.0379 H 0 0 0 0 0 0 -1.0962 1.5920 0.9169 H 0 0 0 0 0 0 -0.7777 1.6581 -0.7896 H 0 0 0 0 0 0 -2.0330 -0.4677 -1.1174 H 0 0 0 0 0 0 -2.4000 -0.2828 1.9030 H 0 0 0 0 0 0 -4.4424 -0.2249 -0.3650 H 0 0 0 0 0 0 -4.8186 -0.2018 1.3437 H 0 0 0 0 0 0 -3.3492 -2.3751 0.0884 H 0 0 0 0 0 0 -1.2139 -2.5212 2.1421 H 0 0 0 0 0 0 -1.7773 -3.8418 1.1379 H 0 0 0 0 0 0 -1.0565 -2.6397 -0.7741 H 0 0 0 0 0 0 -0.0170 -0.6944 1.1772 H 0 0 0 0 0 0 0.3863 -1.1027 -1.7086 H 0 0 0 0 0 0 1.9452 -2.0339 0.0756 H 0 0 0 0 0 0 2.8039 -0.2880 -2.2820 H 0 0 0 0 0 0 2.4170 -1.9930 -2.3473 H 0 0 0 0 0 0 4.3356 -2.5418 -0.9006 H 0 0 0 0 0 0 4.8787 -1.6209 -2.2825 H 0 0 0 0 0 0 5.9225 -0.7940 -0.1594 H 0 0 0 0 0 0 4.9742 0.4496 -0.9389 H 0 0 0 0 0 0 4.0850 -1.2716 1.4303 H 0 0 0 0 0 0 2.5540 0.9753 0.0333 H 0 0 0 0 0 0 2.0258 0.0757 1.4330 H 0 0 0 0 0 0 -4.7775 1.9886 0.3985 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 29 1 0 0 0 7 20 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 20 48 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815042 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_20_2_4_25 > 5_R_11_6_4_28 > 6_S_8_7_5_29 > 11_R_10_12_5_36 > 13_S_12_18_14_38 > 17_R_19_18_16_45 > -30.1209 > 0.000118534 > 1 $$$$ ZINC03815286 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 6.8057 -1.2944 0.0401 C 0 0 0 0 0 0 5.4139 -1.4114 0.2919 O 0 0 0 0 0 0 4.5796 -0.3608 -0.0456 C 0 0 0 0 0 0 5.0529 0.8421 -0.6268 C 0 0 0 0 0 0 4.1646 1.8806 -0.9551 C 0 0 0 0 0 0 2.7901 1.7356 -0.7047 C 0 0 0 0 0 0 2.3047 0.5433 -0.1198 C 0 0 0 0 0 0 3.1909 -0.5155 0.2096 C 0 0 0 0 0 0 2.7250 -1.6524 0.7571 N 0 0 0 0 0 0 1.4250 -1.7465 0.9706 C 0 0 0 0 0 0 0.5139 -0.8226 0.7038 N 0 0 0 0 0 0 0.9417 0.3236 0.1628 C 0 0 0 0 0 0 0.0135 1.2730 -0.0907 N 0 0 0 0 0 0 -1.3206 1.3827 0.0797 C 0 0 0 0 0 0 -1.8530 2.6082 0.5348 C 0 0 0 0 0 0 -3.2432 2.7620 0.7045 C 0 0 0 0 0 0 -4.1119 1.6926 0.4136 C 0 0 0 0 0 0 -3.5898 0.4704 -0.0487 C 0 0 0 0 0 0 -2.2004 0.3174 -0.2186 C 0 0 0 0 0 0 -4.8379 -1.0591 -0.4748 Br 0 0 0 0 0 0 7.2451 -0.4675 0.5994 H 0 0 0 0 0 0 7.3048 -2.2088 0.3610 H 0 0 0 0 0 0 7.0103 -1.1651 -1.0235 H 0 0 0 0 0 0 6.1005 0.9918 -0.8348 H 0 0 0 0 0 0 4.5428 2.7897 -1.4040 H 0 0 0 0 0 0 2.1248 2.5410 -0.9752 H 0 0 0 0 0 0 1.0695 -2.6674 1.4087 H 0 0 0 0 0 0 0.4526 2.1551 -0.2834 H 0 0 0 0 0 0 -1.2025 3.4387 0.7682 H 0 0 0 0 0 0 -3.6436 3.7001 1.0600 H 0 0 0 0 0 0 -5.1786 1.8047 0.5427 H 0 0 0 0 0 0 -1.8173 -0.6269 -0.5764 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815286 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -69.1312 > 7.53192e-05 > 1 $$$$ ZINC03815284 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -6.5633 0.4468 -0.1977 C 0 0 0 0 0 0 -5.3041 0.3096 -0.8386 O 0 0 0 0 0 0 -4.2102 0.1153 0.0476 C 0 0 1 0 0 0 -4.1320 -1.3570 0.4979 C 0 0 0 0 0 0 -2.8736 -1.6176 1.3420 C 0 0 0 0 0 0 -1.5976 -1.2028 0.5933 C 0 0 0 0 0 0 -1.6711 0.2738 0.1523 C 0 0 2 0 0 0 -2.9284 0.5145 -0.7044 C 0 0 0 0 0 0 -0.4981 0.6413 -0.6319 N 0 0 1 0 0 0 0.6931 0.8606 0.1716 C 0 0 1 0 0 0 1.9308 0.1930 -0.4715 C 0 0 2 0 0 0 1.9051 -1.3492 -0.3886 C 0 0 0 0 0 0 4.3410 -1.4943 -0.4640 C 0 0 1 0 0 0 4.4384 0.0476 -0.3794 C 0 0 0 0 0 0 3.1922 0.6759 0.2652 C 0 0 1 0 0 0 3.2512 2.1367 0.2333 N 0 0 2 0 0 0 2.0817 2.6799 0.9053 C 0 0 0 0 0 0 0.8955 2.2990 0.1539 N 0 0 2 0 0 0 4.4900 -2.1099 0.8360 N 0 0 0 0 0 0 3.0793 -1.9307 -1.0468 N 0 0 1 0 0 0 -7.3338 0.6213 -0.9487 H 0 0 0 0 0 0 -6.8391 -0.4508 0.3554 H 0 0 0 0 0 0 -6.5682 1.2960 0.4867 H 0 0 0 0 0 0 -4.3129 0.7666 0.9178 H 0 0 0 0 0 0 -4.1247 -2.0049 -0.3797 H 0 0 0 0 0 0 -5.0149 -1.6308 1.0747 H 0 0 0 0 0 0 -2.8197 -2.6731 1.6107 H 0 0 0 0 0 0 -2.9424 -1.0637 2.2792 H 0 0 0 0 0 0 -1.4679 -1.8485 -0.2766 H 0 0 0 0 0 0 -0.7353 -1.3755 1.2379 H 0 0 0 0 0 0 -1.7290 0.9200 1.0302 H 0 0 0 0 0 0 -2.9885 1.5654 -0.9905 H 0 0 0 0 0 0 -2.8652 -0.0527 -1.6341 H 0 0 0 0 0 0 -0.3130 -0.0352 -1.3606 H 0 0 0 0 0 0 0.5700 0.5144 1.1999 H 0 0 0 0 0 0 1.9912 0.4887 -1.5212 H 0 0 0 0 0 0 1.0108 -1.7322 -0.8788 H 0 0 0 0 0 0 1.8588 -1.6745 0.6519 H 0 0 0 0 0 0 5.1566 -1.8536 -1.0948 H 0 0 0 0 0 0 4.5536 0.4403 -1.3909 H 0 0 0 0 0 0 5.3370 0.3483 0.1607 H 0 0 0 0 0 0 3.1455 0.3515 1.3060 H 0 0 0 0 0 0 3.2220 2.4479 -0.7283 H 0 0 0 0 0 0 2.1578 3.7683 0.9250 H 0 0 0 0 0 0 2.0241 2.3388 1.9412 H 0 0 0 0 0 0 0.0736 2.7514 0.5295 H 0 0 0 0 0 0 4.8384 -3.0532 0.7394 H 0 0 0 0 0 0 5.2026 -1.6123 1.3539 H 0 0 0 0 0 0 3.0107 -2.9384 -1.0563 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 20 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 20 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815284 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_2_8_4_24 > 7_R_9_8_6_31 > 10_R_18_9_11_35 > 11_R_10_15_12_36 > 13_S_20_19_14_39 > 15_R_16_11_14_42 > 21.5043 > 8.76942e-05 > 1 $$$$ ZINC03815144 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.0207 3.5650 0.5378 C 0 0 0 0 0 0 4.1790 2.8627 0.0995 O 0 0 0 0 0 0 4.0874 1.5020 -0.0802 C 0 0 0 0 0 0 5.2292 0.8037 -0.5060 C 0 0 0 0 0 0 5.1481 -0.5902 -0.6951 C 0 0 0 0 0 0 3.9285 -1.2518 -0.4533 C 0 0 0 0 0 0 2.8313 -0.4537 -0.0216 C 0 0 0 0 0 0 2.9060 0.8902 0.1580 N 0 0 0 0 0 0 1.6353 -1.1659 0.2069 C 0 0 0 0 0 0 1.5302 -2.4936 0.0219 N 0 0 0 0 0 0 2.6250 -3.1282 -0.3840 C 0 0 0 0 0 0 3.8134 -2.5813 -0.6282 N 0 0 0 0 0 0 0.5544 -0.4697 0.6102 N 0 0 0 0 0 0 -0.7801 -0.6518 0.6051 C 0 0 0 0 0 0 -1.3615 -1.8688 1.0243 C 0 0 0 0 0 0 -2.7612 -2.0281 1.0239 C 0 0 0 0 0 0 -3.5909 -0.9685 0.6098 C 0 0 0 0 0 0 -3.0185 0.2495 0.1989 C 0 0 0 0 0 0 -1.6188 0.4084 0.1994 C 0 0 0 0 0 0 -4.2058 1.7732 -0.3902 Br 0 0 0 0 0 0 2.2028 3.4695 -0.1778 H 0 0 0 0 0 0 2.6848 3.2094 1.5130 H 0 0 0 0 0 0 3.2547 4.6249 0.6341 H 0 0 0 0 0 0 6.1503 1.3376 -0.6836 H 0 0 0 0 0 0 6.0066 -1.1559 -1.0233 H 0 0 0 0 0 0 2.5412 -4.1953 -0.5300 H 0 0 0 0 0 0 0.8618 0.4971 0.6282 H 0 0 0 0 0 0 -0.7366 -2.6884 1.3495 H 0 0 0 0 0 0 -3.1956 -2.9641 1.3428 H 0 0 0 0 0 0 -4.6647 -1.0856 0.6076 H 0 0 0 0 0 0 -1.2014 1.3512 -0.1209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 31 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815144 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -57.3152 > 8.9977e-05 > 1 $$$$ ZINC03815183 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -6.6306 1.5003 0.9613 C 0 0 0 0 0 0 -5.2236 1.6076 0.7983 O 0 0 0 0 0 0 -4.5320 0.4994 0.3678 C 0 0 0 0 0 0 -5.1283 -0.7473 0.0615 C 0 0 0 0 0 0 -4.3321 -1.8246 -0.3698 C 0 0 0 0 0 0 -2.9388 -1.6904 -0.5080 C 0 0 0 0 0 0 -2.3433 -0.4436 -0.2073 C 0 0 0 0 0 0 -3.1388 0.6401 0.2311 C 0 0 0 0 0 0 -0.9460 -0.3684 -0.3667 C 0 0 0 0 0 0 -0.2351 -1.4269 -0.7773 N 0 0 0 0 0 0 -0.8979 -2.5474 -1.0296 C 0 0 0 0 0 0 -2.2061 -2.7334 -0.9190 N 0 0 0 0 0 0 -0.2752 0.7794 -0.1248 N 0 0 0 0 0 0 1.0063 1.1876 -0.2330 C 0 0 0 0 0 0 1.2702 2.4828 -0.7280 C 0 0 0 0 0 0 2.5957 2.9481 -0.8364 C 0 0 0 0 0 0 3.6672 2.1231 -0.4438 C 0 0 0 0 0 0 3.4120 0.8338 0.0592 C 0 0 0 0 0 0 2.0872 0.3696 0.1678 C 0 0 0 0 0 0 4.9492 -0.3449 0.6307 Br 0 0 0 0 0 0 -7.0257 2.4542 1.3105 H 0 0 0 0 0 0 -7.1250 1.2651 0.0178 H 0 0 0 0 0 0 -6.8900 0.7452 1.7047 H 0 0 0 0 0 0 -6.1922 -0.9031 0.1511 H 0 0 0 0 0 0 -4.7825 -2.7769 -0.6015 H 0 0 0 0 0 0 -2.6989 1.5932 0.4772 H 0 0 0 0 0 0 -0.3129 -3.3928 -1.3603 H 0 0 0 0 0 0 -0.9159 1.5444 -0.0072 H 0 0 0 0 0 0 0.4618 3.1291 -1.0384 H 0 0 0 0 0 0 2.7907 3.9379 -1.2222 H 0 0 0 0 0 0 4.6853 2.4745 -0.5253 H 0 0 0 0 0 0 1.9102 -0.6212 0.5592 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815183 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -95.406 > 7.79516e-05 > 1 $$$$ ZINC03813424 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.0053 -3.2793 2.0672 C 0 0 0 0 0 0 -3.3328 -2.0427 1.6916 N 0 0 2 0 0 0 -2.7223 -2.1355 0.3772 C 0 0 2 0 0 0 -1.6474 -1.0431 0.2197 C 0 0 0 0 0 0 -2.2582 0.3641 0.1181 C 0 0 2 0 0 0 -3.2747 0.3570 -1.0360 C 0 0 1 0 0 0 -4.3649 -0.6895 -0.7726 C 0 0 0 0 0 0 -3.8425 1.6919 -1.2067 N 0 0 2 0 0 0 -2.8263 2.7319 -1.3774 C 0 0 0 0 0 0 -1.9261 2.7251 -0.2301 N 0 0 2 0 0 0 -1.2154 1.4600 -0.1556 C 0 0 1 0 0 0 -0.2816 1.5832 0.9533 N 0 0 1 0 0 0 1.0916 1.7463 0.4944 C 0 0 1 0 0 0 1.9158 2.3226 1.6615 C 0 0 0 0 0 0 3.4010 2.4599 1.2879 C 0 0 0 0 0 0 3.9855 1.1165 0.8240 C 0 0 0 0 0 0 3.1646 0.5364 -0.3374 C 0 0 2 0 0 0 1.6813 0.3937 0.0359 C 0 0 0 0 0 0 3.8928 -1.2513 -0.8212 Br 0 0 0 0 0 0 -3.7719 -2.0227 -0.6352 N 0 0 2 0 0 0 -4.8157 -3.5188 1.3781 H 0 0 0 0 0 0 -3.3080 -4.1183 2.0853 H 0 0 0 0 0 0 -4.4371 -3.1798 3.0636 H 0 0 0 0 0 0 -2.6083 -1.8357 2.3686 H 0 0 0 0 0 0 -2.2254 -3.1044 0.2891 H 0 0 0 0 0 0 -1.0710 -1.2459 -0.6837 H 0 0 0 0 0 0 -0.9339 -1.0883 1.0429 H 0 0 0 0 0 0 -2.7770 0.5768 1.0543 H 0 0 0 0 0 0 -2.7531 0.0825 -1.9548 H 0 0 0 0 0 0 -4.9201 -0.4348 0.1315 H 0 0 0 0 0 0 -5.0849 -0.6887 -1.5919 H 0 0 0 0 0 0 -4.4768 1.9027 -0.4432 H 0 0 0 0 0 0 -2.2598 2.5745 -2.2978 H 0 0 0 0 0 0 -3.2979 3.7122 -1.4631 H 0 0 0 0 0 0 -2.4924 2.8482 0.5951 H 0 0 0 0 0 0 -0.7055 1.2623 -1.1011 H 0 0 0 0 0 0 -0.5273 2.4045 1.4826 H 0 0 0 0 0 0 1.1133 2.4624 -0.3302 H 0 0 0 0 0 0 1.8257 1.6758 2.5361 H 0 0 0 0 0 0 1.5257 3.2981 1.9549 H 0 0 0 0 0 0 3.5122 3.2016 0.4959 H 0 0 0 0 0 0 3.9658 2.8343 2.1423 H 0 0 0 0 0 0 5.0259 1.2425 0.5216 H 0 0 0 0 0 0 3.9895 0.4125 1.6576 H 0 0 0 0 0 0 3.2635 1.1704 -1.2197 H 0 0 0 0 0 0 1.5788 -0.3423 0.8348 H 0 0 0 0 0 0 1.1352 -0.0037 -0.8193 H 0 0 0 0 0 0 -4.5049 -2.6925 -0.4333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 29 1 0 0 0 7 20 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 20 48 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03813424 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_20_2_4_25 > 5_R_11_6_4_28 > 6_S_8_7_5_29 > 11_R_10_12_5_36 > 13_S_12_18_14_38 > 17_R_19_18_16_45 > -30.5309 > 8.47881e-05 > 1 $$$$ ZINC03815137 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 6.3518 1.6433 -0.7040 C 0 0 0 0 0 0 4.9288 1.6330 -0.6567 O 0 0 0 0 0 0 4.3036 0.5004 -0.2735 C 0 0 0 0 0 0 5.0266 -0.5723 0.0545 N 0 0 0 0 0 0 4.3470 -1.6751 0.4327 C 0 0 0 0 0 0 2.9415 -1.7193 0.4874 C 0 0 0 0 0 0 2.2964 -0.5137 0.1100 C 0 0 0 0 0 0 2.9803 0.5912 -0.2648 N 0 0 0 0 0 0 0.8900 -0.5479 0.1598 C 0 0 0 0 0 0 0.2016 -1.6368 0.5490 N 0 0 0 0 0 0 0.9162 -2.7094 0.8801 C 0 0 0 0 0 0 2.2455 -2.8102 0.8688 N 0 0 0 0 0 0 0.2290 0.5731 -0.1829 N 0 0 0 0 0 0 -0.9912 1.0947 0.0445 C 0 0 0 0 0 0 -1.0979 2.4650 0.3637 C 0 0 0 0 0 0 -2.3602 3.0461 0.5959 C 0 0 0 0 0 0 -3.5255 2.2607 0.5047 C 0 0 0 0 0 0 -3.4274 0.8953 0.1783 C 0 0 0 0 0 0 -2.1656 0.3151 -0.0542 C 0 0 0 0 0 0 -5.0998 -0.2285 0.0402 Br 0 0 0 0 0 0 6.7846 1.4514 0.2790 H 0 0 0 0 0 0 6.6952 2.6241 -1.0316 H 0 0 0 0 0 0 6.7323 0.9051 -1.4115 H 0 0 0 0 0 0 4.9337 -2.5412 0.7000 H 0 0 0 0 0 0 0.3638 -3.5847 1.1893 H 0 0 0 0 0 0 0.9631 1.2464 -0.3893 H 0 0 0 0 0 0 -0.2134 3.0817 0.4382 H 0 0 0 0 0 0 -2.4339 4.0948 0.8437 H 0 0 0 0 0 0 -4.4958 2.7011 0.6817 H 0 0 0 0 0 0 -2.1110 -0.7324 -0.3100 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 30 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815137 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -88.7249 > 5.60877e-05 > 1 $$$$ ZINC02391776 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.7986 2.8944 0.7193 C 0 0 0 0 0 0 -1.4415 2.5316 0.6108 C 0 0 0 0 0 0 -1.0807 1.2408 0.1683 C 0 0 0 0 0 0 -2.0973 0.3224 -0.1797 C 0 0 0 0 0 0 -3.4537 0.6841 -0.0708 C 0 0 0 0 0 0 -3.8052 1.9702 0.3794 C 0 0 0 0 0 0 -4.8981 -0.6374 -0.5667 Br 0 0 0 0 0 0 0.2280 0.9306 0.0579 N 0 0 0 0 0 0 0.9890 -0.1498 0.3406 C 0 0 0 0 0 0 2.3837 -0.1335 0.1442 C 0 0 0 0 0 0 3.0834 0.9809 -0.3710 C 0 0 0 0 0 0 4.4777 0.9101 -0.5294 C 0 0 0 0 0 0 5.1771 -0.2679 -0.1998 C 0 0 0 0 0 0 4.4792 -1.3700 0.3147 C 0 0 0 0 0 0 3.0798 -1.3180 0.4920 C 0 0 0 0 0 0 2.4297 -2.3856 0.9798 N 0 0 0 0 0 0 1.1152 -2.2869 1.1202 C 0 0 0 0 0 0 0.3682 -1.2316 0.8275 N 0 0 0 0 0 0 6.5039 -0.3111 -0.4049 N 0 0 0 0 0 0 5.1678 1.9659 -0.9707 N 0 0 0 0 0 0 -3.0680 3.8815 1.0652 H 0 0 0 0 0 0 -0.6842 3.2533 0.8811 H 0 0 0 0 0 0 -1.8465 -0.6679 -0.5300 H 0 0 0 0 0 0 -4.8473 2.2428 0.4615 H 0 0 0 0 0 0 0.8001 1.7375 -0.1154 H 0 0 0 0 0 0 2.5634 1.8836 -0.6465 H 0 0 0 0 0 0 4.9906 -2.2788 0.5850 H 0 0 0 0 0 0 0.6011 -3.1520 1.5126 H 0 0 0 0 0 0 6.7840 0.3084 -1.1534 H 0 0 0 0 0 0 6.9289 -1.2225 -0.4740 H 0 0 0 0 0 0 4.7339 2.8713 -0.8851 H 0 0 0 0 0 0 6.1201 1.9545 -0.6293 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC02391776 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -130.726 > 9.6006e-05 > 1 $$$$ ZINC03815060 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 5.2718 2.3733 -0.0764 C 0 0 0 0 0 0 4.4934 1.1223 0.3561 C 0 0 2 0 0 0 5.2358 -0.1664 -0.0420 C 0 0 0 0 0 0 4.4563 -1.4160 0.3945 C 0 0 0 0 0 0 3.0274 -1.4165 -0.1705 C 0 0 0 0 0 0 2.2720 -0.1281 0.2157 C 0 0 1 0 0 0 3.0661 1.1166 -0.2237 C 0 0 0 0 0 0 0.9597 -0.0505 -0.4158 N 0 0 2 0 0 0 -0.0831 -0.8687 0.1785 C 0 0 1 0 0 0 -1.4458 -0.1905 -0.0584 C 0 0 2 0 0 0 -1.5984 1.1365 0.7080 C 0 0 0 0 0 0 -3.0094 1.7425 0.5623 C 0 0 1 0 0 0 -3.9384 -0.4874 0.1002 C 0 0 0 0 0 0 -2.5746 -1.1341 0.3791 C 0 0 1 0 0 0 -2.4308 -2.4112 -0.3057 N 0 0 1 0 0 0 -1.1318 -3.0317 -0.0616 C 0 0 0 0 0 0 -0.0812 -2.1373 -0.5323 N 0 0 2 0 0 0 -3.1928 2.2490 -0.7869 N 0 0 1 0 0 0 -4.3815 3.0837 -0.8984 C 0 0 0 0 0 0 -4.0615 0.7637 0.8547 N 0 0 1 0 0 0 5.3878 2.4151 -1.1600 H 0 0 0 0 0 0 4.7594 3.2832 0.2374 H 0 0 0 0 0 0 6.2685 2.3897 0.3656 H 0 0 0 0 0 0 4.4131 1.1446 1.4442 H 0 0 0 0 0 0 6.2299 -0.1805 0.4072 H 0 0 0 0 0 0 5.3864 -0.1895 -1.1225 H 0 0 0 0 0 0 4.4170 -1.4583 1.4837 H 0 0 0 0 0 0 4.9837 -2.3138 0.0704 H 0 0 0 0 0 0 2.5088 -2.2957 0.2093 H 0 0 0 0 0 0 3.0670 -1.5170 -1.2563 H 0 0 0 0 0 0 2.1485 -0.0879 1.2994 H 0 0 0 0 0 0 3.1177 1.1605 -1.3128 H 0 0 0 0 0 0 2.5384 2.0171 0.0947 H 0 0 0 0 0 0 0.9738 -0.1714 -1.4196 H 0 0 0 0 0 0 0.0849 -1.0177 1.2470 H 0 0 0 0 0 0 -1.5654 0.0126 -1.1247 H 0 0 0 0 0 0 -0.8430 1.8495 0.3758 H 0 0 0 0 0 0 -1.3920 0.9612 1.7640 H 0 0 0 0 0 0 -3.0874 2.5851 1.2529 H 0 0 0 0 0 0 -4.0484 -0.2952 -0.9689 H 0 0 0 0 0 0 -4.7457 -1.1659 0.3760 H 0 0 0 0 0 0 -2.4884 -1.3055 1.4531 H 0 0 0 0 0 0 -3.1851 -3.0365 -0.0390 H 0 0 0 0 0 0 -0.9937 -3.2550 0.9983 H 0 0 0 0 0 0 -1.0596 -3.9767 -0.6024 H 0 0 0 0 0 0 0.8127 -2.5889 -0.4072 H 0 0 0 0 0 0 -2.3730 2.7670 -1.0727 H 0 0 0 0 0 0 -5.2828 2.5194 -0.6542 H 0 0 0 0 0 0 -4.3238 3.9455 -0.2327 H 0 0 0 0 0 0 -4.4869 3.4487 -1.9202 H 0 0 0 0 0 0 -4.0283 0.5428 1.8439 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 18 1 0 0 0 12 20 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815060 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_24 > 6_S_8_7_5_31 > 9_R_17_8_10_35 > 10_R_9_14_11_36 > 12_S_20_18_11_39 > 14_S_15_13_10_42 > -31.7072 > 0.000106473 > 1 $$$$ ZINC03815140 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -6.7305 1.5508 0.9905 C 0 0 0 0 0 0 -5.2904 1.5186 0.7821 N 0 0 0 0 0 0 -4.5586 0.4751 0.3623 C 0 0 0 0 0 0 -5.1483 -0.7712 0.0637 C 0 0 0 0 0 0 -4.3470 -1.8430 -0.3664 C 0 0 0 0 0 0 -2.9565 -1.6947 -0.5096 C 0 0 0 0 0 0 -2.3685 -0.4412 -0.2181 C 0 0 0 0 0 0 -3.1678 0.6380 0.2214 C 0 0 0 0 0 0 -0.9732 -0.3565 -0.3860 C 0 0 0 0 0 0 -0.2553 -1.4123 -0.7908 N 0 0 0 0 0 0 -0.9102 -2.5394 -1.0332 C 0 0 0 0 0 0 -2.2164 -2.7339 -0.9175 N 0 0 0 0 0 0 -0.3081 0.7980 -0.1592 N 0 0 0 0 0 0 0.9763 1.2009 -0.2513 C 0 0 0 0 0 0 1.2553 2.4798 -0.7793 C 0 0 0 0 0 0 2.5844 2.9383 -0.8713 C 0 0 0 0 0 0 3.6440 2.1230 -0.4293 C 0 0 0 0 0 0 3.3736 0.8501 0.1063 C 0 0 0 0 0 0 2.0451 0.3926 0.1985 C 0 0 0 0 0 0 4.8936 -0.3144 0.7482 Br 0 0 0 0 0 0 -7.2624 1.3335 0.0630 H 0 0 0 0 0 0 -7.0305 0.8207 1.7438 H 0 0 0 0 0 0 -7.0424 2.5376 1.3346 H 0 0 0 0 0 0 -4.8010 2.3749 1.0020 H 0 0 0 0 0 0 -6.2125 -0.9202 0.1640 H 0 0 0 0 0 0 -4.7927 -2.7985 -0.5914 H 0 0 0 0 0 0 -2.7194 1.5884 0.4600 H 0 0 0 0 0 0 -0.3200 -3.3827 -1.3604 H 0 0 0 0 0 0 -0.9495 1.5663 -0.0786 H 0 0 0 0 0 0 0.4564 3.1180 -1.1285 H 0 0 0 0 0 0 2.7915 3.9152 -1.2829 H 0 0 0 0 0 0 4.6650 2.4692 -0.4983 H 0 0 0 0 0 0 1.8559 -0.5859 0.6145 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815140 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -109.686 > 0.000136177 > 1 $$$$ ZINC03815138 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -4.5706 2.8030 0.8321 C 0 0 0 0 0 0 -5.2351 1.5755 0.5520 O 0 0 0 0 0 0 -4.4678 0.4782 0.2327 C 0 0 0 0 0 0 -5.0996 -0.7522 -0.0326 C 0 0 0 0 0 0 -4.4215 -1.8680 -0.3515 N 0 0 0 0 0 0 -3.0751 -1.7702 -0.4100 C 0 0 0 0 0 0 -2.4428 -0.5127 -0.1359 C 0 0 0 0 0 0 -3.1285 0.6119 0.1819 N 0 0 0 0 0 0 -1.0380 -0.5347 -0.2259 C 0 0 0 0 0 0 -0.3221 -1.6128 -0.5474 N 0 0 0 0 0 0 -1.0358 -2.7169 -0.7785 C 0 0 0 0 0 0 -2.3624 -2.8571 -0.7272 N 0 0 0 0 0 0 -0.3722 0.6149 0.0136 N 0 0 0 0 0 0 0.8754 1.0817 -0.1925 C 0 0 0 0 0 0 1.0393 2.4024 -0.6621 C 0 0 0 0 0 0 2.3290 2.9285 -0.8744 C 0 0 0 0 0 0 3.4647 2.1385 -0.6120 C 0 0 0 0 0 0 3.3097 0.8237 -0.1348 C 0 0 0 0 0 0 2.0205 0.2986 0.0774 C 0 0 0 0 0 0 4.9395 -0.3052 0.2499 Br 0 0 0 0 0 0 -3.9024 2.7081 1.6894 H 0 0 0 0 0 0 -3.9988 3.1523 -0.0290 H 0 0 0 0 0 0 -5.3089 3.5680 1.0713 H 0 0 0 0 0 0 -6.1748 -0.8418 0.0122 H 0 0 0 0 0 0 -0.4728 -3.6018 -1.0382 H 0 0 0 0 0 0 -1.0689 1.3323 0.1689 H 0 0 0 0 0 0 0.1791 3.0220 -0.8712 H 0 0 0 0 0 0 2.4470 3.9382 -1.2393 H 0 0 0 0 0 0 4.4559 2.5365 -0.7731 H 0 0 0 0 0 0 1.9221 -0.7102 0.4495 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 30 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815138 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -34.0883 > 0.000108366 > 1 $$$$ ZINC03815143 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.7501 -2.5990 0.7194 C 0 0 0 0 0 0 -4.1647 -1.3076 0.1859 C 0 0 0 0 0 0 -5.0154 -0.2568 -0.2131 C 0 0 0 0 0 0 -4.4676 0.9397 -0.7131 C 0 0 0 0 0 0 -3.0713 1.0897 -0.8145 C 0 0 0 0 0 0 -2.2115 0.0452 -0.4122 C 0 0 0 0 0 0 -2.7663 -1.1549 0.0807 C 0 0 0 0 0 0 -0.8740 0.1521 -0.5121 N 0 0 0 0 0 0 0.0564 1.0803 -0.2237 C 0 0 0 0 0 0 1.3823 0.6396 -0.0513 C 0 0 0 0 0 0 2.3194 1.6597 0.2605 C 0 0 0 0 0 0 3.6426 1.2104 0.4309 C 0 0 0 0 0 0 3.9895 -0.0873 0.3088 N 0 0 0 0 0 0 3.0138 -0.9362 0.0167 C 0 0 0 0 0 0 1.7356 -0.6624 -0.1695 N 0 0 0 0 0 0 3.3353 -2.2533 -0.1129 N 0 0 0 0 0 0 4.6560 -2.8451 0.0275 C 0 0 0 0 0 0 1.9521 2.9519 0.3828 N 0 0 0 0 0 0 0.6628 3.2360 0.2006 C 0 0 0 0 0 0 -0.3035 2.3709 -0.0943 N 0 0 0 0 0 0 -4.8782 -3.3169 -0.0910 H 0 0 0 0 0 0 -4.0955 -3.0412 1.4711 H 0 0 0 0 0 0 -5.7223 -2.4257 1.1819 H 0 0 0 0 0 0 -6.0883 -0.3633 -0.1403 H 0 0 0 0 0 0 -5.1171 1.7452 -1.0218 H 0 0 0 0 0 0 -2.6661 2.0113 -1.2060 H 0 0 0 0 0 0 -2.1206 -1.9653 0.3861 H 0 0 0 0 0 0 -0.3732 -0.7308 -0.5131 H 0 0 0 0 0 0 4.4334 1.9050 0.6704 H 0 0 0 0 0 0 2.5594 -2.8515 -0.3446 H 0 0 0 0 0 0 5.3447 -2.4116 -0.6989 H 0 0 0 0 0 0 5.0516 -2.6568 1.0263 H 0 0 0 0 0 0 4.6153 -3.9224 -0.1326 H 0 0 0 0 0 0 0.3732 4.2716 0.3021 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 20 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815143 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -126.124 > 0.000152165 > 1 $$$$ ZINC03815070 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 5.4824 3.3548 0.2502 C 0 0 0 0 0 0 4.2729 2.5527 0.3509 N 0 0 0 0 0 0 4.1344 1.2546 0.0690 C 0 0 0 0 0 0 5.1972 0.4454 -0.3892 C 0 0 0 0 0 0 5.0427 -0.8590 -0.6692 N 0 0 0 0 0 0 3.8083 -1.3786 -0.4920 C 0 0 0 0 0 0 2.7435 -0.5407 -0.0236 C 0 0 0 0 0 0 2.9004 0.7750 0.2558 N 0 0 0 0 0 0 1.5064 -1.1949 0.1230 C 0 0 0 0 0 0 1.3009 -2.4839 -0.1516 N 0 0 0 0 0 0 2.3761 -3.1482 -0.5809 C 0 0 0 0 0 0 3.6104 -2.6737 -0.7635 N 0 0 0 0 0 0 0.4552 -0.4665 0.5548 N 0 0 0 0 0 0 -0.8856 -0.6049 0.5763 C 0 0 0 0 0 0 -1.4994 -1.8124 0.9774 C 0 0 0 0 0 0 -2.9033 -1.9242 1.0068 C 0 0 0 0 0 0 -3.7054 -0.8263 0.6412 C 0 0 0 0 0 0 -3.1010 0.3824 0.2491 C 0 0 0 0 0 0 -1.6970 0.4937 0.2200 C 0 0 0 0 0 0 -4.2484 1.9610 -0.2702 Br 0 0 0 0 0 0 5.8550 3.3694 -0.7751 H 0 0 0 0 0 0 5.2801 4.3836 0.5506 H 0 0 0 0 0 0 6.2652 2.9610 0.9002 H 0 0 0 0 0 0 3.4370 3.0164 0.6769 H 0 0 0 0 0 0 6.1898 0.8427 -0.5366 H 0 0 0 0 0 0 2.2299 -4.1946 -0.8068 H 0 0 0 0 0 0 0.7807 0.4879 0.6463 H 0 0 0 0 0 0 -0.8966 -2.6618 1.2658 H 0 0 0 0 0 0 -3.3624 -2.8532 1.3111 H 0 0 0 0 0 0 -4.7824 -0.9068 0.6618 H 0 0 0 0 0 0 -1.2557 1.4305 -0.0856 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 31 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815070 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -52.1821 > 6.9294e-05 > 1 $$$$ ZINC03815320 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 7.0526 0.9337 0.1622 C 0 0 0 0 0 0 6.3231 -0.2120 0.5904 O 0 0 0 0 0 0 4.9605 -0.2304 0.3796 C 0 0 0 0 0 0 4.2394 -1.3512 0.8030 C 0 0 0 0 0 0 2.8557 -1.3678 0.5876 C 0 0 0 0 0 0 2.2582 -0.2601 -0.0487 C 0 0 0 0 0 0 3.0500 0.8211 -0.4312 C 0 0 0 0 0 0 4.3790 0.8268 -0.2210 N 0 0 0 0 0 0 2.5095 1.8921 -1.0233 N 0 0 0 0 0 0 1.2020 1.8756 -1.2185 C 0 0 0 0 0 0 0.3606 0.9074 -0.8983 N 0 0 0 0 0 0 0.8792 -0.1734 -0.3149 C 0 0 0 0 0 0 0.0256 -1.1748 -0.0021 N 0 0 0 0 0 0 -1.3093 -1.3557 -0.0911 C 0 0 0 0 0 0 -1.8033 -2.6146 -0.4959 C 0 0 0 0 0 0 -3.1912 -2.8420 -0.5796 C 0 0 0 0 0 0 -4.0957 -1.8135 -0.2525 C 0 0 0 0 0 0 -3.6114 -0.5584 0.1601 C 0 0 0 0 0 0 -2.2243 -0.3317 0.2444 C 0 0 0 0 0 0 -4.9094 0.9131 0.6379 Br 0 0 0 0 0 0 6.9677 1.0796 -0.9157 H 0 0 0 0 0 0 6.7105 1.8362 0.6708 H 0 0 0 0 0 0 8.1083 0.8005 0.3969 H 0 0 0 0 0 0 4.7495 -2.1736 1.2864 H 0 0 0 0 0 0 2.2761 -2.2170 0.9153 H 0 0 0 0 0 0 0.7751 2.7466 -1.6935 H 0 0 0 0 0 0 0.5097 -2.0361 0.1750 H 0 0 0 0 0 0 -1.1261 -3.4152 -0.7564 H 0 0 0 0 0 0 -3.5627 -3.8053 -0.8970 H 0 0 0 0 0 0 -5.1609 -1.9822 -0.3159 H 0 0 0 0 0 0 -1.8710 0.6373 0.5647 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 31 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815320 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -140.041 > 7.9097e-05 > 1 $$$$ ZINC03815069 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 5.4460 3.3318 0.1919 C 0 0 0 0 0 0 4.2416 2.5290 0.3311 N 0 0 0 0 0 0 4.1095 1.2023 0.0537 C 0 0 0 0 0 0 5.1764 0.5550 -0.3944 N 0 0 0 0 0 0 5.0178 -0.7575 -0.6622 C 0 0 0 0 0 0 3.7909 -1.4236 -0.4810 C 0 0 0 0 0 0 2.7388 -0.6048 0.0070 C 0 0 0 0 0 0 2.9021 0.7130 0.2708 N 0 0 0 0 0 0 1.5083 -1.2622 0.1918 C 0 0 0 0 0 0 1.3311 -2.5678 -0.0828 N 0 0 0 0 0 0 2.3910 -3.2328 -0.5357 C 0 0 0 0 0 0 3.6084 -2.7334 -0.7471 N 0 0 0 0 0 0 0.4743 -0.5292 0.6448 N 0 0 0 0 0 0 -0.8689 -0.6208 0.6193 C 0 0 0 0 0 0 -1.5325 -1.8243 0.9452 C 0 0 0 0 0 0 -2.9394 -1.8909 0.9251 C 0 0 0 0 0 0 -3.6940 -0.7520 0.5841 C 0 0 0 0 0 0 -3.0393 0.4524 0.2664 C 0 0 0 0 0 0 -1.6323 0.5187 0.2869 C 0 0 0 0 0 0 -4.1191 2.0887 -0.2178 Br 0 0 0 0 0 0 5.7889 3.3245 -0.8435 H 0 0 0 0 0 0 5.2584 4.3637 0.4882 H 0 0 0 0 0 0 6.2438 2.9301 0.8178 H 0 0 0 0 0 0 3.4042 2.9708 0.6738 H 0 0 0 0 0 0 5.8836 -1.2875 -1.0294 H 0 0 0 0 0 0 2.2500 -4.2814 -0.7535 H 0 0 0 0 0 0 0.8495 0.4121 0.7249 H 0 0 0 0 0 0 -0.9661 -2.7046 1.2141 H 0 0 0 0 0 0 -3.4375 -2.8167 1.1727 H 0 0 0 0 0 0 -4.7731 -0.7978 0.5672 H 0 0 0 0 0 0 -1.1513 1.4531 0.0390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 31 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815069 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -123.412 > 0.000169526 > 1 $$$$ ZINC03815332 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 7.1734 -0.8792 0.8614 C 0 0 0 0 0 0 6.4425 0.2099 0.3172 O 0 0 0 0 0 0 5.0763 0.0825 0.1950 C 0 0 0 0 0 0 4.3446 -1.0683 0.5721 C 0 0 0 0 0 0 2.9464 -1.1063 0.4087 C 0 0 0 0 0 0 2.2655 0.0075 -0.1361 C 0 0 0 0 0 0 2.9846 1.1678 -0.5114 C 0 0 0 0 0 0 4.3816 1.1813 -0.3401 C 0 0 0 0 0 0 2.3591 2.2393 -1.0221 N 0 0 0 0 0 0 1.0425 2.1677 -1.1567 C 0 0 0 0 0 0 0.2711 1.1364 -0.8415 N 0 0 0 0 0 0 0.8695 0.0515 -0.3336 C 0 0 0 0 0 0 0.0870 -1.0076 -0.0297 N 0 0 0 0 0 0 -1.2291 -1.2892 -0.1262 C 0 0 0 0 0 0 -1.6232 -2.5764 -0.5505 C 0 0 0 0 0 0 -2.9892 -2.9089 -0.6437 C 0 0 0 0 0 0 -3.9713 -1.9578 -0.3063 C 0 0 0 0 0 0 -3.5865 -0.6751 0.1258 C 0 0 0 0 0 0 -2.2212 -0.3435 0.2192 C 0 0 0 0 0 0 -4.9960 0.6848 0.6183 Br 0 0 0 0 0 0 6.8580 -1.1003 1.8819 H 0 0 0 0 0 0 7.0699 -1.7748 0.2475 H 0 0 0 0 0 0 8.2320 -0.6217 0.8924 H 0 0 0 0 0 0 4.8348 -1.9346 0.9926 H 0 0 0 0 0 0 2.4131 -1.9923 0.7147 H 0 0 0 0 0 0 4.9276 2.0653 -0.6284 H 0 0 0 0 0 0 0.5478 3.0359 -1.5666 H 0 0 0 0 0 0 0.6468 -1.8241 0.1376 H 0 0 0 0 0 0 -0.8848 -3.3182 -0.8187 H 0 0 0 0 0 0 -3.2841 -3.8934 -0.9759 H 0 0 0 0 0 0 -5.0200 -2.2071 -0.3766 H 0 0 0 0 0 0 -1.9442 0.6448 0.5551 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815332 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -82.8082 > 0.000104674 > 1 $$$$ ZINC03815248 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 7.2701 -0.7140 0.9314 C 0 0 0 0 0 0 6.3191 0.2278 0.3643 N 0 0 0 0 0 0 4.9956 0.0754 0.2224 C 0 0 0 0 0 0 4.3394 -1.0935 0.6271 C 0 0 0 0 0 0 2.9526 -1.1628 0.4385 C 0 0 0 0 0 0 2.2921 -0.0636 -0.1494 C 0 0 0 0 0 0 3.0293 1.0628 -0.5123 C 0 0 0 0 0 0 4.3646 1.1183 -0.3278 N 0 0 0 0 0 0 2.4279 2.1271 -1.0584 N 0 0 0 0 0 0 1.1185 2.0589 -1.2270 C 0 0 0 0 0 0 0.3273 1.0447 -0.9214 N 0 0 0 0 0 0 0.9053 -0.0298 -0.3844 C 0 0 0 0 0 0 0.1036 -1.0777 -0.0872 N 0 0 0 0 0 0 -1.2239 -1.3142 -0.1534 C 0 0 0 0 0 0 -1.6724 -2.5792 -0.5906 C 0 0 0 0 0 0 -3.0507 -2.8645 -0.6520 C 0 0 0 0 0 0 -3.9910 -1.8883 -0.2699 C 0 0 0 0 0 0 -3.5519 -0.6277 0.1752 C 0 0 0 0 0 0 -2.1743 -0.3432 0.2370 C 0 0 0 0 0 0 -4.9008 0.7684 0.7317 Br 0 0 0 0 0 0 7.2755 -1.6448 0.3628 H 0 0 0 0 0 0 8.2766 -0.2951 0.9094 H 0 0 0 0 0 0 7.0170 -0.9391 1.9681 H 0 0 0 0 0 0 6.6754 1.1161 0.0392 H 0 0 0 0 0 0 4.8776 -1.9169 1.0746 H 0 0 0 0 0 0 2.4179 -2.0464 0.7502 H 0 0 0 0 0 0 0.6438 2.9247 -1.6645 H 0 0 0 0 0 0 0.6287 -1.9222 0.0492 H 0 0 0 0 0 0 -0.9674 -3.3400 -0.8934 H 0 0 0 0 0 0 -3.3876 -3.8320 -0.9944 H 0 0 0 0 0 0 -5.0490 -2.1015 -0.3159 H 0 0 0 0 0 0 -1.8557 0.6291 0.5827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815248 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -145.536 > 0.000128174 > 1 $$$$ ZINC03815373 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -6.4926 0.9262 0.2198 C 0 0 0 0 0 0 -5.2098 1.5265 0.1222 O 0 0 0 0 0 0 -4.1806 0.6473 -0.3059 C 0 0 1 0 0 0 -3.0390 1.5204 -0.8498 C 0 0 0 0 0 0 -1.8288 0.6696 -1.2631 C 0 0 0 0 0 0 -1.3307 -0.1872 -0.0877 C 0 0 1 0 0 0 -2.4689 -1.0711 0.4591 C 0 0 0 0 0 0 -3.6826 -0.2209 0.8663 C 0 0 0 0 0 0 -0.2374 -1.0188 -0.5703 N 0 0 1 0 0 0 0.6876 -1.4255 0.4796 C 0 0 2 0 0 0 1.9380 -0.5179 0.6259 C 0 0 2 0 0 0 1.6498 0.9798 0.8899 C 0 0 0 0 0 0 3.6864 1.6516 -0.1169 C 0 0 2 0 0 0 4.1255 0.1990 -0.3937 C 0 0 0 0 0 0 2.8800 -0.6862 -0.5788 C 0 0 1 0 0 0 3.2356 -2.1002 -0.6953 N 0 0 1 0 0 0 2.0254 -2.8577 -0.9783 C 0 0 0 0 0 0 1.1269 -2.7804 0.1697 N 0 0 1 0 0 0 4.8239 2.5134 0.0755 N 0 0 0 0 0 0 2.9025 1.7119 1.1031 N 0 0 2 0 0 0 -6.8131 0.5195 -0.7402 H 0 0 0 0 0 0 -6.5142 0.1292 0.9628 H 0 0 0 0 0 0 -7.2215 1.6782 0.5217 H 0 0 0 0 0 0 -4.5429 0.0103 -1.1153 H 0 0 0 0 0 0 -2.7346 2.2414 -0.0900 H 0 0 0 0 0 0 -3.3919 2.1022 -1.7016 H 0 0 0 0 0 0 -1.0281 1.3207 -1.6168 H 0 0 0 0 0 0 -2.1056 0.0343 -2.1058 H 0 0 0 0 0 0 -0.9810 0.4829 0.6983 H 0 0 0 0 0 0 -2.7792 -1.7950 -0.2959 H 0 0 0 0 0 0 -2.1305 -1.6491 1.3195 H 0 0 0 0 0 0 -3.4118 0.4218 1.7049 H 0 0 0 0 0 0 -4.4757 -0.8766 1.2237 H 0 0 0 0 0 0 -0.6227 -1.8594 -0.9756 H 0 0 0 0 0 0 0.1617 -1.4737 1.4345 H 0 0 0 0 0 0 2.4710 -0.8826 1.5064 H 0 0 0 0 0 0 1.0984 1.4176 0.0561 H 0 0 0 0 0 0 1.0237 1.0854 1.7760 H 0 0 0 0 0 0 3.1041 2.0385 -0.9567 H 0 0 0 0 0 0 4.7414 -0.1798 0.4234 H 0 0 0 0 0 0 4.7424 0.1641 -1.2928 H 0 0 0 0 0 0 2.3592 -0.3660 -1.4834 H 0 0 0 0 0 0 3.8857 -2.2120 -1.4637 H 0 0 0 0 0 0 2.2890 -3.9025 -1.1498 H 0 0 0 0 0 0 1.5386 -2.4981 -1.8875 H 0 0 0 0 0 0 1.6500 -3.1325 0.9610 H 0 0 0 0 0 0 4.4881 3.4445 0.2808 H 0 0 0 0 0 0 5.3794 2.2297 0.8673 H 0 0 0 0 0 0 3.3914 1.2292 1.8443 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 20 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 20 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815373 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_ANR_2_4_8_24 > 6_ANR_5_7_9_29 > 10_S_18_9_11_35 > 11_R_10_15_12_36 > 13_R_20_19_14_39 > 15_R_16_11_14_42 > 12.1985 > 0.000110551 > 1 $$$$ ZINC03815118 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -6.6553 -1.4157 -0.8440 C 0 0 0 0 0 0 -5.2446 -1.5857 -0.7514 O 0 0 0 0 0 0 -4.4879 -0.5166 -0.3312 C 0 0 0 0 0 0 -3.0976 -0.6814 -0.2459 C 0 0 0 0 0 0 -2.3180 0.4167 0.1834 C 0 0 0 0 0 0 -2.9448 1.6441 0.5116 C 0 0 0 0 0 0 -4.3485 1.6864 0.3878 C 0 0 0 0 0 0 -5.1072 0.6438 -0.0185 N 0 0 0 0 0 0 -2.2249 2.7057 0.9201 N 0 0 0 0 0 0 -0.9067 2.5521 1.0011 C 0 0 0 0 0 0 -0.2196 1.4491 0.7212 N 0 0 0 0 0 0 -0.9164 0.3774 0.3115 C 0 0 0 0 0 0 -0.2435 -0.7601 0.0395 N 0 0 0 0 0 0 1.0298 -1.1847 0.1683 C 0 0 0 0 0 0 1.2682 -2.5005 0.6197 C 0 0 0 0 0 0 2.5861 -2.9815 0.7494 C 0 0 0 0 0 0 3.6755 -2.1514 0.4220 C 0 0 0 0 0 0 3.4457 -0.8412 -0.0371 C 0 0 0 0 0 0 2.1284 -0.3612 -0.1671 C 0 0 0 0 0 0 5.0083 0.3458 -0.5148 Br 0 0 0 0 0 0 -7.0917 -1.1738 0.1262 H 0 0 0 0 0 0 -6.9159 -0.6325 -1.5573 H 0 0 0 0 0 0 -7.1100 -2.3436 -1.1899 H 0 0 0 0 0 0 -2.6730 -1.6316 -0.5224 H 0 0 0 0 0 0 -4.8803 2.5954 0.6255 H 0 0 0 0 0 0 -0.3366 3.4087 1.3294 H 0 0 0 0 0 0 -0.9032 -1.5053 -0.1057 H 0 0 0 0 0 0 0.4458 -3.1514 0.8796 H 0 0 0 0 0 0 2.7617 -3.9875 1.1013 H 0 0 0 0 0 0 4.6879 -2.5149 0.5201 H 0 0 0 0 0 0 1.9719 0.6454 -0.5254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 31 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815118 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -83.3111 > 8.73229e-05 > 1 $$$$ ZINC03815117 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 6.6547 1.3846 -1.0090 C 0 0 0 0 0 0 5.2560 1.5689 -0.8364 O 0 0 0 0 0 0 4.5171 0.5022 -0.3787 C 0 0 0 0 0 0 3.1366 0.6809 -0.2209 C 0 0 0 0 0 0 2.3513 -0.3906 0.2502 C 0 0 0 0 0 0 2.9562 -1.6107 0.5377 C 0 0 0 0 0 0 4.2802 -1.7888 0.3893 N 0 0 0 0 0 0 5.0349 -0.7689 -0.0524 C 0 0 0 0 0 0 2.2358 -2.6476 0.9734 N 0 0 0 0 0 0 0.9341 -2.4601 1.1106 C 0 0 0 0 0 0 0.2605 -1.3483 0.8684 N 0 0 0 0 0 0 0.9623 -0.2989 0.4392 C 0 0 0 0 0 0 0.2810 0.8459 0.2056 N 0 0 0 0 0 0 -1.0157 1.2170 0.2655 C 0 0 0 0 0 0 -1.3385 2.4905 0.7819 C 0 0 0 0 0 0 -2.6801 2.9169 0.8400 C 0 0 0 0 0 0 -3.7088 2.0750 0.3755 C 0 0 0 0 0 0 -3.3948 0.8075 -0.1489 C 0 0 0 0 0 0 -2.0538 0.3820 -0.2074 C 0 0 0 0 0 0 -4.8698 -0.3957 -0.8233 Br 0 0 0 0 0 0 7.1456 1.1406 -0.0658 H 0 0 0 0 0 0 6.8683 0.6039 -1.7405 H 0 0 0 0 0 0 7.0964 2.3101 -1.3788 H 0 0 0 0 0 0 2.7024 1.6366 -0.4695 H 0 0 0 0 0 0 6.0859 -0.9964 -0.1431 H 0 0 0 0 0 0 0.3595 -3.3051 1.4603 H 0 0 0 0 0 0 0.8926 1.6391 0.1341 H 0 0 0 0 0 0 -0.5645 3.1498 1.1478 H 0 0 0 0 0 0 -2.9208 3.8899 1.2427 H 0 0 0 0 0 0 -4.7392 2.3967 0.4185 H 0 0 0 0 0 0 -1.8319 -0.5930 -0.6153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 31 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815117 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -137.4 > 0.000116467 > 1 $$$$ ZINC03815121 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 6.0066 0.3128 1.1009 C 0 0 0 0 0 0 4.8836 -0.1204 0.1475 C 0 0 1 0 0 0 4.8082 -1.6545 0.0285 C 0 0 0 0 0 0 3.6795 -2.0897 -0.9197 C 0 0 0 0 0 0 2.3263 -1.5088 -0.4833 C 0 0 0 0 0 0 2.3951 0.0283 -0.3777 C 0 0 2 0 0 0 3.5209 0.4524 0.5827 C 0 0 0 0 0 0 1.1404 0.5591 0.1360 N 0 0 1 0 0 0 0.1065 0.6875 -0.8821 C 0 0 1 0 0 0 -1.3090 0.4248 -0.3357 C 0 0 1 0 0 0 -1.4812 -0.9313 0.3653 C 0 0 0 0 0 0 -2.9438 -1.1517 0.8246 C 0 0 2 0 0 0 -3.2459 1.2989 1.0042 C 0 0 0 0 0 0 -1.7940 1.5554 0.5792 C 0 0 2 0 0 0 -1.6591 2.8249 -0.1235 N 0 0 1 0 0 0 -0.2740 3.0728 -0.5148 C 0 0 0 0 0 0 0.1628 2.0320 -1.4407 N 0 0 1 0 0 0 -3.9012 -1.3358 -0.2759 N 0 0 0 0 0 0 -3.4964 -2.3826 -1.2126 C 0 0 0 0 0 0 -5.2302 -1.6962 0.2202 C 0 0 0 0 0 0 -3.3818 -0.0171 1.6432 N 0 0 1 0 0 0 6.9740 -0.0641 0.7676 H 0 0 0 0 0 0 6.0795 1.3996 1.1543 H 0 0 0 0 0 0 5.8357 -0.0578 2.1122 H 0 0 0 0 0 0 5.1163 0.2835 -0.8392 H 0 0 0 0 0 0 4.6459 -2.0948 1.0136 H 0 0 0 0 0 0 5.7596 -2.0494 -0.3308 H 0 0 0 0 0 0 3.6230 -3.1782 -0.9543 H 0 0 0 0 0 0 3.9074 -1.7607 -1.9345 H 0 0 0 0 0 0 2.0464 -1.9398 0.4791 H 0 0 0 0 0 0 1.5599 -1.8175 -1.1945 H 0 0 0 0 0 0 2.6005 0.4605 -1.3589 H 0 0 0 0 0 0 3.5754 1.5415 0.6228 H 0 0 0 0 0 0 3.2933 0.1197 1.5968 H 0 0 0 0 0 0 0.7983 -0.0223 0.8890 H 0 0 0 0 0 0 0.2891 -0.0238 -1.6891 H 0 0 0 0 0 0 -1.9706 0.4066 -1.2039 H 0 0 0 0 0 0 -0.8498 -0.9526 1.2535 H 0 0 0 0 0 0 -1.1124 -1.7428 -0.2593 H 0 0 0 0 0 0 -2.9620 -2.0580 1.4341 H 0 0 0 0 0 0 -3.9043 1.3598 0.1362 H 0 0 0 0 0 0 -3.5688 2.0812 1.6921 H 0 0 0 0 0 0 -1.1714 1.5763 1.4752 H 0 0 0 0 0 0 -2.2286 2.7940 -0.9624 H 0 0 0 0 0 0 0.3793 3.1038 0.3599 H 0 0 0 0 0 0 -0.1893 4.0432 -1.0057 H 0 0 0 0 0 0 1.1186 2.2227 -1.7062 H 0 0 0 0 0 0 -3.3056 -3.3274 -0.7011 H 0 0 0 0 0 0 -4.2703 -2.5536 -1.9623 H 0 0 0 0 0 0 -2.6009 -2.0988 -1.7646 H 0 0 0 0 0 0 -5.6538 -0.9116 0.8469 H 0 0 0 0 0 0 -5.9265 -1.8388 -0.6073 H 0 0 0 0 0 0 -5.2029 -2.6189 0.8021 H 0 0 0 0 0 0 -4.3497 -0.1531 1.9062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 18 1 0 0 0 12 21 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 54 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815121 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_7_3_1_25 > 6_R_8_7_5_32 > 9_R_17_8_10_36 > 10_S_9_14_11_37 > 12_S_18_21_11_40 > 14_R_15_13_10_43 > -25.0428 > 0.000123182 > 1 $$$$ ZINC03815335 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -3.5854 2.6952 0.7649 C 0 0 0 0 0 0 -2.1903 2.6141 0.5854 C 0 0 0 0 0 0 -1.5993 1.4222 0.1140 C 0 0 0 0 0 0 -2.4258 0.3167 -0.1907 C 0 0 0 0 0 0 -3.8200 0.3970 -0.0110 C 0 0 0 0 0 0 -4.4006 1.5861 0.4676 C 0 0 0 0 0 0 -4.9909 -1.1898 -0.4460 Br 0 0 0 0 0 0 -0.2621 1.3822 -0.0652 N 0 0 0 0 0 0 0.7135 0.4770 0.1702 C 0 0 0 0 0 0 2.0635 0.7606 -0.1258 C 0 0 0 0 0 0 2.4752 1.9883 -0.6982 C 0 0 0 0 0 0 3.8354 2.2225 -0.9570 C 0 0 0 0 0 0 4.7800 1.2270 -0.6561 C 0 0 0 0 0 0 4.3798 -0.0088 -0.1064 C 0 0 0 0 0 0 3.0108 -0.2598 0.1788 C 0 0 0 0 0 0 2.5922 -1.4112 0.7395 N 0 0 0 0 0 0 1.2992 -1.5710 0.9653 C 0 0 0 0 0 0 0.3468 -0.6898 0.7090 N 0 0 0 0 0 0 5.4238 -1.0064 0.1607 N 0 3 0 0 0 0 6.3895 -0.6376 0.8230 O 0 0 0 0 0 0 5.3311 -2.1087 -0.3681 O 0 5 0 0 0 0 -4.0308 3.6079 1.1328 H 0 0 0 0 0 0 -1.5819 3.4745 0.8242 H 0 0 0 0 0 0 -1.9983 -0.6034 -0.5611 H 0 0 0 0 0 0 -5.4707 1.6426 0.6042 H 0 0 0 0 0 0 0.1248 2.2889 -0.2563 H 0 0 0 0 0 0 1.7625 2.7601 -0.9468 H 0 0 0 0 0 0 4.1572 3.1616 -1.3896 H 0 0 0 0 0 0 5.8285 1.3991 -0.8548 H 0 0 0 0 0 0 0.9919 -2.5075 1.4071 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > egfr_clustered_3D_MM.sdf > ZINC03815335 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -64.143 > 9.98709e-05 > 1 $$$$ ZINC03815266 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -6.6471 1.1763 0.3761 C 0 0 0 0 0 0 -5.2023 1.2179 0.5900 N 0 0 0 0 0 0 -4.7275 2.4564 1.2029 C 0 0 0 0 0 0 -4.3819 0.1883 0.2698 C 0 0 0 0 0 0 -4.8937 -1.1160 0.0803 C 0 0 0 0 0 0 -4.0370 -2.1826 -0.2448 C 0 0 0 0 0 0 -2.6550 -1.9801 -0.3939 C 0 0 0 0 0 0 -2.1349 -0.6779 -0.2159 C 0 0 0 0 0 0 -2.9923 0.3951 0.1187 C 0 0 0 0 0 0 -0.7444 -0.5365 -0.3863 C 0 0 0 0 0 0 0.0299 -1.5865 -0.6896 N 0 0 0 0 0 0 -0.5646 -2.7635 -0.8291 C 0 0 0 0 0 0 -1.8602 -3.0135 -0.7010 N 0 0 0 0 0 0 -0.1417 0.6669 -0.2642 N 0 0 0 0 0 0 1.1189 1.1290 -0.3966 C 0 0 0 0 0 0 1.3279 2.3701 -1.0355 C 0 0 0 0 0 0 2.6300 2.8904 -1.1731 C 0 0 0 0 0 0 3.7324 2.1757 -0.6662 C 0 0 0 0 0 0 3.5315 0.9418 -0.0201 C 0 0 0 0 0 0 2.2300 0.4226 0.1175 C 0 0 0 0 0 0 5.1126 -0.0776 0.7145 Br 0 0 0 0 0 0 -7.1369 0.6206 1.1768 H 0 0 0 0 0 0 -7.0810 2.1768 0.3468 H 0 0 0 0 0 0 -6.8882 0.6980 -0.5743 H 0 0 0 0 0 0 -3.9539 2.2534 1.9450 H 0 0 0 0 0 0 -4.3152 3.1248 0.4460 H 0 0 0 0 0 0 -5.5297 2.9864 1.7183 H 0 0 0 0 0 0 -5.9465 -1.3208 0.1972 H 0 0 0 0 0 0 -4.4327 -3.1764 -0.3801 H 0 0 0 0 0 0 -2.5845 1.3819 0.2555 H 0 0 0 0 0 0 0.0705 -3.6018 -1.0749 H 0 0 0 0 0 0 -0.8245 1.4035 -0.2511 H 0 0 0 0 0 0 0.4954 2.9309 -1.4354 H 0 0 0 0 0 0 2.7837 3.8374 -1.6693 H 0 0 0 0 0 0 4.7329 2.5696 -0.7696 H 0 0 0 0 0 0 2.0941 -0.5245 0.6184 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815266 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -104.043 > 9.5388e-05 > 1 $$$$ ZINC03815125 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 6.0618 -2.9949 0.7253 C 0 0 0 0 0 0 5.9772 -1.6573 0.1503 N 0 0 2 0 0 0 4.6016 -1.2740 -0.1008 C 0 0 2 0 0 0 4.5899 0.0288 -0.9293 C 0 0 0 0 0 0 3.1500 0.5284 -1.1231 C 0 0 1 0 0 0 2.4822 0.6949 0.2688 C 0 0 2 0 0 0 2.5765 -0.6421 1.0423 C 0 0 0 0 0 0 1.0623 1.2523 0.0824 C 0 0 0 0 0 0 0.0708 0.6637 0.6844 N 0 0 0 0 0 0 -1.3185 0.9886 0.4185 C 0 0 2 0 0 0 -1.9518 1.6189 1.6763 C 0 0 0 0 0 0 -3.4534 1.8869 1.4770 C 0 0 0 0 0 0 -4.1998 0.6029 1.0800 C 0 0 0 0 0 0 -3.5650 -0.0383 -0.1637 C 0 0 1 0 0 0 -2.0659 -0.3073 0.0479 C 0 0 0 0 0 0 -4.4918 -1.7543 -0.5574 Br 0 0 0 0 0 0 1.1045 2.3332 -0.8123 N 0 0 0 0 0 0 2.1070 2.5350 -1.7643 C 0 0 0 0 0 0 3.1273 1.7534 -1.9278 N 0 0 0 0 0 0 0.2884 3.5167 -0.5463 C 0 0 0 0 0 0 3.9758 -1.0496 1.1925 N 0 0 2 0 0 0 7.1051 -3.2705 0.8808 H 0 0 0 0 0 0 5.5589 -3.0461 1.6923 H 0 0 0 0 0 0 5.6095 -3.7368 0.0661 H 0 0 0 0 0 0 6.4870 -1.6472 -0.7237 H 0 0 0 0 0 0 4.0793 -2.0653 -0.6441 H 0 0 0 0 0 0 5.1870 0.7998 -0.4392 H 0 0 0 0 0 0 5.0487 -0.1444 -1.9038 H 0 0 0 0 0 0 2.6103 -0.2469 -1.6717 H 0 0 0 0 0 0 3.0381 1.4416 0.8390 H 0 0 0 0 0 0 2.1354 -0.5348 2.0343 H 0 0 0 0 0 0 2.0145 -1.4257 0.5313 H 0 0 0 0 0 0 -1.4404 1.6620 -0.4279 H 0 0 0 0 0 0 -1.4467 2.5462 1.9440 H 0 0 0 0 0 0 -1.8174 0.9486 2.5272 H 0 0 0 0 0 0 -3.5925 2.6463 0.7067 H 0 0 0 0 0 0 -3.8821 2.2949 2.3931 H 0 0 0 0 0 0 -4.1729 -0.1051 1.9098 H 0 0 0 0 0 0 -5.2526 0.8200 0.8947 H 0 0 0 0 0 0 -3.7086 0.6051 -1.0325 H 0 0 0 0 0 0 -1.9368 -1.0493 0.8378 H 0 0 0 0 0 0 -1.6381 -0.7437 -0.8556 H 0 0 0 0 0 0 1.9920 3.4321 -2.3759 H 0 0 0 0 0 0 -0.1142 3.5119 0.4654 H 0 0 0 0 0 0 0.8703 4.4353 -0.6384 H 0 0 0 0 0 0 -0.5417 3.5748 -1.2505 H 0 0 0 0 0 0 4.5048 -0.3414 1.6813 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 19 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 30 1 0 0 0 7 21 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815125 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_21_2_4_26 > 5_S_19_6_4_29 > 6_S_8_5_7_30 > 10_R_9_15_11_33 > 14_S_16_15_13_40 > 32.7342 > 9.54004e-05 > 1 $$$$ ZINC03815328 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 6.8840 -1.0542 0.9047 C 0 0 0 0 0 0 6.0508 0.0434 0.4210 N 0 0 0 0 0 0 6.7765 1.2717 0.0948 C 0 0 0 0 0 0 4.7058 -0.0587 0.2550 C 0 0 0 0 0 0 4.0098 -1.2081 0.6647 C 0 0 0 0 0 0 2.6244 -1.2559 0.4641 C 0 0 0 0 0 0 1.9881 -0.1554 -0.1430 C 0 0 0 0 0 0 2.7481 0.9522 -0.5112 C 0 0 0 0 0 0 4.0785 0.9861 -0.3148 N 0 0 0 0 0 0 2.1701 2.0205 -1.0752 N 0 0 0 0 0 0 0.8615 1.9735 -1.2556 C 0 0 0 0 0 0 0.0496 0.9769 -0.9461 N 0 0 0 0 0 0 0.6044 -0.1008 -0.3914 C 0 0 0 0 0 0 -0.2179 -1.1314 -0.0896 N 0 0 0 0 0 0 -1.5489 -1.3448 -0.1629 C 0 0 0 0 0 0 -2.0171 -2.6058 -0.5908 C 0 0 0 0 0 0 -3.4000 -2.8668 -0.6591 C 0 0 0 0 0 0 -4.3250 -1.8702 -0.2932 C 0 0 0 0 0 0 -3.8663 -0.6132 0.1426 C 0 0 0 0 0 0 -2.4842 -0.3530 0.2112 C 0 0 0 0 0 0 -5.1937 0.8122 0.6758 Br 0 0 0 0 0 0 6.7023 -1.9569 0.3201 H 0 0 0 0 0 0 7.9490 -0.8330 0.8320 H 0 0 0 0 0 0 6.6588 -1.2679 1.9501 H 0 0 0 0 0 0 6.3030 2.1304 0.5732 H 0 0 0 0 0 0 7.8165 1.2502 0.4197 H 0 0 0 0 0 0 6.7606 1.4412 -0.9826 H 0 0 0 0 0 0 4.5126 -2.0406 1.1335 H 0 0 0 0 0 0 2.0715 -2.1256 0.7832 H 0 0 0 0 0 0 0.4063 2.8424 -1.7075 H 0 0 0 0 0 0 0.2913 -1.9837 0.0581 H 0 0 0 0 0 0 -1.3239 -3.3821 -0.8811 H 0 0 0 0 0 0 -3.7519 -3.8314 -0.9943 H 0 0 0 0 0 0 -5.3864 -2.0647 -0.3445 H 0 0 0 0 0 0 -2.1505 0.6169 0.5494 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815328 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -146.011 > 6.7897e-05 > 1 $$$$ ZINC03815136 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 6.9614 -1.1859 -0.1086 C 0 0 0 0 0 0 6.2012 -0.0211 -0.3917 O 0 0 0 0 0 0 4.8327 -0.0754 -0.2088 C 0 0 0 0 0 0 4.1447 -1.1988 0.2983 C 0 0 0 0 0 0 2.7475 -1.1828 0.4678 C 0 0 0 0 0 0 2.0217 -0.0170 0.1283 C 0 0 0 0 0 0 2.6938 1.1132 -0.3825 C 0 0 0 0 0 0 4.0885 1.0751 -0.5456 C 0 0 0 0 0 0 4.7280 2.1413 -1.0289 N 0 0 0 0 0 0 0.6280 -0.0698 0.3230 C 0 0 0 0 0 0 0.0357 -1.1699 0.8049 N 0 0 0 0 0 0 0.8105 -2.2068 1.0910 C 0 0 0 0 0 0 2.1276 -2.2695 0.9507 N 0 0 0 0 0 0 -0.1598 0.9924 0.0454 N 0 0 0 0 0 0 -1.4737 1.2745 0.1676 C 0 0 0 0 0 0 -1.8578 2.5589 0.6095 C 0 0 0 0 0 0 -3.2211 2.8931 0.7301 C 0 0 0 0 0 0 -4.2111 1.9466 0.4030 C 0 0 0 0 0 0 -3.8367 0.6669 -0.0469 C 0 0 0 0 0 0 -2.4740 0.3338 -0.1680 C 0 0 0 0 0 0 -5.2574 -0.6866 -0.5244 Br 0 0 0 0 0 0 6.8889 -1.4622 0.9441 H 0 0 0 0 0 0 6.6456 -2.0276 -0.7265 H 0 0 0 0 0 0 8.0116 -0.9926 -0.3271 H 0 0 0 0 0 0 4.6578 -2.1038 0.5724 H 0 0 0 0 0 0 2.1518 2.0008 -0.6652 H 0 0 0 0 0 0 4.3444 3.0660 -0.9130 H 0 0 0 0 0 0 5.7388 2.0850 -1.0000 H 0 0 0 0 0 0 0.3198 -3.0871 1.4793 H 0 0 0 0 0 0 0.3948 1.8104 -0.1337 H 0 0 0 0 0 0 -1.1133 3.2974 0.8698 H 0 0 0 0 0 0 -3.5080 3.8756 1.0753 H 0 0 0 0 0 0 -5.2579 2.1973 0.4943 H 0 0 0 0 0 0 -2.2056 -0.6519 -0.5182 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 34 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815136 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -116.594 > 0.000121581 > 1 $$$$ ZINC03815141 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 4.6719 -2.7271 0.8166 C 0 0 0 0 0 0 4.1781 -1.4185 0.2343 C 0 0 0 0 0 0 5.1001 -0.4423 -0.1946 C 0 0 0 0 0 0 4.6372 0.7703 -0.7399 C 0 0 0 0 0 0 3.2548 1.0107 -0.8569 C 0 0 0 0 0 0 2.3244 0.0413 -0.4249 C 0 0 0 0 0 0 2.7938 -1.1755 0.1135 C 0 0 0 0 0 0 0.9981 0.2349 -0.5381 N 0 0 0 0 0 0 0.1315 1.2308 -0.2794 C 0 0 0 0 0 0 -1.2157 0.8796 -0.0740 C 0 0 0 0 0 0 -2.0853 1.9644 0.2041 C 0 0 0 0 0 0 -3.4284 1.6000 0.4073 C 0 0 0 0 0 0 -3.8520 0.3216 0.3444 N 0 0 0 0 0 0 -2.9409 -0.6096 0.0779 C 0 0 0 0 0 0 -1.6465 -0.4005 -0.1326 N 0 0 0 0 0 0 -3.3790 -1.9235 0.0144 N 0 0 0 0 0 0 -4.7746 -2.2865 0.2500 C 0 0 0 0 0 0 -2.4787 -3.0303 -0.3010 C 0 0 0 0 0 0 -1.6404 3.2365 0.2677 N 0 0 0 0 0 0 -0.3387 3.4344 0.0598 C 0 0 0 0 0 0 0.5706 2.5014 -0.2086 N 0 0 0 0 0 0 4.7561 -3.4796 0.0323 H 0 0 0 0 0 0 5.6507 -2.6035 1.2811 H 0 0 0 0 0 0 3.9843 -3.0978 1.5774 H 0 0 0 0 0 0 6.1630 -0.6184 -0.1102 H 0 0 0 0 0 0 5.3414 1.5186 -1.0716 H 0 0 0 0 0 0 2.9146 1.9430 -1.2830 H 0 0 0 0 0 0 2.0928 -1.9290 0.4418 H 0 0 0 0 0 0 0.4371 -0.6111 -0.4997 H 0 0 0 0 0 0 -4.1740 2.3493 0.6257 H 0 0 0 0 0 0 -5.4138 -1.8181 -0.4994 H 0 0 0 0 0 0 -5.0938 -1.9316 1.2307 H 0 0 0 0 0 0 -4.9447 -3.3621 0.2136 H 0 0 0 0 0 0 -1.9892 -2.8533 -1.2596 H 0 0 0 0 0 0 -1.7036 -3.1098 0.4620 H 0 0 0 0 0 0 -2.9920 -3.9895 -0.3615 H 0 0 0 0 0 0 0.0135 4.4541 0.1142 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815141 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -116.367 > 0.00013583 > 1 $$$$ ZINC03815033 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 5.1046 3.4219 0.2869 C 0 0 0 0 0 0 5.2750 1.9714 0.2846 N 0 0 0 0 0 0 5.8512 1.5461 1.5598 C 0 0 0 0 0 0 4.0334 1.2994 -0.1025 C 0 0 1 0 0 0 4.2553 -0.1990 -0.4154 C 0 0 0 0 0 0 2.9294 -0.8302 -0.8667 C 0 0 2 0 0 0 1.8605 -0.6165 0.2236 C 0 0 1 0 0 0 1.7452 0.9036 0.4916 C 0 0 0 0 0 0 0.5343 -1.2630 -0.2427 C 0 0 1 0 0 0 0.8009 -2.6548 -0.5713 N 0 0 1 0 0 0 1.8031 -2.7861 -1.6173 C 0 0 0 0 0 0 3.0684 -2.2614 -1.1252 N 0 0 1 0 0 0 -0.4330 -1.2743 0.8474 N 0 0 2 0 0 0 -1.7803 -1.6556 0.4350 C 0 0 1 0 0 0 -2.5485 -2.0870 1.6984 C 0 0 0 0 0 0 -4.0074 -2.4481 1.3746 C 0 0 0 0 0 0 -4.7266 -1.2854 0.6732 C 0 0 0 0 0 0 -3.9607 -0.8512 -0.5858 C 0 0 2 0 0 0 -2.5040 -0.4842 -0.2654 C 0 0 0 0 0 0 -4.8690 0.7253 -1.3919 Br 0 0 0 0 0 0 3.0256 1.4548 0.9411 N 0 0 1 0 0 0 4.3922 3.7404 1.0498 H 0 0 0 0 0 0 6.0537 3.9235 0.4788 H 0 0 0 0 0 0 4.7399 3.7704 -0.6800 H 0 0 0 0 0 0 6.0591 0.4770 1.5716 H 0 0 0 0 0 0 6.8008 2.0544 1.7316 H 0 0 0 0 0 0 5.1957 1.7794 2.3997 H 0 0 0 0 0 0 3.6711 1.7806 -1.0141 H 0 0 0 0 0 0 4.6338 -0.7358 0.4542 H 0 0 0 0 0 0 5.0075 -0.3008 -1.1987 H 0 0 0 0 0 0 2.6091 -0.3374 -1.7866 H 0 0 0 0 0 0 2.1875 -1.1096 1.1419 H 0 0 0 0 0 0 1.4057 1.4290 -0.4025 H 0 0 0 0 0 0 1.0019 1.0898 1.2666 H 0 0 0 0 0 0 0.1518 -0.7343 -1.1170 H 0 0 0 0 0 0 1.1445 -3.1188 0.2576 H 0 0 0 0 0 0 1.9226 -3.8430 -1.8612 H 0 0 0 0 0 0 1.4848 -2.2768 -2.5295 H 0 0 0 0 0 0 3.7984 -2.4218 -1.8092 H 0 0 0 0 0 0 -0.4674 -0.3682 1.2935 H 0 0 0 0 0 0 -1.7333 -2.5110 -0.2417 H 0 0 0 0 0 0 -2.0544 -2.9447 2.1576 H 0 0 0 0 0 0 -2.5334 -1.2883 2.4414 H 0 0 0 0 0 0 -4.0307 -3.3328 0.7369 H 0 0 0 0 0 0 -4.5362 -2.7146 2.2903 H 0 0 0 0 0 0 -5.7445 -1.5765 0.4108 H 0 0 0 0 0 0 -4.8143 -0.4421 1.3598 H 0 0 0 0 0 0 -3.9838 -1.6491 -1.3299 H 0 0 0 0 0 0 -2.4896 0.4009 0.3720 H 0 0 0 0 0 0 -1.9986 -0.2099 -1.1913 H 0 0 0 0 0 0 3.3389 0.9394 1.7504 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 32 1 0 0 0 8 21 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 21 51 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815033 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_2_21_5_28 > 6_R_12_7_5_31 > 7_R_9_6_8_32 > 9_R_10_13_7_35 > 14_S_13_19_15_41 > 18_R_20_19_17_48 > 21.0614 > 8.09764e-05 > 1 $$$$ ZINC00116727 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.2568 3.4617 0.2964 C 0 0 0 0 0 0 -3.0894 2.3224 0.1429 O 0 0 0 0 0 0 -2.5052 1.0769 0.0611 C 0 0 0 0 0 0 -1.1051 0.8670 0.0763 C 0 0 0 0 0 0 -0.5765 -0.4405 -0.0121 C 0 0 0 0 0 0 -1.4433 -1.5526 -0.1063 C 0 0 0 0 0 0 -2.8320 -1.3350 -0.1234 C 0 0 0 0 0 0 -3.3751 -0.0318 -0.0428 C 0 0 0 0 0 0 -4.7298 0.2319 -0.0559 O 0 0 0 0 0 0 -5.6324 -0.8586 -0.1574 C 0 0 0 0 0 0 -0.9659 -2.8036 -0.1802 N 0 0 0 0 0 0 0.3513 -2.9530 -0.1580 C 0 0 0 0 0 0 1.2529 -1.9855 -0.0739 N 0 0 0 0 0 0 0.8043 -0.7254 -0.0050 C 0 0 0 0 0 0 1.7224 0.2639 0.0580 N 0 0 0 0 0 0 3.0688 0.3320 0.0630 C 0 0 0 0 0 0 3.8558 -0.5670 0.8163 C 0 0 0 0 0 0 5.2596 -0.4533 0.8219 C 0 0 0 0 0 0 5.8878 0.5645 0.0794 C 0 0 0 0 0 0 5.1088 1.4687 -0.6673 C 0 0 0 0 0 0 3.7047 1.3547 -0.6727 C 0 0 0 0 0 0 -1.5941 3.5899 -0.5603 H 0 0 0 0 0 0 -2.8800 4.3533 0.3655 H 0 0 0 0 0 0 -1.6643 3.4034 1.2104 H 0 0 0 0 0 0 -0.4324 1.7022 0.1641 H 0 0 0 0 0 0 -3.4572 -2.2076 -0.1991 H 0 0 0 0 0 0 -5.5313 -1.5393 0.6889 H 0 0 0 0 0 0 -6.6544 -0.4801 -0.1554 H 0 0 0 0 0 0 -5.4871 -1.4107 -1.0869 H 0 0 0 0 0 0 0.7276 -3.9637 -0.2154 H 0 0 0 0 0 0 1.3012 1.1573 -0.1179 H 0 0 0 0 0 0 3.3871 -1.3514 1.3927 H 0 0 0 0 0 0 5.8519 -1.1498 1.3969 H 0 0 0 0 0 0 6.9651 0.6503 0.0827 H 0 0 0 0 0 0 5.5885 2.2500 -1.2384 H 0 0 0 0 0 0 3.1260 2.0561 -1.2553 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC00116727 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -92.0692 > 4.22967e-05 > 1 $$$$ ZINC03815406 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -3.3987 -2.8725 -0.5981 C 0 0 0 0 0 0 -2.0206 -2.5903 -0.5182 C 0 0 0 0 0 0 -1.5756 -1.3142 -0.1108 C 0 0 0 0 0 0 -2.5294 -0.3285 0.2309 C 0 0 0 0 0 0 -3.9067 -0.6098 0.1506 C 0 0 0 0 0 0 -4.3422 -1.8818 -0.2646 C 0 0 0 0 0 0 -5.2604 0.8075 0.6375 Br 0 0 0 0 0 0 -0.2490 -1.0811 -0.0268 N 0 0 0 0 0 0 0.5687 -0.0526 -0.3420 C 0 0 0 0 0 0 1.9634 -0.1404 -0.1444 C 0 0 0 0 0 0 2.6051 -1.2718 0.4105 C 0 0 0 0 0 0 4.0035 -1.2721 0.5706 C 0 0 0 0 0 0 4.7702 -0.1502 0.1834 C 0 0 0 0 0 0 4.1106 0.9707 -0.3637 C 0 0 0 0 0 0 2.7186 0.9930 -0.5310 C 0 0 0 0 0 0 2.1300 2.0782 -1.0507 N 0 0 0 0 0 0 0.8111 2.0502 -1.1853 C 0 0 0 0 0 0 0.0076 1.0472 -0.8598 N 0 0 0 0 0 0 6.2368 -0.1457 0.3487 N 0 3 0 0 0 0 6.7672 -1.1431 0.8266 O 0 0 0 0 0 0 6.8535 0.8554 -0.0012 O 0 5 0 0 0 0 -3.7327 -3.8489 -0.9172 H 0 0 0 0 0 0 -1.3129 -3.3625 -0.7832 H 0 0 0 0 0 0 -2.2140 0.6525 0.5542 H 0 0 0 0 0 0 -5.4000 -2.0926 -0.3249 H 0 0 0 0 0 0 0.2769 -1.9185 0.1478 H 0 0 0 0 0 0 2.0439 -2.1382 0.7249 H 0 0 0 0 0 0 4.4971 -2.1365 0.9966 H 0 0 0 0 0 0 4.6820 1.8369 -0.6616 H 0 0 0 0 0 0 0.3451 2.9304 -1.6033 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > egfr_clustered_3D_MM.sdf > ZINC03815406 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -93.3817 > 9.88217e-05 > 1 $$$$ ZINC00020363 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 5.4144 -3.0268 0.2521 C 0 0 0 0 0 0 4.2078 -2.3083 -0.1491 N 0 0 0 0 0 0 3.1610 -3.1492 -0.7308 C 0 0 0 0 0 0 4.0509 -0.9761 0.0266 C 0 0 0 0 0 0 5.1229 -0.1570 0.4389 C 0 0 0 0 0 0 4.9060 1.2243 0.6127 C 0 0 0 0 0 0 3.6278 1.7611 0.3725 C 0 0 0 0 0 0 2.6149 0.8547 -0.0436 C 0 0 0 0 0 0 2.8225 -0.4746 -0.2089 N 0 0 0 0 0 0 1.3530 1.4388 -0.2723 C 0 0 0 0 0 0 1.1154 2.7514 -0.1010 N 0 0 0 0 0 0 2.1434 3.4970 0.2910 C 0 0 0 0 0 0 3.3822 3.0746 0.5340 N 0 0 0 0 0 0 0.3469 0.6312 -0.6605 N 0 0 0 0 0 0 -0.9988 0.6680 -0.6283 C 0 0 0 0 0 0 -1.7162 1.8128 -1.0402 C 0 0 0 0 0 0 -3.1246 1.8205 -1.0113 C 0 0 0 0 0 0 -3.8266 0.6803 -0.5754 C 0 0 0 0 0 0 -3.1180 -0.4665 -0.1715 C 0 0 0 0 0 0 -1.7096 -0.4737 -0.2008 C 0 0 0 0 0 0 -4.1225 -2.1050 0.4487 Br 0 0 0 0 0 0 5.6957 -2.7638 1.2726 H 0 0 0 0 0 0 5.2812 -4.1087 0.2262 H 0 0 0 0 0 0 6.2434 -2.7756 -0.4105 H 0 0 0 0 0 0 2.7666 -2.6938 -1.6405 H 0 0 0 0 0 0 3.5205 -4.1432 -0.9972 H 0 0 0 0 0 0 2.3361 -3.2630 -0.0265 H 0 0 0 0 0 0 6.1052 -0.5619 0.6177 H 0 0 0 0 0 0 5.7068 1.8753 0.9275 H 0 0 0 0 0 0 1.9540 4.5518 0.4259 H 0 0 0 0 0 0 0.7577 -0.2976 -0.6705 H 0 0 0 0 0 0 -1.1894 2.6925 -1.3817 H 0 0 0 0 0 0 -3.6637 2.7022 -1.3249 H 0 0 0 0 0 0 -4.9065 0.6810 -0.5513 H 0 0 0 0 0 0 -1.1859 -1.3638 0.1144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC00020363 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -76.2132 > 7.85268e-05 > 1 $$$$ ZINC02391785 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 7.0895 -1.2239 -0.1938 C 0 0 0 0 0 0 6.1777 -0.1088 -0.3945 N 0 0 0 0 0 0 4.8471 -0.1009 -0.1796 C 0 0 0 0 0 0 4.1661 -1.2123 0.3444 C 0 0 0 0 0 0 2.7678 -1.1900 0.5169 C 0 0 0 0 0 0 2.0471 -0.0241 0.1584 C 0 0 0 0 0 0 2.7241 1.1005 -0.3629 C 0 0 0 0 0 0 4.1207 1.0620 -0.5167 C 0 0 0 0 0 0 4.7752 2.1428 -0.9592 N 0 0 0 0 0 0 0.6525 -0.0693 0.3509 C 0 0 0 0 0 0 0.0535 -1.1603 0.8445 N 0 0 0 0 0 0 0.8225 -2.1968 1.1470 C 0 0 0 0 0 0 2.1392 -2.2674 1.0119 N 0 0 0 0 0 0 -0.1310 0.9925 0.0586 N 0 0 0 0 0 0 -1.4466 1.2743 0.1633 C 0 0 0 0 0 0 -1.8373 2.5591 0.5978 C 0 0 0 0 0 0 -3.2024 2.8925 0.6998 C 0 0 0 0 0 0 -4.1872 1.9446 0.3613 C 0 0 0 0 0 0 -3.8060 0.6644 -0.0812 C 0 0 0 0 0 0 -2.4415 0.3320 -0.1836 C 0 0 0 0 0 0 -5.2192 -0.6910 -0.5752 Br 0 0 0 0 0 0 7.1091 -1.5219 0.8554 H 0 0 0 0 0 0 6.7869 -2.0835 -0.7935 H 0 0 0 0 0 0 8.1022 -0.9447 -0.4863 H 0 0 0 0 0 0 6.4503 0.5918 -1.0724 H 0 0 0 0 0 0 4.6946 -2.1100 0.6146 H 0 0 0 0 0 0 2.1836 1.9891 -0.6444 H 0 0 0 0 0 0 4.2788 3.0200 -0.9594 H 0 0 0 0 0 0 5.7086 2.2223 -0.5796 H 0 0 0 0 0 0 0.3264 -3.0698 1.5449 H 0 0 0 0 0 0 0.4249 1.8100 -0.1166 H 0 0 0 0 0 0 -1.0970 3.2986 0.8670 H 0 0 0 0 0 0 -3.4947 3.8752 1.0397 H 0 0 0 0 0 0 -5.2353 2.1946 0.4383 H 0 0 0 0 0 0 -2.1676 -0.6543 -0.5279 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC02391785 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -125.203 > 0.000121879 > 1 $$$$ ZINC03815357 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -2.6199 -3.2451 -0.5475 C 0 0 0 0 0 0 -1.2619 -2.8798 -0.4620 C 0 0 0 0 0 0 -0.8978 -1.5595 -0.1209 C 0 0 0 0 0 0 -1.9118 -0.6130 0.1490 C 0 0 0 0 0 0 -3.2693 -0.9773 0.0631 C 0 0 0 0 0 0 -3.6245 -2.2937 -0.2859 C 0 0 0 0 0 0 -4.7934 0.4690 0.4671 I 0 0 0 0 0 0 0.4111 -1.2461 -0.0277 N 0 0 0 0 0 0 1.1769 -0.1909 -0.3819 C 0 0 0 0 0 0 2.5705 -0.1920 -0.1574 C 0 0 0 0 0 0 3.2616 -1.2574 0.4648 C 0 0 0 0 0 0 4.6546 -1.1732 0.6476 C 0 0 0 0 0 0 5.3670 -0.0318 0.2165 C 0 0 0 0 0 0 4.6586 1.0226 -0.3977 C 0 0 0 0 0 0 3.2709 0.9603 -0.5888 C 0 0 0 0 0 0 2.6350 1.9845 -1.1727 N 0 0 0 0 0 0 1.3224 1.8773 -1.3275 C 0 0 0 0 0 0 0.5679 0.8498 -0.9642 N 0 0 0 0 0 0 6.8278 0.0613 0.4054 N 0 3 0 0 0 0 7.4019 -0.8804 0.9422 O 0 0 0 0 0 0 7.3963 1.0760 0.0153 O 0 5 0 0 0 0 -2.8916 -4.2554 -0.8158 H 0 0 0 0 0 0 -0.5068 -3.6235 -0.6712 H 0 0 0 0 0 0 -1.6568 0.4007 0.4209 H 0 0 0 0 0 0 -4.6668 -2.5701 -0.3517 H 0 0 0 0 0 0 0.9778 -2.0429 0.1998 H 0 0 0 0 0 0 2.7418 -2.1365 0.8135 H 0 0 0 0 0 0 5.1856 -1.9871 1.1251 H 0 0 0 0 0 0 5.1881 1.9027 -0.7300 H 0 0 0 0 0 0 0.8177 2.7086 -1.7974 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > egfr_clustered_3D_MM.sdf > ZINC03815357 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -94.681 > 7.65752e-05 > 1 $$$$ ZINC03815080 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -6.4466 1.1955 0.6064 C 0 0 0 0 0 0 -4.9955 1.2704 0.4472 N 0 0 0 0 0 0 -4.4214 2.6029 0.6405 C 0 0 0 0 0 0 -4.2316 0.1875 0.1642 C 0 0 0 0 0 0 -4.7909 -1.0893 -0.0865 C 0 0 0 0 0 0 -4.0511 -2.1751 -0.3682 N 0 0 0 0 0 0 -2.7121 -2.0085 -0.4053 C 0 0 0 0 0 0 -2.1521 -0.7165 -0.1491 C 0 0 0 0 0 0 -2.9010 0.3750 0.1305 N 0 0 0 0 0 0 -0.7480 -0.6637 -0.2134 C 0 0 0 0 0 0 0.0305 -1.7083 -0.4990 N 0 0 0 0 0 0 -0.6196 -2.8535 -0.7177 C 0 0 0 0 0 0 -1.9379 -3.0631 -0.6859 N 0 0 0 0 0 0 -0.1510 0.5254 0.0129 N 0 0 0 0 0 0 1.0669 1.0628 -0.1976 C 0 0 0 0 0 0 1.1526 2.3841 -0.6856 C 0 0 0 0 0 0 2.4089 2.9834 -0.9036 C 0 0 0 0 0 0 3.5893 2.2665 -0.6285 C 0 0 0 0 0 0 3.5120 0.9517 -0.1329 C 0 0 0 0 0 0 2.2561 0.3534 0.0850 C 0 0 0 0 0 0 5.2057 -0.0721 0.2699 Br 0 0 0 0 0 0 -6.7142 0.4387 1.3453 H 0 0 0 0 0 0 -6.8800 2.1376 0.9436 H 0 0 0 0 0 0 -6.9219 0.9356 -0.3405 H 0 0 0 0 0 0 -3.7881 2.8718 -0.2061 H 0 0 0 0 0 0 -5.1786 3.3811 0.7379 H 0 0 0 0 0 0 -3.8053 2.6209 1.5406 H 0 0 0 0 0 0 -5.8564 -1.2567 -0.0677 H 0 0 0 0 0 0 -0.0059 -3.7125 -0.9480 H 0 0 0 0 0 0 -0.8926 1.2019 0.1477 H 0 0 0 0 0 0 0.2569 2.9479 -0.9042 H 0 0 0 0 0 0 2.4669 3.9932 -1.2824 H 0 0 0 0 0 0 4.5552 2.7209 -0.7938 H 0 0 0 0 0 0 2.2172 -0.6541 0.4714 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 34 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815080 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -42.6931 > 7.03421e-05 > 1 $$$$ ZINC03813428 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.1528 2.4361 -0.2119 C 0 0 0 0 0 0 -1.7073 1.9757 -0.4594 C 0 0 0 0 0 0 -1.3299 0.8031 0.4687 C 0 0 1 0 0 0 -2.3151 -0.3645 0.2894 C 0 0 0 0 0 0 -3.7656 0.0860 0.5414 C 0 0 1 0 0 0 -4.1451 1.2712 -0.3683 C 0 0 0 0 0 0 -4.7260 -1.0552 0.3991 N 0 3 0 0 0 0 -5.3443 -1.4016 1.3985 O 0 0 0 0 0 0 -4.8397 -1.5733 -0.7064 O 0 5 0 0 0 0 0.0055 0.3133 0.1530 N 0 0 2 0 0 0 1.0665 0.7442 1.0588 C 0 0 1 0 0 0 2.3750 -0.0569 0.8584 C 0 0 1 0 0 0 2.2014 -1.5872 0.9575 C 0 0 0 0 0 0 4.2242 -1.9708 -0.3575 C 0 0 2 0 0 0 4.3821 -0.4514 -0.6077 C 0 0 0 0 0 0 3.0587 0.3212 -0.4646 C 0 0 2 0 0 0 3.2810 1.7671 -0.4864 N 0 0 1 0 0 0 2.0120 2.4720 -0.3993 C 0 0 0 0 0 0 1.3645 2.1597 0.8708 N 0 0 1 0 0 0 3.5684 -2.6462 -1.4498 N 0 0 0 0 0 0 3.4970 -2.2709 0.8670 N 0 0 1 0 0 0 -3.4111 3.2386 -0.9040 H 0 0 0 0 0 0 -3.2361 2.8566 0.7913 H 0 0 0 0 0 0 -1.6006 1.6777 -1.5039 H 0 0 0 0 0 0 -1.0353 2.8207 -0.3120 H 0 0 0 0 0 0 -1.3713 1.1282 1.5103 H 0 0 0 0 0 0 -2.0644 -1.1764 0.9736 H 0 0 0 0 0 0 -2.2349 -0.7764 -0.7180 H 0 0 0 0 0 0 -3.8628 0.3941 1.5833 H 0 0 0 0 0 0 -4.1631 0.9428 -1.4088 H 0 0 0 0 0 0 -5.1568 1.6055 -0.1357 H 0 0 0 0 0 0 0.2605 0.4202 -0.8196 H 0 0 0 0 0 0 0.7283 0.5919 2.0855 H 0 0 0 0 0 0 3.0394 0.2360 1.6740 H 0 0 0 0 0 0 1.7300 -1.8457 1.9061 H 0 0 0 0 0 0 1.5324 -1.9451 0.1744 H 0 0 0 0 0 0 5.2198 -2.4109 -0.2724 H 0 0 0 0 0 0 5.1072 -0.0598 0.1069 H 0 0 0 0 0 0 4.8151 -0.2763 -1.5940 H 0 0 0 0 0 0 2.4110 0.0477 -1.2982 H 0 0 0 0 0 0 3.8662 2.0444 0.2890 H 0 0 0 0 0 0 2.1989 3.5458 -0.4520 H 0 0 0 0 0 0 1.3699 2.2181 -1.2447 H 0 0 0 0 0 0 0.5315 2.7179 0.9977 H 0 0 0 0 0 0 3.5044 -3.6281 -1.2210 H 0 0 0 0 0 0 2.6174 -2.3224 -1.5280 H 0 0 0 0 0 0 4.0671 -1.9856 1.6547 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 21 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 21 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 M CHG 2 7 1 9 -1 M END > egfr_clustered_3D_MM.sdf > ZINC03813428 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_10_4_2_26 > 5_R_7_4_6_29 > 11_R_19_10_12_33 > 12_S_11_16_13_34 > 14_R_21_20_15_37 > 16_S_17_12_15_40 > 25.2539 > 8.92155e-05 > 1 $$$$ ZINC03815079 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -6.4281 -1.2351 -0.4051 C 0 0 0 0 0 0 -4.9676 -1.2829 -0.4145 N 0 0 0 0 0 0 -4.3767 -2.5772 -0.7467 C 0 0 0 0 0 0 -4.1947 -0.1662 -0.1359 C 0 0 0 0 0 0 -4.8382 0.9692 0.1190 N 0 0 0 0 0 0 -4.0895 2.0570 0.3908 C 0 0 0 0 0 0 -2.6837 2.0228 0.4113 C 0 0 0 0 0 0 -2.1210 0.7544 0.1206 C 0 0 0 0 0 0 -2.8770 -0.3335 -0.1476 N 0 0 0 0 0 0 -0.7151 0.7065 0.1376 C 0 0 0 0 0 0 0.0471 1.7788 0.4205 N 0 0 0 0 0 0 -0.5939 2.9166 0.6770 C 0 0 0 0 0 0 -1.9148 3.0967 0.6863 N 0 0 0 0 0 0 -0.1314 -0.4776 -0.1236 N 0 0 0 0 0 0 1.0602 -1.0520 0.1266 C 0 0 0 0 0 0 1.0921 -2.3897 0.5742 C 0 0 0 0 0 0 2.3228 -3.0246 0.8336 C 0 0 0 0 0 0 3.5306 -2.3264 0.6414 C 0 0 0 0 0 0 3.5065 -0.9947 0.1871 C 0 0 0 0 0 0 2.2762 -0.3608 -0.0725 C 0 0 0 0 0 0 5.2396 0.0031 -0.0955 Br 0 0 0 0 0 0 -6.7841 -0.5491 -1.1746 H 0 0 0 0 0 0 -6.7855 -0.8709 0.5589 H 0 0 0 0 0 0 -6.8851 -2.2083 -0.5827 H 0 0 0 0 0 0 -3.7052 -2.4746 -1.6001 H 0 0 0 0 0 0 -3.7940 -2.9489 0.0968 H 0 0 0 0 0 0 -5.1225 -3.3303 -0.9996 H 0 0 0 0 0 0 -4.6204 2.9737 0.5983 H 0 0 0 0 0 0 0.0171 3.7788 0.9009 H 0 0 0 0 0 0 -0.9107 -1.1176 -0.2540 H 0 0 0 0 0 0 0.1743 -2.9393 0.7281 H 0 0 0 0 0 0 2.3400 -4.0474 1.1803 H 0 0 0 0 0 0 4.4770 -2.8083 0.8388 H 0 0 0 0 0 0 2.2777 0.6594 -0.4263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 34 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815079 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -113.914 > 9.02557e-05 > 1 $$$$ ZINC00118594 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 4.2028 -2.3845 -0.4547 C 0 0 0 0 0 0 5.3852 -1.7631 -0.0140 C 0 0 0 0 0 0 5.3559 -0.4181 0.3996 C 0 0 0 0 0 0 4.1594 0.3240 0.3837 C 0 0 0 0 0 0 2.9714 -0.3100 -0.0558 C 0 0 0 0 0 0 2.9948 -1.6615 -0.4781 C 0 0 0 0 0 0 1.8068 0.4852 -0.0458 C 0 0 0 0 0 0 1.8382 1.7639 0.3527 N 0 0 0 0 0 0 3.0076 2.2521 0.7428 C 0 0 0 0 0 0 4.1631 1.6041 0.7806 N 0 0 0 0 0 0 0.6126 -0.0216 -0.4248 N 0 0 0 0 0 0 -0.6542 0.4384 -0.4800 C 0 0 0 0 0 0 -0.9517 1.7264 -0.9767 C 0 0 0 0 0 0 -2.2843 2.1757 -1.0400 C 0 0 0 0 0 0 -3.3316 1.3358 -0.6151 C 0 0 0 0 0 0 -3.0489 0.0408 -0.1297 C 0 0 0 0 0 0 -1.7097 -0.3996 -0.0647 C 0 0 0 0 0 0 -4.1659 -0.8806 0.3359 C 0 0 0 0 0 0 -5.3493 -0.4928 -0.1413 F 0 0 0 0 0 0 -3.9335 -2.1270 -0.0776 F 0 0 0 0 0 0 -4.2161 -0.8734 1.6670 F 0 0 0 0 0 0 4.2252 -3.4174 -0.7778 H 0 0 0 0 0 0 6.3140 -2.3152 0.0046 H 0 0 0 0 0 0 6.2581 0.0685 0.7367 H 0 0 0 0 0 0 2.1020 -2.1548 -0.8291 H 0 0 0 0 0 0 3.0191 3.2835 1.0630 H 0 0 0 0 0 0 0.6702 -1.0210 -0.5080 H 0 0 0 0 0 0 -0.1567 2.3803 -1.3069 H 0 0 0 0 0 0 -2.5001 3.1661 -1.4133 H 0 0 0 0 0 0 -4.3528 1.6856 -0.6608 H 0 0 0 0 0 0 -1.5093 -1.3887 0.3195 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC00118594 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -82.9875 > 0.000127249 > 1 $$$$ ZINC03815027 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.7826 2.4834 -1.1244 C 0 0 0 0 0 0 5.2235 1.1891 -0.6069 N 0 0 0 0 0 0 6.6758 1.0464 -0.5132 C 0 0 0 0 0 0 4.3662 0.1930 -0.2674 C 0 0 0 0 0 0 2.9898 0.4313 -0.0927 C 0 0 0 0 0 0 2.1404 -0.6347 0.2631 C 0 0 0 0 0 0 2.6701 -1.9112 0.4208 C 0 0 0 0 0 0 3.9805 -2.1528 0.2601 N 0 0 0 0 0 0 4.7954 -1.1374 -0.0695 C 0 0 0 0 0 0 1.8855 -2.9437 0.7411 N 0 0 0 0 0 0 0.5957 -2.6956 0.8927 C 0 0 0 0 0 0 -0.0087 -1.5259 0.7702 N 0 0 0 0 0 0 0.7586 -0.4806 0.4603 C 0 0 0 0 0 0 0.1476 0.7214 0.3542 N 0 0 0 0 0 0 -1.1294 1.1534 0.4264 C 0 0 0 0 0 0 -1.4037 2.3686 1.0902 C 0 0 0 0 0 0 -2.7231 2.8572 1.1655 C 0 0 0 0 0 0 -3.7772 2.1369 0.5714 C 0 0 0 0 0 0 -3.5109 0.9290 -0.0995 C 0 0 0 0 0 0 -2.1921 0.4414 -0.1751 C 0 0 0 0 0 0 -5.0219 -0.0986 -0.9592 Br 0 0 0 0 0 0 4.4198 3.1177 -0.3146 H 0 0 0 0 0 0 5.5892 3.0174 -1.6291 H 0 0 0 0 0 0 3.9819 2.3612 -1.8553 H 0 0 0 0 0 0 7.0588 0.4574 -1.3480 H 0 0 0 0 0 0 7.1828 2.0124 -0.5272 H 0 0 0 0 0 0 6.9636 0.5543 0.4170 H 0 0 0 0 0 0 2.5898 1.4225 -0.2272 H 0 0 0 0 0 0 5.8310 -1.4162 -0.1906 H 0 0 0 0 0 0 -0.0308 -3.5377 1.1473 H 0 0 0 0 0 0 0.8024 1.4807 0.4072 H 0 0 0 0 0 0 -0.6100 2.9336 1.5573 H 0 0 0 0 0 0 -2.9275 3.7840 1.6812 H 0 0 0 0 0 0 -4.7908 2.5065 0.6270 H 0 0 0 0 0 0 -2.0064 -0.4867 -0.6955 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 13 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815027 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -135.855 > 5.78235e-05 > 1 $$$$ ZINC03813434 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -6.1126 1.1885 -1.1427 C 0 0 0 0 0 0 -4.6901 0.8531 -1.2356 N 0 0 0 0 0 0 -4.1593 1.5548 -2.4024 C 0 0 0 0 0 0 -3.9772 1.1883 0.0057 C 0 0 2 0 0 0 -2.4620 0.8715 -0.0522 C 0 0 0 0 0 0 -2.2027 -0.6436 -0.0855 C 0 0 2 0 0 0 -2.8981 -1.3246 1.1022 C 0 0 1 0 0 0 -4.3959 -0.9861 1.0963 C 0 0 0 0 0 0 -2.6804 -2.7614 1.0296 N 0 0 2 0 0 0 -1.2618 -3.1078 1.0165 C 0 0 0 0 0 0 -0.6273 -2.5038 -0.1501 N 0 0 1 0 0 0 -0.7197 -1.0535 -0.2058 C 0 0 2 0 0 0 0.1304 -0.5112 0.8460 N 0 0 1 0 0 0 0.9101 0.6427 0.4172 C 0 0 1 0 0 0 1.3272 1.4294 1.6739 C 0 0 0 0 0 0 2.2247 2.6253 1.3149 C 0 0 0 0 0 0 3.4601 2.1761 0.5185 C 0 0 0 0 0 0 3.0463 1.3857 -0.7322 C 0 0 2 0 0 0 2.1566 0.1859 -0.3717 C 0 0 0 0 0 0 4.6812 0.7346 -1.6610 Br 0 0 0 0 0 0 -4.5937 0.4677 1.1277 N 0 0 1 0 0 0 -6.2600 2.2488 -0.9335 H 0 0 0 0 0 0 -6.6314 0.9481 -2.0714 H 0 0 0 0 0 0 -6.6085 0.6193 -0.3557 H 0 0 0 0 0 0 -3.1522 1.2210 -2.6485 H 0 0 0 0 0 0 -4.7677 1.3509 -3.2847 H 0 0 0 0 0 0 -4.1412 2.6346 -2.2473 H 0 0 0 0 0 0 -4.0920 2.2621 0.1702 H 0 0 0 0 0 0 -1.9711 1.3636 -0.8893 H 0 0 0 0 0 0 -1.9917 1.2927 0.8360 H 0 0 0 0 0 0 -2.6882 -1.0110 -0.9922 H 0 0 0 0 0 0 -2.4624 -0.9515 2.0297 H 0 0 0 0 0 0 -4.8735 -1.4081 0.2105 H 0 0 0 0 0 0 -4.8842 -1.4467 1.9559 H 0 0 0 0 0 0 -3.1081 -3.1135 0.1782 H 0 0 0 0 0 0 -1.1392 -4.1908 0.9667 H 0 0 0 0 0 0 -0.7695 -2.7781 1.9335 H 0 0 0 0 0 0 0.3506 -2.7628 -0.1702 H 0 0 0 0 0 0 -0.3468 -0.7533 -1.1865 H 0 0 0 0 0 0 -0.4675 -0.2588 1.6202 H 0 0 0 0 0 0 0.2993 1.2938 -0.2096 H 0 0 0 0 0 0 1.8647 0.7741 2.3620 H 0 0 0 0 0 0 0.4464 1.7861 2.2093 H 0 0 0 0 0 0 1.6554 3.3495 0.7310 H 0 0 0 0 0 0 2.5381 3.1404 2.2237 H 0 0 0 0 0 0 4.0603 3.0412 0.2339 H 0 0 0 0 0 0 4.0961 1.5545 1.1508 H 0 0 0 0 0 0 2.5229 2.0383 -1.4321 H 0 0 0 0 0 0 2.7310 -0.5246 0.2249 H 0 0 0 0 0 0 1.8729 -0.3396 -1.2837 H 0 0 0 0 0 0 -4.2066 0.8204 1.9961 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 32 1 0 0 0 8 21 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 21 51 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03813434 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 4_R_2_21_5_28 > 6_R_12_7_5_31 > 7_S_9_8_6_32 > 12_S_11_13_6_39 > 14_S_13_19_15_41 > 18_R_20_19_17_48 > -23.4859 > 9.00643e-05 > 1 $$$$ ZINC03815393 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -4.3079 -2.3108 -0.6126 C 0 0 0 0 0 0 -2.9105 -2.1408 -0.5575 C 0 0 0 0 0 0 -2.3562 -0.9441 -0.0547 C 0 0 0 0 0 0 -3.2200 0.0749 0.4072 C 0 0 0 0 0 0 -4.6172 -0.0940 0.3521 C 0 0 0 0 0 0 -5.1618 -1.2872 -0.1587 C 0 0 0 0 0 0 -5.6635 1.1569 0.9151 Cl 0 0 0 0 0 0 -1.0136 -0.8201 0.0027 N 0 0 0 0 0 0 -0.1267 0.1679 -0.2489 C 0 0 0 0 0 0 1.2617 -0.0434 -0.1088 C 0 0 0 0 0 0 1.8275 -1.2660 0.3213 C 0 0 0 0 0 0 3.2254 -1.3872 0.4318 C 0 0 0 0 0 0 4.0671 -0.2965 0.1186 C 0 0 0 0 0 0 3.4830 0.9164 -0.3040 C 0 0 0 0 0 0 2.0930 1.0597 -0.4200 C 0 0 0 0 0 0 1.5776 2.2292 -0.8210 N 0 0 0 0 0 0 0.2574 2.3139 -0.9114 C 0 0 0 0 0 0 -0.6133 1.3497 -0.6477 N 0 0 0 0 0 0 5.5335 -0.4186 0.2323 N 0 3 0 0 0 0 5.9967 -1.4927 0.6015 O 0 0 0 0 0 0 6.2173 0.5603 -0.0491 O 0 5 0 0 0 0 -4.7258 -3.2262 -1.0049 H 0 0 0 0 0 0 -2.2728 -2.9363 -0.9152 H 0 0 0 0 0 0 -2.8180 0.9953 0.8044 H 0 0 0 0 0 0 -6.2339 -1.4141 -0.2003 H 0 0 0 0 0 0 -0.5508 -1.7074 0.0842 H 0 0 0 0 0 0 1.2086 -2.1121 0.5774 H 0 0 0 0 0 0 3.6609 -2.3218 0.7623 H 0 0 0 0 0 0 4.1124 1.7600 -0.5442 H 0 0 0 0 0 0 -0.1492 3.2612 -1.2335 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > egfr_clustered_3D_MM.sdf > ZINC03815393 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -93.5315 > 0.000111918 > 1 $$$$ ZINC03815187 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 6.8612 -1.0354 1.1240 C 0 0 0 0 0 0 6.1339 -0.0346 0.3474 N 0 0 0 0 0 0 6.9826 0.9902 -0.2561 C 0 0 0 0 0 0 4.7827 -0.0484 0.2039 C 0 0 0 0 0 0 4.0317 -1.2049 0.5115 C 0 0 0 0 0 0 2.6321 -1.2186 0.3607 C 0 0 0 0 0 0 1.9595 -0.0657 -0.1044 C 0 0 0 0 0 0 2.6918 1.1056 -0.4113 C 0 0 0 0 0 0 4.0918 1.0938 -0.2550 C 0 0 0 0 0 0 2.0742 2.2163 -0.8457 N 0 0 0 0 0 0 0.7555 2.1695 -0.9716 C 0 0 0 0 0 0 -0.0263 1.1297 -0.7163 N 0 0 0 0 0 0 0.5627 0.0072 -0.2847 C 0 0 0 0 0 0 -0.2299 -1.0598 -0.0412 N 0 0 0 0 0 0 -1.5492 -1.3221 -0.1484 C 0 0 0 0 0 0 -1.9578 -2.5776 -0.6473 C 0 0 0 0 0 0 -3.3274 -2.8906 -0.7541 C 0 0 0 0 0 0 -4.2986 -1.9518 -0.3561 C 0 0 0 0 0 0 -3.8993 -0.7011 0.1504 C 0 0 0 0 0 0 -2.5304 -0.3891 0.2575 C 0 0 0 0 0 0 -5.2932 0.6406 0.7295 Br 0 0 0 0 0 0 6.9608 -1.9608 0.5555 H 0 0 0 0 0 0 7.8622 -0.6954 1.3925 H 0 0 0 0 0 0 6.3398 -1.2565 2.0564 H 0 0 0 0 0 0 6.9354 1.9131 0.3231 H 0 0 0 0 0 0 8.0262 0.6780 -0.3097 H 0 0 0 0 0 0 6.6620 1.2069 -1.2761 H 0 0 0 0 0 0 4.5199 -2.1035 0.8599 H 0 0 0 0 0 0 2.0940 -2.1182 0.6127 H 0 0 0 0 0 0 4.6148 2.0051 -0.4882 H 0 0 0 0 0 0 0.2684 3.0684 -1.3199 H 0 0 0 0 0 0 0.3225 -1.8905 0.0738 H 0 0 0 0 0 0 -1.2278 -3.3092 -0.9625 H 0 0 0 0 0 0 -3.6333 -3.8506 -1.1432 H 0 0 0 0 0 0 -5.3500 -2.1862 -0.4366 H 0 0 0 0 0 0 -2.2422 0.5744 0.6509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815187 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -85.2046 > 8.91939e-05 > 1 $$$$ ZINC03815190 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 8.4029 -0.3258 0.7322 C 0 0 0 0 0 0 6.9457 -0.7931 0.7506 C 0 0 0 0 0 0 6.0543 0.2292 0.2266 N 0 0 0 0 0 0 4.7147 0.1525 0.0989 C 0 0 0 0 0 0 4.0014 -1.0014 0.4834 C 0 0 0 0 0 0 2.6019 -1.0540 0.3382 C 0 0 0 0 0 0 1.9031 0.0532 -0.1979 C 0 0 0 0 0 0 2.6076 1.2199 -0.5818 C 0 0 0 0 0 0 4.0098 1.2498 -0.4283 C 0 0 0 0 0 0 1.9649 2.2860 -1.0853 N 0 0 0 0 0 0 0.6473 2.2009 -1.2041 C 0 0 0 0 0 0 -0.1101 1.1623 -0.8796 N 0 0 0 0 0 0 0.5046 0.0833 -0.3782 C 0 0 0 0 0 0 -0.2634 -0.9832 -0.0642 N 0 0 0 0 0 0 -1.5763 -1.2820 -0.1517 C 0 0 0 0 0 0 -1.9561 -2.5766 -0.5664 C 0 0 0 0 0 0 -3.3182 -2.9272 -0.6501 C 0 0 0 0 0 0 -4.3106 -1.9868 -0.3130 C 0 0 0 0 0 0 -3.9400 -0.6968 0.1097 C 0 0 0 0 0 0 -2.5787 -0.3472 0.1938 C 0 0 0 0 0 0 -5.3642 0.6479 0.6018 Br 0 0 0 0 0 0 8.5431 0.5658 1.3443 H 0 0 0 0 0 0 9.0599 -1.1012 1.1273 H 0 0 0 0 0 0 8.7358 -0.0990 -0.2812 H 0 0 0 0 0 0 6.8422 -1.7017 0.1553 H 0 0 0 0 0 0 6.6504 -1.0403 1.7716 H 0 0 0 0 0 0 6.4992 1.0879 -0.0651 H 0 0 0 0 0 0 4.5174 -1.8567 0.8962 H 0 0 0 0 0 0 2.0838 -1.9462 0.6510 H 0 0 0 0 0 0 4.5224 2.1483 -0.7295 H 0 0 0 0 0 0 0.1391 3.0639 -1.6083 H 0 0 0 0 0 0 0.3079 -1.7918 0.1042 H 0 0 0 0 0 0 -1.2096 -3.3105 -0.8340 H 0 0 0 0 0 0 -3.6021 -3.9174 -0.9749 H 0 0 0 0 0 0 -5.3564 -2.2500 -0.3761 H 0 0 0 0 0 0 -2.3126 0.6465 0.5228 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815190 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -82.3549 > 6.9327e-05 > 1 $$$$ ZINC00600292 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.1363 3.1259 -0.9891 C 0 0 0 0 0 0 4.7638 1.8880 -0.6919 O 0 0 0 0 0 0 3.9809 0.8163 -0.3206 C 0 0 0 0 0 0 2.5757 0.8908 -0.1649 C 0 0 0 0 0 0 1.8371 -0.2507 0.2197 C 0 0 0 0 0 0 2.4951 -1.4815 0.4423 C 0 0 0 0 0 0 3.8908 -1.5458 0.2882 C 0 0 0 0 0 0 4.6440 -0.4099 -0.0891 C 0 0 0 0 0 0 6.0143 -0.4234 -0.2525 O 0 0 0 0 0 0 6.7120 -1.6398 -0.0332 C 0 0 0 0 0 0 1.8137 -2.5807 0.7970 N 0 0 0 0 0 0 0.4992 -2.4663 0.9261 C 0 0 0 0 0 0 -0.2172 -1.3657 0.7454 N 0 0 0 0 0 0 0.4387 -0.2519 0.3961 C 0 0 0 0 0 0 -0.2908 0.8740 0.2328 N 0 0 0 0 0 0 -1.5974 1.1946 0.3366 C 0 0 0 0 0 0 -1.9546 2.4228 0.9337 C 0 0 0 0 0 0 -3.3090 2.7961 1.0400 C 0 0 0 0 0 0 -4.3161 1.9463 0.5435 C 0 0 0 0 0 0 -3.9678 0.7242 -0.0608 C 0 0 0 0 0 0 -2.6141 0.3518 -0.1674 C 0 0 0 0 0 0 -5.4124 -0.4897 -0.7806 Br 0 0 0 0 0 0 4.8954 3.8491 -1.2870 H 0 0 0 0 0 0 3.4325 3.0286 -1.8169 H 0 0 0 0 0 0 3.6207 3.5312 -0.1176 H 0 0 0 0 0 0 2.0585 1.8166 -0.3471 H 0 0 0 0 0 0 4.3539 -2.5001 0.4698 H 0 0 0 0 0 0 6.5913 -1.9887 0.9932 H 0 0 0 0 0 0 6.3819 -2.4181 -0.7225 H 0 0 0 0 0 0 7.7764 -1.4789 -0.2035 H 0 0 0 0 0 0 -0.0417 -3.3572 1.2094 H 0 0 0 0 0 0 0.3023 1.6836 0.2022 H 0 0 0 0 0 0 -1.1971 3.0862 1.3255 H 0 0 0 0 0 0 -3.5760 3.7340 1.5044 H 0 0 0 0 0 0 -5.3561 2.2273 0.6232 H 0 0 0 0 0 0 -2.3652 -0.5887 -0.6363 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC00600292 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -88.8252 > 6.38342e-05 > 1 $$$$ ZINC03815041 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.9333 -2.2007 -1.3659 C 0 0 0 0 0 0 2.4631 -2.3286 -1.7983 C 0 0 0 0 0 0 1.5024 -2.0106 -0.6364 C 0 0 1 0 0 0 1.7990 -0.6056 -0.0652 C 0 0 0 0 0 0 3.2670 -0.4894 0.3720 C 0 0 1 0 0 0 4.2252 -0.8081 -0.7852 C 0 0 0 0 0 0 3.6140 1.3606 1.0176 Br 0 0 0 0 0 0 0.1399 -2.0974 -1.1473 N 0 0 2 0 0 0 -0.8410 -2.1965 -0.0786 C 0 0 1 0 0 0 -2.0284 -1.2497 -0.3260 C 0 0 2 0 0 0 -1.6466 0.2356 -0.2885 C 0 0 0 0 0 0 -2.8855 1.1249 -0.4875 C 0 0 2 0 0 0 -4.2999 -0.5866 0.5545 C 0 0 0 0 0 0 -3.0745 -1.4838 0.7778 C 0 0 1 0 0 0 -3.4441 -2.8957 0.8193 N 0 0 2 0 0 0 -2.2905 -3.7856 0.9669 C 0 0 0 0 0 0 -1.3556 -3.5544 -0.1283 N 0 0 1 0 0 0 -2.5177 2.5177 -0.3135 N 0 0 1 0 0 0 -3.5563 3.5001 -0.6552 C 0 0 0 0 0 0 -2.9838 4.9129 -0.5275 C 0 0 0 0 0 0 -1.8164 4.8896 -1.3093 O 0 0 0 0 0 0 -3.9085 0.8251 0.5108 N 0 0 2 0 0 0 4.1639 -2.9641 -0.6217 H 0 0 0 0 0 0 4.5885 -2.3917 -2.2165 H 0 0 0 0 0 0 2.2757 -1.6490 -2.6318 H 0 0 0 0 0 0 2.2840 -3.3369 -2.1736 H 0 0 0 0 0 0 1.6406 -2.7645 0.1417 H 0 0 0 0 0 0 1.5846 0.1531 -0.8195 H 0 0 0 0 0 0 1.1572 -0.3829 0.7866 H 0 0 0 0 0 0 3.4569 -1.1598 1.2112 H 0 0 0 0 0 0 5.2592 -0.7516 -0.4425 H 0 0 0 0 0 0 4.1180 -0.0554 -1.5679 H 0 0 0 0 0 0 0.0847 -2.9336 -1.7069 H 0 0 0 0 0 0 -0.4018 -2.0027 0.9026 H 0 0 0 0 0 0 -2.4705 -1.4599 -1.3013 H 0 0 0 0 0 0 -1.1606 0.4641 0.6607 H 0 0 0 0 0 0 -0.9159 0.4476 -1.0700 H 0 0 0 0 0 0 -3.2784 0.9613 -1.4938 H 0 0 0 0 0 0 -4.8009 -0.8619 -0.3747 H 0 0 0 0 0 0 -5.0224 -0.7447 1.3567 H 0 0 0 0 0 0 -2.6279 -1.2150 1.7373 H 0 0 0 0 0 0 -4.0088 -3.1440 0.0139 H 0 0 0 0 0 0 -1.7916 -3.6199 1.9242 H 0 0 0 0 0 0 -2.6114 -4.8286 0.9569 H 0 0 0 0 0 0 -1.8492 -3.7087 -0.9939 H 0 0 0 0 0 0 -2.2006 2.6602 0.6430 H 0 0 0 0 0 0 -3.9098 3.3381 -1.6752 H 0 0 0 0 0 0 -4.4234 3.4006 -0.0008 H 0 0 0 0 0 0 -3.6783 5.6706 -0.8932 H 0 0 0 0 0 0 -2.7354 5.1506 0.5080 H 0 0 0 0 0 0 -1.5187 3.9852 -1.2448 H 0 0 0 0 0 0 -4.7383 1.3756 0.3172 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 18 1 0 0 0 12 22 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815041 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_27 > 5_R_7_4_6_30 > 9_R_17_8_10_34 > 10_R_9_14_11_35 > 12_S_18_22_11_38 > 14_S_15_13_10_41 > -36.8032 > 6.39556e-05 > 1 $$$$ ZINC03815212 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -3.5229 2.8249 0.9791 C 0 0 0 0 0 0 -2.1780 2.4094 0.9200 C 0 0 0 0 0 0 -1.8401 1.1632 0.3496 C 0 0 0 0 0 0 -2.8663 0.3451 -0.1758 C 0 0 0 0 0 0 -4.2106 0.7596 -0.1162 C 0 0 0 0 0 0 -4.5399 1.9995 0.4620 C 0 0 0 0 0 0 -5.6682 -0.4200 -0.8659 Br 0 0 0 0 0 0 -0.5406 0.8027 0.2914 N 0 0 0 0 0 0 0.1456 -0.3468 0.4743 C 0 0 0 0 0 0 1.5472 -0.3939 0.3249 C 0 0 0 0 0 0 2.3333 0.7240 -0.0479 C 0 0 0 0 0 0 3.7360 0.6140 -0.1860 C 0 0 0 0 0 0 4.3463 -0.6399 0.0736 C 0 0 0 0 0 0 3.5548 -1.7487 0.4369 C 0 0 0 0 0 0 2.1583 -1.6474 0.5623 C 0 0 0 0 0 0 1.4351 -2.7206 0.9054 N 0 0 0 0 0 0 0.1220 -2.5633 1.0092 C 0 0 0 0 0 0 -0.5516 -1.4383 0.8120 N 0 0 0 0 0 0 6.0589 -0.8716 0.0023 Cl 0 0 0 0 0 0 4.5098 1.8078 -0.5851 N 0 3 0 0 0 0 4.1564 2.8841 -0.1131 O 0 0 0 0 0 0 5.4107 1.6826 -1.4056 O 0 5 0 0 0 0 -3.7753 3.7769 1.4228 H 0 0 0 0 0 0 -1.4137 3.0560 1.3266 H 0 0 0 0 0 0 -2.6334 -0.6085 -0.6259 H 0 0 0 0 0 0 -5.5727 2.3131 0.5054 H 0 0 0 0 0 0 0.0699 1.6003 0.2781 H 0 0 0 0 0 0 1.8775 1.6814 -0.2486 H 0 0 0 0 0 0 4.0243 -2.7006 0.6307 H 0 0 0 0 0 0 -0.4544 -3.4346 1.2834 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > egfr_clustered_3D_MM.sdf > ZINC03815212 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -68.4638 > 0.000131736 > 1 $$$$ ZINC03815031 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 7.1724 0.1496 -0.5620 C 0 0 0 0 0 0 6.0747 0.9859 -0.2308 O 0 0 0 0 0 0 4.8143 0.4311 -0.1646 C 0 0 0 0 0 0 4.5535 -0.9402 -0.4041 C 0 0 0 0 0 0 3.2359 -1.4341 -0.3179 C 0 0 0 0 0 0 2.9355 -2.7924 -0.5421 C 0 0 0 0 0 0 1.6786 -3.2808 -0.4608 N 0 0 0 0 0 0 0.6608 -2.4644 -0.1662 N 0 0 0 0 0 0 0.8667 -1.1445 0.0603 C 0 0 0 0 0 0 2.1641 -0.5714 0.0014 C 0 0 0 0 0 0 2.4237 0.7978 0.2489 C 0 0 0 0 0 0 3.7464 1.3013 0.1667 C 0 0 0 0 0 0 4.0704 2.6218 0.3962 O 0 0 0 0 0 0 3.0417 3.5279 0.7634 C 0 0 0 0 0 0 -0.2127 -0.3798 0.3263 N 0 0 0 0 0 0 -1.5354 -0.6100 0.4532 C 0 0 0 0 0 0 -2.0241 -1.7225 1.1739 C 0 0 0 0 0 0 -3.4105 -1.9314 1.3099 C 0 0 0 0 0 0 -4.3198 -1.0247 0.7322 C 0 0 0 0 0 0 -3.8397 0.0900 0.0203 C 0 0 0 0 0 0 -2.4531 0.2985 -0.1161 C 0 0 0 0 0 0 -5.1401 1.3972 -0.8033 Br 0 0 0 0 0 0 7.3062 -0.6433 0.1750 H 0 0 0 0 0 0 7.0537 -0.2907 -1.5528 H 0 0 0 0 0 0 8.0855 0.7446 -0.5739 H 0 0 0 0 0 0 5.3422 -1.6311 -0.6529 H 0 0 0 0 0 0 3.7110 -3.5031 -0.7878 H 0 0 0 0 0 0 1.6101 1.4464 0.5162 H 0 0 0 0 0 0 2.5621 3.2301 1.6968 H 0 0 0 0 0 0 3.4735 4.5168 0.9169 H 0 0 0 0 0 0 2.2891 3.6161 -0.0212 H 0 0 0 0 0 0 0.0081 0.5926 0.2090 H 0 0 0 0 0 0 -1.3378 -2.4266 1.6234 H 0 0 0 0 0 0 -3.7733 -2.7893 1.8566 H 0 0 0 0 0 0 -5.3838 -1.1812 0.8329 H 0 0 0 0 0 0 -2.1100 1.1586 -0.6707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815031 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 20.8187 > 9.79102e-05 > 1 $$$$ ZINC03815045 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -4.7650 1.8515 -1.2942 C 0 0 0 0 0 0 -3.2753 1.7366 -1.6564 C 0 0 0 0 0 0 -2.4081 1.4967 -0.4064 C 0 0 1 0 0 0 -2.8954 0.2473 0.3597 C 0 0 0 0 0 0 -4.3840 0.3676 0.7183 C 0 0 1 0 0 0 -5.2496 0.6110 -0.5274 C 0 0 0 0 0 0 -4.9771 -1.3099 1.6095 Br 0 0 0 0 0 0 -1.0276 1.3356 -0.8498 N 0 0 1 0 0 0 -0.0461 1.5621 0.2028 C 0 0 1 0 0 0 1.3498 1.0667 -0.2453 C 0 0 2 0 0 0 1.4565 -0.4732 -0.3365 C 0 0 0 0 0 0 3.8176 -0.4608 0.1613 C 0 0 2 0 0 0 3.7896 1.0766 0.3109 C 0 0 0 0 0 0 2.4021 1.5471 0.7690 C 0 0 1 0 0 0 2.3295 3.0016 0.8895 N 0 0 1 0 0 0 1.0136 3.3795 1.3825 C 0 0 0 0 0 0 0.0161 3.0023 0.3939 N 0 0 1 0 0 0 5.0977 -0.8802 -0.3827 N 0 0 1 0 0 0 5.3347 -2.3311 -0.4125 C 0 0 0 0 0 0 6.7543 -2.6060 -0.9131 C 0 0 0 0 0 0 7.5726 -1.8073 -0.0965 O 0 0 0 0 0 0 2.7913 -0.8905 -0.7778 N 0 0 1 0 0 0 -4.9244 2.7440 -0.6875 H 0 0 0 0 0 0 -5.3581 1.9847 -2.1995 H 0 0 0 0 0 0 -2.9517 2.6477 -2.1621 H 0 0 0 0 0 0 -3.1416 0.9234 -2.3713 H 0 0 0 0 0 0 -2.4886 2.3751 0.2372 H 0 0 0 0 0 0 -2.7452 -0.6465 -0.2473 H 0 0 0 0 0 0 -2.3227 0.1022 1.2755 H 0 0 0 0 0 0 -4.5257 1.1787 1.4346 H 0 0 0 0 0 0 -6.2949 0.7315 -0.2398 H 0 0 0 0 0 0 -5.2082 -0.2617 -1.1808 H 0 0 0 0 0 0 -0.9033 0.4225 -1.2636 H 0 0 0 0 0 0 -0.3304 1.0711 1.1345 H 0 0 0 0 0 0 1.5808 1.4915 -1.2250 H 0 0 0 0 0 0 0.7249 -0.8520 -1.0502 H 0 0 0 0 0 0 1.2232 -0.9286 0.6272 H 0 0 0 0 0 0 3.6478 -0.9240 1.1361 H 0 0 0 0 0 0 4.0450 1.5540 -0.6368 H 0 0 0 0 0 0 4.5476 1.3885 1.0305 H 0 0 0 0 0 0 2.1921 1.1060 1.7449 H 0 0 0 0 0 0 3.0482 3.3383 1.5187 H 0 0 0 0 0 0 0.9795 4.4612 1.5228 H 0 0 0 0 0 0 0.7994 2.9198 2.3497 H 0 0 0 0 0 0 0.2718 3.4253 -0.4874 H 0 0 0 0 0 0 5.2018 -0.4884 -1.3166 H 0 0 0 0 0 0 5.2092 -2.7555 0.5854 H 0 0 0 0 0 0 4.6178 -2.8350 -1.0623 H 0 0 0 0 0 0 7.0247 -3.6590 -0.8207 H 0 0 0 0 0 0 6.8718 -2.3151 -1.9581 H 0 0 0 0 0 0 7.0118 -1.0687 0.1282 H 0 0 0 0 0 0 2.8007 -1.8983 -0.8488 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 22 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 22 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815045 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_27 > 5_R_7_4_6_30 > 9_R_17_8_10_34 > 10_R_9_14_11_35 > 12_S_18_22_13_38 > 14_R_15_10_13_41 > 12.0415 > 7.35078e-05 > 1 $$$$ ZINC03815292 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 6.7410 -0.8294 0.8590 C 0 0 0 0 0 0 5.8848 -0.3360 -0.2126 N 0 0 0 0 0 0 6.5193 -0.3135 -1.5272 C 0 0 0 0 0 0 4.5379 -0.2384 -0.0653 C 0 0 0 0 0 0 3.8326 -1.2467 0.6137 C 0 0 0 0 0 0 2.4359 -1.1829 0.7776 C 0 0 0 0 0 0 1.7295 -0.0727 0.2567 C 0 0 0 0 0 0 2.4215 0.9549 -0.4186 C 0 0 0 0 0 0 3.8158 0.8728 -0.5709 C 0 0 0 0 0 0 4.4655 1.8786 -1.1608 N 0 0 0 0 0 0 0.3348 -0.0713 0.4520 C 0 0 0 0 0 0 -0.2767 -1.0712 1.0995 N 0 0 0 0 0 0 0.4798 -2.0631 1.5479 C 0 0 0 0 0 0 1.7954 -2.1694 1.4236 N 0 0 0 0 0 0 -0.4347 0.9463 0.0063 N 0 0 0 0 0 0 -1.7423 1.2705 0.0836 C 0 0 0 0 0 0 -2.0989 2.6174 0.3098 C 0 0 0 0 0 0 -3.4549 2.9941 0.3771 C 0 0 0 0 0 0 -4.4648 2.0269 0.2118 C 0 0 0 0 0 0 -4.1178 0.6835 -0.0231 C 0 0 0 0 0 0 -2.7625 0.3078 -0.0910 C 0 0 0 0 0 0 -5.5672 -0.7011 -0.2691 Br 0 0 0 0 0 0 6.8326 -1.9152 0.8102 H 0 0 0 0 0 0 7.7406 -0.3989 0.7873 H 0 0 0 0 0 0 6.3349 -0.5637 1.8362 H 0 0 0 0 0 0 5.7774 -0.2771 -2.3271 H 0 0 0 0 0 0 7.1686 0.5568 -1.6268 H 0 0 0 0 0 0 7.1234 -1.2084 -1.6821 H 0 0 0 0 0 0 4.3494 -2.1057 1.0051 H 0 0 0 0 0 0 1.8962 1.8026 -0.8270 H 0 0 0 0 0 0 4.1510 2.8128 -0.9536 H 0 0 0 0 0 0 5.4633 1.7573 -1.0294 H 0 0 0 0 0 0 -0.0262 -2.8628 2.0684 H 0 0 0 0 0 0 0.1336 1.7117 -0.3098 H 0 0 0 0 0 0 -1.3388 3.3735 0.4435 H 0 0 0 0 0 0 -3.7207 4.0254 0.5571 H 0 0 0 0 0 0 -5.5060 2.3101 0.2631 H 0 0 0 0 0 0 -2.5154 -0.7272 -0.2758 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815292 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -115.847 > 8.97842e-05 > 1 $$$$ ZINC00601499 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -7.9180 1.9590 -0.0737 C 0 0 0 0 0 0 -6.4044 1.8890 -0.2362 C 0 0 0 0 0 0 -5.8042 2.8891 -0.6191 O 0 0 0 0 0 0 -5.8436 0.7047 0.0681 N 0 0 0 0 0 0 -4.4802 0.3080 0.0183 C 0 0 0 0 0 0 -4.2171 -1.0064 0.4547 C 0 0 0 0 0 0 -2.9007 -1.5057 0.4482 C 0 0 0 0 0 0 -1.8704 -0.6621 -0.0026 C 0 0 0 0 0 0 -2.2158 0.6337 -0.4274 C 0 0 0 0 0 0 -3.4772 1.0994 -0.4147 N 0 0 0 0 0 0 -0.5642 -1.1911 0.0037 C 0 0 0 0 0 0 -0.3333 -2.4436 0.4212 N 0 0 0 0 0 0 -1.3746 -3.1563 0.8279 C 0 0 0 0 0 0 -2.6390 -2.7566 0.8631 N 0 0 0 0 0 0 0.5067 -0.4690 -0.3976 N 0 0 0 0 0 0 1.8384 -0.6824 -0.4606 C 0 0 0 0 0 0 2.3722 -1.9035 -0.9311 C 0 0 0 0 0 0 3.7661 -2.0920 -1.0069 C 0 0 0 0 0 0 4.6392 -1.0579 -0.6190 C 0 0 0 0 0 0 4.1156 0.1639 -0.1580 C 0 0 0 0 0 0 2.7214 0.3525 -0.0829 C 0 0 0 0 0 0 5.3648 1.6513 0.3939 Br 0 0 0 0 0 0 -8.4088 1.2299 -0.7183 H 0 0 0 0 0 0 -8.2035 1.7687 0.9608 H 0 0 0 0 0 0 -8.2818 2.9501 -0.3473 H 0 0 0 0 0 0 -6.4853 -0.0038 0.3784 H 0 0 0 0 0 0 -5.0104 -1.6507 0.8015 H 0 0 0 0 0 0 -1.4667 1.3237 -0.7869 H 0 0 0 0 0 0 -1.1739 -4.1632 1.1619 H 0 0 0 0 0 0 0.2793 0.5031 -0.5237 H 0 0 0 0 0 0 1.7149 -2.7061 -1.2343 H 0 0 0 0 0 0 4.1632 -3.0314 -1.3625 H 0 0 0 0 0 0 5.7089 -1.1976 -0.6745 H 0 0 0 0 0 0 2.3460 1.2989 0.2766 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 34 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC00601499 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -108.341 > 6.14006e-05 > 1 $$$$ ZINC03815206 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.0384 3.4751 -0.4748 C 0 0 0 0 0 0 -3.8166 2.3417 -0.1211 O 0 0 0 0 0 0 -3.2016 1.1102 -0.0581 C 0 0 0 0 0 0 -1.8275 0.9081 -0.3326 C 0 0 0 0 0 0 -1.2732 -0.3838 -0.2459 C 0 0 0 0 0 0 -2.0663 -1.4898 0.1115 C 0 0 0 0 0 0 -3.4296 -1.2831 0.3827 C 0 0 0 0 0 0 -4.0088 0.0062 0.3022 C 0 0 0 0 0 0 -5.3408 0.2602 0.5587 O 0 0 0 0 0 0 -6.1801 -0.8237 0.9261 C 0 0 0 0 0 0 -1.5377 -2.7200 0.1938 N 0 0 0 0 0 0 -0.2454 -2.8519 -0.0744 C 0 0 0 0 0 0 0.5905 -1.8839 -0.4199 N 0 0 0 0 0 0 0.0829 -0.6401 -0.5063 C 0 0 0 0 0 0 0.9265 0.3926 -0.8677 O 0 0 0 0 0 0 2.2900 0.2343 -0.8099 C 0 0 0 0 0 0 3.0195 -0.0098 -1.9920 C 0 0 0 0 0 0 4.4199 -0.1557 -1.9419 C 0 0 0 0 0 0 5.0948 -0.0511 -0.7096 C 0 0 0 0 0 0 4.3701 0.2014 0.4712 C 0 0 0 0 0 0 2.9705 0.3482 0.4211 C 0 0 0 0 0 0 5.1976 0.3348 1.9786 Cl 0 0 0 0 0 0 -2.6166 3.3733 -1.4756 H 0 0 0 0 0 0 -3.6744 4.3602 -0.4750 H 0 0 0 0 0 0 -2.2352 3.6478 0.2427 H 0 0 0 0 0 0 -1.1846 1.7284 -0.6101 H 0 0 0 0 0 0 -4.0067 -2.1501 0.6530 H 0 0 0 0 0 0 -6.2297 -1.5744 0.1363 H 0 0 0 0 0 0 -5.8433 -1.2922 1.8517 H 0 0 0 0 0 0 -7.1916 -0.4539 1.0931 H 0 0 0 0 0 0 0.1666 -3.8480 -0.0050 H 0 0 0 0 0 0 2.5014 -0.0929 -2.9365 H 0 0 0 0 0 0 4.9757 -0.3495 -2.8477 H 0 0 0 0 0 0 6.1684 -0.1639 -0.6675 H 0 0 0 0 0 0 2.4197 0.5414 1.3293 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 35 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815206 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -79.2736 > 0.000106127 > 1 $$$$ ZINC01386818 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.7844 3.3931 -0.5129 C 0 0 0 0 0 0 3.5531 2.2163 -0.3165 O 0 0 0 0 0 0 2.9001 1.0155 -0.1406 C 0 0 0 0 0 0 1.4906 0.8915 -0.0914 C 0 0 0 0 0 0 0.8899 -0.3741 0.0929 C 0 0 0 0 0 0 1.6925 -1.5304 0.2192 C 0 0 0 0 0 0 3.0911 -1.3978 0.1721 C 0 0 0 0 0 0 3.7066 -0.1368 -0.0045 C 0 0 0 0 0 0 5.0738 0.0438 -0.0569 O 0 0 0 0 0 0 5.9139 -1.0929 0.0716 C 0 0 0 0 0 0 1.1447 -2.7434 0.3835 N 0 0 0 0 0 0 -0.1788 -2.8132 0.4186 C 0 0 0 0 0 0 -1.0242 -1.7977 0.3133 N 0 0 0 0 0 0 -0.5040 -0.5743 0.1539 C 0 0 0 0 0 0 -1.3667 0.4624 0.0682 N 0 0 0 0 0 0 -2.7089 0.6006 0.1016 C 0 0 0 0 0 0 -3.2657 1.6863 0.8113 C 0 0 0 0 0 0 -4.6619 1.8719 0.8490 C 0 0 0 0 0 0 -5.5112 0.9764 0.1709 C 0 0 0 0 0 0 -4.9641 -0.1037 -0.5459 C 0 0 0 0 0 0 -3.5685 -0.2888 -0.5831 C 0 0 0 0 0 0 -5.7817 -0.9600 -1.2029 F 0 0 0 0 0 0 3.4563 4.2388 -0.6596 H 0 0 0 0 0 0 2.1550 3.3159 -1.4005 H 0 0 0 0 0 0 2.1637 3.6139 0.3563 H 0 0 0 0 0 0 0.8657 1.7604 -0.2029 H 0 0 0 0 0 0 3.6663 -2.3015 0.2752 H 0 0 0 0 0 0 5.7753 -1.5837 1.0358 H 0 0 0 0 0 0 5.7374 -1.8112 -0.7301 H 0 0 0 0 0 0 6.9555 -0.7785 0.0088 H 0 0 0 0 0 0 -0.6115 -3.7942 0.5487 H 0 0 0 0 0 0 -0.8879 1.3373 0.1833 H 0 0 0 0 0 0 -2.6314 2.3816 1.3419 H 0 0 0 0 0 0 -5.0823 2.7006 1.3996 H 0 0 0 0 0 0 -6.5824 1.1131 0.1964 H 0 0 0 0 0 0 -3.1664 -1.1219 -1.1401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC01386818 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -88.2897 > 0.000169728 > 1 $$$$ ZINC00009851 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.6544 3.4663 -0.2762 C 0 0 0 0 0 0 3.4839 2.3231 -0.1357 O 0 0 0 0 0 0 2.8963 1.0787 -0.0611 C 0 0 0 0 0 0 1.4957 0.8725 -0.0795 C 0 0 0 0 0 0 0.9637 -0.4340 0.0013 C 0 0 0 0 0 0 1.8276 -1.5487 0.0916 C 0 0 0 0 0 0 3.2167 -1.3349 0.1115 C 0 0 0 0 0 0 3.7633 -0.0327 0.0382 C 0 0 0 0 0 0 5.1185 0.2275 0.0544 O 0 0 0 0 0 0 6.0183 -0.8655 0.1539 C 0 0 0 0 0 0 1.3465 -2.7987 0.1586 N 0 0 0 0 0 0 0.0292 -2.9447 0.1342 C 0 0 0 0 0 0 -0.8702 -1.9747 0.0526 N 0 0 0 0 0 0 -0.4178 -0.7155 -0.0094 C 0 0 0 0 0 0 -1.3337 0.2762 -0.0696 N 0 0 0 0 0 0 -2.6794 0.3479 -0.0628 C 0 0 0 0 0 0 -3.4746 -0.5515 -0.8066 C 0 0 0 0 0 0 -4.8778 -0.4372 -0.7995 C 0 0 0 0 0 0 -5.4950 0.5848 -0.0529 C 0 0 0 0 0 0 -4.7084 1.4895 0.6828 C 0 0 0 0 0 0 -3.3053 1.3737 0.6761 C 0 0 0 0 0 0 -6.8519 0.7080 -0.0373 O 0 0 0 0 0 0 3.2800 4.3568 -0.3370 H 0 0 0 0 0 0 2.0604 3.4192 -1.1899 H 0 0 0 0 0 0 1.9932 3.5876 0.5828 H 0 0 0 0 0 0 0.8257 1.7103 -0.1639 H 0 0 0 0 0 0 3.8397 -2.2093 0.1838 H 0 0 0 0 0 0 7.0412 -0.4894 0.1558 H 0 0 0 0 0 0 5.8695 -1.4209 1.0808 H 0 0 0 0 0 0 5.9177 -1.5427 -0.6953 H 0 0 0 0 0 0 -0.3496 -3.9548 0.1863 H 0 0 0 0 0 0 -0.9079 1.1678 0.1064 H 0 0 0 0 0 0 -3.0124 -1.3375 -1.3857 H 0 0 0 0 0 0 -5.4653 -1.1394 -1.3713 H 0 0 0 0 0 0 -5.1829 2.2731 1.2551 H 0 0 0 0 0 0 -2.7220 2.0767 1.2517 H 0 0 0 0 0 0 -7.2991 0.0444 -0.5390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC00009851 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -102.489 > 0.000101884 > 1 $$$$ ZINC03815362 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.6519 2.6704 -0.8816 C 0 0 0 0 0 0 3.6320 1.7487 -0.4654 C 0 0 0 0 0 0 3.2512 0.5094 0.0926 C 0 0 0 0 0 0 1.8807 0.1996 0.2179 C 0 0 0 0 0 0 0.8917 1.1139 -0.2064 C 0 0 0 0 0 0 1.2862 2.3552 -0.7481 C 0 0 0 0 0 0 -0.4236 0.8448 -0.0791 N 0 0 0 0 0 0 -1.2098 -0.2337 -0.2923 C 0 0 0 0 0 0 -2.6024 -0.1730 -0.0957 C 0 0 0 0 0 0 -3.2749 0.9828 0.3590 C 0 0 0 0 0 0 -4.6706 0.9566 0.5251 C 0 0 0 0 0 0 -5.3974 -0.2139 0.2397 C 0 0 0 0 0 0 -4.7203 -1.3616 -0.2051 C 0 0 0 0 0 0 -3.3242 -1.3580 -0.3755 C 0 0 0 0 0 0 -2.7044 -2.4678 -0.7978 N 0 0 0 0 0 0 -1.3876 -2.4101 -0.9400 C 0 0 0 0 0 0 -0.6139 -1.3577 -0.7113 N 0 0 0 0 0 0 -5.3057 2.0478 0.9557 N 0 0 0 0 0 0 4.3040 -0.4927 0.5422 C 0 0 0 0 0 0 5.4369 0.1269 0.8766 F 0 0 0 0 0 0 3.8782 -1.1836 1.6002 F 0 0 0 0 0 0 4.5588 -1.3411 -0.4527 F 0 0 0 0 0 0 2.9483 3.6183 -1.3069 H 0 0 0 0 0 0 4.6797 1.9896 -0.5737 H 0 0 0 0 0 0 1.5962 -0.7533 0.6396 H 0 0 0 0 0 0 0.5483 3.0722 -1.0786 H 0 0 0 0 0 0 -0.9807 1.6749 0.0190 H 0 0 0 0 0 0 -2.7294 1.8840 0.5873 H 0 0 0 0 0 0 -6.4702 -0.2435 0.3608 H 0 0 0 0 0 0 -5.2665 -2.2654 -0.4227 H 0 0 0 0 0 0 -0.8953 -3.3097 -1.2788 H 0 0 0 0 0 0 -6.2916 2.0258 1.1757 H 0 0 0 0 0 0 -4.8029 2.8586 1.2864 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815362 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -118.337 > 0.000171894 > 1 $$$$ ZINC03815129 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.7512 2.1152 -1.0513 C 0 0 0 0 0 0 -3.7427 1.2112 -0.6241 C 0 0 0 0 0 0 -3.3776 -0.0599 -0.1306 C 0 0 0 0 0 0 -2.0127 -0.4115 -0.0597 C 0 0 0 0 0 0 -1.0129 0.4912 -0.4773 C 0 0 0 0 0 0 -1.3924 1.7542 -0.9821 C 0 0 0 0 0 0 0.2810 0.1149 -0.4162 N 0 0 0 0 0 0 1.4390 0.7023 -0.0413 C 0 0 0 0 0 0 2.6552 -0.0120 -0.0530 C 0 0 0 0 0 0 2.7702 -1.3594 -0.4722 C 0 0 0 0 0 0 4.0238 -2.0006 -0.4518 C 0 0 0 0 0 0 5.1647 -1.3036 -0.0170 C 0 0 0 0 0 0 5.0475 0.0360 0.3941 C 0 0 0 0 0 0 3.8010 0.6992 0.3812 C 0 0 0 0 0 0 3.7160 1.9800 0.7758 N 0 0 0 0 0 0 2.5193 2.5485 0.7401 C 0 0 0 0 0 0 1.3851 1.9808 0.3541 N 0 0 0 0 0 0 6.3563 -1.9180 0.0014 N 0 0 0 0 0 0 -4.4334 -1.0497 0.3375 C 0 0 0 0 0 0 -5.6387 -0.7412 -0.1425 F 0 0 0 0 0 0 -4.1201 -2.2799 -0.0708 F 0 0 0 0 0 0 -4.4856 -1.0405 1.6685 F 0 0 0 0 0 0 -3.0301 3.0874 -1.4308 H 0 0 0 0 0 0 -4.7844 1.4934 -0.6745 H 0 0 0 0 0 0 -1.7495 -1.3834 0.3308 H 0 0 0 0 0 0 -0.6410 2.4569 -1.3141 H 0 0 0 0 0 0 0.4014 -0.8792 -0.4961 H 0 0 0 0 0 0 1.9131 -1.9138 -0.8195 H 0 0 0 0 0 0 4.0991 -3.0301 -0.7753 H 0 0 0 0 0 0 5.9066 0.5935 0.7296 H 0 0 0 0 0 0 2.4617 3.5791 1.0580 H 0 0 0 0 0 0 6.4664 -2.8772 -0.2956 H 0 0 0 0 0 0 7.1987 -1.4483 0.3009 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815129 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -80.1053 > 0.000154884 > 1 $$$$ ZINC03815235 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 8.2434 0.0255 -0.5886 C 0 0 0 0 0 0 6.8133 0.5400 -0.4932 C 0 0 0 0 0 0 6.6038 1.7458 -0.5930 O 0 0 0 0 0 0 5.8679 -0.3953 -0.2885 N 0 0 0 0 0 0 4.4559 -0.2479 -0.1593 C 0 0 0 0 0 0 3.7483 0.9116 -0.5530 C 0 0 0 0 0 0 2.3500 0.9795 -0.4078 C 0 0 0 0 0 0 1.6384 -0.1175 0.1302 C 0 0 0 0 0 0 2.3274 -1.2913 0.5137 C 0 0 0 0 0 0 3.7283 -1.3402 0.3602 C 0 0 0 0 0 0 1.6759 -2.3510 1.0155 N 0 0 0 0 0 0 0.3591 -2.2502 1.1366 C 0 0 0 0 0 0 -0.3864 -1.2027 0.8133 N 0 0 0 0 0 0 0.2400 -0.1302 0.3117 C 0 0 0 0 0 0 -0.5151 0.9453 -0.0018 N 0 0 0 0 0 0 -1.8229 1.2639 0.0925 C 0 0 0 0 0 0 -2.1805 2.5666 0.5015 C 0 0 0 0 0 0 -3.5366 2.9380 0.5923 C 0 0 0 0 0 0 -4.5453 2.0104 0.2681 C 0 0 0 0 0 0 -4.1968 0.7124 -0.1490 C 0 0 0 0 0 0 -2.8415 0.3420 -0.2402 C 0 0 0 0 0 0 -5.6441 -0.6143 -0.6224 Br 0 0 0 0 0 0 8.3414 -0.6895 -1.4054 H 0 0 0 0 0 0 8.9311 0.8507 -0.7771 H 0 0 0 0 0 0 8.5408 -0.4566 0.3426 H 0 0 0 0 0 0 6.2208 -1.3317 -0.1785 H 0 0 0 0 0 0 4.2596 1.7650 -0.9778 H 0 0 0 0 0 0 1.8430 1.8775 -0.7242 H 0 0 0 0 0 0 4.2228 -2.2478 0.6664 H 0 0 0 0 0 0 -0.1589 -3.1076 1.5405 H 0 0 0 0 0 0 0.0669 1.7460 -0.1738 H 0 0 0 0 0 0 -1.4213 3.2911 0.7589 H 0 0 0 0 0 0 -3.8033 3.9345 0.9124 H 0 0 0 0 0 0 -5.5865 2.2897 0.3366 H 0 0 0 0 0 0 -2.5927 -0.6574 -0.5651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 35 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815235 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -81.077 > 7.84132e-05 > 1 $$$$ ZINC03815075 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.8609 2.9806 -1.1604 C 0 0 0 0 0 0 5.4310 1.7247 -0.8254 O 0 0 0 0 0 0 4.6041 0.7136 -0.3859 C 0 0 0 0 0 0 3.2094 0.8695 -0.1987 C 0 0 0 0 0 0 2.4233 -0.2130 0.2560 C 0 0 0 0 0 0 3.0224 -1.4659 0.5182 C 0 0 0 0 0 0 4.4081 -1.6110 0.3323 C 0 0 0 0 0 0 5.2087 -0.5346 -0.1153 C 0 0 0 0 0 0 6.5714 -0.6281 -0.3122 O 0 0 0 0 0 0 7.2108 -1.8686 -0.0539 C 0 0 0 0 0 0 2.2950 -2.5107 0.9396 N 0 0 0 0 0 0 0.9923 -2.3209 1.0964 C 0 0 0 0 0 0 0.3293 -1.1932 0.8830 N 0 0 0 0 0 0 1.0319 -0.1319 0.4670 C 0 0 0 0 0 0 0.3588 1.0233 0.2702 N 0 0 0 0 0 0 -0.9247 1.4207 0.3904 C 0 0 0 0 0 0 -1.1981 2.6951 0.9319 C 0 0 0 0 0 0 -2.5267 3.1485 1.0511 C 0 0 0 0 0 0 -3.5918 2.3329 0.6234 C 0 0 0 0 0 0 -3.3266 1.0642 0.0747 C 0 0 0 0 0 0 -1.9985 0.6119 -0.0449 C 0 0 0 0 0 0 -4.9428 -0.1749 -0.5815 I 0 0 0 0 0 0 4.1301 2.8860 -1.9647 H 0 0 0 0 0 0 4.3917 3.4495 -0.2946 H 0 0 0 0 0 0 5.6480 3.6491 -1.5091 H 0 0 0 0 0 0 2.7361 1.8124 -0.4100 H 0 0 0 0 0 0 4.8258 -2.5795 0.5458 H 0 0 0 0 0 0 7.1000 -2.1640 0.9902 H 0 0 0 0 0 0 6.8224 -2.6586 -0.6979 H 0 0 0 0 0 0 8.2772 -1.7721 -0.2575 H 0 0 0 0 0 0 0.4137 -3.1682 1.4336 H 0 0 0 0 0 0 0.9920 1.7976 0.1864 H 0 0 0 0 0 0 -0.3955 3.3340 1.2705 H 0 0 0 0 0 0 -2.7292 4.1220 1.4729 H 0 0 0 0 0 0 -4.6118 2.6769 0.7146 H 0 0 0 0 0 0 -1.8120 -0.3631 -0.4705 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815075 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -90.1104 > 6.3136e-05 > 1 $$$$ ZINC03813431 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.9781 2.3236 1.3068 C 0 0 0 0 0 0 -3.2360 1.5171 0.9478 C 0 0 0 0 0 0 -2.8778 0.2442 0.1536 C 0 0 2 0 0 0 -2.0793 0.6156 -1.1152 C 0 0 0 0 0 0 -0.8195 1.4493 -0.8012 C 0 0 1 0 0 0 -1.1614 2.6841 0.0543 C 0 0 0 0 0 0 0.2017 0.6642 -0.1120 N 0 0 1 0 0 0 0.8758 -0.3136 -0.9608 C 0 0 1 0 0 0 2.4103 -0.3391 -0.7605 C 0 0 1 0 0 0 3.1148 1.0188 -0.9876 C 0 0 0 0 0 0 4.9179 0.4152 0.4683 C 0 0 1 0 0 0 4.3189 -0.9837 0.7302 C 0 0 0 0 0 0 2.7868 -0.9299 0.6092 C 0 0 2 0 0 0 2.1883 -2.2567 0.7332 N 0 0 1 0 0 0 0.7391 -2.1352 0.6631 C 0 0 0 0 0 0 0.3529 -1.6392 -0.6543 N 0 0 1 0 0 0 6.3547 0.3524 0.4759 N 0 0 0 0 0 0 -4.1184 -0.6061 -0.1798 C 0 0 0 0 0 0 -3.7445 -1.7196 -0.8103 F 0 0 0 0 0 0 -4.7514 -0.9511 0.9409 F 0 0 0 0 0 0 -4.9581 0.0736 -0.9611 F 0 0 0 0 0 0 4.5672 0.8802 -0.8594 N 0 0 1 0 0 0 -2.2581 3.2315 1.8418 H 0 0 0 0 0 0 -1.3578 1.7434 1.9917 H 0 0 0 0 0 0 -3.9205 2.1359 0.3662 H 0 0 0 0 0 0 -3.7680 1.2478 1.8610 H 0 0 0 0 0 0 -2.2326 -0.3685 0.7849 H 0 0 0 0 0 0 -2.7253 1.1976 -1.7738 H 0 0 0 0 0 0 -1.8253 -0.2779 -1.6843 H 0 0 0 0 0 0 -0.3905 1.8104 -1.7381 H 0 0 0 0 0 0 -0.2571 3.2253 0.3362 H 0 0 0 0 0 0 -1.7436 3.3799 -0.5521 H 0 0 0 0 0 0 0.8990 1.2966 0.2574 H 0 0 0 0 0 0 0.6753 -0.0986 -2.0123 H 0 0 0 0 0 0 2.7990 -1.0148 -1.5257 H 0 0 0 0 0 0 2.8819 1.3954 -1.9841 H 0 0 0 0 0 0 2.7592 1.7646 -0.2760 H 0 0 0 0 0 0 4.5777 1.1298 1.2213 H 0 0 0 0 0 0 4.5936 -1.3313 1.7271 H 0 0 0 0 0 0 4.7288 -1.7094 0.0256 H 0 0 0 0 0 0 2.3959 -0.2905 1.4021 H 0 0 0 0 0 0 2.4990 -2.8576 -0.0172 H 0 0 0 0 0 0 0.2918 -3.1181 0.8188 H 0 0 0 0 0 0 0.3622 -1.4843 1.4551 H 0 0 0 0 0 0 -0.6557 -1.6186 -0.7162 H 0 0 0 0 0 0 6.7196 1.2787 0.3000 H 0 0 0 0 0 0 6.6826 0.0928 1.3964 H 0 0 0 0 0 0 4.8981 0.1942 -1.5263 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 22 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 22 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 22 48 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03813431 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_18_4_2_27 > 5_R_7_4_6_30 > 8_R_16_7_9_34 > 9_S_8_13_10_35 > 11_S_22_17_12_38 > 13_S_14_9_12_41 > 19.9721 > 6.13763e-05 > 1 $$$$ ZINC01386782 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.9455 3.4604 -0.3246 C 0 0 0 0 0 0 4.7756 2.3184 -0.1790 O 0 0 0 0 0 0 4.1883 1.0754 -0.0831 C 0 0 0 0 0 0 2.7874 0.8707 -0.0744 C 0 0 0 0 0 0 2.2558 -0.4346 0.0275 C 0 0 0 0 0 0 3.1202 -1.5495 0.1113 C 0 0 0 0 0 0 4.5096 -1.3370 0.1046 C 0 0 0 0 0 0 5.0560 -0.0360 0.0104 C 0 0 0 0 0 0 6.4115 0.2230 0.0002 O 0 0 0 0 0 0 7.3121 -0.8702 0.0907 C 0 0 0 0 0 0 2.6389 -2.7982 0.1974 N 0 0 0 0 0 0 1.3212 -2.9434 0.1976 C 0 0 0 0 0 0 0.4215 -1.9727 0.1251 N 0 0 0 0 0 0 0.8744 -0.7150 0.0443 C 0 0 0 0 0 0 -0.0430 0.2761 -0.0064 N 0 0 0 0 0 0 -1.3884 0.3403 0.0112 C 0 0 0 0 0 0 -2.1820 -0.5514 -0.7443 C 0 0 0 0 0 0 -3.5860 -0.4464 -0.7236 C 0 0 0 0 0 0 -4.2052 0.5545 0.0467 C 0 0 0 0 0 0 -3.4206 1.4516 0.7946 C 0 0 0 0 0 0 -2.0161 1.3475 0.7747 C 0 0 0 0 0 0 -6.2178 0.7077 0.0764 Br 0 0 0 0 0 0 4.5712 4.3491 -0.4078 H 0 0 0 0 0 0 3.3383 3.4005 -1.2289 H 0 0 0 0 0 0 3.2970 3.5955 0.5419 H 0 0 0 0 0 0 2.1169 1.7084 -0.1542 H 0 0 0 0 0 0 5.1331 -2.2114 0.1730 H 0 0 0 0 0 0 7.1948 -1.5536 -0.7514 H 0 0 0 0 0 0 8.3352 -0.4952 0.0705 H 0 0 0 0 0 0 7.1804 -1.4186 1.0243 H 0 0 0 0 0 0 0.9426 -3.9527 0.2648 H 0 0 0 0 0 0 0.3851 1.1680 0.1638 H 0 0 0 0 0 0 -1.7188 -1.3239 -1.3410 H 0 0 0 0 0 0 -4.1888 -1.1337 -1.2980 H 0 0 0 0 0 0 -3.9006 2.2183 1.3843 H 0 0 0 0 0 0 -1.4320 2.0427 1.3595 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC01386782 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -98.3973 > 8.38155e-05 > 1 $$$$ ZINC03815283 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.1319 3.2594 0.9073 C 0 0 0 0 0 0 3.2213 2.4116 0.5737 O 0 0 0 0 0 0 2.9745 1.0773 0.3329 C 0 0 0 0 0 0 1.7047 0.4761 0.5039 C 0 0 0 0 0 0 1.5205 -0.8982 0.2316 C 0 0 0 0 0 0 2.6058 -1.6862 -0.2123 C 0 0 0 0 0 0 3.8657 -1.0834 -0.3719 C 0 0 0 0 0 0 4.0645 0.2912 -0.1038 C 0 0 0 0 0 0 5.2803 0.9282 -0.2481 O 0 0 0 0 0 0 6.3972 0.1682 -0.6831 C 0 0 0 0 0 0 2.4522 -2.9909 -0.4834 N 0 0 0 0 0 0 1.2419 -3.5070 -0.3211 C 0 0 0 0 0 0 0.1573 -2.8634 0.0878 N 0 0 0 0 0 0 0.2850 -1.5613 0.3720 C 0 0 0 0 0 0 -0.8154 -0.9020 0.7859 N 0 0 0 0 0 0 -2.1433 -1.0475 0.6092 C 0 0 0 0 0 0 -2.8030 -2.2862 0.7683 C 0 0 0 0 0 0 -4.1967 -2.3765 0.5824 C 0 0 0 0 0 0 -4.9406 -1.2291 0.2445 C 0 0 0 0 0 0 -4.2885 0.0106 0.0976 C 0 0 0 0 0 0 -2.8959 0.1004 0.2832 C 0 0 0 0 0 0 -1.9673 1.8882 0.0934 Br 0 0 0 0 0 0 2.4923 4.2833 1.0064 H 0 0 0 0 0 0 1.3668 3.2544 0.1295 H 0 0 0 0 0 0 1.6832 2.9759 1.8601 H 0 0 0 0 0 0 0.8706 1.0657 0.8425 H 0 0 0 0 0 0 4.6664 -1.7178 -0.7097 H 0 0 0 0 0 0 6.6285 -0.6360 0.0165 H 0 0 0 0 0 0 6.2311 -0.2509 -1.6763 H 0 0 0 0 0 0 7.2716 0.8162 -0.7410 H 0 0 0 0 0 0 1.1273 -4.5575 -0.5447 H 0 0 0 0 0 0 -0.6016 0.0733 0.9145 H 0 0 0 0 0 0 -2.2456 -3.1730 1.0330 H 0 0 0 0 0 0 -4.6926 -3.3292 0.7009 H 0 0 0 0 0 0 -6.0096 -1.2993 0.1022 H 0 0 0 0 0 0 -4.8531 0.8956 -0.1548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815283 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -97.7405 > 8.02736e-05 > 1 $$$$ ZINC03815250 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.4060 -1.8935 1.3527 C 0 0 0 0 0 0 -2.0141 -1.7621 1.1807 C 0 0 0 0 0 0 -1.4782 -0.6442 0.5025 C 0 0 0 0 0 0 -2.3554 0.3479 0.0133 C 0 0 0 0 0 0 -3.7475 0.2165 0.1848 C 0 0 0 0 0 0 -4.2741 -0.9039 0.8536 C 0 0 0 0 0 0 -4.9892 1.6408 -0.5273 Br 0 0 0 0 0 0 -0.1472 -0.4857 0.3427 N 0 0 0 0 0 0 0.8845 -1.2938 0.0130 C 0 0 0 0 0 0 2.2006 -0.7969 -0.0836 C 0 0 0 0 0 0 2.5516 0.5503 0.1757 C 0 0 0 0 0 0 3.8888 1.0067 0.0662 C 0 0 0 0 0 0 4.8887 0.0609 -0.3195 C 0 0 0 0 0 0 4.5262 -1.2802 -0.5704 C 0 0 0 0 0 0 3.1946 -1.7289 -0.4563 C 0 0 0 0 0 0 2.8904 -3.0121 -0.6980 N 0 0 0 0 0 0 1.6200 -3.3704 -0.5716 C 0 0 0 0 0 0 0.6107 -2.5819 -0.2290 N 0 0 0 0 0 0 6.1893 0.3764 -0.4763 N 0 0 0 0 0 0 4.1700 2.4413 0.3556 N 0 3 0 0 0 0 3.2212 3.2213 0.3373 O 0 0 0 0 0 0 5.3162 2.7922 0.6219 O 0 5 0 0 0 0 -3.8053 -2.7550 1.8674 H 0 0 0 0 0 0 -1.3597 -2.5290 1.5704 H 0 0 0 0 0 0 -1.9774 1.2158 -0.5059 H 0 0 0 0 0 0 -5.3424 -1.0002 0.9822 H 0 0 0 0 0 0 0.1132 0.4828 0.2813 H 0 0 0 0 0 0 1.7949 1.2574 0.4763 H 0 0 0 0 0 0 5.2643 -2.0084 -0.8671 H 0 0 0 0 0 0 1.3838 -4.4062 -0.7662 H 0 0 0 0 0 0 6.5198 1.2854 -0.1633 H 0 0 0 0 0 0 6.9042 -0.3302 -0.5730 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > egfr_clustered_3D_MM.sdf > ZINC03815250 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -30.704 > 9.97831e-05 > 1 $$$$ ZINC00116937 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.2431 3.2947 -0.7273 C 0 0 0 0 0 0 3.9547 2.0906 -0.4859 O 0 0 0 0 0 0 3.2453 0.9390 -0.2217 C 0 0 0 0 0 0 1.8336 0.8949 -0.1243 C 0 0 0 0 0 0 1.1733 -0.3238 0.1504 C 0 0 0 0 0 0 1.9175 -1.5131 0.3201 C 0 0 0 0 0 0 3.3189 -1.4597 0.2245 C 0 0 0 0 0 0 3.9939 -0.2461 -0.0427 C 0 0 0 0 0 0 5.3663 -0.1434 -0.1454 O 0 0 0 0 0 0 6.1491 -1.3151 0.0242 C 0 0 0 0 0 0 1.3121 -2.6833 0.5703 N 0 0 0 0 0 0 -0.0114 -2.6789 0.6480 C 0 0 0 0 0 0 -0.8051 -1.6264 0.5087 N 0 0 0 0 0 0 -0.2265 -0.4440 0.2637 C 0 0 0 0 0 0 -1.0357 0.6317 0.1430 N 0 0 0 0 0 0 -2.3665 0.8446 0.2087 C 0 0 0 0 0 0 -2.8421 1.9975 0.8695 C 0 0 0 0 0 0 -4.2246 2.2599 0.9383 C 0 0 0 0 0 0 -5.1417 1.3742 0.3404 C 0 0 0 0 0 0 -4.6752 0.2266 -0.3280 C 0 0 0 0 0 0 -3.2930 -0.0348 -0.3966 C 0 0 0 0 0 0 -5.7987 -0.8545 -1.0667 Cl 0 0 0 0 0 0 3.9536 4.0930 -0.9422 H 0 0 0 0 0 0 2.5821 3.2023 -1.5901 H 0 0 0 0 0 0 2.6634 3.5974 0.1456 H 0 0 0 0 0 0 1.2521 1.7888 -0.2676 H 0 0 0 0 0 0 3.8487 -2.3861 0.3629 H 0 0 0 0 0 0 6.0160 -1.7426 1.0189 H 0 0 0 0 0 0 5.9093 -2.0667 -0.7290 H 0 0 0 0 0 0 7.2033 -1.0619 -0.0872 H 0 0 0 0 0 0 -0.4908 -3.6260 0.8472 H 0 0 0 0 0 0 -0.5080 1.4843 0.1929 H 0 0 0 0 0 0 -2.1553 2.6868 1.3390 H 0 0 0 0 0 0 -4.5825 3.1402 1.4516 H 0 0 0 0 0 0 -6.2025 1.5721 0.3920 H 0 0 0 0 0 0 -2.9505 -0.9183 -0.9150 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC00116937 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -88.9677 > 0.000109647 > 1 $$$$ ZINC03815334 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.7560 0.6556 2.1203 C 0 0 0 0 0 0 0.6768 0.2346 1.3190 C 0 0 0 0 0 0 0.9056 -0.2563 0.0137 C 0 0 0 0 0 0 2.2270 -0.3213 -0.4771 C 0 0 0 0 0 0 3.3059 0.1000 0.3246 C 0 0 0 0 0 0 3.0716 0.5885 1.6232 C 0 0 0 0 0 0 5.1917 0.0048 -0.3905 Br 0 0 0 0 0 0 -0.1119 -0.6662 -0.7707 N 0 0 0 0 0 0 -1.3583 -1.1137 -0.4731 C 0 0 0 0 0 0 -2.4185 -0.2015 -0.2221 C 0 0 0 0 0 0 -2.2195 1.1991 -0.2914 C 0 0 0 0 0 0 -3.2817 2.0779 -0.0269 C 0 0 0 0 0 0 -4.5549 1.5742 0.2764 C 0 0 0 0 0 0 -4.7615 0.1893 0.3514 C 0 0 0 0 0 0 -3.7082 -0.7144 0.1025 C 0 0 0 0 0 0 -3.9545 -2.0371 0.1708 N 0 0 0 0 0 0 -2.9505 -2.8986 -0.0816 C 0 0 0 0 0 0 -1.6427 -2.5001 -0.4104 C 0 0 0 0 0 0 -0.6470 -3.5361 -0.6595 C 0 0 0 0 0 0 0.1420 -4.3581 -0.8601 N 0 0 0 0 0 0 -5.5836 2.4468 0.4671 O 0 0 0 0 0 0 -3.0848 3.4236 -0.0310 O 0 0 0 0 0 0 1.5736 1.0306 3.1167 H 0 0 0 0 0 0 -0.3247 0.2954 1.7196 H 0 0 0 0 0 0 2.4340 -0.6936 -1.4694 H 0 0 0 0 0 0 3.9027 0.9103 2.2337 H 0 0 0 0 0 0 0.2298 -1.0473 -1.6428 H 0 0 0 0 0 0 -1.2492 1.6060 -0.5338 H 0 0 0 0 0 0 -5.7410 -0.1956 0.5873 H 0 0 0 0 0 0 -3.2065 -3.9470 -0.0171 H 0 0 0 0 0 0 -5.4731 3.2139 -0.0766 H 0 0 0 0 0 0 -3.5967 3.8450 0.6445 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 3 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815334 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -19.8127 > 0.000117216 > 1 $$$$ ZINC03815199 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 6.9394 -0.3847 -0.5942 C 0 0 0 0 0 0 5.9007 0.5468 -0.3280 O 0 0 0 0 0 0 4.6039 0.0893 -0.2030 C 0 0 0 0 0 0 4.2503 -1.2657 -0.4387 C 0 0 0 0 0 0 2.9205 -1.7161 -0.3425 C 0 0 0 0 0 0 1.9111 -0.7860 -0.0091 C 0 0 0 0 0 0 2.2470 0.5664 0.2364 C 0 0 0 0 0 0 3.5852 1.0153 0.1502 C 0 0 0 0 0 0 3.8768 2.4413 0.4272 N 0 3 0 0 0 0 3.0087 3.2578 0.1307 O 0 0 0 0 0 0 4.9290 2.7403 0.9804 O 0 5 0 0 0 0 0.5969 -1.2908 0.0651 C 0 0 0 0 0 0 0.3387 -2.5850 -0.1612 N 0 0 0 0 0 0 1.3619 -3.3711 -0.4661 C 0 0 0 0 0 0 2.6324 -3.0044 -0.5699 N 0 0 0 0 0 0 -0.4477 -0.4844 0.3559 N 0 0 0 0 0 0 -1.7812 -0.6497 0.4847 C 0 0 0 0 0 0 -2.3264 -1.7590 1.1694 C 0 0 0 0 0 0 -3.7212 -1.8976 1.3085 C 0 0 0 0 0 0 -4.5832 -0.9236 0.7694 C 0 0 0 0 0 0 -4.0476 0.1882 0.0937 C 0 0 0 0 0 0 -2.6524 0.3269 -0.0448 C 0 0 0 0 0 0 -5.2806 1.5899 -0.6759 Br 0 0 0 0 0 0 6.9970 -1.1516 0.1795 H 0 0 0 0 0 0 6.8095 -0.8592 -1.5677 H 0 0 0 0 0 0 7.8951 0.1391 -0.6093 H 0 0 0 0 0 0 4.9834 -2.0074 -0.7082 H 0 0 0 0 0 0 1.4883 1.2832 0.5094 H 0 0 0 0 0 0 1.1382 -4.4118 -0.6486 H 0 0 0 0 0 0 -0.1906 0.4842 0.2829 H 0 0 0 0 0 0 -1.6768 -2.5138 1.5896 H 0 0 0 0 0 0 -4.1276 -2.7525 1.8287 H 0 0 0 0 0 0 -5.6537 -1.0255 0.8726 H 0 0 0 0 0 0 -2.2674 1.1880 -0.5700 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 34 1 0 0 0 M CHG 2 9 1 11 -1 M END > egfr_clustered_3D_MM.sdf > ZINC03815199 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -54.0871 > 5.30262e-05 > 1 $$$$ ZINC03815088 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.3529 4.2740 0.2137 C 0 0 0 0 0 0 3.4342 3.3311 -0.4108 N 0 0 1 0 0 0 3.5075 2.0160 0.1906 C 0 0 1 0 0 0 2.2693 1.2052 -0.2277 C 0 0 0 0 0 0 2.3749 -0.2383 0.2922 C 0 0 2 0 0 0 3.6764 -0.8455 -0.2644 C 0 0 1 0 0 0 4.8925 -0.0011 0.1455 C 0 0 0 0 0 0 3.8068 -2.2228 0.1947 N 0 0 2 0 0 0 2.6573 -3.0472 -0.1748 C 0 0 0 0 0 0 1.4365 -2.4663 0.3684 N 0 0 2 0 0 0 1.1872 -1.1242 -0.1285 C 0 0 1 0 0 0 -0.0210 -0.6534 0.5330 N 0 0 2 0 0 0 -1.2408 -0.9184 -0.2263 C 0 0 1 0 0 0 -1.6882 -2.3895 -0.1007 C 0 0 0 0 0 0 -3.0434 -2.6272 -0.7833 C 0 0 0 0 0 0 -4.1207 -1.6739 -0.2429 C 0 0 0 0 0 0 -3.6903 -0.1987 -0.3788 C 0 0 2 0 0 0 -2.3322 0.0206 0.3204 C 0 0 0 0 0 0 -4.7685 0.7719 0.1439 C 0 0 0 0 0 0 -4.3742 2.0312 -0.0444 F 0 0 0 0 0 0 -5.9080 0.5865 -0.5217 F 0 0 0 0 0 0 -4.9894 0.5777 1.4441 F 0 0 0 0 0 0 4.7227 1.3815 -0.3026 N 0 0 2 0 0 0 4.1385 4.3905 1.2769 H 0 0 0 0 0 0 5.3897 3.9554 0.1016 H 0 0 0 0 0 0 4.2575 5.2524 -0.2586 H 0 0 0 0 0 0 2.4901 3.6883 -0.3458 H 0 0 0 0 0 0 3.5284 2.1010 1.2799 H 0 0 0 0 0 0 2.1757 1.1945 -1.3152 H 0 0 0 0 0 0 1.3693 1.6818 0.1595 H 0 0 0 0 0 0 2.4376 -0.2053 1.3816 H 0 0 0 0 0 0 3.6189 -0.8448 -1.3548 H 0 0 0 0 0 0 5.0266 -0.0297 1.2276 H 0 0 0 0 0 0 5.7974 -0.4236 -0.2936 H 0 0 0 0 0 0 3.9599 -2.2475 1.1970 H 0 0 0 0 0 0 2.5724 -3.1243 -1.2608 H 0 0 0 0 0 0 2.7762 -4.0634 0.2044 H 0 0 0 0 0 0 1.4144 -2.4768 1.3764 H 0 0 0 0 0 0 1.0873 -1.1254 -1.2164 H 0 0 0 0 0 0 0.0667 0.3493 0.6168 H 0 0 0 0 0 0 -1.0756 -0.6757 -1.2778 H 0 0 0 0 0 0 -0.9516 -3.0547 -0.5514 H 0 0 0 0 0 0 -1.7522 -2.6702 0.9516 H 0 0 0 0 0 0 -3.3539 -3.6622 -0.6357 H 0 0 0 0 0 0 -2.9368 -2.4894 -1.8601 H 0 0 0 0 0 0 -4.3203 -1.9033 0.8049 H 0 0 0 0 0 0 -5.0576 -1.8408 -0.7756 H 0 0 0 0 0 0 -3.5563 0.0133 -1.4403 H 0 0 0 0 0 0 -2.4537 -0.1363 1.3937 H 0 0 0 0 0 0 -2.0264 1.0596 0.1941 H 0 0 0 0 0 0 5.5332 1.9342 -0.0483 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 32 1 0 0 0 7 23 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 23 51 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815088 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_23_2_4_28 > 5_R_11_6_4_31 > 6_S_8_7_5_32 > 11_R_10_12_5_39 > 13_S_12_18_14_41 > 17_R_19_18_16_48 > -31.1667 > 8.59911e-05 > 1 $$$$ ZINC03815348 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.9228 3.7879 0.6575 C 0 0 0 0 0 0 3.9619 2.8793 0.3266 O 0 0 0 0 0 0 3.6510 1.5495 0.1415 C 0 0 0 0 0 0 2.3365 1.0327 0.2387 C 0 0 0 0 0 0 2.0923 -0.3440 0.0355 C 0 0 0 0 0 0 3.1627 -1.2218 -0.2575 C 0 0 0 0 0 0 4.4648 -0.6981 -0.3533 C 0 0 0 0 0 0 4.7224 0.6789 -0.1596 C 0 0 0 0 0 0 5.9812 1.2382 -0.2440 O 0 0 0 0 0 0 7.0796 0.3945 -0.5539 C 0 0 0 0 0 0 2.9557 -2.5382 -0.4420 N 0 0 0 0 0 0 1.7126 -2.9609 -0.3416 C 0 0 0 0 0 0 0.6365 -2.2495 -0.0706 N 0 0 0 0 0 0 0.8112 -0.9303 0.1150 C 0 0 0 0 0 0 -0.2866 -0.1816 0.3712 N 0 0 0 0 0 0 -1.6076 -0.4278 0.4954 C 0 0 0 0 0 0 -2.0864 -1.5447 1.2164 C 0 0 0 0 0 0 -3.4706 -1.7684 1.3505 C 0 0 0 0 0 0 -4.3885 -0.8724 0.7700 C 0 0 0 0 0 0 -3.9193 0.2466 0.0576 C 0 0 0 0 0 0 -2.5348 0.4701 -0.0762 C 0 0 0 0 0 0 -5.2325 1.5381 -0.7702 Br 0 0 0 0 0 0 1.5202 -4.2909 -0.5365 N 0 0 0 0 0 0 2.4421 3.5193 1.5992 H 0 0 0 0 0 0 3.3450 4.7856 0.7776 H 0 0 0 0 0 0 2.1728 3.8417 -0.1326 H 0 0 0 0 0 0 1.5144 1.6848 0.4771 H 0 0 0 0 0 0 5.2513 -1.3967 -0.5804 H 0 0 0 0 0 0 7.9916 0.9904 -0.5878 H 0 0 0 0 0 0 7.2171 -0.3755 0.2064 H 0 0 0 0 0 0 6.9572 -0.0767 -1.5299 H 0 0 0 0 0 0 -0.0858 0.7962 0.2611 H 0 0 0 0 0 0 -1.3927 -2.2398 1.6683 H 0 0 0 0 0 0 -3.8258 -2.6285 1.8987 H 0 0 0 0 0 0 -5.4511 -1.0397 0.8693 H 0 0 0 0 0 0 -2.2007 1.3339 -0.6308 H 0 0 0 0 0 0 0.6251 -4.6751 -0.2837 H 0 0 0 0 0 0 2.3314 -4.8860 -0.5442 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815348 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -115.157 > 9.28884e-05 > 1 $$$$ ZINC03815258 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 6.4761 -2.1019 0.0636 C 0 0 0 0 0 0 5.7276 -0.8729 -0.1568 N 0 0 0 0 0 0 4.3931 -0.6712 -0.0486 C 0 0 0 0 0 0 3.5770 -1.7683 0.3171 C 0 0 0 0 0 0 2.1813 -1.6541 0.4598 C 0 0 0 0 0 0 1.5835 -0.3953 0.2330 C 0 0 0 0 0 0 2.3825 0.7124 -0.1378 C 0 0 0 0 0 0 3.7884 0.6039 -0.2848 C 0 0 0 0 0 0 4.5511 1.8267 -0.6693 N 0 3 0 0 0 0 3.9676 2.9057 -0.6050 O 0 0 0 0 0 0 5.7167 1.7264 -1.0424 O 0 5 0 0 0 0 0.1837 -0.3316 0.3912 C 0 0 0 0 0 0 -0.5254 -1.4149 0.7310 N 0 0 0 0 0 0 0.1369 -2.5481 0.9190 C 0 0 0 0 0 0 1.4464 -2.7215 0.8039 N 0 0 0 0 0 0 -0.4902 0.8268 0.2162 N 0 0 0 0 0 0 -1.7822 1.2080 0.2989 C 0 0 0 0 0 0 -2.0885 2.4615 0.8711 C 0 0 0 0 0 0 -3.4250 2.8992 0.9553 C 0 0 0 0 0 0 -4.4653 2.0888 0.4615 C 0 0 0 0 0 0 -4.1677 0.8418 -0.1186 C 0 0 0 0 0 0 -2.8318 0.4051 -0.2033 C 0 0 0 0 0 0 -5.6592 -0.3160 -0.8353 Br 0 0 0 0 0 0 6.1510 -2.8836 -0.6245 H 0 0 0 0 0 0 7.5408 -1.9305 -0.0994 H 0 0 0 0 0 0 6.3445 -2.4591 1.0859 H 0 0 0 0 0 0 6.2734 -0.0778 -0.4861 H 0 0 0 0 0 0 4.0021 -2.7411 0.4999 H 0 0 0 0 0 0 1.9201 1.6681 -0.3259 H 0 0 0 0 0 0 -0.4477 -3.4136 1.1944 H 0 0 0 0 0 0 0.1345 1.6129 0.1851 H 0 0 0 0 0 0 -1.3055 3.0967 1.2597 H 0 0 0 0 0 0 -3.6528 3.8567 1.4003 H 0 0 0 0 0 0 -5.4918 2.4193 0.5241 H 0 0 0 0 0 0 -2.6231 -0.5534 -0.6548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 35 1 0 0 0 M CHG 2 9 1 11 -1 M END > egfr_clustered_3D_MM.sdf > ZINC03815258 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -37.8095 > 0.000158778 > 1 $$$$ ZINC03815102 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.8567 2.3594 -0.3747 C 0 0 0 0 0 0 -3.4299 2.4678 -0.9356 C 0 0 0 0 0 0 -2.4077 1.7848 -0.0083 C 0 0 1 0 0 0 -2.7960 0.3096 0.2359 C 0 0 0 0 0 0 -4.2235 0.2079 0.7970 C 0 0 1 0 0 0 -5.2447 0.8942 -0.1231 C 0 0 0 0 0 0 -4.7198 -1.7086 1.0018 Br 0 0 0 0 0 0 -1.0993 1.8903 -0.6419 N 0 0 1 0 0 0 0.0090 1.7457 0.2934 C 0 0 1 0 0 0 1.3316 1.5136 -0.4748 C 0 0 2 0 0 0 1.4148 0.1168 -1.1312 C 0 0 0 0 0 0 3.8500 0.0961 -1.0270 C 0 0 1 0 0 0 3.8335 1.4209 -0.2310 C 0 0 0 0 0 0 2.5053 1.6244 0.5122 C 0 0 1 0 0 0 2.4528 2.9157 1.1997 N 0 0 1 0 0 0 1.2109 2.9950 1.9511 C 0 0 0 0 0 0 0.1011 3.0091 1.0107 N 0 0 1 0 0 0 3.9041 -1.0415 -0.1259 N 0 0 1 0 0 0 4.5270 -2.1998 -0.7465 C 0 0 0 0 0 0 6.0154 -2.0851 -0.4189 C 0 0 0 0 0 0 6.2962 -1.2252 0.4534 O 0 0 0 0 0 0 2.6682 -0.0465 -1.8729 N 0 0 1 0 0 0 6.8127 -2.8077 -1.0440 O 0 5 0 0 0 0 -4.9246 2.9229 0.5568 H 0 0 0 0 0 0 -5.5633 2.8189 -1.0663 H 0 0 0 0 0 0 -3.1663 3.5187 -1.0647 H 0 0 0 0 0 0 -3.3970 2.0174 -1.9287 H 0 0 0 0 0 0 -2.3979 2.3225 0.9419 H 0 0 0 0 0 0 -2.7339 -0.2536 -0.6963 H 0 0 0 0 0 0 -2.1043 -0.1655 0.9318 H 0 0 0 0 0 0 -4.2557 0.6550 1.7917 H 0 0 0 0 0 0 -6.2411 0.8394 0.3169 H 0 0 0 0 0 0 -5.2970 0.3619 -1.0740 H 0 0 0 0 0 0 -1.0061 1.1984 -1.3729 H 0 0 0 0 0 0 -0.1561 0.9245 0.9927 H 0 0 0 0 0 0 1.4419 2.2761 -1.2487 H 0 0 0 0 0 0 0.5868 -0.0236 -1.8245 H 0 0 0 0 0 0 1.3274 -0.6639 -0.3737 H 0 0 0 0 0 0 4.7373 0.1088 -1.6654 H 0 0 0 0 0 0 3.9918 2.2473 -0.9251 H 0 0 0 0 0 0 4.6748 1.4416 0.4635 H 0 0 0 0 0 0 2.4181 0.8302 1.2562 H 0 0 0 0 0 0 3.2478 2.9620 1.8254 H 0 0 0 0 0 0 1.2008 3.9228 2.5248 H 0 0 0 0 0 0 1.1165 2.1711 2.6620 H 0 0 0 0 0 0 0.3060 3.7221 0.3260 H 0 0 0 0 0 0 4.7934 -0.8864 0.4134 H 0 0 0 0 0 0 4.1518 -3.1145 -0.2895 H 0 0 0 0 0 0 4.3653 -2.2593 -1.8227 H 0 0 0 0 0 0 2.7193 -0.9835 -2.2455 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 22 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 22 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 22 50 1 0 0 0 M CHG 1 23 -1 M END > egfr_clustered_3D_MM.sdf > ZINC03815102 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_28 > 5_R_7_4_6_31 > 9_R_17_8_10_35 > 10_R_9_14_11_36 > 12_R_18_22_13_39 > 14_R_15_10_13_42 > -16.5337 > 0.000111233 > 1 $$$$ ZINC03815043 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -4.5857 2.3726 0.3572 C 0 0 0 0 0 0 -3.4882 1.4885 -0.0616 N 0 0 1 0 0 0 -2.8047 2.0576 -1.2356 C 0 0 0 0 0 0 -3.6743 2.2389 -2.4931 C 0 0 0 0 0 0 -4.2458 3.5330 -2.5181 O 0 0 0 0 0 0 -2.5572 1.2159 1.0517 C 0 0 2 0 0 0 -1.3075 0.3683 0.7110 C 0 0 0 0 0 0 -1.6924 -1.0604 0.2987 C 0 0 2 0 0 0 -2.4593 -1.6866 1.4757 C 0 0 1 0 0 0 -3.6938 -0.8426 1.8191 C 0 0 0 0 0 0 -2.8193 -3.0652 1.1565 N 0 0 2 0 0 0 -1.6698 -3.8792 0.7565 C 0 0 0 0 0 0 -1.0116 -3.2624 -0.3897 N 0 0 2 0 0 0 -0.4868 -1.9563 -0.0291 C 0 0 1 0 0 0 0.2251 -1.4753 -1.2031 N 0 0 1 0 0 0 1.6686 -1.4710 -1.0020 C 0 0 1 0 0 0 2.3388 -1.3896 -2.3868 C 0 0 0 0 0 0 3.8701 -1.3158 -2.2674 C 0 0 0 0 0 0 4.3045 -0.1351 -1.3849 C 0 0 0 0 0 0 3.6345 -0.2102 -0.0047 C 0 0 2 0 0 0 2.1044 -0.2769 -0.1238 C 0 0 0 0 0 0 4.1393 1.3980 1.0530 Br 0 0 0 0 0 0 -3.3026 0.5389 2.1195 N 0 0 2 0 0 0 -4.2117 3.3566 0.6445 H 0 0 0 0 0 0 -5.3119 2.5127 -0.4424 H 0 0 0 0 0 0 -5.1479 1.9647 1.1959 H 0 0 0 0 0 0 -2.3034 2.9926 -0.9790 H 0 0 0 0 0 0 -2.0181 1.3738 -1.5490 H 0 0 0 0 0 0 -3.0522 2.1340 -3.3831 H 0 0 0 0 0 0 -4.4456 1.4697 -2.5535 H 0 0 0 0 0 0 -4.7897 3.6099 -3.2873 H 0 0 0 0 0 0 -2.1946 2.1735 1.4324 H 0 0 0 0 0 0 -0.6687 0.3204 1.5936 H 0 0 0 0 0 0 -0.6876 0.8437 -0.0461 H 0 0 0 0 0 0 -2.3484 -0.9957 -0.5709 H 0 0 0 0 0 0 -1.8029 -1.6945 2.3480 H 0 0 0 0 0 0 -4.4016 -0.8567 0.9889 H 0 0 0 0 0 0 -4.2100 -1.2759 2.6766 H 0 0 0 0 0 0 -3.5565 -3.0817 0.4595 H 0 0 0 0 0 0 -0.9620 -3.9843 1.5815 H 0 0 0 0 0 0 -1.9933 -4.8869 0.4905 H 0 0 0 0 0 0 -1.7065 -3.1597 -1.1131 H 0 0 0 0 0 0 0.1664 -2.0437 0.8422 H 0 0 0 0 0 0 0.0326 -2.1118 -1.9601 H 0 0 0 0 0 0 1.9676 -2.4092 -0.5295 H 0 0 0 0 0 0 1.9792 -0.5094 -2.9230 H 0 0 0 0 0 0 2.0654 -2.2551 -2.9916 H 0 0 0 0 0 0 4.2498 -2.2476 -1.8464 H 0 0 0 0 0 0 4.3158 -1.2211 -3.2582 H 0 0 0 0 0 0 5.3896 -0.1259 -1.2749 H 0 0 0 0 0 0 4.0357 0.8035 -1.8721 H 0 0 0 0 0 0 4.0004 -1.0797 0.5432 H 0 0 0 0 0 0 1.7358 0.6538 -0.5577 H 0 0 0 0 0 0 1.6716 -0.3443 0.8741 H 0 0 0 0 0 0 -4.1287 1.0813 2.3394 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 6 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 36 1 0 0 0 10 23 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 23 55 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815043 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_6_3_1 > 6_R_2_23_7_32 > 8_R_14_9_7_35 > 9_S_11_10_8_36 > 14_R_13_15_8_43 > 16_S_15_21_17_45 > 20_R_22_21_19_52 > -16.5241 > 9.84829e-05 > 1 $$$$ ZINC03815032 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.4691 3.3535 -1.0982 C 0 0 0 0 0 0 5.4057 2.3740 -0.6763 O 0 0 0 0 0 0 4.9486 1.1239 -0.3194 C 0 0 0 0 0 0 3.5797 0.7623 -0.3181 C 0 0 0 0 0 0 3.1844 -0.5402 0.0613 C 0 0 0 0 0 0 4.1553 -1.4975 0.4334 C 0 0 0 0 0 0 5.5117 -1.1295 0.4313 C 0 0 0 0 0 0 5.9216 0.1723 0.0607 C 0 0 0 0 0 0 7.2397 0.5807 0.0431 O 0 0 0 0 0 0 8.2437 -0.3490 0.4200 C 0 0 0 0 0 0 3.8040 -2.7426 0.7867 N 0 0 0 0 0 0 2.5121 -3.0389 0.7701 C 0 0 0 0 0 0 1.5206 -2.2225 0.4405 N 0 0 0 0 0 0 1.8430 -0.9714 0.0888 C 0 0 0 0 0 0 0.8289 -0.1344 -0.2251 N 0 0 0 0 0 0 -0.5151 -0.2356 -0.2723 C 0 0 0 0 0 0 -1.1489 -1.3591 -0.8475 C 0 0 0 0 0 0 -2.5539 -1.4340 -0.9006 C 0 0 0 0 0 0 -3.3381 -0.3848 -0.3865 C 0 0 0 0 0 0 -2.7125 0.7447 0.1808 C 0 0 0 0 0 0 -1.3064 0.8179 0.2330 C 0 0 0 0 0 0 -3.8093 2.2731 0.9206 Br 0 0 0 0 0 0 -5.3525 -0.5158 -0.4778 Br 0 0 0 0 0 0 5.0010 4.2698 -1.3543 H 0 0 0 0 0 0 3.9256 3.0300 -1.9869 H 0 0 0 0 0 0 3.7606 3.5959 -0.3052 H 0 0 0 0 0 0 2.8313 1.4760 -0.6150 H 0 0 0 0 0 0 6.2192 -1.8860 0.7234 H 0 0 0 0 0 0 8.1102 -0.6841 1.4494 H 0 0 0 0 0 0 8.2555 -1.2137 -0.2447 H 0 0 0 0 0 0 9.2202 0.1306 0.3538 H 0 0 0 0 0 0 2.2396 -4.0447 1.0541 H 0 0 0 0 0 0 1.1505 0.8173 -0.2461 H 0 0 0 0 0 0 -0.5609 -2.1735 -1.2469 H 0 0 0 0 0 0 -3.0331 -2.2980 -1.3358 H 0 0 0 0 0 0 -0.8504 1.6904 0.6761 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815032 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -89.5896 > 5.96318e-05 > 1 $$$$ ZINC03815050 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.9331 -0.9086 -2.7709 C 0 0 0 0 0 0 2.5184 -0.4470 -2.3862 C 0 0 0 0 0 0 1.9961 -1.1919 -1.1424 C 0 0 1 0 0 0 2.9802 -1.0334 0.0384 C 0 0 0 0 0 0 4.3924 -1.4968 -0.3559 C 0 0 1 0 0 0 4.9075 -0.7489 -1.5942 C 0 0 0 0 0 0 5.6441 -1.1863 1.1609 Br 0 0 0 0 0 0 0.6822 -0.6409 -0.8262 N 0 0 2 0 0 0 -0.0582 -1.2964 0.2470 C 0 0 1 0 0 0 -1.4604 -0.6785 0.3745 C 0 0 2 0 0 0 -1.4465 0.8129 0.7434 C 0 0 0 0 0 0 -2.8747 1.3710 0.8777 C 0 0 1 0 0 0 -3.6825 -0.8877 1.5306 C 0 0 0 0 0 0 -2.2469 -1.4230 1.4661 C 0 0 1 0 0 0 -2.2429 -2.8576 1.1906 N 0 0 2 0 0 0 -0.9049 -3.4088 0.9850 C 0 0 0 0 0 0 -0.2420 -2.6994 -0.1010 N 0 0 1 0 0 0 -3.4572 1.5038 -0.4476 N 0 0 2 0 0 0 -4.7842 2.0969 -0.4591 C 0 0 0 0 0 0 -5.7452 0.9526 -0.7769 C 0 0 0 0 0 0 -5.2221 -0.0534 -1.3176 O 0 0 0 0 0 0 -3.7066 0.5584 1.7724 N 0 0 2 0 0 0 -6.9223 1.0600 -0.3868 O 0 5 0 0 0 0 3.9034 -1.9526 -3.0850 H 0 0 0 0 0 0 4.2889 -0.3368 -3.6284 H 0 0 0 0 0 0 2.5312 0.6276 -2.1950 H 0 0 0 0 0 0 1.8443 -0.6025 -3.2294 H 0 0 0 0 0 0 1.8993 -2.2496 -1.3920 H 0 0 0 0 0 0 3.0101 0.0093 0.3578 H 0 0 0 0 0 0 2.6467 -1.6145 0.8981 H 0 0 0 0 0 0 4.3796 -2.5709 -0.5448 H 0 0 0 0 0 0 5.8955 -1.1183 -1.8710 H 0 0 0 0 0 0 5.0268 0.3099 -1.3591 H 0 0 0 0 0 0 0.0968 -0.5311 -1.6426 H 0 0 0 0 0 0 0.4798 -1.2041 1.1917 H 0 0 0 0 0 0 -1.9897 -0.7832 -0.5748 H 0 0 0 0 0 0 -0.9150 0.9476 1.6856 H 0 0 0 0 0 0 -0.8935 1.3890 0.0009 H 0 0 0 0 0 0 -2.7979 2.3806 1.2859 H 0 0 0 0 0 0 -4.2009 -1.1218 0.6021 H 0 0 0 0 0 0 -4.2371 -1.3989 2.3178 H 0 0 0 0 0 0 -1.7638 -1.2462 2.4283 H 0 0 0 0 0 0 -2.8631 -3.0424 0.4063 H 0 0 0 0 0 0 -0.3099 -3.3308 1.8972 H 0 0 0 0 0 0 -0.9678 -4.4697 0.7388 H 0 0 0 0 0 0 -0.8269 -2.7619 -0.9201 H 0 0 0 0 0 0 -3.8066 0.5986 -0.8247 H 0 0 0 0 0 0 -5.0502 2.5871 0.4776 H 0 0 0 0 0 0 -4.8553 2.8310 -1.2606 H 0 0 0 0 0 0 -4.6722 0.8652 1.6678 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 18 1 0 0 0 12 22 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 22 50 1 0 0 0 M CHG 1 23 -1 M END > egfr_clustered_3D_MM.sdf > ZINC03815050 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_28 > 5_R_7_4_6_31 > 9_R_17_8_10_35 > 10_R_9_14_11_36 > 12_R_18_22_11_39 > 14_S_15_13_10_42 > -62.781 > 7.67719e-05 > 1 $$$$ ZINC03815273 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.4974 -1.8813 -2.6956 C 0 0 0 0 0 0 -1.2293 -1.2817 -1.3874 N 0 0 0 0 0 0 -2.0977 -0.3456 -0.9311 C 0 0 0 0 0 0 -2.6234 0.6440 -1.7959 C 0 0 0 0 0 0 -3.5162 1.6191 -1.3098 C 0 0 0 0 0 0 -3.8964 1.6138 0.0455 C 0 0 0 0 0 0 -3.3846 0.6315 0.9132 C 0 0 0 0 0 0 -2.4915 -0.3426 0.4270 C 0 0 0 0 0 0 -3.8515 0.6228 2.5735 Cl 0 0 0 0 0 0 -0.1303 -1.7358 -0.7342 C 0 0 0 0 0 0 0.9659 -0.9065 -0.4137 C 0 0 0 0 0 0 1.0360 0.4615 -0.7547 C 0 0 0 0 0 0 2.1618 1.2375 -0.3910 C 0 0 0 0 0 0 3.2283 0.6289 0.3081 C 0 0 0 0 0 0 3.1502 -0.7459 0.6324 C 0 0 0 0 0 0 2.0313 -1.5199 0.2774 C 0 0 0 0 0 0 1.9949 -2.8225 0.5957 N 0 0 0 0 0 0 0.9221 -3.5092 0.2292 C 0 0 0 0 0 0 -0.1331 -3.0389 -0.4190 N 0 0 0 0 0 0 4.3030 1.4302 0.6362 O 0 0 0 0 0 0 5.3861 0.8538 1.3495 C 0 0 0 0 0 0 2.2870 2.5779 -0.6853 O 0 0 0 0 0 0 1.1945 3.2444 -1.3000 C 0 0 0 0 0 0 -2.5696 -1.9518 -2.8827 H 0 0 0 0 0 0 -1.0466 -1.2821 -3.4868 H 0 0 0 0 0 0 -1.0923 -2.8912 -2.7759 H 0 0 0 0 0 0 -2.3388 0.6714 -2.8376 H 0 0 0 0 0 0 -3.9096 2.3718 -1.9773 H 0 0 0 0 0 0 -4.5816 2.3598 0.4217 H 0 0 0 0 0 0 -2.1154 -1.0930 1.1072 H 0 0 0 0 0 0 0.2187 0.9004 -1.3007 H 0 0 0 0 0 0 3.9404 -1.2507 1.1600 H 0 0 0 0 0 0 0.9063 -4.5585 0.4846 H 0 0 0 0 0 0 5.0649 0.4678 2.3178 H 0 0 0 0 0 0 5.8582 0.0536 0.7780 H 0 0 0 0 0 0 6.1417 1.6173 1.5333 H 0 0 0 0 0 0 0.9928 2.8449 -2.2947 H 0 0 0 0 0 0 0.2911 3.1780 -0.6918 H 0 0 0 0 0 0 1.4373 4.3009 -1.4136 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815273 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -87.2114 > 0.000129054 > 1 $$$$ ZINC03815119 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 6.0240 -0.1588 0.5126 C 0 0 0 0 0 0 4.9288 -0.6631 -0.3221 N 0 0 1 0 0 0 5.0089 -2.1322 -0.4199 C 0 0 0 0 0 0 6.2614 -2.6760 -1.1308 C 0 0 0 0 0 0 7.2548 -3.0121 -0.1813 O 0 0 0 0 0 0 3.6180 -0.1990 0.1605 C 0 0 1 0 0 0 3.4926 1.3359 0.3785 C 0 0 0 0 0 0 2.0661 1.7172 0.8056 C 0 0 2 0 0 0 1.0679 1.2469 -0.2634 C 0 0 1 0 0 0 1.2602 -0.2753 -0.4357 C 0 0 0 0 0 0 -0.3631 1.6438 0.1706 C 0 0 1 0 0 0 -0.3817 3.0717 0.4451 N 0 0 1 0 0 0 0.5689 3.4400 1.4821 C 0 0 0 0 0 0 1.9154 3.1573 1.0078 N 0 0 1 0 0 0 -1.3030 1.4304 -0.9216 N 0 0 2 0 0 0 -2.7007 1.4798 -0.5075 C 0 0 1 0 0 0 -3.5507 1.7535 -1.7624 C 0 0 0 0 0 0 -5.0528 1.7568 -1.4348 C 0 0 0 0 0 0 -5.4804 0.4412 -0.7656 C 0 0 0 0 0 0 -4.6315 0.1646 0.4848 C 0 0 2 0 0 0 -3.1304 0.1548 0.1598 C 0 0 0 0 0 0 -5.1453 -1.6003 1.2472 Br 0 0 0 0 0 0 2.6322 -0.5731 -0.8509 N 0 0 2 0 0 0 5.9169 -0.4827 1.5487 H 0 0 0 0 0 0 6.9934 -0.5020 0.1539 H 0 0 0 0 0 0 6.0776 0.9288 0.4909 H 0 0 0 0 0 0 4.9024 -2.5900 0.5652 H 0 0 0 0 0 0 4.1663 -2.5030 -1.0014 H 0 0 0 0 0 0 6.0072 -3.5824 -1.6820 H 0 0 0 0 0 0 6.6439 -1.9595 -1.8597 H 0 0 0 0 0 0 8.0401 -3.2648 -0.6432 H 0 0 0 0 0 0 3.3817 -0.7064 1.0987 H 0 0 0 0 0 0 3.7689 1.8646 -0.5356 H 0 0 0 0 0 0 4.1767 1.6705 1.1569 H 0 0 0 0 0 0 1.8461 1.2123 1.7477 H 0 0 0 0 0 0 1.3046 1.7385 -1.2101 H 0 0 0 0 0 0 0.5800 -0.6482 -1.2013 H 0 0 0 0 0 0 1.0222 -0.8040 0.4885 H 0 0 0 0 0 0 -0.6457 1.0852 1.0639 H 0 0 0 0 0 0 -0.1202 3.5539 -0.4035 H 0 0 0 0 0 0 0.4758 4.5088 1.6819 H 0 0 0 0 0 0 0.3529 2.9151 2.4150 H 0 0 0 0 0 0 2.6004 3.4936 1.6729 H 0 0 0 0 0 0 -1.1101 0.5572 -1.3917 H 0 0 0 0 0 0 -2.8482 2.3063 0.1907 H 0 0 0 0 0 0 -3.2700 2.7141 -2.1971 H 0 0 0 0 0 0 -3.3513 0.9999 -2.5257 H 0 0 0 0 0 0 -5.2796 2.5954 -0.7751 H 0 0 0 0 0 0 -5.6310 1.9163 -2.3455 H 0 0 0 0 0 0 -6.5375 0.4810 -0.4996 H 0 0 0 0 0 0 -5.3712 -0.3814 -1.4739 H 0 0 0 0 0 0 -4.8377 0.9162 1.2487 H 0 0 0 0 0 0 -2.9130 -0.6851 -0.5014 H 0 0 0 0 0 0 -2.5713 -0.0193 1.0790 H 0 0 0 0 0 0 2.7305 -1.5515 -1.0689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 6 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 36 1 0 0 0 10 23 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 23 55 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815119 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_6_3_1 > 6_S_2_23_7_32 > 8_R_14_9_7_35 > 9_R_11_8_10_36 > 11_R_12_15_9_39 > 16_S_15_21_17_45 > 20_R_22_21_19_52 > 32.4949 > 8.36681e-05 > 1 $$$$ ZINC03815189 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -6.2417 3.4828 0.6502 C 0 0 0 0 0 0 -6.0149 2.0841 0.6888 O 0 0 0 0 0 0 -4.8132 1.6134 0.3495 C 0 0 0 0 0 0 -3.8661 2.3142 -0.0051 O 0 0 0 0 0 0 -4.8517 0.2345 0.4685 N 0 0 0 0 0 0 -3.8303 -0.7077 0.1913 C 0 0 0 0 0 0 -4.2062 -2.0620 0.0948 C 0 0 0 0 0 0 -3.2394 -3.0480 -0.1679 C 0 0 0 0 0 0 -1.8848 -2.7100 -0.3380 C 0 0 0 0 0 0 -1.5058 -1.3517 -0.2370 C 0 0 0 0 0 0 -2.4704 -0.3555 0.0353 C 0 0 0 0 0 0 -0.1367 -1.0734 -0.4179 C 0 0 0 0 0 0 0.7443 -2.0518 -0.6663 N 0 0 0 0 0 0 0.2771 -3.2907 -0.7376 C 0 0 0 0 0 0 -0.9848 -3.6699 -0.5886 N 0 0 0 0 0 0 0.3324 0.1927 -0.3634 N 0 0 0 0 0 0 1.5237 0.7926 -0.5657 C 0 0 0 0 0 0 1.5545 2.0343 -1.2361 C 0 0 0 0 0 0 2.7780 2.6995 -1.4489 C 0 0 0 0 0 0 3.9800 2.1304 -0.9861 C 0 0 0 0 0 0 3.9569 0.8974 -0.3083 C 0 0 0 0 0 0 2.7337 0.2333 -0.0953 C 0 0 0 0 0 0 5.6806 0.0872 0.3638 Br 0 0 0 0 0 0 -7.2650 3.7028 0.9537 H 0 0 0 0 0 0 -5.5647 4.0047 1.3279 H 0 0 0 0 0 0 -6.0929 3.8726 -0.3577 H 0 0 0 0 0 0 -5.7548 -0.1200 0.7395 H 0 0 0 0 0 0 -5.2379 -2.3577 0.2174 H 0 0 0 0 0 0 -3.5244 -4.0855 -0.2446 H 0 0 0 0 0 0 -2.1575 0.6701 0.1352 H 0 0 0 0 0 0 0.9978 -4.0695 -0.9387 H 0 0 0 0 0 0 -0.4303 0.8488 -0.3525 H 0 0 0 0 0 0 0.6425 2.4853 -1.6008 H 0 0 0 0 0 0 2.7941 3.6465 -1.9681 H 0 0 0 0 0 0 4.9209 2.6359 -1.1469 H 0 0 0 0 0 0 2.7349 -0.7098 0.4306 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 36 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815189 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -119.402 > 5.92676e-05 > 1 $$$$ ZINC03815278 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.2873 3.2128 -1.6583 C 0 0 0 0 0 0 5.1646 2.2636 -1.0719 O 0 0 0 0 0 0 4.6318 1.1364 -0.4849 C 0 0 0 0 0 0 3.2416 0.8833 -0.3961 C 0 0 0 0 0 0 2.7675 -0.2957 0.2217 C 0 0 0 0 0 0 3.6793 -1.2388 0.7479 C 0 0 0 0 0 0 5.0575 -0.9783 0.6575 C 0 0 0 0 0 0 5.5465 0.2005 0.0484 C 0 0 0 0 0 0 6.8888 0.5005 -0.0640 O 0 0 0 0 0 0 7.8359 -0.4184 0.4586 C 0 0 0 0 0 0 3.2521 -2.3694 1.3287 N 0 0 0 0 0 0 1.9427 -2.5679 1.3862 C 0 0 0 0 0 0 1.0017 -1.7530 0.9290 N 0 0 0 0 0 0 1.4008 -0.6144 0.3487 C 0 0 0 0 0 0 0.4380 0.2231 -0.0974 N 0 0 0 0 0 0 -0.9129 0.2078 -0.1094 C 0 0 0 0 0 0 -1.6384 -0.9568 -0.4497 C 0 0 0 0 0 0 -3.0465 -0.9420 -0.4686 C 0 0 0 0 0 0 -3.7428 0.2396 -0.1555 C 0 0 0 0 0 0 -3.0284 1.4056 0.1749 C 0 0 0 0 0 0 -1.6197 1.3914 0.1945 C 0 0 0 0 0 0 -4.0226 3.1065 0.6180 Br 0 0 0 0 0 0 -4.0692 -2.6149 -0.9523 Br 0 0 0 0 0 0 3.6181 3.6496 -0.9160 H 0 0 0 0 0 0 4.8744 4.0243 -2.0885 H 0 0 0 0 0 0 3.6998 2.7699 -2.4636 H 0 0 0 0 0 0 2.5364 1.5844 -0.8072 H 0 0 0 0 0 0 5.7184 -1.7195 1.0725 H 0 0 0 0 0 0 7.7667 -1.3872 -0.0378 H 0 0 0 0 0 0 8.8412 -0.0328 0.2897 H 0 0 0 0 0 0 7.7102 -0.5516 1.5339 H 0 0 0 0 0 0 1.6086 -3.4825 1.8537 H 0 0 0 0 0 0 0.8222 1.1303 -0.2954 H 0 0 0 0 0 0 -1.1213 -1.8735 -0.6943 H 0 0 0 0 0 0 -4.8225 0.2512 -0.1706 H 0 0 0 0 0 0 -1.0955 2.2988 0.4562 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815278 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -87.6282 > 0.000166561 > 1 $$$$ ZINC03815290 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.4048 -3.7542 0.4592 C 0 0 0 0 0 0 -0.4182 -2.2907 0.4846 N 0 0 0 0 0 0 -1.4084 -1.6549 -0.1889 C 0 0 0 0 0 0 -1.8240 -2.1005 -1.4665 C 0 0 0 0 0 0 -2.8466 -1.4267 -2.1628 C 0 0 0 0 0 0 -3.4676 -0.3019 -1.5879 C 0 0 0 0 0 0 -3.0663 0.1465 -0.3163 C 0 0 0 0 0 0 -2.0439 -0.5265 0.3790 C 0 0 0 0 0 0 -3.9578 1.7586 0.5099 Br 0 0 0 0 0 0 0.5661 -1.6959 1.2044 C 0 0 0 0 0 0 1.5386 -0.8560 0.6210 C 0 0 0 0 0 0 1.5956 -0.5696 -0.7600 C 0 0 0 0 0 0 2.5924 0.2918 -1.2760 C 0 0 0 0 0 0 3.5444 0.8570 -0.3980 C 0 0 0 0 0 0 3.4828 0.5513 0.9819 C 0 0 0 0 0 0 2.4912 -0.3004 1.5000 C 0 0 0 0 0 0 2.4676 -0.5734 2.8131 N 0 0 0 0 0 0 1.5184 -1.3897 3.2486 C 0 0 0 0 0 0 0.5755 -1.9654 2.5175 N 0 0 0 0 0 0 4.4960 1.6880 -0.9535 O 0 0 0 0 0 0 5.4588 2.2839 -0.0979 C 0 0 0 0 0 0 2.6970 0.6184 -2.6107 O 0 0 0 0 0 0 1.7041 0.1432 -3.5074 C 0 0 0 0 0 0 -1.4181 -4.1553 0.4150 H 0 0 0 0 0 0 0.1480 -4.1135 -0.4089 H 0 0 0 0 0 0 0.0671 -4.1762 1.3479 H 0 0 0 0 0 0 -1.3555 -2.9569 -1.9294 H 0 0 0 0 0 0 -3.1546 -1.7732 -3.1385 H 0 0 0 0 0 0 -4.2528 0.2187 -2.1168 H 0 0 0 0 0 0 -1.7569 -0.1696 1.3574 H 0 0 0 0 0 0 0.8693 -1.0234 -1.4123 H 0 0 0 0 0 0 4.1894 0.9560 1.6853 H 0 0 0 0 0 0 1.5127 -1.6078 4.3064 H 0 0 0 0 0 0 4.9862 2.9199 0.6517 H 0 0 0 0 0 0 6.0706 1.5299 0.3990 H 0 0 0 0 0 0 6.1253 2.9114 -0.6895 H 0 0 0 0 0 0 1.7123 -0.9457 -3.5702 H 0 0 0 0 0 0 0.7083 0.4830 -3.2190 H 0 0 0 0 0 0 1.9075 0.5312 -4.5054 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815290 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -87.1042 > 6.86861e-05 > 1 $$$$ ZINC00016978 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.9683 3.4946 -0.6658 C 0 0 0 0 0 0 3.9025 2.4696 -0.3638 O 0 0 0 0 0 0 3.4426 1.1864 -0.1616 C 0 0 0 0 0 0 2.0729 0.8303 -0.2047 C 0 0 0 0 0 0 1.6746 -0.5078 0.0133 C 0 0 0 0 0 0 2.6432 -1.5054 0.2668 C 0 0 0 0 0 0 4.0004 -1.1427 0.3099 C 0 0 0 0 0 0 4.4133 0.1935 0.1005 C 0 0 0 0 0 0 5.7323 0.5982 0.1332 O 0 0 0 0 0 0 6.7340 -0.3728 0.3944 C 0 0 0 0 0 0 2.2892 -2.7835 0.4659 N 0 0 0 0 0 0 0.9967 -3.0726 0.4128 C 0 0 0 0 0 0 0.0072 -2.2201 0.1846 N 0 0 0 0 0 0 0.3321 -0.9361 -0.0123 C 0 0 0 0 0 0 -0.6795 -0.0645 -0.2225 N 0 0 0 0 0 0 -2.0239 -0.1537 -0.2820 C 0 0 0 0 0 0 -2.6624 -1.1997 -0.9846 C 0 0 0 0 0 0 -4.0678 -1.2604 -1.0480 C 0 0 0 0 0 0 -4.8466 -0.2734 -0.4166 C 0 0 0 0 0 0 -4.2170 0.7789 0.2789 C 0 0 0 0 0 0 -2.8104 0.8385 0.3417 C 0 0 0 0 0 0 -5.1567 2.0027 1.0545 Cl 0 0 0 0 0 0 -6.1973 -0.3405 -0.4860 F 0 0 0 0 0 0 3.5021 4.4341 -0.8091 H 0 0 0 0 0 0 2.4254 3.2815 -1.5875 H 0 0 0 0 0 0 2.2590 3.6412 0.1498 H 0 0 0 0 0 0 1.3260 1.5763 -0.4130 H 0 0 0 0 0 0 4.7060 -1.9308 0.5083 H 0 0 0 0 0 0 6.5992 -0.8304 1.3753 H 0 0 0 0 0 0 6.7442 -1.1502 -0.3706 H 0 0 0 0 0 0 7.7116 0.1091 0.3873 H 0 0 0 0 0 0 0.7217 -4.1049 0.5723 H 0 0 0 0 0 0 -0.3561 0.8819 -0.1284 H 0 0 0 0 0 0 -2.0781 -1.9651 -1.4754 H 0 0 0 0 0 0 -4.5519 -2.0647 -1.5810 H 0 0 0 0 0 0 -2.3491 1.6505 0.8832 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC00016978 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -89.8569 > 9.81918e-05 > 1 $$$$ ZINC03815316 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -7.3283 -0.2603 -0.5752 C 0 0 0 0 0 0 -6.4959 0.6771 0.0918 O 0 0 0 0 0 0 -5.1320 0.4982 0.0219 C 0 0 0 0 0 0 -4.3308 1.4281 0.7124 C 0 0 0 0 0 0 -2.9270 1.3244 0.6979 C 0 0 0 0 0 0 -2.2987 0.2787 -0.0078 C 0 0 0 0 0 0 -3.0947 -0.6512 -0.7095 C 0 0 0 0 0 0 -4.4988 -0.5473 -0.6938 C 0 0 0 0 0 0 -0.9526 0.2172 -0.0249 N 0 0 0 0 0 0 -0.0279 -0.7647 0.0581 C 0 0 0 0 0 0 1.3512 -0.4725 0.0383 C 0 0 0 0 0 0 1.8714 0.8342 -0.0978 C 0 0 0 0 0 0 3.2703 1.0516 -0.1073 C 0 0 0 0 0 0 4.1477 -0.0487 0.0199 C 0 0 0 0 0 0 3.6129 -1.3515 0.1486 C 0 0 0 0 0 0 2.2253 -1.5766 0.1566 C 0 0 0 0 0 0 1.7556 -2.8270 0.2762 N 0 0 0 0 0 0 0.4392 -2.9838 0.2761 C 0 0 0 0 0 0 -0.4690 -2.0242 0.1725 N 0 0 0 0 0 0 5.5009 0.2222 0.0070 O 0 0 0 0 0 0 6.4108 -0.8597 0.1326 C 0 0 0 0 0 0 3.8466 2.2969 -0.2358 O 0 0 0 0 0 0 3.0058 3.4274 -0.4083 C 0 0 0 0 0 0 -7.1854 -1.2690 -0.1850 H 0 0 0 0 0 0 -8.3724 0.0091 -0.4167 H 0 0 0 0 0 0 -7.1474 -0.2592 -1.6509 H 0 0 0 0 0 0 -4.8025 2.2294 1.2614 H 0 0 0 0 0 0 -2.3446 2.0526 1.2424 H 0 0 0 0 0 0 -2.6324 -1.4546 -1.2642 H 0 0 0 0 0 0 -5.0649 -1.2845 -1.2409 H 0 0 0 0 0 0 -0.5338 1.1187 0.1129 H 0 0 0 0 0 0 1.1932 1.6630 -0.2029 H 0 0 0 0 0 0 4.2439 -2.2180 0.2437 H 0 0 0 0 0 0 0.0694 -3.9941 0.3704 H 0 0 0 0 0 0 7.4306 -0.4760 0.1058 H 0 0 0 0 0 0 6.2800 -1.3822 1.0811 H 0 0 0 0 0 0 6.3033 -1.5680 -0.6899 H 0 0 0 0 0 0 3.6231 4.3198 -0.5116 H 0 0 0 0 0 0 2.4001 3.3408 -1.3114 H 0 0 0 0 0 0 2.3552 3.5763 0.4543 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815316 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -95.3181 > 7.46601e-05 > 1 $$$$ ZINC03815384 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.5192 3.5337 -0.6992 C 0 0 0 0 0 0 -2.6061 2.6917 -0.3451 O 0 0 0 0 0 0 -2.3818 1.3371 -0.2241 C 0 0 0 0 0 0 -1.1268 0.7289 -0.4615 C 0 0 0 0 0 0 -0.9511 -0.6660 -0.3106 C 0 0 0 0 0 0 -2.0592 -1.4721 0.0650 C 0 0 0 0 0 0 -3.3039 -0.8602 0.2955 C 0 0 0 0 0 0 -3.4797 0.5363 0.1582 C 0 0 0 0 0 0 -4.6804 1.1797 0.3770 O 0 0 0 0 0 0 -5.8074 0.4049 0.7561 C 0 0 0 0 0 0 -1.9577 -2.8082 0.2069 N 0 0 0 0 0 0 -0.7677 -3.3961 -0.0210 C 0 0 0 0 0 0 0.3915 -2.6938 -0.3950 C 0 0 0 0 0 0 0.3085 -1.2865 -0.5343 C 0 0 0 0 0 0 1.3977 -0.5517 -0.8781 N 0 0 0 0 0 0 2.2503 0.1953 -0.1464 C 0 0 0 0 0 0 1.8939 0.6818 1.1319 C 0 0 0 0 0 0 2.8014 1.4618 1.8750 C 0 0 0 0 0 0 4.0720 1.7603 1.3468 C 0 0 0 0 0 0 4.4338 1.2777 0.0758 C 0 0 0 0 0 0 3.5265 0.4975 -0.6677 C 0 0 0 0 0 0 5.6545 1.5655 -0.4336 F 0 0 0 0 0 0 1.6188 -3.4515 -0.6101 C 0 0 0 0 0 0 2.5915 -4.0531 -0.7838 N 0 0 0 0 0 0 -1.8629 4.5675 -0.7334 H 0 0 0 0 0 0 -0.7148 3.4786 0.0357 H 0 0 0 0 0 0 -1.1271 3.2848 -1.6862 H 0 0 0 0 0 0 -0.2802 1.3235 -0.7623 H 0 0 0 0 0 0 -4.1182 -1.5040 0.5808 H 0 0 0 0 0 0 -6.6671 1.0620 0.8861 H 0 0 0 0 0 0 -6.0644 -0.3263 -0.0114 H 0 0 0 0 0 0 -5.6378 -0.1076 1.7040 H 0 0 0 0 0 0 -0.7451 -4.4699 0.1022 H 0 0 0 0 0 0 1.8454 -0.9117 -1.7104 H 0 0 0 0 0 0 0.9248 0.4647 1.5575 H 0 0 0 0 0 0 2.5222 1.8305 2.8512 H 0 0 0 0 0 0 4.7722 2.3577 1.9123 H 0 0 0 0 0 0 3.8297 0.1395 -1.6402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 23 24 3 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815384 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 4.70938 > 7.35024e-05 > 1 $$$$ ZINC03815228 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 7.3348 -3.7494 0.2693 C 0 0 0 0 0 0 7.9144 -1.7595 -1.0487 C 0 0 0 0 0 0 5.5997 -2.0643 -0.2035 C 0 0 0 0 0 0 5.2269 -0.5860 -0.0048 C 0 0 0 0 0 0 3.7986 -0.3536 -0.1288 N 0 0 0 0 0 0 3.1556 0.8213 0.1315 C 0 0 0 0 0 0 3.8818 1.8220 0.6059 N 0 0 0 0 0 0 3.2181 2.9738 0.8543 C 0 0 0 0 0 0 1.8360 3.1156 0.6255 C 0 0 0 0 0 0 1.1955 1.9569 0.1119 C 0 0 0 0 0 0 1.8658 0.8033 -0.1321 N 0 0 0 0 0 0 -0.1871 2.0943 -0.1188 C 0 0 0 0 0 0 -0.8566 3.2319 0.1371 N 0 0 0 0 0 0 -0.1506 4.2527 0.6173 C 0 0 0 0 0 0 1.1585 4.2534 0.8721 N 0 0 0 0 0 0 -0.8475 1.0232 -0.5971 N 0 0 0 0 0 0 -2.1283 0.6069 -0.6385 C 0 0 0 0 0 0 -3.1798 1.4766 -1.0037 C 0 0 0 0 0 0 -4.5077 1.0083 -1.0528 C 0 0 0 0 0 0 -4.7941 -0.3353 -0.7433 C 0 0 0 0 0 0 -3.7500 -1.2086 -0.3870 C 0 0 0 0 0 0 -2.4228 -0.7399 -0.3375 C 0 0 0 0 0 0 -4.1486 -3.1388 0.0515 Br 0 0 0 0 0 0 7.0473 -2.3153 0.0211 N 0 3 0 0 0 0 7.0848 -4.3603 -0.6002 H 0 0 0 0 0 0 8.3910 -3.9041 0.4967 H 0 0 0 0 0 0 6.7637 -4.1246 1.1205 H 0 0 0 0 0 0 7.6883 -2.2098 -2.0171 H 0 0 0 0 0 0 7.7986 -0.6794 -1.1442 H 0 0 0 0 0 0 8.9677 -1.9463 -0.8322 H 0 0 0 0 0 0 5.0217 -2.6581 0.5079 H 0 0 0 0 0 0 5.3110 -2.4063 -1.1996 H 0 0 0 0 0 0 5.7264 0.0538 -0.7335 H 0 0 0 0 0 0 5.5418 -0.2452 0.9835 H 0 0 0 0 0 0 3.1900 -1.0501 -0.5322 H 0 0 0 0 0 0 3.7955 3.7990 1.2441 H 0 0 0 0 0 0 -0.6895 5.1668 0.8197 H 0 0 0 0 0 0 -0.1513 0.2889 -0.6578 H 0 0 0 0 0 0 -2.9771 2.5093 -1.2499 H 0 0 0 0 0 0 -5.3059 1.6816 -1.3296 H 0 0 0 0 0 0 -5.8111 -0.6984 -0.7800 H 0 0 0 0 0 0 -1.6404 -1.4295 -0.0598 H 0 0 0 0 0 0 7.2874 -1.8293 0.8760 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 24 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 24 43 1 0 0 0 M CHG 1 24 1 M END > egfr_clustered_3D_MM.sdf > ZINC03815228 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -98.1788 > 0.000112326 > 1 $$$$ ZINC03815397 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.6042 -3.5490 -0.6587 C 0 0 0 0 0 0 2.6668 -2.6679 -0.3257 O 0 0 0 0 0 0 2.3979 -1.3207 -0.2140 C 0 0 0 0 0 0 1.1241 -0.7558 -0.4581 C 0 0 0 0 0 0 0.9018 0.6333 -0.3161 C 0 0 0 0 0 0 1.9814 1.4781 0.0570 C 0 0 0 0 0 0 3.2453 0.9094 0.2935 C 0 0 0 0 0 0 3.4679 -0.4814 0.1651 C 0 0 0 0 0 0 4.6889 -1.0830 0.3902 O 0 0 0 0 0 0 5.7878 -0.2690 0.7693 C 0 0 0 0 0 0 1.8354 2.8111 0.1901 N 0 0 0 0 0 0 0.6269 3.3573 -0.0446 C 0 0 0 0 0 0 -0.5072 2.6147 -0.4176 C 0 0 0 0 0 0 -0.3773 1.2100 -0.5465 C 0 0 0 0 0 0 -1.4399 0.4373 -0.8885 N 0 0 0 0 0 0 -2.2727 -0.3283 -0.1526 C 0 0 0 0 0 0 -1.8953 -0.8171 1.1180 C 0 0 0 0 0 0 -2.7825 -1.6177 1.8624 C 0 0 0 0 0 0 -4.0538 -1.9340 1.3475 C 0 0 0 0 0 0 -4.4415 -1.4473 0.0844 C 0 0 0 0 0 0 -3.5507 -0.6473 -0.6627 C 0 0 0 0 0 0 -5.6548 -1.7476 -0.4029 N 0 0 0 0 0 0 -1.7578 3.3303 -0.6435 C 0 0 0 0 0 0 -2.7486 3.8991 -0.8264 N 0 0 0 0 0 0 1.1979 -3.3281 -1.6466 H 0 0 0 0 0 0 1.9796 -4.5720 -0.6792 H 0 0 0 0 0 0 0.8032 -3.5072 0.0809 H 0 0 0 0 0 0 0.2979 -1.3796 -0.7570 H 0 0 0 0 0 0 4.0370 1.5817 0.5764 H 0 0 0 0 0 0 6.0232 0.4664 -0.0011 H 0 0 0 0 0 0 5.5976 0.2423 1.7138 H 0 0 0 0 0 0 6.6686 -0.8963 0.9059 H 0 0 0 0 0 0 0.5683 4.4306 0.0710 H 0 0 0 0 0 0 -1.9039 0.7802 -1.7184 H 0 0 0 0 0 0 -0.9261 -0.5877 1.5356 H 0 0 0 0 0 0 -2.4867 -1.9901 2.8318 H 0 0 0 0 0 0 -4.7227 -2.5505 1.9306 H 0 0 0 0 0 0 -3.8524 -0.2796 -1.6322 H 0 0 0 0 0 0 -6.3465 -2.1991 0.1783 H 0 0 0 0 0 0 -6.0108 -1.2878 -1.2286 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 3 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815397 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 8.20074 > 9.67242e-05 > 1 $$$$ ZINC03815077 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -5.6849 -1.0596 1.3622 C 0 0 0 0 0 0 -4.1928 -1.2117 1.6996 C 0 0 0 0 0 0 -3.3244 -1.2153 0.4275 C 0 0 1 0 0 0 -3.5816 0.0585 -0.4077 C 0 0 0 0 0 0 -5.0738 0.2045 -0.7413 C 0 0 1 0 0 0 -5.9413 0.2043 0.5267 C 0 0 0 0 0 0 -5.3587 1.9093 -1.7277 Br 0 0 0 0 0 0 -1.9289 -1.2991 0.8465 N 0 0 1 0 0 0 -1.0275 -1.7538 -0.2044 C 0 0 1 0 0 0 0.4447 -1.5597 0.2300 C 0 0 2 0 0 0 0.8737 -0.0760 0.3111 C 0 0 0 0 0 0 3.1608 -0.5760 -0.2351 C 0 0 2 0 0 0 2.8290 -2.0782 -0.3696 C 0 0 0 0 0 0 1.3619 -2.2598 -0.7901 C 0 0 1 0 0 0 0.9888 -3.6696 -0.8804 N 0 0 1 0 0 0 -0.3840 -3.7750 -1.3527 C 0 0 0 0 0 0 -1.2690 -3.1793 -0.3640 N 0 0 1 0 0 0 4.5112 -0.3928 0.2624 N 0 0 2 0 0 0 4.9704 0.9924 0.2837 C 0 0 0 0 0 0 6.4927 0.9979 0.4511 C 0 0 2 0 0 0 7.1202 2.3974 0.3783 C 0 0 0 0 0 0 8.5284 2.2474 0.2567 O 0 0 0 0 0 0 7.0498 0.2833 -0.6312 O 0 0 0 0 0 0 2.2701 0.0417 0.7357 N 0 0 2 0 0 0 -6.0255 -1.9384 0.8130 H 0 0 0 0 0 0 -6.2717 -1.0240 2.2806 H 0 0 0 0 0 0 -4.0376 -2.1371 2.2565 H 0 0 0 0 0 0 -3.8902 -0.3991 2.3617 H 0 0 0 0 0 0 -3.5879 -2.0964 -0.1608 H 0 0 0 0 0 0 -3.2494 0.9405 0.1414 H 0 0 0 0 0 0 -3.0133 0.0377 -1.3374 H 0 0 0 0 0 0 -5.3833 -0.6049 -1.4046 H 0 0 0 0 0 0 -6.9966 0.2702 0.2588 H 0 0 0 0 0 0 -5.7189 1.0893 1.1248 H 0 0 0 0 0 0 -1.6306 -0.4002 1.1987 H 0 0 0 0 0 0 -1.2075 -1.2320 -1.1453 H 0 0 0 0 0 0 0.5872 -2.0202 1.2103 H 0 0 0 0 0 0 0.2511 0.4530 1.0324 H 0 0 0 0 0 0 0.7339 0.4201 -0.6505 H 0 0 0 0 0 0 3.0460 -0.0888 -1.2062 H 0 0 0 0 0 0 3.4883 -2.5368 -1.1074 H 0 0 0 0 0 0 3.0142 -2.5930 0.5751 H 0 0 0 0 0 0 1.2267 -1.7991 -1.7703 H 0 0 0 0 0 0 1.6123 -4.1574 -1.5122 H 0 0 0 0 0 0 -0.6439 -4.8284 -1.4698 H 0 0 0 0 0 0 -0.5107 -3.2992 -2.3276 H 0 0 0 0 0 0 -1.1001 -3.6308 0.5238 H 0 0 0 0 0 0 5.1866 -0.8806 -0.3299 H 0 0 0 0 0 0 4.7052 1.4949 -0.6477 H 0 0 0 0 0 0 4.4892 1.5460 1.0912 H 0 0 0 0 0 0 6.7794 0.5122 1.3861 H 0 0 0 0 0 0 6.7413 2.9496 -0.4837 H 0 0 0 0 0 0 6.8741 2.9746 1.2710 H 0 0 0 0 0 0 8.9264 3.1065 0.2568 H 0 0 0 0 0 0 7.9508 0.5965 -0.6466 H 0 0 0 0 0 0 2.4036 -0.4414 1.6142 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 24 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 24 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 24 56 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815077 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_29 > 5_R_7_4_6_32 > 9_R_17_8_10_36 > 10_R_9_14_11_37 > 12_S_18_24_13_40 > 14_R_15_10_13_43 > 20_R_23_21_19_51 > 12.9369 > 0.000108447 > 1 $$$$ ZINC03815300 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.7753 3.6192 -0.5678 C 0 0 0 0 0 0 -3.0174 2.9978 -0.2732 O 0 0 0 0 0 0 -3.0681 1.6225 -0.1977 C 0 0 0 0 0 0 -1.9495 0.7861 -0.4221 C 0 0 0 0 0 0 -2.0571 -0.6201 -0.3198 C 0 0 0 0 0 0 -3.3146 -1.2028 -0.0071 C 0 0 0 0 0 0 -4.4220 -0.3646 0.2110 C 0 0 0 0 0 0 -4.3149 1.0428 0.1222 C 0 0 0 0 0 0 -5.3726 1.9036 0.3311 O 0 0 0 0 0 0 -6.6429 1.3553 0.6474 C 0 0 0 0 0 0 -3.4826 -2.5364 0.0867 N 0 0 0 0 0 0 -2.4240 -3.3405 -0.1292 C 0 0 0 0 0 0 -1.1368 -2.8695 -0.4426 C 0 0 0 0 0 0 -0.9369 -1.4699 -0.5309 C 0 0 0 0 0 0 0.2869 -0.9542 -0.8151 N 0 0 0 0 0 0 1.2457 -0.4234 -0.0289 C 0 0 0 0 0 0 0.9477 0.0875 1.2548 C 0 0 0 0 0 0 1.9668 0.6385 2.0559 C 0 0 0 0 0 0 3.2914 0.6819 1.5807 C 0 0 0 0 0 0 3.5949 0.1733 0.3043 C 0 0 0 0 0 0 2.5760 -0.3778 -0.4973 C 0 0 0 0 0 0 5.4933 0.2373 -0.3802 Br 0 0 0 0 0 0 -0.0749 -3.8472 -0.6504 C 0 0 0 0 0 0 0.7668 -4.6228 -0.8183 N 0 0 0 0 0 0 -1.9081 4.7010 -0.5738 H 0 0 0 0 0 0 -1.0222 3.3844 0.1857 H 0 0 0 0 0 0 -1.4072 3.3277 -1.5524 H 0 0 0 0 0 0 -0.9924 1.2109 -0.6755 H 0 0 0 0 0 0 -5.3566 -0.8433 0.4482 H 0 0 0 0 0 0 -6.6116 0.7894 1.5794 H 0 0 0 0 0 0 -7.3608 2.1649 0.7777 H 0 0 0 0 0 0 -7.0109 0.7142 -0.1547 H 0 0 0 0 0 0 -2.6171 -4.4010 -0.0461 H 0 0 0 0 0 0 0.6810 -1.3659 -1.6506 H 0 0 0 0 0 0 -0.0614 0.0640 1.6403 H 0 0 0 0 0 0 1.7314 1.0273 3.0359 H 0 0 0 0 0 0 4.0768 1.1032 2.1914 H 0 0 0 0 0 0 2.8356 -0.7618 -1.4726 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 23 24 3 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815300 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 4.36468 > 0.000102105 > 1 $$$$ ZINC02572485 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.8629 3.9549 -0.9672 C 0 0 0 0 0 0 3.7374 2.9708 -0.6462 C 0 0 0 0 0 0 4.3158 1.6934 -0.4284 O 0 0 0 0 0 0 3.4930 0.6238 -0.1483 C 0 0 0 0 0 0 2.0879 0.7307 -0.0123 C 0 0 0 0 0 0 1.3084 -0.4117 0.2769 C 0 0 0 0 0 0 1.9251 -1.6750 0.4225 C 0 0 0 0 0 0 3.3210 -1.7714 0.2884 C 0 0 0 0 0 0 4.1149 -0.6355 0.0063 C 0 0 0 0 0 0 5.4876 -0.6778 -0.1343 O 0 0 0 0 0 0 6.1515 -1.9242 0.0076 C 0 0 0 0 0 0 7.6508 -1.6965 -0.1941 C 0 0 0 0 0 0 1.2045 -2.7748 0.6860 N 0 0 0 0 0 0 -0.1082 -2.6291 0.8003 C 0 0 0 0 0 0 -0.7880 -1.4967 0.6861 N 0 0 0 0 0 0 -0.0926 -0.3819 0.4284 C 0 0 0 0 0 0 -0.7848 0.7749 0.3331 N 0 0 0 0 0 0 -2.0827 1.1286 0.4387 C 0 0 0 0 0 0 -2.4129 2.3229 1.1145 C 0 0 0 0 0 0 -3.7569 2.7307 1.2255 C 0 0 0 0 0 0 -4.7805 1.9496 0.6551 C 0 0 0 0 0 0 -4.4588 0.7620 -0.0278 C 0 0 0 0 0 0 -3.1154 0.3553 -0.1389 C 0 0 0 0 0 0 -5.9267 -0.3526 -0.8532 Br 0 0 0 0 0 0 4.4705 4.9562 -1.1440 H 0 0 0 0 0 0 5.5756 4.0128 -0.1443 H 0 0 0 0 0 0 5.4079 3.6446 -1.8590 H 0 0 0 0 0 0 3.0338 2.9348 -1.4794 H 0 0 0 0 0 0 3.2026 3.3044 0.2443 H 0 0 0 0 0 0 1.6020 1.6825 -0.1369 H 0 0 0 0 0 0 3.7521 -2.7499 0.4094 H 0 0 0 0 0 0 5.9737 -2.3391 1.0009 H 0 0 0 0 0 0 5.7857 -2.6366 -0.7334 H 0 0 0 0 0 0 8.0400 -0.9928 0.5421 H 0 0 0 0 0 0 8.2056 -2.6293 -0.0942 H 0 0 0 0 0 0 7.8526 -1.2892 -1.1850 H 0 0 0 0 0 0 -0.6809 -3.5205 1.0100 H 0 0 0 0 0 0 -0.1669 1.5655 0.3688 H 0 0 0 0 0 0 -1.6426 2.9333 1.5635 H 0 0 0 0 0 0 -4.0035 3.6420 1.7501 H 0 0 0 0 0 0 -5.8127 2.2571 0.7379 H 0 0 0 0 0 0 -2.8870 -0.5577 -0.6687 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 42 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC02572485 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -92.1609 > 7.23588e-05 > 1 $$$$ ZINC03815298 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.4876 3.5920 -0.5992 C 0 0 0 0 0 0 -2.6513 2.8435 -0.2810 O 0 0 0 0 0 0 -2.5528 1.4714 -0.1950 C 0 0 0 0 0 0 -1.3551 0.7578 -0.4348 C 0 0 0 0 0 0 -1.3091 -0.6509 -0.3206 C 0 0 0 0 0 0 -2.4908 -1.3622 0.0200 C 0 0 0 0 0 0 -3.6778 -0.6457 0.2531 C 0 0 0 0 0 0 -3.7241 0.7642 0.1524 C 0 0 0 0 0 0 -4.8643 1.5084 0.3753 O 0 0 0 0 0 0 -6.0621 0.8299 0.7200 C 0 0 0 0 0 0 -2.5130 -2.7053 0.1262 N 0 0 0 0 0 0 -1.3782 -3.3930 -0.1042 C 0 0 0 0 0 0 -0.1550 -2.7896 -0.4455 C 0 0 0 0 0 0 -0.1080 -1.3774 -0.5470 C 0 0 0 0 0 0 1.0478 -0.7361 -0.8582 N 0 0 0 0 0 0 1.9570 -0.0956 -0.0948 C 0 0 0 0 0 0 1.6285 0.3928 1.1900 C 0 0 0 0 0 0 2.5958 1.0601 1.9663 C 0 0 0 0 0 0 3.8988 1.2430 1.4653 C 0 0 0 0 0 0 4.2330 0.7573 0.1873 C 0 0 0 0 0 0 3.2654 0.0899 -0.5896 C 0 0 0 0 0 0 5.8283 0.9820 -0.4289 Cl 0 0 0 0 0 0 1.0015 -3.6498 -0.6672 C 0 0 0 0 0 0 1.9182 -4.3325 -0.8463 N 0 0 0 0 0 0 -1.7354 4.6533 -0.6087 H 0 0 0 0 0 0 -0.7019 3.4442 0.1430 H 0 0 0 0 0 0 -1.1060 3.3346 -1.5882 H 0 0 0 0 0 0 -0.4538 1.2804 -0.7094 H 0 0 0 0 0 0 -4.5511 -1.2198 0.5114 H 0 0 0 0 0 0 -5.9530 0.2792 1.6552 H 0 0 0 0 0 0 -6.8603 1.5589 0.8584 H 0 0 0 0 0 0 -6.3739 0.1457 -0.0702 H 0 0 0 0 0 0 -1.4548 -4.4673 -0.0102 H 0 0 0 0 0 0 1.4712 -1.1128 -1.6957 H 0 0 0 0 0 0 0.6354 0.2633 1.5953 H 0 0 0 0 0 0 2.3375 1.4310 2.9474 H 0 0 0 0 0 0 4.6431 1.7540 2.0589 H 0 0 0 0 0 0 3.5453 -0.2745 -1.5669 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 23 24 3 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815298 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 4.0826 > 8.7435e-05 > 1 $$$$ ZINC03815059 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -4.9649 2.2334 0.7278 C 0 0 0 0 0 0 -3.7552 1.4838 0.3841 N 0 0 1 0 0 0 -3.0228 2.2572 -0.6450 C 0 0 0 0 0 0 -2.4152 1.3932 -1.7633 C 0 0 0 0 0 0 -1.1675 1.3033 -1.8162 O 0 0 0 0 0 0 -2.9651 1.1373 1.5787 C 0 0 2 0 0 0 -1.5449 0.5873 1.3331 C 0 0 0 0 0 0 -1.5847 -0.7966 0.6710 C 0 0 2 0 0 0 -2.3832 -1.7499 1.5633 C 0 0 1 0 0 0 -3.7905 -1.1762 1.7960 C 0 0 0 0 0 0 -2.4576 -3.0554 0.9111 N 0 0 2 0 0 0 -1.1400 -3.5876 0.5570 C 0 0 0 0 0 0 -0.4306 -2.6530 -0.3089 N 0 0 2 0 0 0 -0.1993 -1.3835 0.3684 C 0 0 1 0 0 0 0.5287 -0.4681 -0.5041 N 0 0 1 0 0 0 1.6519 -0.9754 -1.2784 C 0 0 1 0 0 0 2.1629 0.1811 -2.1565 C 0 0 0 0 0 0 3.3990 -0.2319 -2.9708 C 0 0 0 0 0 0 4.5146 -0.7612 -2.0562 C 0 0 0 0 0 0 4.0047 -1.9188 -1.1840 C 0 0 2 0 0 0 2.7749 -1.5025 -0.3600 C 0 0 0 0 0 0 5.4627 -2.5127 0.0364 Br 0 0 0 0 0 0 -3.2057 0.8076 -2.5341 O 0 5 0 0 0 0 -3.7371 0.1732 2.3738 N 0 0 2 0 0 0 -4.7230 3.2020 1.1678 H 0 0 0 0 0 0 -5.5699 2.4063 -0.1639 H 0 0 0 0 0 0 -5.6045 1.6927 1.4237 H 0 0 0 0 0 0 -3.6915 2.9382 -1.1710 H 0 0 0 0 0 0 -2.2538 2.8859 -0.1967 H 0 0 0 0 0 0 -2.8402 2.0551 2.1570 H 0 0 0 0 0 0 -1.0246 0.5026 2.2867 H 0 0 0 0 0 0 -0.9487 1.2901 0.7544 H 0 0 0 0 0 0 -2.1311 -0.7125 -0.2658 H 0 0 0 0 0 0 -1.8738 -1.8502 2.5227 H 0 0 0 0 0 0 -4.3310 -1.1428 0.8479 H 0 0 0 0 0 0 -4.3557 -1.8388 2.4514 H 0 0 0 0 0 0 -3.0188 -2.9433 0.0711 H 0 0 0 0 0 0 -0.5467 -3.7797 1.4530 H 0 0 0 0 0 0 -1.2461 -4.5411 0.0380 H 0 0 0 0 0 0 -0.9722 -2.4400 -1.1367 H 0 0 0 0 0 0 0.3701 -1.5453 1.2849 H 0 0 0 0 0 0 -0.1162 0.1315 -1.0653 H 0 0 0 0 0 0 1.3064 -1.7733 -1.9368 H 0 0 0 0 0 0 2.4076 1.0406 -1.5306 H 0 0 0 0 0 0 1.3696 0.5134 -2.8295 H 0 0 0 0 0 0 3.1160 -0.9997 -3.6917 H 0 0 0 0 0 0 3.7595 0.6189 -3.5491 H 0 0 0 0 0 0 5.3657 -1.0884 -2.6538 H 0 0 0 0 0 0 4.8745 0.0466 -1.4174 H 0 0 0 0 0 0 3.7409 -2.7714 -1.8108 H 0 0 0 0 0 0 3.0551 -0.7306 0.3578 H 0 0 0 0 0 0 2.4215 -2.3553 0.2199 H 0 0 0 0 0 0 -4.6838 0.5234 2.4209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 6 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 34 1 0 0 0 10 24 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 24 53 1 0 0 0 M CHG 1 23 -1 M END > egfr_clustered_3D_MM.sdf > ZINC03815059 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_6_3_1 > 6_R_2_24_7_30 > 8_R_14_9_7_33 > 9_S_11_10_8_34 > 14_R_13_15_8_41 > 16_S_15_21_17_43 > 20_R_22_21_19_50 > -36.7327 > 0.000109974 > 1 $$$$ ZINC03815201 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 4.6693 -2.4726 0.5753 C 0 0 0 0 0 0 4.6415 -1.0144 0.4159 N 0 0 1 0 0 0 5.3144 -0.5409 -0.8179 C 0 0 0 0 0 0 6.6881 -1.1668 -1.1140 C 0 0 0 0 0 0 7.7002 -0.5514 -0.7133 O 0 0 0 0 0 0 3.3084 -0.4555 0.6163 C 0 0 1 0 0 0 3.3026 1.0811 0.7840 C 0 0 0 0 0 0 1.8695 1.5419 1.0913 C 0 0 2 0 0 0 0.9289 1.0945 -0.0458 C 0 0 1 0 0 0 1.0439 -0.4438 -0.2011 C 0 0 0 0 0 0 -0.5072 1.5723 0.2767 C 0 0 1 0 0 0 -0.4780 3.0044 0.5333 N 0 0 1 0 0 0 0.4108 3.3375 1.6357 C 0 0 0 0 0 0 1.7710 2.9912 1.2568 N 0 0 1 0 0 0 -1.3743 1.3882 -0.8794 N 0 0 2 0 0 0 -2.7946 1.4925 -0.5689 C 0 0 1 0 0 0 -3.5382 1.7916 -1.8839 C 0 0 0 0 0 0 -5.0584 1.8625 -1.6668 C 0 0 0 0 0 0 -5.5893 0.5730 -1.0215 C 0 0 0 0 0 0 -4.8455 0.2722 0.2888 C 0 0 2 0 0 0 -3.3265 0.1913 0.0713 C 0 0 0 0 0 0 -5.4988 -1.4563 1.0284 Br 0 0 0 0 0 0 6.6957 -2.2592 -1.7267 O 0 5 0 0 0 0 2.4265 -0.8320 -0.4820 N 0 0 2 0 0 0 4.2554 -2.9762 -0.2993 H 0 0 0 0 0 0 5.6880 -2.8375 0.7141 H 0 0 0 0 0 0 4.1122 -2.7933 1.4551 H 0 0 0 0 0 0 4.6897 -0.7370 -1.6887 H 0 0 0 0 0 0 5.4614 0.5365 -0.7744 H 0 0 0 0 0 0 2.9213 -0.8837 1.5437 H 0 0 0 0 0 0 3.6590 1.5743 -0.1207 H 0 0 0 0 0 0 3.9823 1.3649 1.5880 H 0 0 0 0 0 0 1.5559 1.0676 2.0225 H 0 0 0 0 0 0 1.2619 1.5594 -0.9768 H 0 0 0 0 0 0 0.4188 -0.7824 -1.0269 H 0 0 0 0 0 0 0.6890 -0.9501 0.6975 H 0 0 0 0 0 0 -0.8816 1.0405 1.1523 H 0 0 0 0 0 0 -0.1024 3.4457 -0.2947 H 0 0 0 0 0 0 0.3550 4.4112 1.8217 H 0 0 0 0 0 0 0.1068 2.8311 2.5541 H 0 0 0 0 0 0 2.4400 3.2980 1.9523 H 0 0 0 0 0 0 -1.1692 0.5075 -1.3314 H 0 0 0 0 0 0 -2.9574 2.3295 0.1131 H 0 0 0 0 0 0 -3.1841 2.7351 -2.3023 H 0 0 0 0 0 0 -3.3157 1.0233 -2.6258 H 0 0 0 0 0 0 -5.2950 2.7165 -1.0308 H 0 0 0 0 0 0 -5.5611 2.0375 -2.6184 H 0 0 0 0 0 0 -6.6599 0.6602 -0.8331 H 0 0 0 0 0 0 -5.4642 -0.2605 -1.7144 H 0 0 0 0 0 0 -5.0678 1.0419 1.0294 H 0 0 0 0 0 0 -3.0991 -0.6617 -0.5696 H 0 0 0 0 0 0 -2.8405 -0.0003 1.0278 H 0 0 0 0 0 0 2.5454 -1.8189 -0.6606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 6 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 34 1 0 0 0 10 24 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 24 53 1 0 0 0 M CHG 1 23 -1 M END > egfr_clustered_3D_MM.sdf > ZINC03815201 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_6_3_1 > 6_S_2_24_7_30 > 8_R_14_9_7_33 > 9_R_11_8_10_34 > 11_R_12_15_9_37 > 16_S_15_21_17_43 > 20_R_22_21_19_50 > 21.5624 > 6.01294e-05 > 1 $$$$ ZINC03815066 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 6.4497 -2.0428 0.0179 C 0 0 0 0 0 0 5.8087 -0.7850 -0.1322 O 0 0 0 0 0 0 4.4305 -0.7363 -0.0685 C 0 0 0 0 0 0 3.6191 -1.8600 0.1924 C 0 0 0 0 0 0 2.2195 -1.7508 0.2596 C 0 0 0 0 0 0 1.6030 -0.4925 0.0477 C 0 0 0 0 0 0 2.4020 0.6502 -0.2352 C 0 0 0 0 0 0 3.8138 0.5178 -0.2667 C 0 0 0 0 0 0 4.6029 1.6154 -0.4859 O 0 0 0 0 0 0 5.0893 2.2020 0.7102 C 0 0 0 0 0 0 1.8044 1.8803 -0.4292 O 0 0 0 0 0 0 2.1751 2.5801 -1.6121 C 0 0 0 0 0 0 0.1897 -0.4912 0.1355 C 0 0 0 0 0 0 -0.4996 -1.6081 0.4107 N 0 0 0 0 0 0 0.1872 -2.7246 0.5904 C 0 0 0 0 0 0 1.5036 -2.8537 0.5276 N 0 0 0 0 0 0 -0.5297 0.6360 -0.0423 N 0 0 0 0 0 0 -1.7950 1.0404 0.1896 C 0 0 0 0 0 0 -2.0066 2.3240 0.7364 C 0 0 0 0 0 0 -3.3142 2.7900 0.9767 C 0 0 0 0 0 0 -4.4207 1.9769 0.6648 C 0 0 0 0 0 0 -4.2184 0.6995 0.1098 C 0 0 0 0 0 0 -2.9112 0.2348 -0.1306 C 0 0 0 0 0 0 -5.8069 -0.4612 -0.3467 Br 0 0 0 0 0 0 6.1294 -2.7478 -0.7504 H 0 0 0 0 0 0 7.5268 -1.9116 -0.0838 H 0 0 0 0 0 0 6.2613 -2.4703 1.0036 H 0 0 0 0 0 0 4.0376 -2.8383 0.3576 H 0 0 0 0 0 0 4.2682 2.5141 1.3574 H 0 0 0 0 0 0 5.7286 1.5137 1.2645 H 0 0 0 0 0 0 5.6799 3.0855 0.4689 H 0 0 0 0 0 0 2.9815 3.2858 -1.4126 H 0 0 0 0 0 0 1.3216 3.1542 -1.9722 H 0 0 0 0 0 0 2.4836 1.9089 -2.4158 H 0 0 0 0 0 0 -0.3814 -3.6165 0.8089 H 0 0 0 0 0 0 0.1259 1.4027 -0.1591 H 0 0 0 0 0 0 -1.1680 2.9596 0.9831 H 0 0 0 0 0 0 -3.4680 3.7712 1.4011 H 0 0 0 0 0 0 -5.4256 2.3288 0.8471 H 0 0 0 0 0 0 -2.7755 -0.7456 -0.5624 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815066 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -65.8382 > 0.00015429 > 1 $$$$ ZINC04617768 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 2.0889 2.5348 1.6450 C 0 0 0 0 0 0 1.6647 1.0637 1.7867 C 0 0 0 0 0 0 1.6298 0.3556 0.4195 C 0 0 1 0 0 0 2.9985 0.4743 -0.2852 C 0 0 0 0 0 0 3.4145 1.9465 -0.4286 C 0 0 1 0 0 0 3.4452 2.6584 0.9326 C 0 0 0 0 0 0 5.2229 2.0397 -1.2536 Br 0 0 0 0 0 0 1.2946 -1.0446 0.6450 N 0 0 2 0 0 0 0.7467 -1.6968 -0.5365 C 0 0 2 0 0 0 -0.7886 -1.8517 -0.5071 C 0 0 2 0 0 0 -1.5693 -0.5450 -0.3135 C 0 0 0 0 0 0 -3.0833 -0.8084 -0.3668 C 0 0 2 0 0 0 -2.7661 -3.1024 0.4261 C 0 0 0 0 0 0 -1.2468 -2.8933 0.5259 C 0 0 1 0 0 0 -0.5255 -4.1383 0.3072 N 0 0 2 0 0 0 0.9216 -3.9587 0.3889 C 0 0 0 0 0 0 1.3478 -3.0171 -0.6407 N 0 0 2 0 0 0 -3.8086 0.3935 -0.0089 N 0 0 2 0 0 0 -5.2546 0.3073 -0.1899 C 0 0 0 0 0 0 -5.8330 1.7251 -0.1567 C 0 0 2 0 0 0 -7.3330 1.7917 -0.4781 C 0 0 0 0 0 0 -7.6792 3.1524 -0.6988 O 0 0 0 0 0 0 -5.2007 2.4753 -1.1719 O 0 0 0 0 0 0 -3.4722 -1.8310 0.5992 N 0 0 1 0 0 0 1.3294 3.0831 1.0860 H 0 0 0 0 0 0 2.1437 3.0019 2.6289 H 0 0 0 0 0 0 2.3623 0.5534 2.4535 H 0 0 0 0 0 0 0.6855 1.0150 2.2650 H 0 0 0 0 0 0 0.8606 0.8298 -0.1921 H 0 0 0 0 0 0 3.7564 -0.0619 0.2882 H 0 0 0 0 0 0 2.9738 0.0088 -1.2706 H 0 0 0 0 0 0 2.7301 2.4608 -1.1046 H 0 0 0 0 0 0 3.7071 3.7090 0.8005 H 0 0 0 0 0 0 4.2266 2.2221 1.5567 H 0 0 0 0 0 0 0.5986 -1.1091 1.3755 H 0 0 0 0 0 0 1.0327 -1.1499 -1.4367 H 0 0 0 0 0 0 -1.0728 -2.2297 -1.4913 H 0 0 0 0 0 0 -1.2888 0.1695 -1.0880 H 0 0 0 0 0 0 -1.3059 -0.0911 0.6424 H 0 0 0 0 0 0 -3.3519 -1.1253 -1.3774 H 0 0 0 0 0 0 -3.0244 -3.5403 -0.5392 H 0 0 0 0 0 0 -3.0927 -3.8148 1.1849 H 0 0 0 0 0 0 -1.0146 -2.5248 1.5261 H 0 0 0 0 0 0 -0.7539 -4.5032 -0.6121 H 0 0 0 0 0 0 1.4292 -4.9116 0.2316 H 0 0 0 0 0 0 1.2179 -3.6050 1.3785 H 0 0 0 0 0 0 2.3532 -2.9098 -0.5950 H 0 0 0 0 0 0 -3.5276 1.1767 -0.6032 H 0 0 0 0 0 0 -5.4892 -0.1582 -1.1485 H 0 0 0 0 0 0 -5.7062 -0.3152 0.5838 H 0 0 0 0 0 0 -5.6398 2.1972 0.8087 H 0 0 0 0 0 0 -7.5657 1.2114 -1.3729 H 0 0 0 0 0 0 -7.9201 1.3770 0.3430 H 0 0 0 0 0 0 -8.6111 3.2066 -0.8580 H 0 0 0 0 0 0 -5.8137 3.1927 -1.3134 H 0 0 0 0 0 0 -3.2808 -1.4723 1.5287 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 18 1 0 0 0 12 24 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 24 56 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC04617768 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_29 > 5_R_7_4_6_32 > 9_S_17_8_10_36 > 10_R_9_14_11_37 > 12_S_18_24_11_40 > 14_S_15_13_10_43 > 20_R_23_21_19_51 > -35.2841 > 0.000103923 > 1 $$$$ ZINC03815198 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -5.0076 2.2753 -0.3975 C 0 0 0 0 0 0 -3.5983 2.3484 -1.0075 C 0 0 0 0 0 0 -2.5256 1.8798 -0.0065 C 0 0 1 0 0 0 -2.8425 0.4550 0.4993 C 0 0 0 0 0 0 -4.2505 0.3908 1.1097 C 0 0 1 0 0 0 -5.3215 0.8604 0.1133 C 0 0 0 0 0 0 -4.6418 -1.4822 1.6569 Br 0 0 0 0 0 0 -1.2364 1.9236 -0.6872 N 0 0 1 0 0 0 -0.0980 1.9525 0.2211 C 0 0 1 0 0 0 1.2112 1.6559 -0.5478 C 0 0 2 0 0 0 1.3251 0.1856 -1.0035 C 0 0 0 0 0 0 3.7797 0.2672 -1.0064 C 0 0 1 0 0 0 3.7184 1.6863 -0.3933 C 0 0 0 0 0 0 2.4102 1.9443 0.3699 C 0 0 1 0 0 0 2.3310 3.3197 0.8610 N 0 0 1 0 0 0 1.1074 3.4873 1.6300 C 0 0 0 0 0 0 -0.0315 3.3076 0.7444 N 0 0 1 0 0 0 4.0016 -0.7547 0.0132 N 0 0 2 0 0 0 4.7983 -1.9288 -0.3645 C 0 0 0 0 0 0 4.8293 -2.8826 0.8451 C 0 0 0 0 0 0 3.4987 -3.2349 1.2050 O 0 0 0 0 0 0 4.3006 -2.6229 -1.6556 C 0 0 0 0 0 0 2.9291 -2.9298 -1.5103 O 0 0 0 0 0 0 2.5647 -0.0465 -1.7494 N 0 0 1 0 0 0 -5.0859 2.9884 0.4242 H 0 0 0 0 0 0 -5.7489 2.5766 -1.1384 H 0 0 0 0 0 0 -3.3892 3.3722 -1.3217 H 0 0 0 0 0 0 -3.5655 1.7364 -1.9101 H 0 0 0 0 0 0 -2.5191 2.5743 0.8360 H 0 0 0 0 0 0 -2.7752 -0.2583 -0.3234 H 0 0 0 0 0 0 -2.1183 0.1354 1.2483 H 0 0 0 0 0 0 -4.2877 1.0026 2.0125 H 0 0 0 0 0 0 -6.3055 0.8401 0.5834 H 0 0 0 0 0 0 -5.3679 0.1693 -0.7297 H 0 0 0 0 0 0 -1.1550 1.1443 -1.3259 H 0 0 0 0 0 0 -0.2131 1.2394 1.0383 H 0 0 0 0 0 0 1.2679 2.3037 -1.4255 H 0 0 0 0 0 0 0.4873 -0.0703 -1.6517 H 0 0 0 0 0 0 1.2718 -0.4858 -0.1458 H 0 0 0 0 0 0 4.6162 0.2616 -1.7079 H 0 0 0 0 0 0 3.8074 2.4152 -1.2006 H 0 0 0 0 0 0 4.5804 1.8478 0.2547 H 0 0 0 0 0 0 2.3768 1.2681 1.2257 H 0 0 0 0 0 0 3.1360 3.5209 1.4406 H 0 0 0 0 0 0 1.0781 4.4974 2.0417 H 0 0 0 0 0 0 1.0630 2.7920 2.4710 H 0 0 0 0 0 0 0.0793 3.9362 -0.0387 H 0 0 0 0 0 0 3.1196 -1.1009 0.3801 H 0 0 0 0 0 0 5.8240 -1.6075 -0.5546 H 0 0 0 0 0 0 5.4045 -3.7819 0.6185 H 0 0 0 0 0 0 5.3161 -2.3978 1.6934 H 0 0 0 0 0 0 3.5238 -3.6840 2.0394 H 0 0 0 0 0 0 4.4530 -2.0017 -2.5391 H 0 0 0 0 0 0 4.8574 -3.5454 -1.8259 H 0 0 0 0 0 0 2.8263 -3.1851 -0.5927 H 0 0 0 0 0 0 2.5968 -1.0299 -2.0293 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 24 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 24 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 24 56 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815198 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_29 > 5_R_7_4_6_32 > 9_R_17_8_10_36 > 10_R_9_14_11_37 > 12_R_18_24_13_40 > 14_R_15_10_13_43 > 21.9755 > 0.00010236 > 1 $$$$ ZINC04617774 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 5.5606 0.8147 1.5736 C 0 0 0 0 0 0 4.0516 0.9606 1.8286 C 0 0 0 0 0 0 3.2705 1.1270 0.5115 C 0 0 1 0 0 0 3.5648 -0.0497 -0.4452 C 0 0 0 0 0 0 5.0737 -0.1901 -0.6955 C 0 0 1 0 0 0 5.8540 -0.3522 0.6179 C 0 0 0 0 0 0 5.3992 -1.7785 -1.8493 Br 0 0 0 0 0 0 1.8514 1.1936 0.8460 N 0 0 1 0 0 0 1.0282 1.7811 -0.2032 C 0 0 1 0 0 0 -0.4723 1.5788 0.1153 C 0 0 2 0 0 0 -0.9336 0.1054 0.0155 C 0 0 0 0 0 0 -3.1605 0.7119 -0.6333 C 0 0 2 0 0 0 -2.8034 2.2129 -0.5842 C 0 0 0 0 0 0 -1.3076 2.4050 -0.8813 C 0 0 1 0 0 0 -0.9070 3.8070 -0.7914 N 0 0 1 0 0 0 0.4953 3.9302 -1.1620 C 0 0 0 0 0 0 1.3043 3.2093 -0.1914 N 0 0 1 0 0 0 -4.5655 0.5050 -0.3211 N 0 0 1 0 0 0 -5.0446 -0.8716 -0.4101 C 0 0 0 0 0 0 -6.4642 -0.9344 0.1652 C 0 0 1 0 0 0 -7.0311 -2.3586 0.2575 C 0 0 0 0 0 0 -8.2184 -2.3162 1.0375 O 0 0 0 0 0 0 -6.4265 -0.4658 1.4962 O 0 0 0 0 0 0 -2.3565 -0.0135 0.3415 N 0 0 2 0 0 0 5.9500 1.7421 1.1516 H 0 0 0 0 0 0 6.0839 0.6627 2.5182 H 0 0 0 0 0 0 3.8730 1.8204 2.4762 H 0 0 0 0 0 0 3.6935 0.0853 2.3725 H 0 0 0 0 0 0 3.5859 2.0627 0.0459 H 0 0 0 0 0 0 3.1836 -0.9806 -0.0233 H 0 0 0 0 0 0 3.0607 0.0887 -1.4016 H 0 0 0 0 0 0 5.4388 0.6819 -1.2407 H 0 0 0 0 0 0 6.9238 -0.4108 0.4134 H 0 0 0 0 0 0 5.5792 -1.2939 1.0954 H 0 0 0 0 0 0 1.5190 0.2672 1.0747 H 0 0 0 0 0 0 1.2590 1.3590 -1.1823 H 0 0 0 0 0 0 -0.6689 1.9395 1.1275 H 0 0 0 0 0 0 -0.7424 -0.2944 -0.9816 H 0 0 0 0 0 0 -0.3690 -0.5102 0.7156 H 0 0 0 0 0 0 -2.9507 0.3235 -1.6324 H 0 0 0 0 0 0 -3.4026 2.7545 -1.3174 H 0 0 0 0 0 0 -3.0511 2.6341 0.3916 H 0 0 0 0 0 0 -1.1124 2.0496 -1.8948 H 0 0 0 0 0 0 -1.4799 4.3730 -1.4059 H 0 0 0 0 0 0 0.7801 4.9836 -1.1461 H 0 0 0 0 0 0 0.6770 3.5604 -2.1734 H 0 0 0 0 0 0 1.0886 3.5674 0.7283 H 0 0 0 0 0 0 -4.8231 0.8390 0.6074 H 0 0 0 0 0 0 -4.4003 -1.5434 0.1591 H 0 0 0 0 0 0 -5.0282 -1.2174 -1.4441 H 0 0 0 0 0 0 -7.1412 -0.3034 -0.4142 H 0 0 0 0 0 0 -7.2437 -2.7524 -0.7376 H 0 0 0 0 0 0 -6.3135 -3.0320 0.7300 H 0 0 0 0 0 0 -8.5852 -3.1880 1.0798 H 0 0 0 0 0 0 -7.2239 -0.8308 1.8706 H 0 0 0 0 0 0 -2.5110 0.3804 1.2599 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 24 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 24 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 24 56 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC04617774 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_29 > 5_R_7_4_6_32 > 9_R_17_8_10_36 > 10_R_9_14_11_37 > 12_S_18_24_13_40 > 14_R_15_10_13_43 > 20_S_23_21_19_51 > 16.3659 > 9.94677e-05 > 1 $$$$ ZINC03815064 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -5.6327 0.8620 -1.2419 C 0 0 0 0 0 0 -4.1680 1.1457 -1.6123 C 0 0 0 0 0 0 -3.2579 1.1239 -0.3699 C 0 0 1 0 0 0 -3.3920 -0.2219 0.3767 C 0 0 0 0 0 0 -4.8582 -0.4951 0.7469 C 0 0 1 0 0 0 -5.7683 -0.4714 -0.4905 C 0 0 0 0 0 0 -4.9965 -2.2763 1.6238 Br 0 0 0 0 0 0 -1.8901 1.3488 -0.8231 N 0 0 1 0 0 0 -0.9874 1.7979 0.2289 C 0 0 1 0 0 0 0.4809 1.7191 -0.2535 C 0 0 2 0 0 0 1.0009 0.2698 -0.4154 C 0 0 0 0 0 0 3.2599 0.9000 0.1001 C 0 0 2 0 0 0 2.8411 2.3725 0.2939 C 0 0 0 0 0 0 1.3825 2.4336 0.7705 C 0 0 1 0 0 0 0.9156 3.8069 0.9554 N 0 0 1 0 0 0 -0.4409 3.7822 1.4792 C 0 0 0 0 0 0 -1.3167 3.1934 0.4783 N 0 0 1 0 0 0 4.6120 0.8482 -0.4102 N 0 0 1 0 0 0 5.1869 -0.4943 -0.2748 C 0 0 0 0 0 0 6.6318 -0.5474 -0.8016 C 0 0 0 0 0 0 7.2238 -1.9613 -0.7281 C 0 0 0 0 0 0 6.4800 -2.8992 -0.3613 O 0 0 0 0 0 0 2.3902 0.2630 -0.8777 N 0 0 1 0 0 0 8.4227 -2.0786 -1.0590 O 0 5 0 0 0 0 -6.0147 1.6739 -0.6219 H 0 0 0 0 0 0 -6.2468 0.8461 -2.1428 H 0 0 0 0 0 0 -4.0974 2.1164 -2.1055 H 0 0 0 0 0 0 -3.8308 0.4055 -2.3395 H 0 0 0 0 0 0 -3.5632 1.9384 0.2897 H 0 0 0 0 0 0 -3.0197 -1.0359 -0.2468 H 0 0 0 0 0 0 -2.7905 -0.2260 1.2856 H 0 0 0 0 0 0 -5.1957 0.2458 1.4732 H 0 0 0 0 0 0 -6.8059 -0.6329 -0.1956 H 0 0 0 0 0 0 -5.5046 -1.2947 -1.1561 H 0 0 0 0 0 0 -1.5233 0.5140 -1.2598 H 0 0 0 0 0 0 -1.1066 1.2121 1.1414 H 0 0 0 0 0 0 0.5692 2.2277 -1.2164 H 0 0 0 0 0 0 0.3944 -0.2651 -1.1459 H 0 0 0 0 0 0 0.9201 -0.2759 0.5260 H 0 0 0 0 0 0 3.2084 0.3768 1.0580 H 0 0 0 0 0 0 2.9554 2.9255 -0.6399 H 0 0 0 0 0 0 3.4993 2.8467 1.0228 H 0 0 0 0 0 0 1.3179 1.9139 1.7280 H 0 0 0 0 0 0 1.5376 4.2901 1.5915 H 0 0 0 0 0 0 -0.7667 4.8048 1.6754 H 0 0 0 0 0 0 -0.4986 3.2354 2.4228 H 0 0 0 0 0 0 -1.1695 3.6952 -0.3860 H 0 0 0 0 0 0 4.6343 1.1340 -1.3787 H 0 0 0 0 0 0 5.1778 -0.8049 0.7711 H 0 0 0 0 0 0 4.5877 -1.2220 -0.8235 H 0 0 0 0 0 0 6.6772 -0.2257 -1.8410 H 0 0 0 0 0 0 7.2735 0.1191 -0.2264 H 0 0 0 0 0 0 2.7107 -0.6912 -1.0001 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 23 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 23 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 23 53 1 0 0 0 M CHG 1 24 -1 M END > egfr_clustered_3D_MM.sdf > ZINC03815064 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_29 > 5_R_7_4_6_32 > 9_R_17_8_10_36 > 10_R_9_14_11_37 > 12_R_23_18_13_40 > 14_R_15_10_13_43 > 18.8105 > 7.55304e-05 > 1 $$$$ ZINC03815087 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -6.6648 3.0403 -2.0090 C 0 0 0 0 0 0 -7.0018 2.3488 0.3219 C 0 0 0 0 0 0 -4.9831 1.6102 -0.9175 C 0 0 0 0 0 0 -3.9889 1.5274 0.2561 C 0 0 0 0 0 0 -3.0046 0.4949 -0.0250 N 0 0 2 0 0 0 -2.1333 0.2544 1.1128 C 0 0 2 0 0 0 -0.7719 -0.2700 0.6211 C 0 0 0 0 0 0 -0.8496 -1.7073 0.0814 C 0 0 2 0 0 0 -1.4612 -2.5873 1.1848 C 0 0 1 0 0 0 -2.8599 -2.0764 1.5539 C 0 0 0 0 0 0 -1.4973 -3.9802 0.7514 N 0 0 2 0 0 0 -0.1921 -4.4802 0.3163 C 0 0 0 0 0 0 0.3011 -3.6452 -0.7726 N 0 0 2 0 0 0 0.5224 -2.2854 -0.3138 C 0 0 1 0 0 0 1.0841 -1.5774 -1.4537 N 0 0 1 0 0 0 2.4711 -1.1848 -1.2253 C 0 0 1 0 0 0 3.1013 -0.8683 -2.5954 C 0 0 0 0 0 0 4.5498 -0.3732 -2.4495 C 0 0 0 0 0 0 4.6296 0.8534 -1.5278 C 0 0 0 0 0 0 4.0022 0.5480 -0.1595 C 0 0 2 0 0 0 2.5583 0.0453 -0.2964 C 0 0 0 0 0 0 4.0021 2.2043 0.9436 Br 0 0 0 0 0 0 -6.0063 2.6721 -0.7316 N 0 3 0 0 0 0 -2.7912 -0.6865 2.0173 N 0 0 2 0 0 0 -7.2148 2.1959 -2.4290 H 0 0 0 0 0 0 -7.3687 3.8620 -1.8653 H 0 0 0 0 0 0 -5.9336 3.3680 -2.7500 H 0 0 0 0 0 0 -6.5306 2.2030 1.2943 H 0 0 0 0 0 0 -7.7230 3.1597 0.4382 H 0 0 0 0 0 0 -7.5572 1.4413 0.0775 H 0 0 0 0 0 0 -4.4191 1.8145 -1.8299 H 0 0 0 0 0 0 -5.4724 0.6456 -1.0710 H 0 0 0 0 0 0 -4.5063 1.2776 1.1830 H 0 0 0 0 0 0 -3.4805 2.4812 0.4108 H 0 0 0 0 0 0 -2.4020 0.7427 -0.8037 H 0 0 0 0 0 0 -1.9470 1.1980 1.6317 H 0 0 0 0 0 0 -0.0708 -0.2466 1.4565 H 0 0 0 0 0 0 -0.3566 0.3962 -0.1348 H 0 0 0 0 0 0 -1.5084 -1.7124 -0.7881 H 0 0 0 0 0 0 -0.8271 -2.5201 2.0712 H 0 0 0 0 0 0 -3.5275 -2.1529 0.6947 H 0 0 0 0 0 0 -3.2843 -2.7062 2.3373 H 0 0 0 0 0 0 -2.2107 -4.1265 0.0456 H 0 0 0 0 0 0 0.5219 -4.4792 1.1429 H 0 0 0 0 0 0 -0.2747 -5.5135 -0.0253 H 0 0 0 0 0 0 -0.3843 -3.6678 -1.5116 H 0 0 0 0 0 0 1.1979 -2.2904 0.5452 H 0 0 0 0 0 0 1.1151 -2.2367 -2.2169 H 0 0 0 0 0 0 3.0158 -2.0226 -0.7839 H 0 0 0 0 0 0 2.5142 -0.1057 -3.1099 H 0 0 0 0 0 0 3.0871 -1.7536 -3.2326 H 0 0 0 0 0 0 5.1730 -1.1743 -2.0495 H 0 0 0 0 0 0 4.9590 -0.1267 -3.4299 H 0 0 0 0 0 0 5.6678 1.1645 -1.4032 H 0 0 0 0 0 0 4.1101 1.6931 -1.9918 H 0 0 0 0 0 0 4.6052 -0.1908 0.3713 H 0 0 0 0 0 0 1.9391 0.8500 -0.6940 H 0 0 0 0 0 0 2.1730 -0.1878 0.6954 H 0 0 0 0 0 0 -5.5087 3.4978 -0.4248 H 0 0 0 0 0 0 -3.7063 -0.3671 2.3070 H 0 0 0 0 0 0 1 23 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 23 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 40 1 0 0 0 10 24 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 56 1 0 0 0 21 57 1 0 0 0 21 58 1 0 0 0 23 59 1 0 0 0 24 60 1 0 0 0 M CHG 1 23 1 M END > egfr_clustered_3D_MM.sdf > ZINC03815087 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 6_S_24_5_7_36 > 8_R_14_9_7_39 > 9_S_11_10_8_40 > 14_R_13_15_8_47 > 16_S_15_21_17_49 > 20_R_22_21_19_56 > 0.285839 > 4.31013e-05 > 1 $$$$ ZINC03815040 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 3.8354 -1.2946 -2.4554 C 0 0 0 0 0 0 2.6903 -0.2811 -2.2957 C 0 0 0 0 0 0 2.0673 -0.3459 -0.8878 C 0 0 1 0 0 0 3.1531 -0.1461 0.1927 C 0 0 0 0 0 0 4.2942 -1.1611 0.0265 C 0 0 1 0 0 0 4.9118 -1.0926 -1.3779 C 0 0 0 0 0 0 5.7045 -0.7836 1.3783 Br 0 0 0 0 0 0 1.0424 0.6894 -0.8130 N 0 0 2 0 0 0 0.1743 0.5662 0.3516 C 0 0 2 0 0 0 -1.3173 0.7566 0.0107 C 0 0 2 0 0 0 -1.8456 -0.1834 -1.0858 C 0 0 0 0 0 0 -3.3423 0.0427 -1.3739 C 0 0 1 0 0 0 -3.1759 2.3633 -0.5097 C 0 0 0 0 0 0 -1.6595 2.2151 -0.3238 C 0 0 1 0 0 0 -1.1733 3.0810 0.7395 N 0 0 2 0 0 0 0.2662 2.9401 0.9380 C 0 0 0 0 0 0 0.5594 1.5678 1.3367 N 0 0 2 0 0 0 -4.1662 -0.4767 -0.2932 N 0 0 2 0 0 0 -5.6078 -0.4980 -0.5909 C 0 0 0 0 0 0 -6.3703 -1.1009 0.5939 C 0 0 1 0 0 0 -7.8379 -1.4323 0.2921 C 0 0 0 0 0 0 -8.2714 -2.2267 1.3695 O 0 0 0 0 0 0 -5.6902 -2.3076 0.8665 O 0 0 0 0 0 0 -3.6600 1.4603 -1.5606 N 0 0 1 0 0 0 3.4399 -2.3093 -2.3938 H 0 0 0 0 0 0 4.2815 -1.1977 -3.4459 H 0 0 0 0 0 0 3.0751 0.7229 -2.4853 H 0 0 0 0 0 0 1.9325 -0.4706 -3.0570 H 0 0 0 0 0 0 1.6013 -1.3253 -0.7623 H 0 0 0 0 0 0 3.5562 0.8660 0.1279 H 0 0 0 0 0 0 2.7314 -0.2511 1.1924 H 0 0 0 0 0 0 3.9265 -2.1689 0.2247 H 0 0 0 0 0 0 5.6943 -1.8456 -1.4807 H 0 0 0 0 0 0 5.3949 -0.1246 -1.5199 H 0 0 0 0 0 0 0.4611 0.6256 -1.6367 H 0 0 0 0 0 0 0.2919 -0.4212 0.8029 H 0 0 0 0 0 0 -1.8627 0.5007 0.9208 H 0 0 0 0 0 0 -1.6664 -1.2234 -0.8094 H 0 0 0 0 0 0 -1.2899 -0.0193 -2.0088 H 0 0 0 0 0 0 -3.5876 -0.5023 -2.2883 H 0 0 0 0 0 0 -3.6923 2.1593 0.4289 H 0 0 0 0 0 0 -3.4163 3.3954 -0.7693 H 0 0 0 0 0 0 -1.1617 2.4906 -1.2549 H 0 0 0 0 0 0 -1.6403 2.8506 1.6104 H 0 0 0 0 0 0 0.6072 3.6190 1.7211 H 0 0 0 0 0 0 0.8164 3.2025 0.0318 H 0 0 0 0 0 0 1.5520 1.4896 1.5125 H 0 0 0 0 0 0 -4.0112 0.0903 0.5355 H 0 0 0 0 0 0 -5.9821 0.5076 -0.7920 H 0 0 0 0 0 0 -5.7949 -1.0844 -1.4922 H 0 0 0 0 0 0 -6.2991 -0.4450 1.4640 H 0 0 0 0 0 0 -8.4494 -0.5338 0.2004 H 0 0 0 0 0 0 -7.9303 -2.0018 -0.6338 H 0 0 0 0 0 0 -7.5017 -2.7514 1.5790 H 0 0 0 0 0 0 -4.8080 -2.1296 0.5465 H 0 0 0 0 0 0 -3.2646 1.7701 -2.4450 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 18 1 0 0 0 12 24 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 24 56 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815040 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_29 > 5_R_7_4_6_32 > 9_S_17_8_10_36 > 10_R_9_14_11_37 > 12_R_18_24_11_40 > 14_S_15_13_10_43 > 20_S_23_21_19_51 > -34.6846 > 6.95592e-05 > 1 $$$$ ZINC03815049 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 4.9180 0.2238 -2.2879 C 0 0 0 0 0 0 3.4142 -0.0927 -2.2525 C 0 0 0 0 0 0 3.0156 -0.8216 -0.9541 C 0 0 1 0 0 0 3.4477 0.0008 0.2814 C 0 0 0 0 0 0 4.9535 0.3080 0.2368 C 0 0 1 0 0 0 5.3427 1.0380 -1.0566 C 0 0 0 0 0 0 5.4492 1.4385 1.7983 Br 0 0 0 0 0 0 1.5697 -1.0200 -0.9952 N 0 0 2 0 0 0 1.0117 -1.8570 0.0608 C 0 0 1 0 0 0 -0.5158 -1.9651 -0.0915 C 0 0 2 0 0 0 -1.2468 -0.6223 0.0540 C 0 0 0 0 0 0 -2.7625 -0.8374 -0.0831 C 0 0 2 0 0 0 -2.5791 -3.0813 0.8646 C 0 0 0 0 0 0 -1.0569 -2.9116 0.9977 C 0 0 1 0 0 0 -0.3677 -4.1970 0.9202 N 0 0 2 0 0 0 1.0875 -4.0666 0.9941 C 0 0 0 0 0 0 1.5576 -3.2014 -0.0806 N 0 0 1 0 0 0 -3.4446 0.4178 0.1299 N 0 0 1 0 0 0 -4.8220 0.3684 -0.3724 C 0 0 0 0 0 0 -5.5528 1.7065 -0.1644 C 0 0 0 0 0 0 -7.0135 1.6477 -0.6320 C 0 0 0 0 0 0 -7.4655 0.5525 -1.0367 O 0 0 0 0 0 0 -3.2445 -1.7800 0.9206 N 0 0 2 0 0 0 -7.6621 2.7132 -0.5617 O 0 5 0 0 0 0 5.4868 -0.7060 -2.3279 H 0 0 0 0 0 0 5.1597 0.7741 -3.1977 H 0 0 0 0 0 0 2.8515 0.8386 -2.3410 H 0 0 0 0 0 0 3.1516 -0.6967 -3.1218 H 0 0 0 0 0 0 3.5174 -1.7903 -0.9356 H 0 0 0 0 0 0 2.8824 0.9332 0.3227 H 0 0 0 0 0 0 3.2291 -0.5375 1.2032 H 0 0 0 0 0 0 5.5164 -0.6219 0.3264 H 0 0 0 0 0 0 6.4182 1.2180 -1.0767 H 0 0 0 0 0 0 4.8640 2.0183 -1.0824 H 0 0 0 0 0 0 1.2523 -1.3071 -1.9080 H 0 0 0 0 0 0 1.2536 -1.4492 1.0435 H 0 0 0 0 0 0 -0.7594 -2.3725 -1.0740 H 0 0 0 0 0 0 -1.0070 -0.1699 1.0172 H 0 0 0 0 0 0 -0.9063 0.0783 -0.7093 H 0 0 0 0 0 0 -2.9774 -1.2017 -1.0906 H 0 0 0 0 0 0 -2.8233 -3.5807 -0.0740 H 0 0 0 0 0 0 -2.9525 -3.7209 1.6655 H 0 0 0 0 0 0 -0.8520 -2.4640 1.9723 H 0 0 0 0 0 0 -0.6604 -4.7024 0.0912 H 0 0 0 0 0 0 1.3904 -3.6549 1.9593 H 0 0 0 0 0 0 1.5620 -5.0451 0.9067 H 0 0 0 0 0 0 1.2967 -3.5991 -0.9680 H 0 0 0 0 0 0 -3.4467 0.6565 1.1110 H 0 0 0 0 0 0 -4.8262 0.1231 -1.4357 H 0 0 0 0 0 0 -5.3831 -0.4187 0.1330 H 0 0 0 0 0 0 -5.5548 1.9871 0.8878 H 0 0 0 0 0 0 -5.0533 2.5044 -0.7129 H 0 0 0 0 0 0 -4.2455 -1.9053 0.7882 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 18 1 0 0 0 12 23 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 23 53 1 0 0 0 M CHG 1 24 -1 M END > egfr_clustered_3D_MM.sdf > ZINC03815049 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_29 > 5_R_7_4_6_32 > 9_R_17_8_10_36 > 10_R_9_14_11_37 > 12_R_23_18_11_40 > 14_S_15_13_10_43 > -29.0562 > 7.17534e-05 > 1 $$$$ ZINC03815243 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 7.4511 -1.5555 0.9470 C 0 0 0 0 0 0 8.1775 -0.0993 -0.9066 C 0 0 0 0 0 0 6.2580 -1.6315 -1.2311 C 0 0 0 0 0 0 4.7948 -1.6741 -0.7693 C 0 0 0 0 0 0 4.3617 -0.2949 -0.5608 N 0 0 2 0 0 0 3.0648 -0.2072 0.0839 C 0 0 1 0 0 0 2.8921 1.2528 0.5652 C 0 0 0 0 0 0 1.4587 1.5087 1.0514 C 0 0 2 0 0 0 0.4842 1.1742 -0.0908 C 0 0 1 0 0 0 0.7126 -0.3046 -0.4751 C 0 0 0 0 0 0 -0.9628 1.4728 0.3694 C 0 0 1 0 0 0 -1.0151 2.8449 0.8442 N 0 0 1 0 0 0 -0.0907 3.0877 1.9389 C 0 0 0 0 0 0 1.2716 2.8987 1.4598 N 0 0 1 0 0 0 -1.8810 1.3991 -0.7590 N 0 0 2 0 0 0 -3.2879 1.3952 -0.3692 C 0 0 1 0 0 0 -4.1162 1.8105 -1.5997 C 0 0 0 0 0 0 -5.6247 1.7612 -1.3060 C 0 0 0 0 0 0 -6.0521 0.3707 -0.8103 C 0 0 0 0 0 0 -5.2261 -0.0474 0.4158 C 0 0 2 0 0 0 -3.7191 -0.0025 0.1269 C 0 0 0 0 0 0 -5.7261 -1.8997 0.9434 Br 0 0 0 0 0 0 7.0467 -0.8183 -0.2742 N 0 3 0 0 0 0 2.0856 -0.5399 -0.9387 N 0 0 2 0 0 0 7.9340 -0.8863 1.6609 H 0 0 0 0 0 0 6.5891 -1.9945 1.4507 H 0 0 0 0 0 0 8.1514 -2.3585 0.7113 H 0 0 0 0 0 0 7.8317 0.5266 -1.7310 H 0 0 0 0 0 0 8.6727 0.5569 -0.1889 H 0 0 0 0 0 0 8.9207 -0.7965 -1.2973 H 0 0 0 0 0 0 6.6726 -2.6367 -1.3293 H 0 0 0 0 0 0 6.2942 -1.1857 -2.2273 H 0 0 0 0 0 0 4.6971 -2.2471 0.1545 H 0 0 0 0 0 0 4.1712 -2.1666 -1.5182 H 0 0 0 0 0 0 4.2128 0.1812 -1.4484 H 0 0 0 0 0 0 2.9847 -0.8883 0.9347 H 0 0 0 0 0 0 3.1206 1.9506 -0.2432 H 0 0 0 0 0 0 3.5992 1.4656 1.3677 H 0 0 0 0 0 0 1.2526 0.8623 1.9063 H 0 0 0 0 0 0 0.7155 1.8021 -0.9546 H 0 0 0 0 0 0 0.0271 -0.5852 -1.2752 H 0 0 0 0 0 0 0.4874 -0.9541 0.3725 H 0 0 0 0 0 0 -1.2467 0.7877 1.1694 H 0 0 0 0 0 0 -0.7919 3.4662 0.0790 H 0 0 0 0 0 0 -0.2138 4.1164 2.2823 H 0 0 0 0 0 0 -0.3119 2.4351 2.7862 H 0 0 0 0 0 0 1.9200 3.1562 2.1934 H 0 0 0 0 0 0 -1.6922 0.5904 -1.3334 H 0 0 0 0 0 0 -3.4575 2.1315 0.4190 H 0 0 0 0 0 0 -3.8390 2.8192 -1.9100 H 0 0 0 0 0 0 -3.8950 1.1564 -2.4443 H 0 0 0 0 0 0 -5.8749 2.5117 -0.5549 H 0 0 0 0 0 0 -6.1868 2.0250 -2.2026 H 0 0 0 0 0 0 -7.1150 0.3695 -0.5645 H 0 0 0 0 0 0 -5.9205 -0.3592 -1.6104 H 0 0 0 0 0 0 -5.4614 0.6016 1.2611 H 0 0 0 0 0 0 -3.4788 -0.7566 -0.6236 H 0 0 0 0 0 0 -3.1805 -0.2800 1.0326 H 0 0 0 0 0 0 6.3587 -0.1219 0.0070 H 0 0 0 0 0 0 2.1355 -1.5189 -1.1889 H 0 0 0 0 0 0 1 23 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 23 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 40 1 0 0 0 10 24 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 56 1 0 0 0 21 57 1 0 0 0 21 58 1 0 0 0 23 59 1 0 0 0 24 60 1 0 0 0 M CHG 1 23 1 M END > egfr_clustered_3D_MM.sdf > ZINC03815243 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 6_S_5_24_7_36 > 8_R_14_9_7_39 > 9_R_11_8_10_40 > 11_R_12_15_9_43 > 16_S_15_21_17_49 > 20_R_22_21_19_56 > 37.2882 > 9.67529e-05 > 1 $$$$ ZINC03815026 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -7.6618 1.6965 -0.2065 C 0 0 0 0 0 0 -6.1657 1.9344 0.0056 C 0 0 0 0 0 0 -5.4931 0.6929 -0.1370 O 0 0 0 0 0 0 -4.1227 0.6545 0.0118 C 0 0 0 0 0 0 -3.3369 1.7964 0.3034 C 0 0 0 0 0 0 -1.9392 1.6754 0.4412 C 0 0 0 0 0 0 -1.1211 2.7874 0.7238 C 0 0 0 0 0 0 0.2195 2.6868 0.8571 N 0 0 0 0 0 0 0.8181 1.4976 0.7283 N 0 0 0 0 0 0 0.1007 0.3802 0.4599 C 0 0 0 0 0 0 -1.3087 0.4198 0.2972 C 0 0 0 0 0 0 -2.0911 -0.7210 -0.0023 C 0 0 0 0 0 0 -3.4968 -0.6066 -0.1457 C 0 0 0 0 0 0 -4.3200 -1.6741 -0.4377 O 0 0 0 0 0 0 -3.7431 -2.9510 -0.6618 C 0 0 0 0 0 0 -4.8674 -3.9332 -0.9947 C 0 0 0 0 0 0 0.7730 -0.7861 0.3717 N 0 0 0 0 0 0 2.0709 -1.1422 0.4511 C 0 0 0 0 0 0 2.4191 -2.3061 1.1687 C 0 0 0 0 0 0 3.7649 -2.7145 1.2524 C 0 0 0 0 0 0 4.7705 -1.9647 0.6124 C 0 0 0 0 0 0 4.4297 -0.8072 -0.1118 C 0 0 0 0 0 0 3.0846 -0.3988 -0.1947 C 0 0 0 0 0 0 5.8728 0.2588 -1.0391 Br 0 0 0 0 0 0 -8.0508 0.9873 0.5244 H 0 0 0 0 0 0 -7.8546 1.2915 -1.2002 H 0 0 0 0 0 0 -8.2243 2.6248 -0.1068 H 0 0 0 0 0 0 -5.8009 2.6522 -0.7307 H 0 0 0 0 0 0 -5.9979 2.3466 1.0018 H 0 0 0 0 0 0 -3.7789 2.7717 0.4237 H 0 0 0 0 0 0 -1.5421 3.7750 0.8434 H 0 0 0 0 0 0 -1.6049 -1.6694 -0.1369 H 0 0 0 0 0 0 -3.0355 -2.9095 -1.4914 H 0 0 0 0 0 0 -3.2122 -3.2906 0.2287 H 0 0 0 0 0 0 -4.4738 -4.9333 -1.1763 H 0 0 0 0 0 0 -5.5839 -3.9972 -0.1755 H 0 0 0 0 0 0 -5.4083 -3.6176 -1.8871 H 0 0 0 0 0 0 0.1448 -1.5646 0.4578 H 0 0 0 0 0 0 1.6621 -2.8910 1.6708 H 0 0 0 0 0 0 4.0266 -3.6020 1.8094 H 0 0 0 0 0 0 5.8041 -2.2728 0.6736 H 0 0 0 0 0 0 2.8407 0.4916 -0.7556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 42 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815026 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 18.162 > 6.72761e-05 > 1 $$$$ ZINC03815051 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -6.0394 0.5271 -1.4444 C 0 0 0 0 0 0 -4.5745 0.8721 -1.7578 C 0 0 0 0 0 0 -3.7292 0.9613 -0.4735 C 0 0 1 0 0 0 -3.8317 -0.3507 0.3353 C 0 0 0 0 0 0 -5.2982 -0.6863 0.6474 C 0 0 1 0 0 0 -6.1437 -0.7732 -0.6325 C 0 0 0 0 0 0 -5.3848 -2.4280 1.6065 Br 0 0 0 0 0 0 -2.3527 1.2343 -0.8702 N 0 0 1 0 0 0 -1.5320 1.7886 0.1986 C 0 0 1 0 0 0 -0.0360 1.7485 -0.1956 C 0 0 2 0 0 0 0.5537 0.3175 -0.2332 C 0 0 0 0 0 0 2.7529 1.0843 0.3632 C 0 0 2 0 0 0 2.2573 2.5440 0.4372 C 0 0 0 0 0 0 0.7724 2.5669 0.8279 C 0 0 1 0 0 0 0.2369 3.9255 0.8938 N 0 0 1 0 0 0 -1.1453 3.8734 1.3433 C 0 0 0 0 0 0 -1.9364 3.1792 0.3394 N 0 0 1 0 0 0 4.1315 1.0727 -0.0729 N 0 0 1 0 0 0 4.7933 -0.2005 0.1792 C 0 0 0 0 0 0 6.2281 -0.1610 -0.3538 C 0 0 0 0 0 0 6.9541 -1.4975 -0.1143 C 0 0 0 0 0 0 8.3681 -1.5281 -0.6946 C 0 0 0 0 0 0 8.7728 -0.5353 -1.3377 O 0 0 0 0 0 0 1.9680 0.3434 -0.6134 N 0 0 1 0 0 0 9.0205 -2.5717 -0.4828 O 0 5 0 0 0 0 -6.4945 1.3465 -0.8865 H 0 0 0 0 0 0 -6.6051 0.4336 -2.3719 H 0 0 0 0 0 0 -4.5296 1.8198 -2.2967 H 0 0 0 0 0 0 -4.1627 0.1166 -2.4287 H 0 0 0 0 0 0 -4.1083 1.7908 0.1267 H 0 0 0 0 0 0 -3.3858 -1.1731 -0.2258 H 0 0 0 0 0 0 -3.2786 -0.2767 1.2715 H 0 0 0 0 0 0 -5.7118 0.0690 1.3174 H 0 0 0 0 0 0 -7.1852 -0.9764 -0.3804 H 0 0 0 0 0 0 -5.8038 -1.6125 -1.2411 H 0 0 0 0 0 0 -1.9224 0.4000 -1.2449 H 0 0 0 0 0 0 -1.6787 1.2561 1.1391 H 0 0 0 0 0 0 0.0863 2.1996 -1.1832 H 0 0 0 0 0 0 0.0141 -0.2876 -0.9616 H 0 0 0 0 0 0 0.4376 -0.1712 0.7353 H 0 0 0 0 0 0 2.6747 0.6217 1.3498 H 0 0 0 0 0 0 2.4001 3.0424 -0.5233 H 0 0 0 0 0 0 2.8506 3.0957 1.1675 H 0 0 0 0 0 0 0.6740 2.1076 1.8129 H 0 0 0 0 0 0 0.8002 4.4832 1.5239 H 0 0 0 0 0 0 -1.5250 4.8907 1.4502 H 0 0 0 0 0 0 -1.2339 3.3887 2.3178 H 0 0 0 0 0 0 -1.7687 3.6340 -0.5472 H 0 0 0 0 0 0 4.2127 1.3295 -1.0481 H 0 0 0 0 0 0 4.7995 -0.4088 1.2501 H 0 0 0 0 0 0 4.2539 -1.0130 -0.3084 H 0 0 0 0 0 0 6.2261 0.0583 -1.4227 H 0 0 0 0 0 0 6.7902 0.6430 0.1239 H 0 0 0 0 0 0 7.0251 -1.7053 0.9526 H 0 0 0 0 0 0 6.3985 -2.3181 -0.5661 H 0 0 0 0 0 0 2.3306 -0.5989 -0.6759 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 24 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 24 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 24 56 1 0 0 0 M CHG 1 25 -1 M END > egfr_clustered_3D_MM.sdf > ZINC03815051 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_30 > 5_R_7_4_6_33 > 9_R_17_8_10_37 > 10_R_9_14_11_38 > 12_R_24_18_13_41 > 14_R_15_10_13_44 > -3.12808 > 6.62485e-05 > 1 $$$$ ZINC03815044 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.9318 3.1961 -0.9162 C 0 0 0 0 0 0 4.5987 1.9748 -0.6368 O 0 0 0 0 0 0 3.8500 0.8704 -0.2919 C 0 0 0 0 0 0 2.4420 0.8947 -0.1449 C 0 0 0 0 0 0 1.7399 -0.2783 0.2123 C 0 0 0 0 0 0 2.4376 -1.4904 0.4158 C 0 0 0 0 0 0 3.8356 -1.5048 0.2706 C 0 0 0 0 0 0 4.5525 -0.3371 -0.0793 C 0 0 0 0 0 0 5.9235 -0.3014 -0.2331 O 0 0 0 0 0 0 6.6603 -1.4978 -0.0331 C 0 0 0 0 0 0 1.7912 -2.6184 0.7443 N 0 0 0 0 0 0 0.4727 -2.5510 0.8662 C 0 0 0 0 0 0 -0.2792 -1.4716 0.7017 N 0 0 0 0 0 0 0.3413 -0.3299 0.3786 C 0 0 0 0 0 0 -0.4253 0.7735 0.2320 N 0 0 0 0 0 0 -1.7417 1.0467 0.3388 C 0 0 0 0 0 0 -2.1430 2.2440 0.9677 C 0 0 0 0 0 0 -3.5096 2.5631 1.0821 C 0 0 0 0 0 0 -4.4835 1.6901 0.5597 C 0 0 0 0 0 0 -4.0953 0.4963 -0.0856 C 0 0 0 0 0 0 -2.7242 0.1820 -0.1914 C 0 0 0 0 0 0 -5.1408 -0.4537 -0.6503 C 0 0 0 0 0 0 -6.2610 0.2012 -0.9593 F 0 0 0 0 0 0 -4.6887 -1.0514 -1.7533 F 0 0 0 0 0 0 -5.4270 -1.3850 0.2581 F 0 0 0 0 0 0 3.2375 3.0906 -1.7509 H 0 0 0 0 0 0 3.3968 3.5678 -0.0414 H 0 0 0 0 0 0 4.6682 3.9499 -1.1951 H 0 0 0 0 0 0 1.8953 1.8061 -0.3129 H 0 0 0 0 0 0 4.3295 -2.4464 0.4371 H 0 0 0 0 0 0 6.5451 -1.8711 0.9853 H 0 0 0 0 0 0 6.3608 -2.2728 -0.7399 H 0 0 0 0 0 0 7.7197 -1.2980 -0.1928 H 0 0 0 0 0 0 -0.0397 -3.4650 1.1284 H 0 0 0 0 0 0 0.1408 1.6029 0.2212 H 0 0 0 0 0 0 -1.4106 2.9231 1.3801 H 0 0 0 0 0 0 -3.8117 3.4762 1.5741 H 0 0 0 0 0 0 -5.5320 1.9336 0.6535 H 0 0 0 0 0 0 -2.4348 -0.7366 -0.6807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815044 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -90.1146 > 9.73217e-05 > 1 $$$$ ZINC03815272 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -6.2332 2.6273 0.9641 C 0 0 0 0 0 0 -4.8515 2.3060 0.8893 O 0 0 0 0 0 0 -4.4948 1.0845 0.3674 C 0 0 0 0 0 0 -5.4130 0.1202 -0.1130 C 0 0 0 0 0 0 -4.9473 -1.1043 -0.6269 C 0 0 0 0 0 0 -3.5725 -1.3967 -0.6778 C 0 0 0 0 0 0 -2.6546 -0.4319 -0.2023 C 0 0 0 0 0 0 -3.1182 0.7979 0.3192 C 0 0 0 0 0 0 -1.2919 -0.7793 -0.2809 C 0 0 0 0 0 0 -0.9035 -1.9623 -0.7757 N 0 0 0 0 0 0 -1.8511 -2.7900 -1.1941 C 0 0 0 0 0 0 -3.1585 -2.5710 -1.1711 N 0 0 0 0 0 0 -0.3286 0.0760 0.1279 N 0 0 0 0 0 0 1.0216 0.0923 0.1015 C 0 0 0 0 0 0 1.7807 -1.0456 0.4468 C 0 0 0 0 0 0 3.1960 -1.0061 0.4338 C 0 0 0 0 0 0 3.8408 0.2028 0.0860 C 0 0 0 0 0 0 3.0982 1.3536 -0.2595 C 0 0 0 0 0 0 1.6834 1.2880 -0.2438 C 0 0 0 0 0 0 3.8120 2.4900 -0.5842 O 0 0 0 0 0 0 3.0996 3.6289 -1.0418 C 0 0 0 0 0 0 5.2101 0.2633 0.0593 O 0 0 0 0 0 0 5.7846 0.4801 1.3364 C 0 0 0 0 0 0 3.9959 -2.0865 0.7497 O 0 0 0 0 0 0 3.3728 -3.3450 0.9578 C 0 0 0 0 0 0 -6.6921 2.6489 -0.0253 H 0 0 0 0 0 0 -6.3483 3.6191 1.4014 H 0 0 0 0 0 0 -6.7730 1.9234 1.5990 H 0 0 0 0 0 0 -6.4775 0.2949 -0.0966 H 0 0 0 0 0 0 -5.6441 -1.8424 -0.9919 H 0 0 0 0 0 0 -2.4330 1.5395 0.6973 H 0 0 0 0 0 0 -1.5243 -3.7393 -1.5923 H 0 0 0 0 0 0 -0.7217 0.9806 0.3186 H 0 0 0 0 0 0 1.2560 -1.9473 0.7203 H 0 0 0 0 0 0 1.0913 2.1516 -0.5012 H 0 0 0 0 0 0 3.8091 4.4126 -1.3071 H 0 0 0 0 0 0 2.5121 3.4015 -1.9324 H 0 0 0 0 0 0 2.4445 4.0270 -0.2660 H 0 0 0 0 0 0 5.4241 1.4112 1.7760 H 0 0 0 0 0 0 5.5618 -0.3389 2.0214 H 0 0 0 0 0 0 6.8678 0.5514 1.2412 H 0 0 0 0 0 0 2.7868 -3.6499 0.0894 H 0 0 0 0 0 0 4.1392 -4.1026 1.1204 H 0 0 0 0 0 0 2.7319 -3.3305 1.8403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815272 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -76.5502 > 5.45709e-05 > 1 $$$$ ZINC03815172 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 -3.1441 1.7297 -2.2492 C 0 0 0 0 0 0 -1.2047 2.7852 -1.1616 C 0 0 0 0 0 0 -3.3407 2.5955 0.0620 C 0 0 0 0 0 0 -3.0175 1.9833 1.4321 C 0 0 0 0 0 0 -3.4569 0.5826 1.4187 N 0 0 2 0 0 0 -4.7745 0.5328 2.0677 C 0 0 0 0 0 0 -2.4586 -0.2954 2.0535 C 0 0 2 0 0 0 -1.2441 -0.4867 1.1116 C 0 0 0 0 0 0 -1.5960 -1.3516 -0.1144 C 0 0 2 0 0 0 -2.0893 -2.7093 0.4178 C 0 0 1 0 0 0 -3.3331 -2.5067 1.2882 C 0 0 0 0 0 0 -2.3521 -3.6260 -0.6858 N 0 0 2 0 0 0 -1.2336 -3.7671 -1.6163 C 0 0 0 0 0 0 -0.8970 -2.4490 -2.1398 N 0 0 2 0 0 0 -0.4146 -1.5917 -1.0728 C 0 0 1 0 0 0 0.0024 -0.3779 -1.7617 N 0 0 1 0 0 0 1.4467 -0.1824 -1.6200 C 0 0 1 0 0 0 1.9370 0.6942 -2.7898 C 0 0 0 0 0 0 3.4397 0.9954 -2.6731 C 0 0 0 0 0 0 3.7690 1.6693 -1.3328 C 0 0 0 0 0 0 3.2875 0.8066 -0.1566 C 0 0 2 0 0 0 1.7966 0.4625 -0.2633 C 0 0 0 0 0 0 3.5778 1.8032 1.5398 Br 0 0 0 0 0 0 -2.4522 2.0093 -0.9710 N 0 3 0 0 0 0 -3.0275 -1.6010 2.3981 N 0 0 2 0 0 0 -3.5013 2.6479 -2.7181 H 0 0 0 0 0 0 -2.4734 1.2270 -2.9481 H 0 0 0 0 0 0 -3.9991 1.0706 -2.0892 H 0 0 0 0 0 0 -0.6573 2.8889 -0.2242 H 0 0 0 0 0 0 -0.5473 2.2897 -1.8733 H 0 0 0 0 0 0 -1.4131 3.7854 -1.5446 H 0 0 0 0 0 0 -4.3908 2.4153 -0.1763 H 0 0 0 0 0 0 -3.2267 3.6807 0.0932 H 0 0 0 0 0 0 -3.5141 2.5445 2.2275 H 0 0 0 0 0 0 -1.9530 2.0872 1.6454 H 0 0 0 0 0 0 -4.7009 0.7479 3.1357 H 0 0 0 0 0 0 -5.4651 1.2539 1.6284 H 0 0 0 0 0 0 -5.2457 -0.4441 1.9548 H 0 0 0 0 0 0 -2.1222 0.1796 2.9789 H 0 0 0 0 0 0 -0.4513 -0.9833 1.6736 H 0 0 0 0 0 0 -0.8171 0.4623 0.8016 H 0 0 0 0 0 0 -2.4115 -0.8767 -0.6592 H 0 0 0 0 0 0 -1.3030 -3.1432 1.0392 H 0 0 0 0 0 0 -4.1544 -2.1097 0.6904 H 0 0 0 0 0 0 -3.6684 -3.4687 1.6795 H 0 0 0 0 0 0 -3.2386 -3.4436 -1.1450 H 0 0 0 0 0 0 -0.3668 -4.2118 -1.1217 H 0 0 0 0 0 0 -1.5023 -4.4341 -2.4376 H 0 0 0 0 0 0 -1.7390 -2.0938 -2.5642 H 0 0 0 0 0 0 0.4081 -2.0838 -0.5465 H 0 0 0 0 0 0 -0.0740 -0.6473 -2.7349 H 0 0 0 0 0 0 1.9572 -1.1451 -1.7056 H 0 0 0 0 0 0 1.3951 1.6383 -2.8226 H 0 0 0 0 0 0 1.7479 0.1945 -3.7413 H 0 0 0 0 0 0 4.0102 0.0701 -2.7686 H 0 0 0 0 0 0 3.7576 1.6358 -3.4970 H 0 0 0 0 0 0 4.8432 1.8442 -1.2526 H 0 0 0 0 0 0 3.2950 2.6508 -1.2903 H 0 0 0 0 0 0 3.8815 -0.1080 -0.0978 H 0 0 0 0 0 0 1.2202 1.3761 -0.1278 H 0 0 0 0 0 0 1.5352 -0.2026 0.5593 H 0 0 0 0 0 0 -2.1923 1.1011 -0.5964 H 0 0 0 0 0 0 -3.8229 -1.5111 3.0222 H 0 0 0 0 0 0 1 24 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 24 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 43 1 0 0 0 11 25 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 57 1 0 0 0 20 58 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 59 1 0 0 0 22 60 1 0 0 0 22 61 1 0 0 0 24 62 1 0 0 0 25 63 1 0 0 0 M CHG 1 24 1 M END > egfr_clustered_3D_MM.sdf > ZINC03815172 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 5_S_7_4_6 > 7_R_5_25_8_39 > 9_R_15_10_8_42 > 10_S_12_11_9_43 > 15_R_14_16_9_50 > 17_S_16_22_18_52 > 21_R_23_22_20_59 > -10.3344 > 7.82296e-05 > 1 $$$$ ZINC03815191 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -5.5028 1.7595 -1.1740 C 0 0 0 0 0 0 -4.0157 1.6285 -1.5411 C 0 0 0 0 0 0 -3.1396 1.4412 -0.2881 C 0 0 1 0 0 0 -3.6219 0.2251 0.5334 C 0 0 0 0 0 0 -5.1082 0.3615 0.8961 C 0 0 1 0 0 0 -5.9823 0.5526 -0.3528 C 0 0 0 0 0 0 -5.6973 -1.2759 1.8612 Br 0 0 0 0 0 0 -1.7617 1.2638 -0.7368 N 0 0 1 0 0 0 -0.7690 1.5064 0.3024 C 0 0 1 0 0 0 0.6337 1.0725 -0.1851 C 0 0 2 0 0 0 0.7872 -0.4588 -0.3460 C 0 0 0 0 0 0 3.1355 -0.3972 0.1563 C 0 0 2 0 0 0 3.0856 1.1350 0.3560 C 0 0 0 0 0 0 1.6865 1.5519 0.8336 C 0 0 1 0 0 0 1.5774 3.0004 0.9893 N 0 0 1 0 0 0 0.2562 3.3287 1.5054 C 0 0 0 0 0 0 -0.7435 2.9442 0.5214 N 0 0 1 0 0 0 4.4426 -0.9459 -0.2213 N 0 0 0 0 0 0 4.4389 -2.4179 -0.1723 C 0 0 0 0 0 0 5.8339 -3.0649 -0.1755 C 0 0 0 0 0 0 6.6403 -2.3743 0.7505 O 0 0 0 0 0 0 5.0106 -0.4062 -1.4679 C 0 0 0 0 0 0 6.0375 0.7112 -1.2261 C 0 0 0 0 0 0 7.1385 0.1703 -0.5217 O 0 0 0 0 0 0 2.1294 -0.7994 -0.8244 N 0 0 2 0 0 0 -5.6580 2.6766 -0.6041 H 0 0 0 0 0 0 -6.1022 1.8548 -2.0800 H 0 0 0 0 0 0 -3.6959 2.5172 -2.0874 H 0 0 0 0 0 0 -3.8876 0.7854 -2.2217 H 0 0 0 0 0 0 -3.2195 2.3449 0.3191 H 0 0 0 0 0 0 -3.4752 -0.6942 -0.0352 H 0 0 0 0 0 0 -3.0442 0.1195 1.4515 H 0 0 0 0 0 0 -5.2448 1.2020 1.5788 H 0 0 0 0 0 0 -7.0255 0.6853 -0.0632 H 0 0 0 0 0 0 -5.9454 -0.3470 -0.9689 H 0 0 0 0 0 0 -1.6557 0.3307 -1.1099 H 0 0 0 0 0 0 -1.0177 0.9862 1.2286 H 0 0 0 0 0 0 0.8310 1.5467 -1.1492 H 0 0 0 0 0 0 0.5842 -0.9694 0.5968 H 0 0 0 0 0 0 0.0611 -0.8324 -1.0679 H 0 0 0 0 0 0 2.8611 -0.8451 1.1144 H 0 0 0 0 0 0 3.8357 1.4298 1.0909 H 0 0 0 0 0 0 3.3215 1.6581 -0.5706 H 0 0 0 0 0 0 1.4957 1.0797 1.7993 H 0 0 0 0 0 0 2.2847 3.3333 1.6338 H 0 0 0 0 0 0 0.1922 4.4053 1.6720 H 0 0 0 0 0 0 0.0675 2.8409 2.4643 H 0 0 0 0 0 0 -0.5241 3.3996 -0.3531 H 0 0 0 0 0 0 3.8430 -2.8260 -0.9903 H 0 0 0 0 0 0 3.9403 -2.7394 0.7434 H 0 0 0 0 0 0 5.7714 -4.1178 0.1010 H 0 0 0 0 0 0 6.2993 -3.0204 -1.1600 H 0 0 0 0 0 0 6.6146 -1.4560 0.4744 H 0 0 0 0 0 0 5.4988 -1.1897 -2.0462 H 0 0 0 0 0 0 4.2221 -0.0359 -2.1227 H 0 0 0 0 0 0 6.3849 1.1143 -2.1783 H 0 0 0 0 0 0 5.6153 1.5409 -0.6609 H 0 0 0 0 0 0 7.7482 0.8653 -0.3207 H 0 0 0 0 0 0 2.3011 -0.3034 -1.6861 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 25 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 25 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 23 57 1 0 0 0 24 58 1 0 0 0 25 59 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815191 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_30 > 5_R_7_4_6_33 > 9_R_17_8_10_37 > 10_R_9_14_11_38 > 12_S_18_25_13_41 > 14_R_15_10_13_44 > 32.807 > 9.24436e-05 > 1 $$$$ ZINC03815063 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 3.4620 -1.4313 1.6828 C 0 0 0 0 0 0 3.7041 -0.9402 0.3212 N 0 0 1 0 0 0 4.9642 -1.5084 -0.1972 C 0 0 0 0 0 0 6.2449 -1.1118 0.5697 C 0 0 2 0 0 0 7.5049 -1.1053 -0.3117 C 0 0 0 0 0 0 8.6459 -0.9732 0.5264 O 0 0 0 0 0 0 6.5415 -2.0727 1.5562 O 0 0 0 0 0 0 2.5558 -1.2073 -0.5669 C 0 0 1 0 0 0 1.1805 -0.7099 -0.0591 C 0 0 0 0 0 0 1.1274 0.8248 -0.0049 C 0 0 1 0 0 0 1.4489 1.4106 -1.3869 C 0 0 2 0 0 0 2.7958 0.8745 -1.8913 C 0 0 0 0 0 0 1.4514 2.8665 -1.3041 N 0 0 1 0 0 0 0.1775 3.3902 -0.8055 C 0 0 0 0 0 0 -0.1021 2.8543 0.5244 N 0 0 1 0 0 0 -0.1816 1.3984 0.5695 C 0 0 1 0 0 0 -1.3542 0.9429 -0.1705 N 0 0 2 0 0 0 -2.5461 0.7577 0.6503 C 0 0 1 0 0 0 -3.1882 2.1120 1.0219 C 0 0 0 0 0 0 -4.5219 1.9277 1.7658 C 0 0 0 0 0 0 -5.4984 1.0535 0.9646 C 0 0 0 0 0 0 -4.8556 -0.2970 0.6169 C 0 0 2 0 0 0 -3.5407 -0.1040 -0.1530 C 0 0 0 0 0 0 -6.1197 -1.3568 -0.4963 Br 0 0 0 0 0 0 2.8121 -0.5940 -1.8758 N 0 0 1 0 0 0 4.3055 -1.2255 2.3407 H 0 0 0 0 0 0 2.6116 -0.9356 2.1475 H 0 0 0 0 0 0 3.2862 -2.5080 1.6929 H 0 0 0 0 0 0 4.8919 -2.5951 -0.2686 H 0 0 0 0 0 0 5.1160 -1.1620 -1.2180 H 0 0 0 0 0 0 6.1291 -0.1306 1.0342 H 0 0 0 0 0 0 7.5837 -2.0319 -0.8836 H 0 0 0 0 0 0 7.4670 -0.2820 -1.0269 H 0 0 0 0 0 0 9.4205 -0.9284 -0.0166 H 0 0 0 0 0 0 7.4699 -1.9256 1.7211 H 0 0 0 0 0 0 2.4736 -2.2885 -0.6990 H 0 0 0 0 0 0 0.4187 -1.0697 -0.7509 H 0 0 0 0 0 0 0.9119 -1.1446 0.9020 H 0 0 0 0 0 0 1.9259 1.1309 0.6735 H 0 0 0 0 0 0 0.6718 1.0982 -2.0867 H 0 0 0 0 0 0 2.9758 1.2378 -2.9038 H 0 0 0 0 0 0 3.6076 1.2615 -1.2737 H 0 0 0 0 0 0 2.2252 3.1807 -0.7302 H 0 0 0 0 0 0 -0.6373 3.1307 -1.4849 H 0 0 0 0 0 0 0.2047 4.4796 -0.7565 H 0 0 0 0 0 0 0.5814 3.1868 1.1879 H 0 0 0 0 0 0 -0.2623 1.0848 1.6119 H 0 0 0 0 0 0 -1.1163 0.0684 -0.6165 H 0 0 0 0 0 0 -2.2815 0.2147 1.5591 H 0 0 0 0 0 0 -2.5146 2.6969 1.6476 H 0 0 0 0 0 0 -3.3523 2.7004 0.1178 H 0 0 0 0 0 0 -4.9718 2.9013 1.9630 H 0 0 0 0 0 0 -4.3358 1.4719 2.7389 H 0 0 0 0 0 0 -5.7849 1.5713 0.0479 H 0 0 0 0 0 0 -6.4169 0.8979 1.5318 H 0 0 0 0 0 0 -4.6741 -0.8707 1.5266 H 0 0 0 0 0 0 -3.7525 0.3715 -1.1125 H 0 0 0 0 0 0 -3.1062 -1.0786 -0.3786 H 0 0 0 0 0 0 3.6889 -0.9309 -2.2511 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 40 1 0 0 0 12 25 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 56 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 25 59 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815063 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_8_3_1 > 4_R_7_5_3_31 > 8_S_2_25_9_36 > 10_S_16_11_9_39 > 11_R_13_12_10_40 > 16_R_15_17_10_47 > 18_S_17_23_19_49 > 22_R_24_23_21_56 > -9.90947 > 7.13446e-05 > 1 $$$$ ZINC03815387 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.5426 3.6062 -0.6929 C 0 0 0 0 0 0 -2.7455 2.9354 -0.3476 O 0 0 0 0 0 0 -2.7252 1.5628 -0.2237 C 0 0 0 0 0 0 -1.5715 0.7754 -0.4477 C 0 0 0 0 0 0 -1.6050 -0.6299 -0.2943 C 0 0 0 0 0 0 -2.8236 -1.2628 0.0700 C 0 0 0 0 0 0 -3.9667 -0.4734 0.2872 C 0 0 0 0 0 0 -3.9331 0.9336 0.1474 C 0 0 0 0 0 0 -5.0279 1.7475 0.3536 O 0 0 0 0 0 0 -6.2612 1.1479 0.7188 C 0 0 0 0 0 0 -2.9221 -2.5988 0.2140 N 0 0 0 0 0 0 -1.8295 -3.3562 -0.0010 C 0 0 0 0 0 0 -0.5754 -2.8337 -0.3629 C 0 0 0 0 0 0 -0.4483 -1.4299 -0.5042 C 0 0 0 0 0 0 0.7407 -0.8645 -0.8366 N 0 0 0 0 0 0 1.6769 -0.2264 -0.1048 C 0 0 0 0 0 0 1.3870 0.2875 1.1788 C 0 0 0 0 0 0 2.3832 0.9520 1.9191 C 0 0 0 0 0 0 3.6771 1.1074 1.3862 C 0 0 0 0 0 0 3.9753 0.5942 0.1067 C 0 0 0 0 0 0 2.9756 -0.0689 -0.6329 C 0 0 0 0 0 0 5.5851 0.7683 -0.6068 S 0 0 0 0 0 0 6.7136 1.3910 0.6695 C 0 0 0 0 0 0 0.5286 -3.7653 -0.5633 C 0 0 0 0 0 0 1.4028 -4.5055 -0.7252 N 0 0 0 0 0 0 -0.7618 3.4346 0.0494 H 0 0 0 0 0 0 -1.1829 3.2992 -1.6759 H 0 0 0 0 0 0 -1.7290 4.6793 -0.7319 H 0 0 0 0 0 0 -0.6433 1.2378 -0.7402 H 0 0 0 0 0 0 -4.8699 -0.9894 0.5643 H 0 0 0 0 0 0 -6.1805 0.6173 1.6683 H 0 0 0 0 0 0 -7.0162 1.9247 0.8388 H 0 0 0 0 0 0 -6.6141 0.4616 -0.0521 H 0 0 0 0 0 0 -1.9667 -4.4214 0.1233 H 0 0 0 0 0 0 1.1471 -1.2901 -1.6591 H 0 0 0 0 0 0 0.4021 0.1805 1.6094 H 0 0 0 0 0 0 2.1527 1.3440 2.8989 H 0 0 0 0 0 0 4.4239 1.6230 1.9691 H 0 0 0 0 0 0 3.2229 -0.4533 -1.6115 H 0 0 0 0 0 0 6.4215 2.3915 0.9884 H 0 0 0 0 0 0 6.7173 0.7281 1.5350 H 0 0 0 0 0 0 7.7282 1.4432 0.2744 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 3 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815387 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 4.46318 > 0.000103016 > 1 $$$$ ZINC03815218 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 7.6163 -1.2252 -0.2657 C 0 0 0 0 0 0 6.1236 -1.5033 -0.1553 C 0 0 0 0 0 0 5.7174 -2.6578 -0.2473 O 0 0 0 0 0 0 5.3382 -0.4284 0.0282 N 0 0 0 0 0 0 3.9143 -0.3391 0.1405 C 0 0 0 0 0 0 3.1486 -1.4325 0.6242 C 0 0 0 0 0 0 1.7486 -1.3789 0.7498 C 0 0 0 0 0 0 1.0899 -0.1814 0.3928 C 0 0 0 0 0 0 1.8341 0.9265 -0.0775 C 0 0 0 0 0 0 3.2444 0.8762 -0.2005 C 0 0 0 0 0 0 3.9529 2.0918 -0.6872 N 0 3 0 0 0 0 3.2943 2.9338 -1.2892 O 0 0 0 0 0 0 5.1507 2.2234 -0.4499 O 0 5 0 0 0 0 -0.3136 -0.1771 0.5334 C 0 0 0 0 0 0 -0.9691 -1.2539 0.9831 N 0 0 0 0 0 0 -0.2508 -2.3246 1.2930 C 0 0 0 0 0 0 1.0668 -2.4383 1.2043 N 0 0 0 0 0 0 -1.0460 0.9182 0.2316 N 0 0 0 0 0 0 -2.3564 1.2390 0.2746 C 0 0 0 0 0 0 -2.7286 2.5306 0.7055 C 0 0 0 0 0 0 -4.0862 2.9057 0.7439 C 0 0 0 0 0 0 -5.0817 1.9933 0.3447 C 0 0 0 0 0 0 -4.7186 0.7069 -0.0948 C 0 0 0 0 0 0 -3.3617 0.3328 -0.1337 C 0 0 0 0 0 0 -6.1464 -0.5976 -0.6762 Br 0 0 0 0 0 0 7.9873 -0.7537 0.6443 H 0 0 0 0 0 0 8.1656 -2.1558 -0.4132 H 0 0 0 0 0 0 7.8240 -0.5714 -1.1127 H 0 0 0 0 0 0 5.8197 0.4625 -0.0143 H 0 0 0 0 0 0 3.6226 -2.3616 0.9052 H 0 0 0 0 0 0 1.3283 1.8382 -0.3538 H 0 0 0 0 0 0 -0.7917 -3.1858 1.6569 H 0 0 0 0 0 0 -0.4641 1.7252 0.0966 H 0 0 0 0 0 0 -1.9808 3.2442 1.0200 H 0 0 0 0 0 0 -4.3646 3.8934 1.0810 H 0 0 0 0 0 0 -6.1241 2.2755 0.3727 H 0 0 0 0 0 0 -3.1027 -0.6577 -0.4773 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 37 1 0 0 0 M CHG 2 11 1 13 -1 M END > egfr_clustered_3D_MM.sdf > ZINC03815218 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -54.9256 > 5.19818e-05 > 1 $$$$ ZINC03815090 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 7.8066 1.0092 1.2051 C 0 0 0 0 0 0 7.9016 3.3987 0.6523 C 0 0 0 0 0 0 6.0023 2.0490 -0.1512 C 0 0 0 0 0 0 4.8139 1.1770 0.2954 C 0 0 0 0 0 0 3.7425 1.0483 -0.7965 C 0 0 0 0 0 0 2.6937 0.1594 -0.3221 N 0 0 2 0 0 0 1.7225 -0.1270 -1.3650 C 0 0 2 0 0 0 0.3633 -0.4770 -0.7317 C 0 0 0 0 0 0 0.3676 -1.8500 -0.0407 C 0 0 2 0 0 0 0.8302 -2.8914 -1.0740 C 0 0 1 0 0 0 2.2337 -2.5415 -1.5849 C 0 0 0 0 0 0 0.7915 -4.2280 -0.4888 N 0 0 2 0 0 0 -0.5135 -4.5672 0.0809 C 0 0 0 0 0 0 -0.8633 -3.5814 1.0968 N 0 0 2 0 0 0 -1.0134 -2.2661 0.4998 C 0 0 1 0 0 0 -1.4423 -1.3952 1.5833 N 0 0 1 0 0 0 -2.8099 -0.9218 1.3967 C 0 0 1 0 0 0 -3.3182 -0.4071 2.7572 C 0 0 0 0 0 0 -4.7348 0.1801 2.6449 C 0 0 0 0 0 0 -4.7926 1.2989 1.5934 C 0 0 0 0 0 0 -4.2858 0.7952 0.2338 C 0 0 2 0 0 0 -2.8739 0.2013 0.3389 C 0 0 0 0 0 0 -4.2510 2.3129 -1.0527 Br 0 0 0 0 0 0 7.0197 2.2358 0.9190 N 0 3 0 0 0 0 2.2369 -1.2109 -2.2004 N 0 0 2 0 0 0 8.5328 1.1889 1.9997 H 0 0 0 0 0 0 7.1714 0.1885 1.5395 H 0 0 0 0 0 0 8.3542 0.6738 0.3225 H 0 0 0 0 0 0 7.3211 4.3158 0.5380 H 0 0 0 0 0 0 8.5991 3.5594 1.4762 H 0 0 0 0 0 0 8.4850 3.2530 -0.2588 H 0 0 0 0 0 0 6.4707 1.6266 -1.0426 H 0 0 0 0 0 0 5.6094 3.0240 -0.4468 H 0 0 0 0 0 0 4.3618 1.5957 1.1961 H 0 0 0 0 0 0 5.1546 0.1736 0.5544 H 0 0 0 0 0 0 4.1861 0.6413 -1.7069 H 0 0 0 0 0 0 3.3182 2.0224 -1.0485 H 0 0 0 0 0 0 2.1795 0.5763 0.4462 H 0 0 0 0 0 0 1.5750 0.7694 -1.9724 H 0 0 0 0 0 0 -0.3926 -0.4817 -1.5181 H 0 0 0 0 0 0 0.0586 0.2991 -0.0299 H 0 0 0 0 0 0 1.0844 -1.8163 0.7811 H 0 0 0 0 0 0 0.1418 -2.8670 -1.9212 H 0 0 0 0 0 0 2.9520 -2.5758 -0.7649 H 0 0 0 0 0 0 2.5550 -3.2861 -2.3146 H 0 0 0 0 0 0 1.5401 -4.3514 0.1840 H 0 0 0 0 0 0 -1.2823 -4.5962 -0.6944 H 0 0 0 0 0 0 -0.4852 -5.5607 0.5317 H 0 0 0 0 0 0 -0.1257 -3.5759 1.7838 H 0 0 0 0 0 0 -1.7444 -2.3088 -0.3112 H 0 0 0 0 0 0 -1.4628 -1.9601 2.4187 H 0 0 0 0 0 0 -3.4424 -1.7577 1.0891 H 0 0 0 0 0 0 -2.6439 0.3598 3.1422 H 0 0 0 0 0 0 -3.3213 -1.2146 3.4907 H 0 0 0 0 0 0 -5.4394 -0.6094 2.3799 H 0 0 0 0 0 0 -5.0556 0.5655 3.6134 H 0 0 0 0 0 0 -5.8124 1.6742 1.4977 H 0 0 0 0 0 0 -4.1838 2.1420 1.9235 H 0 0 0 0 0 0 -4.9737 0.0498 -0.1687 H 0 0 0 0 0 0 -2.1730 0.9943 0.6021 H 0 0 0 0 0 0 -2.5752 -0.1691 -0.6410 H 0 0 0 0 0 0 6.5116 2.4607 1.7649 H 0 0 0 0 0 0 3.1606 -0.9956 -2.5532 H 0 0 0 0 0 0 1 24 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 24 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 43 1 0 0 0 11 25 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 57 1 0 0 0 20 58 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 59 1 0 0 0 22 60 1 0 0 0 22 61 1 0 0 0 24 62 1 0 0 0 25 63 1 0 0 0 M CHG 1 24 1 M END > egfr_clustered_3D_MM.sdf > ZINC03815090 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 7_S_25_6_8_39 > 9_R_15_10_8_42 > 10_S_12_11_9_43 > 15_R_14_16_9_50 > 17_S_16_22_18_52 > 21_R_23_22_20_59 > 1.4182 > 5.45927e-05 > 1 $$$$ ZINC04617771 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 3.2220 -1.8394 1.8628 C 0 0 0 0 0 0 3.6968 -1.1955 0.6345 N 0 0 2 0 0 0 5.1713 -1.1325 0.6295 C 0 0 0 0 0 0 5.7743 -0.7784 -0.7398 C 0 0 1 0 0 0 7.2733 -1.0849 -0.8573 C 0 0 0 0 0 0 7.5721 -0.9825 -2.2287 O 0 0 0 0 0 0 5.0840 -1.5982 -1.6624 O 0 0 0 0 0 0 3.0616 0.1026 0.3595 C 0 0 1 0 0 0 1.5373 0.0432 0.1442 C 0 0 0 0 0 0 0.9943 1.4455 -0.1649 C 0 0 2 0 0 0 1.4056 2.4198 0.9493 C 0 0 1 0 0 0 2.9312 2.4026 1.1487 C 0 0 0 0 0 0 0.9315 3.7553 0.6122 N 0 0 1 0 0 0 -0.5201 3.7879 0.4625 C 0 0 0 0 0 0 -0.9070 2.9066 -0.6343 N 0 0 2 0 0 0 -0.5222 1.5145 -0.4505 C 0 0 2 0 0 0 -1.3534 0.9637 0.6113 N 0 0 2 0 0 0 -1.7836 -0.4034 0.3492 C 0 0 1 0 0 0 -2.0992 -1.0674 1.7017 C 0 0 0 0 0 0 -2.6274 -2.4988 1.5118 C 0 0 0 0 0 0 -3.8584 -2.5213 0.5916 C 0 0 0 0 0 0 -3.5479 -1.8499 -0.7555 C 0 0 2 0 0 0 -3.0270 -0.4170 -0.5660 C 0 0 0 0 0 0 -5.2045 -1.8035 -1.8566 Br 0 0 0 0 0 0 3.3971 1.0427 1.4293 N 0 0 1 0 0 0 2.1449 -2.0004 1.8448 H 0 0 0 0 0 0 3.6796 -2.8221 1.9842 H 0 0 0 0 0 0 3.4680 -1.2517 2.7481 H 0 0 0 0 0 0 5.5334 -0.4320 1.3842 H 0 0 0 0 0 0 5.5655 -2.1072 0.9222 H 0 0 0 0 0 0 5.5955 0.2710 -0.9800 H 0 0 0 0 0 0 7.8787 -0.3901 -0.2740 H 0 0 0 0 0 0 7.4967 -2.0974 -0.5181 H 0 0 0 0 0 0 6.7835 -1.3183 -2.6494 H 0 0 0 0 0 0 4.2523 -1.7669 -1.2260 H 0 0 0 0 0 0 3.4670 0.4871 -0.5775 H 0 0 0 0 0 0 1.3051 -0.6343 -0.6776 H 0 0 0 0 0 0 1.0318 -0.3420 1.0282 H 0 0 0 0 0 0 1.4959 1.7727 -1.0778 H 0 0 0 0 0 0 0.9301 2.0987 1.8783 H 0 0 0 0 0 0 3.4287 2.7907 0.2580 H 0 0 0 0 0 0 3.2093 3.0648 1.9694 H 0 0 0 0 0 0 1.2065 4.4002 1.3488 H 0 0 0 0 0 0 -0.8550 4.8013 0.2356 H 0 0 0 0 0 0 -1.0173 3.4907 1.3881 H 0 0 0 0 0 0 -0.4415 3.2576 -1.4620 H 0 0 0 0 0 0 -0.7342 1.0043 -1.3917 H 0 0 0 0 0 0 -2.1732 1.5500 0.6779 H 0 0 0 0 0 0 -0.9789 -0.9654 -0.1260 H 0 0 0 0 0 0 -2.8410 -0.4797 2.2450 H 0 0 0 0 0 0 -1.2048 -1.0869 2.3259 H 0 0 0 0 0 0 -1.8414 -3.1256 1.0887 H 0 0 0 0 0 0 -2.8799 -2.9329 2.4798 H 0 0 0 0 0 0 -4.1896 -3.5481 0.4309 H 0 0 0 0 0 0 -4.6867 -2.0031 1.0773 H 0 0 0 0 0 0 -2.8156 -2.4406 -1.3078 H 0 0 0 0 0 0 -2.7995 0.0170 -1.5402 H 0 0 0 0 0 0 -3.8178 0.1974 -0.1327 H 0 0 0 0 0 0 2.9329 0.7277 2.2738 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 40 1 0 0 0 12 25 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 56 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 25 59 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC04617771 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_8_3_1 > 4_S_7_5_3_31 > 8_S_2_25_9_36 > 10_R_16_11_9_39 > 11_S_13_12_10_40 > 16_S_15_17_10_47 > 18_S_17_23_19_49 > 22_R_24_23_21_56 > -24.6266 > 0.000110192 > 1 $$$$ ZINC03815333 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -6.7822 -1.3334 -0.9454 C 0 0 0 0 0 0 -6.0959 -0.2243 -0.3855 O 0 0 0 0 0 0 -4.7168 -0.2478 -0.3611 C 0 0 0 0 0 0 -3.9422 -1.3082 -0.8919 C 0 0 0 0 0 0 -2.5382 -1.2670 -0.8345 C 0 0 0 0 0 0 -1.8816 -0.1707 -0.2420 C 0 0 0 0 0 0 -2.6486 0.8903 0.2812 C 0 0 0 0 0 0 -4.0658 0.8591 0.2305 C 0 0 0 0 0 0 -4.8709 1.8636 0.7294 O 0 0 0 0 0 0 -4.2600 2.9553 1.3992 C 0 0 0 0 0 0 -0.5353 -0.0965 -0.1981 N 0 0 0 0 0 0 0.4674 -0.9552 0.0908 C 0 0 0 0 0 0 1.8145 -0.5407 0.0669 C 0 0 0 0 0 0 2.2245 0.7652 -0.2839 C 0 0 0 0 0 0 3.5976 1.1099 -0.2833 C 0 0 0 0 0 0 4.5602 0.1380 0.0713 C 0 0 0 0 0 0 4.1357 -1.1669 0.4132 C 0 0 0 0 0 0 2.7747 -1.5184 0.4123 C 0 0 0 0 0 0 2.4104 -2.7673 0.7380 N 0 0 0 0 0 0 1.1146 -3.0467 0.7196 C 0 0 0 0 0 0 0.1324 -2.2109 0.4138 N 0 0 0 0 0 0 5.8833 0.5305 0.0579 O 0 0 0 0 0 0 6.8769 -0.4208 0.4071 C 0 0 0 0 0 0 4.0685 2.3623 -0.6134 O 0 0 0 0 0 0 3.1437 3.3552 -1.0300 C 0 0 0 0 0 0 -6.5387 -1.4614 -2.0009 H 0 0 0 0 0 0 -6.5581 -2.2548 -0.4064 H 0 0 0 0 0 0 -7.8564 -1.1635 -0.8740 H 0 0 0 0 0 0 -4.3998 -2.1696 -1.3514 H 0 0 0 0 0 0 -1.9681 -2.0865 -1.2477 H 0 0 0 0 0 0 -2.1349 1.7254 0.7291 H 0 0 0 0 0 0 -3.6137 3.5228 0.7286 H 0 0 0 0 0 0 -5.0342 3.6323 1.7603 H 0 0 0 0 0 0 -3.6847 2.6220 2.2639 H 0 0 0 0 0 0 -0.2055 0.8514 -0.2089 H 0 0 0 0 0 0 1.4829 1.4941 -0.5606 H 0 0 0 0 0 0 4.8345 -1.9388 0.6849 H 0 0 0 0 0 0 0.8303 -4.0554 0.9808 H 0 0 0 0 0 0 6.7439 -0.7790 1.4288 H 0 0 0 0 0 0 6.8743 -1.2693 -0.2783 H 0 0 0 0 0 0 7.8592 0.0477 0.3476 H 0 0 0 0 0 0 2.6007 3.0458 -1.9241 H 0 0 0 0 0 0 2.4341 3.5971 -0.2378 H 0 0 0 0 0 0 3.6857 4.2686 -1.2750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815333 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -83.8951 > 0.000109657 > 1 $$$$ ZINC03815237 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 7.9331 -0.3461 0.2601 C 0 0 0 0 0 0 6.4087 0.7405 -1.3458 C 0 0 0 0 0 0 6.0800 -1.6448 -0.7436 C 0 0 0 0 0 0 4.5651 -1.7112 -0.5143 C 0 0 0 0 0 0 4.2745 -1.3735 0.8899 N 0 0 2 0 0 0 4.3608 -2.5666 1.7353 C 0 0 0 0 0 0 2.9758 -0.7146 1.0905 C 0 0 1 0 0 0 3.0894 0.7800 0.6998 C 0 0 0 0 0 0 1.7258 1.4766 0.7982 C 0 0 2 0 0 0 0.7243 0.7261 -0.0991 C 0 0 1 0 0 0 0.6500 -0.7320 0.4083 C 0 0 0 0 0 0 -0.6393 1.4559 -0.0712 C 0 0 1 0 0 0 -0.4124 2.8477 -0.4209 N 0 0 1 0 0 0 0.5097 3.5023 0.4910 C 0 0 0 0 0 0 1.8194 2.8737 0.3787 N 0 0 1 0 0 0 -1.5220 0.9181 -1.0975 N 0 0 2 0 0 0 -2.9049 1.3717 -0.9773 C 0 0 1 0 0 0 -3.5903 1.1481 -2.3386 C 0 0 0 0 0 0 -5.0793 1.5288 -2.2891 C 0 0 0 0 0 0 -5.8154 0.7607 -1.1802 C 0 0 0 0 0 0 -5.1327 0.9797 0.1786 C 0 0 2 0 0 0 -3.6464 0.5982 0.1352 C 0 0 0 0 0 0 -6.0432 -0.1302 1.5561 Br 0 0 0 0 0 0 6.5683 -0.3137 -0.3147 N 0 3 0 0 0 0 1.9524 -1.3987 0.3066 N 0 0 2 0 0 0 8.2180 0.6353 0.6428 H 0 0 0 0 0 0 7.9885 -1.0477 1.0942 H 0 0 0 0 0 0 8.6699 -0.6460 -0.4870 H 0 0 0 0 0 0 5.3849 0.7889 -1.7178 H 0 0 0 0 0 0 6.6495 1.7225 -0.9357 H 0 0 0 0 0 0 7.0656 0.5613 -2.1986 H 0 0 0 0 0 0 6.5642 -2.4366 -0.1700 H 0 0 0 0 0 0 6.3260 -1.8339 -1.7902 H 0 0 0 0 0 0 4.1680 -2.6957 -0.7713 H 0 0 0 0 0 0 4.0708 -1.0161 -1.1942 H 0 0 0 0 0 0 3.6108 -3.3102 1.4595 H 0 0 0 0 0 0 5.3393 -3.0422 1.6685 H 0 0 0 0 0 0 4.2021 -2.3111 2.7846 H 0 0 0 0 0 0 2.6983 -0.7566 2.1471 H 0 0 0 0 0 0 3.4597 0.8946 -0.3176 H 0 0 0 0 0 0 3.8052 1.2772 1.3550 H 0 0 0 0 0 0 1.3798 1.4439 1.8330 H 0 0 0 0 0 0 1.0966 0.7216 -1.1262 H 0 0 0 0 0 0 -0.0709 -1.2939 -0.1861 H 0 0 0 0 0 0 0.2942 -0.7582 1.4398 H 0 0 0 0 0 0 -1.0805 1.3838 0.9240 H 0 0 0 0 0 0 -0.0534 2.9003 -1.3636 H 0 0 0 0 0 0 0.5887 4.5558 0.2163 H 0 0 0 0 0 0 0.1334 3.4635 1.5156 H 0 0 0 0 0 0 2.4605 3.3838 0.9736 H 0 0 0 0 0 0 -1.5081 -0.0919 -1.0950 H 0 0 0 0 0 0 -2.9290 2.4407 -0.7567 H 0 0 0 0 0 0 -3.0898 1.7384 -3.1077 H 0 0 0 0 0 0 -3.4987 0.1043 -2.6425 H 0 0 0 0 0 0 -5.1763 2.6020 -2.1188 H 0 0 0 0 0 0 -5.5469 1.3276 -3.2535 H 0 0 0 0 0 0 -6.8581 1.0780 -1.1313 H 0 0 0 0 0 0 -5.8287 -0.3037 -1.4192 H 0 0 0 0 0 0 -5.2399 2.0218 0.4847 H 0 0 0 0 0 0 -3.5603 -0.4760 -0.0337 H 0 0 0 0 0 0 -3.2055 0.7973 1.1117 H 0 0 0 0 0 0 5.9249 -0.1028 0.4446 H 0 0 0 0 0 0 1.8421 -2.3486 0.6372 H 0 0 0 0 0 0 1 24 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 24 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 43 1 0 0 0 11 25 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 57 1 0 0 0 20 58 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 59 1 0 0 0 22 60 1 0 0 0 22 61 1 0 0 0 24 62 1 0 0 0 25 63 1 0 0 0 M CHG 1 24 1 M END > egfr_clustered_3D_MM.sdf > ZINC03815237 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 5_S_7_4_6 > 7_S_5_25_8_39 > 9_R_15_10_8_42 > 10_R_12_9_11_43 > 12_R_13_16_10_46 > 17_S_16_22_18_52 > 21_R_23_22_20_59 > 37.641 > 5.06445e-05 > 1 $$$$ ZINC04617779 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 5.4181 1.1034 1.1419 C 0 0 0 0 0 0 4.4921 0.3316 0.3047 N 0 0 1 0 0 0 4.7905 -1.1165 0.4161 C 0 0 0 0 0 0 6.1303 -1.5240 -0.2212 C 0 0 1 0 0 0 6.2481 -3.0236 -0.5239 C 0 0 0 0 0 0 7.3972 -3.1543 -1.3255 O 0 0 0 0 0 0 6.1750 -0.8243 -1.4474 O 0 0 0 0 0 0 3.0896 0.6318 0.6299 C 0 0 1 0 0 0 2.7077 2.1385 0.5885 C 0 0 0 0 0 0 1.2024 2.3339 0.8374 C 0 0 2 0 0 0 0.3962 1.5313 -0.1972 C 0 0 1 0 0 0 0.8492 0.0597 -0.0927 C 0 0 0 0 0 0 -1.1133 1.7370 0.0711 C 0 0 1 0 0 0 -1.3795 3.1668 0.0704 N 0 0 1 0 0 0 -0.6007 3.8694 1.0779 C 0 0 0 0 0 0 0.8138 3.7401 0.7578 N 0 0 1 0 0 0 -1.9014 1.1702 -1.0156 N 0 0 2 0 0 0 -3.3332 1.1127 -0.7378 C 0 0 1 0 0 0 -4.0627 0.9593 -2.0857 C 0 0 0 0 0 0 -5.5818 0.8232 -1.8919 C 0 0 0 0 0 0 -5.9217 -0.3462 -0.9548 C 0 0 0 0 0 0 -5.1932 -0.1962 0.3894 C 0 0 2 0 0 0 -3.6745 -0.0665 0.2000 C 0 0 0 0 0 0 -5.5756 -1.7872 1.5219 Br 0 0 0 0 0 0 2.2812 -0.0510 -0.3734 N 0 0 1 0 0 0 6.4583 0.8726 0.9143 H 0 0 0 0 0 0 5.3141 2.1745 0.9709 H 0 0 0 0 0 0 5.2537 0.9074 2.2026 H 0 0 0 0 0 0 4.0195 -1.7022 -0.0857 H 0 0 0 0 0 0 4.7580 -1.4354 1.4592 H 0 0 0 0 0 0 6.9671 -1.2067 0.4029 H 0 0 0 0 0 0 6.3397 -3.6185 0.3856 H 0 0 0 0 0 0 5.3807 -3.3836 -1.0793 H 0 0 0 0 0 0 7.3705 -2.3739 -1.8750 H 0 0 0 0 0 0 5.5905 -0.0845 -1.2905 H 0 0 0 0 0 0 2.8516 0.2304 1.6179 H 0 0 0 0 0 0 3.2494 2.6904 1.3558 H 0 0 0 0 0 0 2.9927 2.5738 -0.3709 H 0 0 0 0 0 0 0.9699 1.9643 1.8378 H 0 0 0 0 0 0 0.6302 1.9022 -1.1979 H 0 0 0 0 0 0 0.6249 -0.3496 0.8935 H 0 0 0 0 0 0 0.3089 -0.5484 -0.8183 H 0 0 0 0 0 0 -1.3814 1.3024 1.0351 H 0 0 0 0 0 0 -1.1364 3.5370 -0.8377 H 0 0 0 0 0 0 -0.8777 4.9249 1.0651 H 0 0 0 0 0 0 -0.8220 3.4884 2.0772 H 0 0 0 0 0 0 1.3635 4.2982 1.3997 H 0 0 0 0 0 0 -1.5698 0.2439 -1.2465 H 0 0 0 0 0 0 -3.6598 2.0484 -0.2798 H 0 0 0 0 0 0 -3.8524 1.8210 -2.7211 H 0 0 0 0 0 0 -3.6900 0.0841 -2.6200 H 0 0 0 0 0 0 -5.9812 1.7514 -1.4809 H 0 0 0 0 0 0 -6.0680 0.6798 -2.8574 H 0 0 0 0 0 0 -6.9992 -0.3977 -0.7934 H 0 0 0 0 0 0 -5.6350 -1.2876 -1.4259 H 0 0 0 0 0 0 -5.5733 0.6761 0.9238 H 0 0 0 0 0 0 -3.2842 -0.9983 -0.2116 H 0 0 0 0 0 0 -3.2083 0.0627 1.1765 H 0 0 0 0 0 0 2.4818 0.3665 -1.2728 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 40 1 0 0 0 12 25 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 56 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 25 59 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC04617779 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_8_3_1 > 4_S_7_5_3_31 > 8_S_2_25_9_36 > 10_R_16_11_9_39 > 11_R_13_10_12_40 > 13_R_14_17_11_43 > 18_S_17_23_19_49 > 22_R_24_23_21_56 > 24.2452 > 9.65129e-05 > 1 $$$$ ZINC03815175 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 9.1977 -0.5489 0.3149 C 0 0 0 0 0 0 9.0104 -2.7475 -0.7607 C 0 0 0 0 0 0 6.9602 -1.5507 -0.0955 C 0 0 0 0 0 0 6.1443 -0.2644 -0.3173 C 0 0 0 0 0 0 4.6710 -0.4201 0.0866 C 0 0 0 0 0 0 4.0103 0.8606 -0.1064 N 0 0 2 0 0 0 2.6605 0.9140 0.4214 C 0 0 1 0 0 0 2.2071 2.3919 0.3928 C 0 0 0 0 0 0 0.7244 2.5146 0.7704 C 0 0 2 0 0 0 -0.1076 1.6517 -0.1938 C 0 0 1 0 0 0 0.4095 0.1993 -0.0838 C 0 0 0 0 0 0 -1.6068 1.7982 0.1609 C 0 0 1 0 0 0 -1.9408 3.2125 0.1689 N 0 0 1 0 0 0 -1.1336 3.9642 1.1160 C 0 0 0 0 0 0 0.2610 3.8985 0.7037 N 0 0 1 0 0 0 -2.4361 1.1933 -0.8726 N 0 0 2 0 0 0 -3.8286 1.0184 -0.4722 C 0 0 1 0 0 0 -4.6707 0.8736 -1.7537 C 0 0 0 0 0 0 -6.1495 0.6070 -1.4282 C 0 0 0 0 0 0 -6.3096 -0.6317 -0.5328 C 0 0 0 0 0 0 -5.4685 -0.4923 0.7453 C 0 0 2 0 0 0 -3.9904 -0.2276 0.4259 C 0 0 0 0 0 0 -5.6089 -2.1683 1.8089 Br 0 0 0 0 0 0 8.3708 -1.4250 -0.5537 N 0 3 0 0 0 0 1.8265 0.1006 -0.4526 N 0 0 2 0 0 0 8.8069 0.4681 0.3550 H 0 0 0 0 0 0 9.2451 -0.9325 1.3357 H 0 0 0 0 0 0 10.2192 -0.4785 -0.0626 H 0 0 0 0 0 0 8.4477 -3.3499 -1.4760 H 0 0 0 0 0 0 10.0211 -2.6366 -1.1575 H 0 0 0 0 0 0 9.0755 -3.3070 0.1744 H 0 0 0 0 0 0 6.9322 -1.8435 0.9562 H 0 0 0 0 0 0 6.4731 -2.3557 -0.6495 H 0 0 0 0 0 0 6.1980 0.0322 -1.3663 H 0 0 0 0 0 0 6.5683 0.5579 0.2607 H 0 0 0 0 0 0 4.5958 -0.7140 1.1354 H 0 0 0 0 0 0 4.1826 -1.1924 -0.5100 H 0 0 0 0 0 0 3.9555 1.1365 -1.0802 H 0 0 0 0 0 0 2.6263 0.5372 1.4463 H 0 0 0 0 0 0 2.3616 2.8184 -0.6002 H 0 0 0 0 0 0 2.8175 2.9785 1.0807 H 0 0 0 0 0 0 0.5914 2.1507 1.7907 H 0 0 0 0 0 0 0.0509 2.0047 -1.2157 H 0 0 0 0 0 0 -0.1646 -0.4461 -0.7487 H 0 0 0 0 0 0 0.2600 -0.1792 0.9287 H 0 0 0 0 0 0 -1.7989 1.3623 1.1423 H 0 0 0 0 0 0 -1.7852 3.5871 -0.7565 H 0 0 0 0 0 0 -1.4625 5.0049 1.1115 H 0 0 0 0 0 0 -1.2702 3.5857 2.1313 H 0 0 0 0 0 0 0.8219 4.4945 1.3001 H 0 0 0 0 0 0 -2.0563 0.3068 -1.1711 H 0 0 0 0 0 0 -4.1745 1.9045 0.0639 H 0 0 0 0 0 0 -4.5881 1.7801 -2.3555 H 0 0 0 0 0 0 -4.2871 0.0588 -2.3695 H 0 0 0 0 0 0 -6.5759 1.4784 -0.9293 H 0 0 0 0 0 0 -6.7152 0.4743 -2.3511 H 0 0 0 0 0 0 -7.3599 -0.7770 -0.2764 H 0 0 0 0 0 0 -6.0008 -1.5222 -1.0823 H 0 0 0 0 0 0 -5.8640 0.3150 1.3643 H 0 0 0 0 0 0 -3.5720 -1.1037 -0.0711 H 0 0 0 0 0 0 -3.4445 -0.1089 1.3616 H 0 0 0 0 0 0 8.3396 -0.9854 -1.4650 H 0 0 0 0 0 0 2.0882 -0.8715 -0.3780 H 0 0 0 0 0 0 1 24 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 24 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 43 1 0 0 0 11 25 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 57 1 0 0 0 20 58 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 59 1 0 0 0 22 60 1 0 0 0 22 61 1 0 0 0 24 62 1 0 0 0 25 63 1 0 0 0 M CHG 1 24 1 M END > egfr_clustered_3D_MM.sdf > ZINC03815175 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_25_6_8_39 > 9_R_15_10_8_42 > 10_R_12_9_11_43 > 12_R_13_16_10_46 > 17_S_16_22_18_52 > 21_R_23_22_20_59 > 49.8651 > 4.99087e-05 > 1 $$$$ ZINC03815096 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -6.3870 0.4560 -1.2412 C 0 0 0 0 0 0 -4.9501 0.8526 -1.6174 C 0 0 0 0 0 0 -4.0451 0.9388 -0.3741 C 0 0 1 0 0 0 -4.0711 -0.3926 0.4084 C 0 0 0 0 0 0 -5.5090 -0.7828 0.7814 C 0 0 1 0 0 0 -6.4136 -0.8656 -0.4576 C 0 0 0 0 0 0 -5.4886 -2.5501 1.6959 Br 0 0 0 0 0 0 -2.6958 1.2551 -0.8304 N 0 0 1 0 0 0 -1.8406 1.8097 0.2106 C 0 0 1 0 0 0 -0.3650 1.8264 -0.2557 C 0 0 2 0 0 0 0.2657 0.4176 -0.3523 C 0 0 0 0 0 0 2.4814 1.2491 0.1128 C 0 0 2 0 0 0 1.9275 2.6832 0.2685 C 0 0 0 0 0 0 0.4692 2.6440 0.7462 C 0 0 1 0 0 0 -0.1010 3.9836 0.8725 N 0 0 1 0 0 0 -1.4603 3.8833 1.3820 C 0 0 0 0 0 0 -2.2772 3.1832 0.4038 N 0 0 1 0 0 0 3.8091 1.3396 -0.4620 N 0 0 1 0 0 0 4.5689 0.0963 -0.3324 C 0 0 0 0 0 0 6.0273 0.3158 -0.7452 C 0 0 0 0 0 0 6.9809 -1.2307 -0.5441 S 0 0 0 0 0 0 7.2232 -1.4696 0.8827 O 0 0 0 0 0 0 6.4089 -2.2619 -1.4170 O 0 0 0 0 0 0 1.6563 0.4847 -0.8130 N 0 0 1 0 0 0 8.4316 -0.7474 -1.2031 O 0 0 0 0 0 0 -6.8382 1.2478 -0.6416 H 0 0 0 0 0 0 -6.9956 0.3671 -2.1417 H 0 0 0 0 0 0 -4.9607 1.8132 -2.1349 H 0 0 0 0 0 0 -4.5511 0.1253 -2.3259 H 0 0 0 0 0 0 -4.4173 1.7441 0.2624 H 0 0 0 0 0 0 -3.6287 -1.1888 -0.1918 H 0 0 0 0 0 0 -3.4774 -0.3224 1.3196 H 0 0 0 0 0 0 -5.9145 -0.0595 1.4909 H 0 0 0 0 0 0 -7.4352 -1.1060 -0.1604 H 0 0 0 0 0 0 -6.0805 -1.6799 -1.1028 H 0 0 0 0 0 0 -2.2717 0.4359 -1.2422 H 0 0 0 0 0 0 -1.9263 1.2527 1.1446 H 0 0 0 0 0 0 -0.3076 2.3026 -1.2374 H 0 0 0 0 0 0 -0.2999 -0.1921 -1.0569 H 0 0 0 0 0 0 0.2170 -0.0883 0.6133 H 0 0 0 0 0 0 2.5165 0.7626 1.0905 H 0 0 0 0 0 0 1.9871 3.2192 -0.6806 H 0 0 0 0 0 0 2.5406 3.2392 0.9790 H 0 0 0 0 0 0 0.4380 2.1589 1.7234 H 0 0 0 0 0 0 0.4641 4.5484 1.4947 H 0 0 0 0 0 0 -1.8650 4.8865 1.5260 H 0 0 0 0 0 0 -1.4907 3.3788 2.3501 H 0 0 0 0 0 0 -2.1938 3.6663 -0.4797 H 0 0 0 0 0 0 3.7036 1.6277 -1.4270 H 0 0 0 0 0 0 4.5425 -0.2502 0.7026 H 0 0 0 0 0 0 4.1237 -0.6905 -0.9440 H 0 0 0 0 0 0 6.1101 0.5954 -1.7929 H 0 0 0 0 0 0 6.5057 1.0785 -0.1356 H 0 0 0 0 0 0 2.0060 -0.4609 -0.8941 H 0 0 0 0 0 0 9.0289 -0.6247 -0.4839 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 24 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 24 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 25 1 0 0 0 24 54 1 0 0 0 25 55 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815096 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_2_30 > 5_R_7_4_6_33 > 9_R_17_8_10_37 > 10_R_9_14_11_38 > 12_S_18_24_13_41 > 14_R_15_10_13_44 > -20.6223 > 9.51036e-05 > 1 $$$$ ZINC03815358 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.6448 3.5682 -0.8204 C 0 0 0 0 0 0 -2.8101 2.8824 -0.3876 O 0 0 0 0 0 0 -2.7567 1.5132 -0.2390 C 0 0 0 0 0 0 -1.6017 0.7424 -0.5096 C 0 0 0 0 0 0 -1.6013 -0.6600 -0.3285 C 0 0 0 0 0 0 -2.7869 -1.3073 0.1124 C 0 0 0 0 0 0 -3.9310 -0.5341 0.3762 C 0 0 0 0 0 0 -3.9311 0.8702 0.2087 C 0 0 0 0 0 0 -5.0280 1.6687 0.4582 O 0 0 0 0 0 0 -6.2279 1.0557 0.9039 C 0 0 0 0 0 0 -2.8518 -2.6419 0.2858 N 0 0 0 0 0 0 -1.7585 -3.3843 0.0268 C 0 0 0 0 0 0 -0.5356 -2.8461 -0.4111 C 0 0 0 0 0 0 -0.4432 -1.4434 -0.5854 C 0 0 0 0 0 0 0.7160 -0.8631 -0.9910 N 0 0 0 0 0 0 1.7006 -0.2484 -0.3060 C 0 0 0 0 0 0 1.4668 0.3210 0.9657 C 0 0 0 0 0 0 2.5124 0.9595 1.6596 C 0 0 0 0 0 0 3.7974 1.0334 1.0912 C 0 0 0 0 0 0 4.0381 0.4658 -0.1765 C 0 0 0 0 0 0 2.9913 -0.1731 -0.8708 C 0 0 0 0 0 0 5.6083 0.5494 -0.8899 Cl 0 0 0 0 0 0 4.7934 1.6522 1.7683 F 0 0 0 0 0 0 0.5750 -3.7598 -0.6528 C 0 0 0 0 0 0 1.4558 -4.4840 -0.8475 N 0 0 0 0 0 0 -1.8563 4.6361 -0.8733 H 0 0 0 0 0 0 -0.8179 3.4308 -0.1222 H 0 0 0 0 0 0 -1.3378 3.2441 -1.8156 H 0 0 0 0 0 0 -0.6998 1.2159 -0.8603 H 0 0 0 0 0 0 -4.8086 -1.0601 0.7111 H 0 0 0 0 0 0 -6.9890 1.8218 1.0509 H 0 0 0 0 0 0 -6.6108 0.3477 0.1677 H 0 0 0 0 0 0 -6.0845 0.5462 1.8576 H 0 0 0 0 0 0 -1.8690 -4.4491 0.1783 H 0 0 0 0 0 0 1.0626 -1.2848 -1.8429 H 0 0 0 0 0 0 0.4892 0.2771 1.4235 H 0 0 0 0 0 0 2.3330 1.3952 2.6311 H 0 0 0 0 0 0 3.1985 -0.6019 -1.8400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 24 25 3 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815358 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3.54752 > 5.9538e-05 > 1 $$$$ ZINC03815126 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 4.5330 0.5337 1.8760 C 0 0 0 0 0 0 4.1983 0.2406 0.4775 N 0 0 2 0 0 0 5.1279 -0.7700 -0.0706 C 0 0 0 0 0 0 4.9066 -2.1783 0.5071 C 0 0 2 0 0 0 5.5639 -3.2997 -0.3086 C 0 0 0 0 0 0 5.0302 -4.4974 0.2008 O 0 0 0 0 0 0 3.5074 -2.3684 0.4628 O 0 0 0 0 0 0 4.1463 1.4683 -0.3400 C 0 0 2 0 0 0 3.2847 2.6378 0.2139 C 0 0 0 0 0 0 1.7912 2.2777 0.2694 C 0 0 2 0 0 0 1.3260 1.8407 -1.1256 C 0 0 1 0 0 0 2.2327 0.7189 -1.6715 C 0 0 0 0 0 0 -0.1811 1.4952 -1.1247 C 0 0 2 0 0 0 -0.9169 2.6075 -0.5321 N 0 0 1 0 0 0 -0.4255 3.0285 0.7784 C 0 0 0 0 0 0 0.9788 3.4122 0.7084 N 0 0 2 0 0 0 -0.4661 0.2573 -0.4065 N 0 0 2 0 0 0 -1.7954 -0.2933 -0.6411 C 0 0 1 0 0 0 -1.6542 -1.8267 -0.6829 C 0 0 0 0 0 0 -3.0182 -2.5151 -0.8521 C 0 0 0 0 0 0 -3.9957 -2.0915 0.2551 C 0 0 0 0 0 0 -4.1386 -0.5627 0.3007 C 0 0 2 0 0 0 -2.7776 0.1291 0.4734 C 0 0 0 0 0 0 -5.3253 -0.0636 1.8185 Br 0 0 0 0 0 0 3.6384 1.1440 -1.6733 N 0 0 2 0 0 0 3.7704 1.1537 2.3471 H 0 0 0 0 0 0 4.5858 -0.3715 2.4798 H 0 0 0 0 0 0 5.4909 1.0499 1.9568 H 0 0 0 0 0 0 5.0008 -0.8539 -1.1493 H 0 0 0 0 0 0 6.1636 -0.4589 0.0773 H 0 0 0 0 0 0 5.2431 -2.2318 1.5435 H 0 0 0 0 0 0 5.3120 -3.2188 -1.3670 H 0 0 0 0 0 0 6.6506 -3.2898 -0.2163 H 0 0 0 0 0 0 4.1242 -4.2693 0.3984 H 0 0 0 0 0 0 3.1600 -1.4815 0.5430 H 0 0 0 0 0 0 5.1631 1.8478 -0.4615 H 0 0 0 0 0 0 3.4218 3.5005 -0.4397 H 0 0 0 0 0 0 3.6374 2.9701 1.1895 H 0 0 0 0 0 0 1.6582 1.4521 0.9697 H 0 0 0 0 0 0 1.4540 2.6880 -1.8022 H 0 0 0 0 0 0 1.9327 0.4683 -2.6891 H 0 0 0 0 0 0 2.1127 -0.1901 -1.0804 H 0 0 0 0 0 0 -0.5026 1.3728 -2.1606 H 0 0 0 0 0 0 -0.9244 3.3910 -1.1708 H 0 0 0 0 0 0 -1.0173 3.8745 1.1317 H 0 0 0 0 0 0 -0.5586 2.2277 1.5081 H 0 0 0 0 0 0 1.1256 4.2180 0.1180 H 0 0 0 0 0 0 -0.2753 0.3601 0.5791 H 0 0 0 0 0 0 -2.1739 0.0428 -1.6081 H 0 0 0 0 0 0 -1.1835 -2.1852 0.2340 H 0 0 0 0 0 0 -0.9935 -2.1186 -1.5004 H 0 0 0 0 0 0 -2.8909 -3.5981 -0.8407 H 0 0 0 0 0 0 -3.4362 -2.2639 -1.8277 H 0 0 0 0 0 0 -3.6361 -2.4556 1.2187 H 0 0 0 0 0 0 -4.9701 -2.5546 0.0945 H 0 0 0 0 0 0 -4.6188 -0.2040 -0.6108 H 0 0 0 0 0 0 -2.9261 1.2087 0.4712 H 0 0 0 0 0 0 -2.3662 -0.1256 1.4509 H 0 0 0 0 0 0 4.2058 0.4301 -2.1031 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 40 1 0 0 0 12 25 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 56 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 25 59 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815126 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_8_3_1 > 4_R_7_5_3_31 > 8_R_2_25_9_36 > 10_R_16_11_9_39 > 11_R_13_10_12_40 > 13_S_14_17_11_43 > 18_S_17_23_19_49 > 22_R_24_23_21_56 > 36.5558 > 0.000106798 > 1 $$$$ ZINC03815404 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.5731 -3.6519 -0.6152 C 0 0 0 0 0 0 2.7599 -2.9412 -0.2960 O 0 0 0 0 0 0 2.7048 -1.5669 -0.2056 C 0 0 0 0 0 0 1.5272 -0.8158 -0.4306 C 0 0 0 0 0 0 1.5267 0.5932 -0.3130 C 0 0 0 0 0 0 2.7334 1.2667 0.0172 C 0 0 0 0 0 0 3.8998 0.5129 0.2361 C 0 0 0 0 0 0 3.9011 -0.8974 0.1313 C 0 0 0 0 0 0 5.0197 -1.6774 0.3403 O 0 0 0 0 0 0 6.2422 -1.0374 0.6725 C 0 0 0 0 0 0 2.7979 2.6081 0.1272 N 0 0 0 0 0 0 1.6825 3.3313 -0.0883 C 0 0 0 0 0 0 0.4376 2.7669 -0.4180 C 0 0 0 0 0 0 0.3468 1.3573 -0.5251 C 0 0 0 0 0 0 -0.8311 0.7524 -0.8267 N 0 0 0 0 0 0 -1.7621 0.1639 -0.0502 C 0 0 0 0 0 0 -1.4412 -0.3426 1.2278 C 0 0 0 0 0 0 -2.4330 -0.9518 2.0179 C 0 0 0 0 0 0 -3.7515 -1.0577 1.5359 C 0 0 0 0 0 0 -4.0904 -0.5552 0.2582 C 0 0 0 0 0 0 -3.0841 0.0551 -0.5264 C 0 0 0 0 0 0 -5.4710 -0.6666 -0.2515 N 0 3 0 0 0 0 -6.3149 -1.1856 0.4721 O 0 0 0 0 0 0 -5.7092 -0.2398 -1.3768 O 0 5 0 0 0 0 -0.6956 3.6621 -0.6211 C 0 0 0 0 0 0 -1.5942 4.3719 -0.7849 N 0 0 0 0 0 0 0.7954 -3.4868 0.1316 H 0 0 0 0 0 0 1.1955 -3.3753 -1.6005 H 0 0 0 0 0 0 1.7892 -4.7200 -0.6343 H 0 0 0 0 0 0 0.6072 -1.3095 -0.6961 H 0 0 0 0 0 0 4.7932 1.0588 0.4867 H 0 0 0 0 0 0 6.1612 -0.4859 1.6100 H 0 0 0 0 0 0 7.0188 -1.7914 0.8000 H 0 0 0 0 0 0 6.5660 -0.3614 -0.1199 H 0 0 0 0 0 0 1.7929 4.4024 0.0093 H 0 0 0 0 0 0 -1.2390 1.1335 -1.6703 H 0 0 0 0 0 0 -0.4357 -0.2708 1.6171 H 0 0 0 0 0 0 -2.1815 -1.3376 2.9954 H 0 0 0 0 0 0 -4.5064 -1.5272 2.1510 H 0 0 0 0 0 0 -3.3414 0.4414 -1.5021 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 26 3 0 0 0 M CHG 2 22 1 24 -1 M END > egfr_clustered_3D_MM.sdf > ZINC03815404 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2.77207 > 8.68984e-05 > 1 $$$$ ZINC03815401 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 5.6722 0.7979 -1.5838 C 0 0 0 0 0 0 5.3057 0.9818 -0.1813 N 0 0 0 0 0 0 6.4196 1.3644 0.6837 C 0 0 0 0 0 0 4.0397 0.7999 0.2828 C 0 0 0 0 0 0 3.6611 1.2778 1.5598 C 0 0 0 0 0 0 2.3520 1.0906 2.0413 C 0 0 0 0 0 0 1.3973 0.4223 1.2555 C 0 0 0 0 0 0 1.7481 -0.0621 -0.0222 C 0 0 0 0 0 0 3.0639 0.1289 -0.4967 C 0 0 0 0 0 0 0.8528 -0.7067 -0.8002 N 0 0 0 0 0 0 -0.3190 -1.3303 -0.5147 C 0 0 0 0 0 0 -1.5126 -0.5857 -0.3079 C 0 0 0 0 0 0 -1.5344 0.8239 -0.4163 C 0 0 0 0 0 0 -2.7247 1.5558 -0.1955 C 0 0 0 0 0 0 -3.9137 0.8658 0.1253 C 0 0 0 0 0 0 -3.8918 -0.5451 0.2198 C 0 0 0 0 0 0 -2.7119 -1.2795 0.0063 C 0 0 0 0 0 0 -2.7581 -2.6226 0.1048 N 0 0 0 0 0 0 -1.6303 -3.3272 -0.1084 C 0 0 0 0 0 0 -0.3913 -2.7422 -0.4236 C 0 0 0 0 0 0 0.7538 -3.6209 -0.6322 C 0 0 0 0 0 0 1.6609 -4.3189 -0.8015 N 0 0 0 0 0 0 -5.0461 1.6270 0.3297 O 0 0 0 0 0 0 -6.2603 0.9661 0.6506 C 0 0 0 0 0 0 -2.7990 2.9298 -0.2762 O 0 0 0 0 0 0 -1.6124 3.6611 -0.5467 C 0 0 0 0 0 0 4.9241 1.2415 -2.2422 H 0 0 0 0 0 0 6.6255 1.2706 -1.8232 H 0 0 0 0 0 0 5.7548 -0.2637 -1.8204 H 0 0 0 0 0 0 6.3943 0.8042 1.6195 H 0 0 0 0 0 0 7.3863 1.1637 0.2202 H 0 0 0 0 0 0 6.3733 2.4287 0.9174 H 0 0 0 0 0 0 4.3638 1.8038 2.1878 H 0 0 0 0 0 0 2.0797 1.4629 3.0176 H 0 0 0 0 0 0 0.3995 0.2895 1.6471 H 0 0 0 0 0 0 3.3263 -0.2558 -1.4695 H 0 0 0 0 0 0 1.3061 -1.1000 -1.6136 H 0 0 0 0 0 0 -0.6197 1.3330 -0.6715 H 0 0 0 0 0 0 -4.7789 -1.1065 0.4580 H 0 0 0 0 0 0 -1.7261 -4.4006 -0.0229 H 0 0 0 0 0 0 -6.5689 0.2901 -0.1479 H 0 0 0 0 0 0 -6.1763 0.4101 1.5852 H 0 0 0 0 0 0 -7.0493 1.7072 0.7780 H 0 0 0 0 0 0 -0.8528 3.4878 0.2170 H 0 0 0 0 0 0 -1.2049 3.4113 -1.5272 H 0 0 0 0 0 0 -1.8404 4.7269 -0.5476 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 22 3 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815401 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 10.5652 > 0.000111557 > 1 $$$$ ZINC03815108 3D Structure written by MMmdl. 66 68 0 0 1 0 999 V2000 8.0993 3.2809 0.0093 C 0 0 0 0 0 0 9.2940 1.5243 1.2386 C 0 0 0 0 0 0 6.8806 1.2702 0.8141 C 0 0 0 0 0 0 5.8027 1.1810 -0.2836 C 0 0 0 0 0 0 4.5273 0.4848 0.2120 C 0 0 0 0 0 0 3.4592 0.3709 -0.8831 C 0 0 0 0 0 0 2.3140 -0.3447 -0.3460 N 0 0 2 0 0 0 1.2996 -0.5723 -1.3611 C 0 0 2 0 0 0 -0.0827 -0.7197 -0.6986 C 0 0 0 0 0 0 -0.2298 -2.0398 0.0747 C 0 0 2 0 0 0 0.0937 -3.1889 -0.8953 C 0 0 1 0 0 0 1.5207 -3.0367 -1.4369 C 0 0 0 0 0 0 -0.0907 -4.4736 -0.2269 N 0 0 2 0 0 0 -1.4173 -4.6227 0.3736 C 0 0 0 0 0 0 -1.6372 -3.5416 1.3269 N 0 0 2 0 0 0 -1.6425 -2.2581 0.6474 C 0 0 1 0 0 0 -1.9561 -1.2755 1.6732 N 0 0 1 0 0 0 -3.2671 -0.6691 1.4685 C 0 0 1 0 0 0 -3.6927 -0.0115 2.7954 C 0 0 0 0 0 0 -5.0389 0.7184 2.6570 C 0 0 0 0 0 0 -4.9932 1.7630 1.5312 C 0 0 0 0 0 0 -4.5678 1.1160 0.2047 C 0 0 2 0 0 0 -3.2262 0.3809 0.3368 C 0 0 0 0 0 0 -4.3947 2.5299 -1.1849 Br 0 0 0 0 0 0 8.1680 1.8310 0.3225 N 0 3 0 0 0 0 1.6701 -1.7564 -2.1348 N 0 0 2 0 0 0 9.0609 3.6468 -0.3548 H 0 0 0 0 0 0 7.3665 3.4924 -0.7698 H 0 0 0 0 0 0 7.8324 3.8654 0.8917 H 0 0 0 0 0 0 9.3982 0.4482 1.3887 H 0 0 0 0 0 0 10.2403 1.8860 0.8325 H 0 0 0 0 0 0 9.1478 1.9884 2.2158 H 0 0 0 0 0 0 6.5159 1.8555 1.6609 H 0 0 0 0 0 0 7.0564 0.2620 1.1953 H 0 0 0 0 0 0 6.1904 0.6317 -1.1432 H 0 0 0 0 0 0 5.5328 2.1744 -0.6432 H 0 0 0 0 0 0 4.1185 1.0286 1.0655 H 0 0 0 0 0 0 4.7732 -0.5159 0.5731 H 0 0 0 0 0 0 3.8608 -0.1666 -1.7436 H 0 0 0 0 0 0 3.1513 1.3594 -1.2296 H 0 0 0 0 0 0 1.8800 0.1878 0.3991 H 0 0 0 0 0 0 1.2522 0.2988 -2.0190 H 0 0 0 0 0 0 -0.8450 -0.6812 -1.4777 H 0 0 0 0 0 0 -0.2830 0.1275 -0.0428 H 0 0 0 0 0 0 0.4972 -2.0404 0.8883 H 0 0 0 0 0 0 -0.5993 -3.1361 -1.7373 H 0 0 0 0 0 0 2.2415 -3.1030 -0.6207 H 0 0 0 0 0 0 1.7446 -3.8574 -2.1198 H 0 0 0 0 0 0 0.6490 -4.6375 0.4473 H 0 0 0 0 0 0 -2.1958 -4.6116 -0.3924 H 0 0 0 0 0 0 -1.4963 -5.5825 0.8871 H 0 0 0 0 0 0 -0.8907 -3.5763 2.0036 H 0 0 0 0 0 0 -2.3827 -2.2673 -0.1564 H 0 0 0 0 0 0 -2.0157 -1.7738 2.5479 H 0 0 0 0 0 0 -3.9915 -1.4496 1.2251 H 0 0 0 0 0 0 -2.9323 0.7011 3.1197 H 0 0 0 0 0 0 -3.7704 -0.7627 3.5826 H 0 0 0 0 0 0 -5.8296 -0.0054 2.4543 H 0 0 0 0 0 0 -5.2987 1.2013 3.5997 H 0 0 0 0 0 0 -5.9678 2.2403 1.4199 H 0 0 0 0 0 0 -4.2907 2.5546 1.7959 H 0 0 0 0 0 0 -5.3385 0.4234 -0.1376 H 0 0 0 0 0 0 -2.4391 1.1083 0.5386 H 0 0 0 0 0 0 -2.9848 -0.0846 -0.6181 H 0 0 0 0 0 0 8.3786 1.3528 -0.5443 H 0 0 0 0 0 0 2.6154 -1.6697 -2.4860 H 0 0 0 0 0 0 1 25 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 25 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 46 1 0 0 0 12 26 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 19 57 1 0 0 0 20 21 1 0 0 0 20 58 1 0 0 0 20 59 1 0 0 0 21 22 1 0 0 0 21 60 1 0 0 0 21 61 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 62 1 0 0 0 23 63 1 0 0 0 23 64 1 0 0 0 25 65 1 0 0 0 26 66 1 0 0 0 M CHG 1 25 1 M END > egfr_clustered_3D_MM.sdf > ZINC03815108 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 8_S_26_7_9_42 > 10_R_16_11_9_45 > 11_S_13_12_10_46 > 16_R_15_17_10_53 > 18_S_17_23_19_55 > 22_R_24_23_21_62 > -2.14757 > 7.98645e-05 > 1 $$$$ ZINC03815154 3D Structure written by MMmdl. 69 71 0 0 1 0 999 V2000 7.1550 -2.8943 -1.1191 C 0 0 0 0 0 0 6.0562 -2.4792 -0.1299 C 0 0 2 0 0 0 5.2214 -3.6917 0.3225 C 0 0 0 0 0 0 4.1186 -3.2760 1.3084 C 0 0 0 0 0 0 3.2175 -2.1827 0.7142 C 0 0 0 0 0 0 4.0459 -0.9609 0.2676 C 0 0 1 0 0 0 5.1422 -1.3908 -0.7252 C 0 0 0 0 0 0 3.1937 0.0164 -0.3996 N 0 0 1 0 0 0 2.3706 0.8253 0.4854 C 0 0 2 0 0 0 1.3080 1.5786 -0.3485 C 0 0 1 0 0 0 0.2429 0.6417 -0.9561 C 0 0 0 0 0 0 -1.4381 2.4225 -1.0185 C 0 0 2 0 0 0 -0.4623 3.3630 -0.2706 C 0 0 0 0 0 0 0.5867 2.5935 0.5504 C 0 0 2 0 0 0 1.5738 3.4958 1.1407 N 0 0 2 0 0 0 2.5173 2.7375 1.9494 C 0 0 0 0 0 0 3.2506 1.8097 1.0978 N 0 0 1 0 0 0 -2.3763 1.7975 -0.0958 N 0 0 2 0 0 0 -3.5419 1.2630 -0.7816 C 0 0 0 0 0 0 -4.4005 0.4950 0.2315 C 0 0 0 0 0 0 -5.5962 -0.2073 -0.4276 C 0 0 0 0 0 0 -6.4188 -1.0278 0.5846 C 0 0 0 0 0 0 -7.2980 -2.7896 -0.9312 C 0 0 0 0 0 0 -8.6144 -2.0622 1.0079 C 0 0 0 0 0 0 -0.7231 1.3941 -1.7645 N 0 0 2 0 0 0 -7.6213 -1.6627 -0.0195 N 0 3 0 0 0 0 7.7673 -2.0397 -1.4089 H 0 0 0 0 0 0 7.8200 -3.6386 -0.6800 H 0 0 0 0 0 0 6.7317 -3.3224 -2.0284 H 0 0 0 0 0 0 6.5480 -2.0605 0.7497 H 0 0 0 0 0 0 4.7702 -4.1749 -0.5456 H 0 0 0 0 0 0 5.8665 -4.4380 0.7884 H 0 0 0 0 0 0 3.5184 -4.1448 1.5803 H 0 0 0 0 0 0 4.5723 -2.9134 2.2317 H 0 0 0 0 0 0 2.4702 -1.8993 1.4544 H 0 0 0 0 0 0 2.6701 -2.5886 -0.1380 H 0 0 0 0 0 0 4.5301 -0.5069 1.1332 H 0 0 0 0 0 0 4.6853 -1.7637 -1.6438 H 0 0 0 0 0 0 5.7441 -0.5261 -1.0089 H 0 0 0 0 0 0 3.7405 0.6536 -0.9648 H 0 0 0 0 0 0 1.8817 0.2197 1.2493 H 0 0 0 0 0 0 1.8061 2.1146 -1.1595 H 0 0 0 0 0 0 -0.2725 0.0900 -0.1692 H 0 0 0 0 0 0 0.7313 -0.0978 -1.5916 H 0 0 0 0 0 0 -2.0008 3.0328 -1.7283 H 0 0 0 0 0 0 -1.0105 4.0620 0.3611 H 0 0 0 0 0 0 0.0563 3.9750 -1.0112 H 0 0 0 0 0 0 0.0743 2.0585 1.3511 H 0 0 0 0 0 0 1.1296 4.2169 1.6921 H 0 0 0 0 0 0 2.0079 2.2072 2.7567 H 0 0 0 0 0 0 3.2256 3.4287 2.4092 H 0 0 0 0 0 0 3.9524 1.3438 1.6549 H 0 0 0 0 0 0 -2.6582 2.4984 0.5779 H 0 0 0 0 0 0 -4.1092 2.0734 -1.2431 H 0 0 0 0 0 0 -3.2271 0.5899 -1.5803 H 0 0 0 0 0 0 -3.7765 -0.2487 0.7317 H 0 0 0 0 0 0 -4.7499 1.1772 1.0083 H 0 0 0 0 0 0 -6.2273 0.5426 -0.9074 H 0 0 0 0 0 0 -5.2151 -0.8494 -1.2222 H 0 0 0 0 0 0 -5.7936 -1.7886 1.0570 H 0 0 0 0 0 0 -6.7342 -0.3551 1.3849 H 0 0 0 0 0 0 -8.2064 -3.2195 -1.3567 H 0 0 0 0 0 0 -6.6793 -2.4684 -1.7694 H 0 0 0 0 0 0 -6.7670 -3.5855 -0.4056 H 0 0 0 0 0 0 -8.9200 -1.2078 1.6143 H 0 0 0 0 0 0 -9.5159 -2.4682 0.5455 H 0 0 0 0 0 0 -8.2079 -2.8227 1.6774 H 0 0 0 0 0 0 -1.3525 0.7638 -2.2340 H 0 0 0 0 0 0 -8.0733 -0.9518 -0.5801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 25 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 25 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 54 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 21 59 1 0 0 0 22 26 1 0 0 0 22 60 1 0 0 0 22 61 1 0 0 0 23 26 1 0 0 0 23 62 1 0 0 0 23 63 1 0 0 0 23 64 1 0 0 0 24 26 1 0 0 0 24 65 1 0 0 0 24 66 1 0 0 0 24 67 1 0 0 0 25 68 1 0 0 0 26 69 1 0 0 0 M CHG 1 26 1 M END > egfr_clustered_3D_MM.sdf > ZINC03815154 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_30 > 6_S_8_7_5_37 > 9_S_17_8_10_41 > 10_S_9_14_11_42 > 12_R_25_18_13_45 > 14_S_15_10_13_48 > 50.2062 > 7.84044e-05 > 1 $$$$ ZINC04617776 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 -5.5760 3.5969 -0.2486 C 0 0 0 0 0 0 -4.4347 1.4789 -0.8619 C 0 0 0 0 0 0 -3.4274 1.3696 0.2964 C 0 0 0 0 0 0 -2.4111 0.3843 -0.0385 N 0 0 2 0 0 0 -1.5461 0.0990 1.0937 C 0 0 2 0 0 0 -0.1689 -0.3693 0.5896 C 0 0 0 0 0 0 -0.2106 -1.7751 -0.0313 C 0 0 2 0 0 0 -0.8182 -2.7289 1.0115 C 0 0 1 0 0 0 -2.2305 -2.2665 1.3932 C 0 0 0 0 0 0 -0.8228 -4.0945 0.4971 N 0 0 2 0 0 0 0.4981 -4.5438 0.0538 C 0 0 0 0 0 0 0.9901 -3.6385 -0.9779 N 0 0 2 0 0 0 1.1779 -2.3032 -0.4389 C 0 0 1 0 0 0 1.7411 -1.5198 -1.5275 N 0 0 1 0 0 0 3.1172 -1.1160 -1.2573 C 0 0 1 0 0 0 3.7574 -0.7043 -2.5971 C 0 0 0 0 0 0 5.1946 -0.1932 -2.4026 C 0 0 0 0 0 0 5.2408 0.9751 -1.4057 C 0 0 0 0 0 0 4.6032 0.5740 -0.0672 C 0 0 2 0 0 0 3.1702 0.0562 -0.2538 C 0 0 0 0 0 0 4.5613 2.1576 1.1372 Br 0 0 0 0 0 0 -6.8755 1.7381 -1.2501 C 0 0 0 0 0 0 -7.4366 0.4106 -0.7151 C 0 0 0 0 0 0 -7.3887 0.4774 0.7014 O 0 0 0 0 0 0 -5.6985 2.1308 -0.4374 N 0 3 2 0 0 0 -2.1928 -0.9052 1.9367 N 0 0 2 0 0 0 -5.3725 4.1011 -1.1947 H 0 0 0 0 0 0 -6.4943 4.0147 0.1675 H 0 0 0 0 0 0 -4.7722 3.8434 0.4461 H 0 0 0 0 0 0 -3.9985 2.0002 -1.7159 H 0 0 0 0 0 0 -4.6627 0.4682 -1.2058 H 0 0 0 0 0 0 -3.9431 1.0450 1.2020 H 0 0 0 0 0 0 -2.9601 2.3317 0.5148 H 0 0 0 0 0 0 -1.8082 0.7112 -0.7873 H 0 0 0 0 0 0 -1.3859 1.0160 1.6661 H 0 0 0 0 0 0 0.5223 -0.3788 1.4334 H 0 0 0 0 0 0 0.2406 0.3470 -0.1226 H 0 0 0 0 0 0 -0.8579 -1.7429 -0.9088 H 0 0 0 0 0 0 -0.1956 -2.7017 1.9082 H 0 0 0 0 0 0 -2.8873 -2.3053 0.5234 H 0 0 0 0 0 0 -2.6506 -2.9483 2.1342 H 0 0 0 0 0 0 -1.5209 -4.2093 -0.2293 H 0 0 0 0 0 0 1.2003 -4.5770 0.8899 H 0 0 0 0 0 0 0.4408 -5.5572 -0.3476 H 0 0 0 0 0 0 0.3170 -3.6309 -1.7282 H 0 0 0 0 0 0 1.8415 -2.3447 0.4283 H 0 0 0 0 0 0 1.7935 -2.1306 -2.3288 H 0 0 0 0 0 0 3.6725 -1.9691 -0.8608 H 0 0 0 0 0 0 3.1622 0.0781 -3.0712 H 0 0 0 0 0 0 3.7672 -1.5486 -3.2878 H 0 0 0 0 0 0 5.8281 -1.0061 -2.0450 H 0 0 0 0 0 0 5.6104 0.1212 -3.3606 H 0 0 0 0 0 0 6.2715 1.2964 -1.2488 H 0 0 0 0 0 0 4.7111 1.8326 -1.8234 H 0 0 0 0 0 0 5.2129 -0.1862 0.4241 H 0 0 0 0 0 0 2.5413 0.8730 -0.6096 H 0 0 0 0 0 0 2.7769 -0.2438 0.7168 H 0 0 0 0 0 0 -7.6581 2.4929 -1.1497 H 0 0 0 0 0 0 -6.6371 1.6807 -2.3139 H 0 0 0 0 0 0 -8.4620 0.2566 -1.0582 H 0 0 0 0 0 0 -6.8506 -0.4439 -1.0589 H 0 0 0 0 0 0 -7.8913 -0.2472 1.0645 H 0 0 0 0 0 0 -5.9616 1.7152 0.4561 H 0 0 0 0 0 0 -3.1152 -0.6178 2.2375 H 0 0 0 0 0 0 1 25 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 39 1 0 0 0 9 26 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 55 1 0 0 0 20 56 1 0 0 0 20 57 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 22 58 1 0 0 0 22 59 1 0 0 0 23 24 1 0 0 0 23 60 1 0 0 0 23 61 1 0 0 0 24 62 1 0 0 0 25 63 1 0 0 0 26 64 1 0 0 0 M CHG 1 25 1 M END > egfr_clustered_3D_MM.sdf > ZINC04617776 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 5_S_26_4_6_35 > 7_R_13_8_6_38 > 8_S_10_9_7_39 > 13_R_12_14_7_46 > 15_S_14_20_16_48 > 19_R_21_20_18_55 > 25_R_22_2_1_63 > -6.92635 > 6.88271e-05 > 1 $$$$ ZINC03815165 3D Structure written by MMmdl. 66 68 0 0 1 0 999 V2000 10.2650 -1.5135 -1.1325 C 0 0 0 0 0 0 9.3006 -2.0443 1.0609 C 0 0 0 0 0 0 8.1170 -0.4985 -0.4823 C 0 0 0 0 0 0 6.6622 -0.7958 -0.0694 C 0 0 0 0 0 0 5.7422 0.4091 -0.3089 C 0 0 0 0 0 0 4.2928 0.1478 0.1216 C 0 0 0 0 0 0 3.5289 1.3639 -0.0999 N 0 0 2 0 0 0 2.1731 1.3087 0.4099 C 0 0 1 0 0 0 1.5930 2.7408 0.3661 C 0 0 0 0 0 0 0.1051 2.7334 0.7437 C 0 0 2 0 0 0 -0.6480 1.7913 -0.2115 C 0 0 1 0 0 0 -0.0015 0.3919 -0.0945 C 0 0 0 0 0 0 -2.1529 1.8042 0.1484 C 0 0 1 0 0 0 -2.6147 3.1823 0.1484 N 0 0 1 0 0 0 -1.8751 4.0108 1.0867 C 0 0 0 0 0 0 -0.4822 4.0690 0.6679 N 0 0 1 0 0 0 -2.9278 1.1194 -0.8774 N 0 0 2 0 0 0 -4.2936 0.8129 -0.4655 C 0 0 1 0 0 0 -5.1288 0.5879 -1.7399 C 0 0 0 0 0 0 -6.5729 0.1822 -1.4018 C 0 0 0 0 0 0 -6.6070 -1.0653 -0.5050 C 0 0 0 0 0 0 -5.7721 -0.8456 0.7660 C 0 0 2 0 0 0 -4.3285 -0.4422 0.4338 C 0 0 0 0 0 0 -5.7446 -2.5264 1.8311 Br 0 0 0 0 0 0 9.0155 -1.6767 -0.3492 N 0 3 0 0 0 0 1.4178 0.4223 -0.4646 N 0 0 2 0 0 0 10.8562 -0.6726 -0.7649 H 0 0 0 0 0 0 10.8842 -2.4105 -1.0755 H 0 0 0 0 0 0 10.0488 -1.3376 -2.1877 H 0 0 0 0 0 0 8.3910 -2.3009 1.6043 H 0 0 0 0 0 0 9.9550 -2.9162 1.1116 H 0 0 0 0 0 0 9.7920 -1.2271 1.5923 H 0 0 0 0 0 0 8.1105 -0.1729 -1.5247 H 0 0 0 0 0 0 8.5133 0.3402 0.0942 H 0 0 0 0 0 0 6.6070 -1.0618 0.9866 H 0 0 0 0 0 0 6.2785 -1.6505 -0.6290 H 0 0 0 0 0 0 5.7620 0.6833 -1.3653 H 0 0 0 0 0 0 6.1252 1.2724 0.2393 H 0 0 0 0 0 0 4.2535 -0.1203 1.1789 H 0 0 0 0 0 0 3.8649 -0.6790 -0.4473 H 0 0 0 0 0 0 3.4796 1.6203 -1.0785 H 0 0 0 0 0 0 2.1612 0.9373 1.4372 H 0 0 0 0 0 0 1.7111 3.1687 -0.6312 H 0 0 0 0 0 0 2.1493 3.3849 1.0483 H 0 0 0 0 0 0 0.0069 2.3669 1.7670 H 0 0 0 0 0 0 -0.5248 2.1502 -1.2361 H 0 0 0 0 0 0 -0.5145 -0.3064 -0.7560 H 0 0 0 0 0 0 -0.1146 0.0063 0.9200 H 0 0 0 0 0 0 -2.3009 1.3596 1.1335 H 0 0 0 0 0 0 -2.4928 3.5622 -0.7800 H 0 0 0 0 0 0 -2.2969 5.0174 1.0766 H 0 0 0 0 0 0 -1.9724 3.6288 2.1051 H 0 0 0 0 0 0 0.0271 4.7175 1.2557 H 0 0 0 0 0 0 -2.4649 0.2736 -1.1771 H 0 0 0 0 0 0 -4.7173 1.6628 0.0736 H 0 0 0 0 0 0 -5.1376 1.4976 -2.3422 H 0 0 0 0 0 0 -4.6746 -0.1872 -2.3588 H 0 0 0 0 0 0 -7.0757 1.0097 -0.8993 H 0 0 0 0 0 0 -7.1311 -0.0043 -2.3199 H 0 0 0 0 0 0 -7.6365 -1.3094 -0.2397 H 0 0 0 0 0 0 -6.2195 -1.9228 -1.0571 H 0 0 0 0 0 0 -6.2369 -0.0786 1.3880 H 0 0 0 0 0 0 -3.8330 -1.2749 -0.0671 H 0 0 0 0 0 0 -3.7879 -0.2715 1.3646 H 0 0 0 0 0 0 8.5284 -2.4601 -0.7652 H 0 0 0 0 0 0 1.7760 -0.5187 -0.3927 H 0 0 0 0 0 0 1 25 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 25 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 46 1 0 0 0 12 26 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 19 57 1 0 0 0 20 21 1 0 0 0 20 58 1 0 0 0 20 59 1 0 0 0 21 22 1 0 0 0 21 60 1 0 0 0 21 61 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 62 1 0 0 0 23 63 1 0 0 0 23 64 1 0 0 0 25 65 1 0 0 0 26 66 1 0 0 0 M CHG 1 25 1 M END > egfr_clustered_3D_MM.sdf > ZINC03815165 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 8_R_26_7_9_42 > 10_R_16_11_9_45 > 11_R_13_10_12_46 > 13_R_14_17_11_49 > 18_S_17_23_19_55 > 22_R_24_23_21_62 > 46.6912 > 6.94059e-05 > 1 $$$$ ZINC03815352 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.7727 -3.3777 1.1574 C 0 0 0 0 0 0 -4.4416 -2.1596 0.8666 O 0 0 0 0 0 0 -3.6832 -1.0772 0.4670 C 0 0 0 0 0 0 -2.2674 -1.0643 0.4738 C 0 0 0 0 0 0 -1.5518 0.0718 0.0408 C 0 0 0 0 0 0 -2.2579 1.2137 -0.3887 C 0 0 0 0 0 0 -3.6742 1.2263 -0.4004 C 0 0 0 0 0 0 -4.3731 0.0787 0.0352 C 0 0 0 0 0 0 -5.7437 0.0881 0.0123 O 0 0 0 0 0 0 -6.3226 0.3676 1.2753 C 0 0 0 0 0 0 -4.4302 2.3087 -0.8043 O 0 0 0 0 0 0 -3.7638 3.4258 -1.3717 C 0 0 0 0 0 0 -0.2016 0.1054 0.0617 N 0 0 0 0 0 0 0.7876 -0.7480 -0.2845 C 0 0 0 0 0 0 2.1435 -0.3780 -0.1776 C 0 0 0 0 0 0 2.5760 0.8725 0.3183 C 0 0 0 0 0 0 3.9571 1.1746 0.3944 C 0 0 0 0 0 0 4.9049 0.2161 -0.0296 C 0 0 0 0 0 0 4.4576 -1.0337 -0.5172 C 0 0 0 0 0 0 3.0886 -1.3430 -0.5936 C 0 0 0 0 0 0 2.7021 -2.5404 -1.0575 N 0 0 0 0 0 0 1.3996 -2.7819 -1.1077 C 0 0 0 0 0 0 0.4303 -1.9537 -0.7450 N 0 0 0 0 0 0 6.2366 0.5658 0.0641 O 0 0 0 0 0 0 7.2159 -0.3729 -0.3534 C 0 0 0 0 0 0 4.4497 2.3720 0.8661 O 0 0 0 0 0 0 3.5384 3.3456 1.3522 C 0 0 0 0 0 0 -3.1808 -3.7219 0.3079 H 0 0 0 0 0 0 -3.1282 -3.2787 2.0317 H 0 0 0 0 0 0 -4.5107 -4.1486 1.3783 H 0 0 0 0 0 0 -1.7089 -1.9241 0.8088 H 0 0 0 0 0 0 -1.6996 2.0768 -0.7137 H 0 0 0 0 0 0 -7.4078 0.3961 1.1801 H 0 0 0 0 0 0 -6.0711 -0.3971 2.0111 H 0 0 0 0 0 0 -5.9931 1.3369 1.6521 H 0 0 0 0 0 0 -3.1159 3.9148 -0.6433 H 0 0 0 0 0 0 -3.1773 3.1397 -2.2459 H 0 0 0 0 0 0 -4.5037 4.1571 -1.6968 H 0 0 0 0 0 0 0.1558 1.0352 0.1863 H 0 0 0 0 0 0 1.8456 1.5912 0.6463 H 0 0 0 0 0 0 5.1445 -1.7940 -0.8463 H 0 0 0 0 0 0 1.0977 -3.7496 -1.4802 H 0 0 0 0 0 0 7.1064 -0.6195 -1.4102 H 0 0 0 0 0 0 8.2076 0.0581 -0.2167 H 0 0 0 0 0 0 7.1693 -1.2873 0.2395 H 0 0 0 0 0 0 2.8631 3.6872 0.5668 H 0 0 0 0 0 0 2.9572 2.9645 2.1929 H 0 0 0 0 0 0 4.0963 4.2129 1.7052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815352 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -69.9219 > 4.80271e-05 > 1 $$$$ ZINC03815173 3D Structure written by MMmdl. 69 71 0 0 1 0 999 V2000 10.9873 -2.0002 0.4668 C 0 0 0 0 0 0 10.3589 -0.9625 -1.6672 C 0 0 0 0 0 0 8.6321 -1.3957 0.0668 C 0 0 0 0 0 0 7.6772 -0.2261 -0.2389 C 0 0 0 0 0 0 6.2258 -0.5269 0.1685 C 0 0 0 0 0 0 5.2835 0.6477 -0.1294 C 0 0 0 0 0 0 3.8350 0.3657 0.2904 C 0 0 0 0 0 0 3.0344 1.5452 0.0033 N 0 0 2 0 0 0 1.6684 1.4536 0.4782 C 0 0 1 0 0 0 1.0357 2.8605 0.3848 C 0 0 0 0 0 0 -0.4583 2.8032 0.7330 C 0 0 2 0 0 0 -1.1547 1.8086 -0.2123 C 0 0 1 0 0 0 -0.4556 0.4391 -0.0494 C 0 0 0 0 0 0 -2.6656 1.7699 0.1195 C 0 0 1 0 0 0 -3.1817 3.1280 0.0766 N 0 0 1 0 0 0 -2.4938 4.0071 1.0083 C 0 0 0 0 0 0 -1.0968 4.1120 0.6133 N 0 0 1 0 0 0 -3.3925 1.0298 -0.9031 N 0 0 2 0 0 0 -4.7529 0.6787 -0.5093 C 0 0 1 0 0 0 -5.5529 0.3891 -1.7931 C 0 0 0 0 0 0 -6.9865 -0.0647 -1.4723 C 0 0 0 0 0 0 -6.9898 -1.2897 -0.5444 C 0 0 0 0 0 0 -6.1897 -1.0054 0.7361 C 0 0 2 0 0 0 -4.7564 -0.5541 0.4210 C 0 0 0 0 0 0 -6.1193 -2.6563 1.8451 Br 0 0 0 0 0 0 10.0558 -1.0700 -0.2174 N 0 3 0 0 0 0 0.9682 0.5198 -0.3927 N 0 0 2 0 0 0 10.8629 -3.0228 0.1054 H 0 0 0 0 0 0 12.0258 -1.7085 0.3004 H 0 0 0 0 0 0 10.8217 -2.0012 1.5456 H 0 0 0 0 0 0 9.7733 -0.1774 -2.1462 H 0 0 0 0 0 0 11.4095 -0.7144 -1.8281 H 0 0 0 0 0 0 10.1544 -1.9007 -2.1862 H 0 0 0 0 0 0 8.5294 -1.6456 1.1248 H 0 0 0 0 0 0 8.3334 -2.2882 -0.4871 H 0 0 0 0 0 0 7.6902 0.0130 -1.3028 H 0 0 0 0 0 0 8.0099 0.6716 0.2851 H 0 0 0 0 0 0 6.1793 -0.7584 1.2340 H 0 0 0 0 0 0 5.8687 -1.4148 -0.3562 H 0 0 0 0 0 0 5.3138 0.8800 -1.1952 H 0 0 0 0 0 0 5.6380 1.5395 0.3909 H 0 0 0 0 0 0 3.7882 0.1421 1.3576 H 0 0 0 0 0 0 3.4442 -0.4996 -0.2469 H 0 0 0 0 0 0 3.0089 1.7608 -0.9854 H 0 0 0 0 0 0 1.6436 1.1065 1.5138 H 0 0 0 0 0 0 1.1592 3.2669 -0.6208 H 0 0 0 0 0 0 1.5525 3.5424 1.0613 H 0 0 0 0 0 0 -0.5622 2.4576 1.7629 H 0 0 0 0 0 0 -1.0257 2.1474 -1.2430 H 0 0 0 0 0 0 -0.9261 -0.2945 -0.7040 H 0 0 0 0 0 0 -0.5731 0.0724 0.9716 H 0 0 0 0 0 0 -2.8147 1.3434 1.1124 H 0 0 0 0 0 0 -3.0531 3.4897 -0.8581 H 0 0 0 0 0 0 -2.9551 4.9953 0.9666 H 0 0 0 0 0 0 -2.5951 3.6451 2.0336 H 0 0 0 0 0 0 -0.6238 4.7930 1.1945 H 0 0 0 0 0 0 -2.8895 0.1965 -1.1719 H 0 0 0 0 0 0 -5.2204 1.5240 -0.0002 H 0 0 0 0 0 0 -5.5851 1.2825 -2.4187 H 0 0 0 0 0 0 -5.0564 -0.3826 -2.3830 H 0 0 0 0 0 0 -7.5312 0.7546 -1.0011 H 0 0 0 0 0 0 -7.5184 -0.2961 -2.3958 H 0 0 0 0 0 0 -8.0141 -1.5676 -0.2924 H 0 0 0 0 0 0 -6.5581 -2.1448 -1.0666 H 0 0 0 0 0 0 -6.6959 -0.2416 1.3290 H 0 0 0 0 0 0 -4.2190 -1.3788 -0.0490 H 0 0 0 0 0 0 -4.2412 -0.3392 1.3570 H 0 0 0 0 0 0 10.2281 -0.1580 0.1863 H 0 0 0 0 0 0 1.3672 -0.4025 -0.2945 H 0 0 0 0 0 0 1 26 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 26 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 49 1 0 0 0 13 27 1 0 0 0 13 50 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 54 1 0 0 0 16 55 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 57 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 58 1 0 0 0 20 21 1 0 0 0 20 59 1 0 0 0 20 60 1 0 0 0 21 22 1 0 0 0 21 61 1 0 0 0 21 62 1 0 0 0 22 23 1 0 0 0 22 63 1 0 0 0 22 64 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 65 1 0 0 0 24 66 1 0 0 0 24 67 1 0 0 0 26 68 1 0 0 0 27 69 1 0 0 0 M CHG 1 26 1 M END > egfr_clustered_3D_MM.sdf > ZINC03815173 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 9_R_27_8_10_45 > 11_R_17_12_10_48 > 12_R_14_11_13_49 > 14_R_15_18_12_52 > 19_S_18_24_20_58 > 23_R_25_24_22_65 > 48.7539 > 8.27651e-05 > 1 $$$$ fmcs-1.0/sample_files/egfr_clustered_3D_MM_9.sdf000755 000770 000024 00000243227 11754344114 022047 0ustar00dalkestaff000000 000000 ZINC03815200 3D Structure written by MMmdl. 31 34 0 0 1 0 999 V2000 3.0181 2.9261 -0.7644 C 0 0 0 0 0 0 1.6722 2.5247 -0.6525 C 0 0 0 0 0 0 1.3495 1.2215 -0.2167 C 0 0 0 0 0 0 2.3930 0.3299 0.1214 C 0 0 0 0 0 0 3.7382 0.7303 0.0092 C 0 0 0 0 0 0 4.0516 2.0284 -0.4345 C 0 0 0 0 0 0 5.2213 -0.5532 0.4908 Br 0 0 0 0 0 0 0.0505 0.8744 -0.1029 N 0 0 0 0 0 0 -0.6815 -0.2255 -0.3864 C 0 0 0 0 0 0 -2.0755 -0.2447 -0.1839 C 0 0 0 0 0 0 -2.7967 0.8581 0.3450 C 0 0 0 0 0 0 -4.1825 0.7153 0.4978 C 0 0 0 0 0 0 -4.8337 -0.4486 0.1537 C 0 0 0 0 0 0 -4.1426 -1.5503 -0.3655 C 0 0 0 0 0 0 -2.7436 -1.4536 -0.5373 C 0 0 0 0 0 0 -2.0646 -2.4990 -1.0305 N 0 0 0 0 0 0 -0.7537 -2.3633 -1.1723 C 0 0 0 0 0 0 -0.0343 -1.2893 -0.8784 N 0 0 0 0 0 0 -6.1614 -0.3186 0.4026 O 0 0 0 0 0 0 -6.3288 0.9759 0.9221 C 0 0 0 0 0 0 -5.0775 1.6140 0.9744 O 0 0 0 0 0 0 3.2580 3.9226 -1.1050 H 0 0 0 0 0 0 0.8936 3.2265 -0.9148 H 0 0 0 0 0 0 2.1715 -0.6692 0.4665 H 0 0 0 0 0 0 5.0852 2.3307 -0.5191 H 0 0 0 0 0 0 -0.5447 1.6651 0.0687 H 0 0 0 0 0 0 -2.3220 1.7813 0.6350 H 0 0 0 0 0 0 -4.6609 -2.4575 -0.6293 H 0 0 0 0 0 0 -0.2172 -3.2126 -1.5691 H 0 0 0 0 0 0 -6.7519 0.9152 1.9257 H 0 0 0 0 0 0 -7.0040 1.5433 0.2803 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815200 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -84.426 > 0.00014702 > 1 $$$$ ZINC00006271 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 3.1297 -1.9548 -1.1037 C 0 0 0 0 0 0 1.7358 -1.7723 -1.0159 C 0 0 0 0 0 0 1.2012 -0.5721 -0.4956 C 0 0 0 0 0 0 2.0834 0.4487 -0.0798 C 0 0 0 0 0 0 3.4777 0.2666 -0.1675 C 0 0 0 0 0 0 4.0022 -0.9349 -0.6783 C 0 0 0 0 0 0 4.7253 1.7346 0.4374 Br 0 0 0 0 0 0 -0.1296 -0.3641 -0.4190 N 0 0 0 0 0 0 -1.2055 -1.0939 -0.0499 C 0 0 0 0 0 0 -2.4879 -0.5059 0.0220 C 0 0 0 0 0 0 -2.7375 0.8528 -0.3007 C 0 0 0 0 0 0 -4.0482 1.3639 -0.2008 C 0 0 0 0 0 0 -4.4701 2.6852 -0.4817 C 0 0 0 0 0 0 -5.8174 2.6363 -0.2236 C 0 0 0 0 0 0 -6.1862 1.3515 0.1903 N 0 0 0 0 0 0 -5.0849 0.5109 0.2171 C 0 0 0 0 0 0 -4.8522 -0.8371 0.5369 C 0 0 0 0 0 0 -3.5445 -1.3597 0.4406 C 0 0 0 0 0 0 -3.3029 -2.6482 0.7418 N 0 0 0 0 0 0 -2.0553 -3.0887 0.6348 C 0 0 0 0 0 0 -0.9984 -2.3828 0.2561 N 0 0 0 0 0 0 3.5271 -2.8786 -1.4976 H 0 0 0 0 0 0 1.0792 -2.5639 -1.3489 H 0 0 0 0 0 0 1.7072 1.3790 0.3186 H 0 0 0 0 0 0 5.0720 -1.0702 -0.7431 H 0 0 0 0 0 0 -0.3798 0.6081 -0.4665 H 0 0 0 0 0 0 -1.9476 1.5100 -0.6280 H 0 0 0 0 0 0 -3.8371 3.4947 -0.8158 H 0 0 0 0 0 0 -6.5648 3.4140 -0.2982 H 0 0 0 0 0 0 -7.1343 1.0961 0.4308 H 0 0 0 0 0 0 -5.6639 -1.4742 0.8544 H 0 0 0 0 0 0 -1.8836 -4.1259 0.8803 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC00006271 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -55.424 > 0.000127875 > 1 $$$$ ZINC04617767 3D Structure written by MMmdl. 31 34 0 0 1 0 999 V2000 -3.1532 -1.9892 1.0919 C 0 0 0 0 0 0 -1.7603 -1.7962 1.0087 C 0 0 0 0 0 0 -1.2332 -0.5884 0.4984 C 0 0 0 0 0 0 -2.1218 0.4293 0.0882 C 0 0 0 0 0 0 -3.5149 0.2363 0.1710 C 0 0 0 0 0 0 -4.0319 -0.9726 0.6718 C 0 0 0 0 0 0 -4.7721 1.6991 -0.4268 Br 0 0 0 0 0 0 0.0963 -0.3702 0.4260 N 0 0 0 0 0 0 1.1775 -1.0904 0.0533 C 0 0 0 0 0 0 2.4556 -0.4963 -0.0143 C 0 0 0 0 0 0 2.6935 0.8603 0.3148 C 0 0 0 0 0 0 3.9923 1.3972 0.2253 C 0 0 0 0 0 0 5.0490 0.5417 -0.1999 C 0 0 0 0 0 0 4.8207 -0.8065 -0.5253 C 0 0 0 0 0 0 3.5176 -1.3388 -0.4345 C 0 0 0 0 0 0 3.2866 -2.6262 -0.7428 N 0 0 0 0 0 0 2.0417 -3.0767 -0.6411 C 0 0 0 0 0 0 0.9802 -2.3790 -0.2603 N 0 0 0 0 0 0 6.1698 1.3587 -0.1805 N 0 0 0 0 0 0 5.7486 2.5672 0.2257 C 0 0 0 0 0 0 4.4495 2.6758 0.4910 N 0 0 0 0 0 0 -3.5449 -2.9186 1.4783 H 0 0 0 0 0 0 -1.0992 -2.5855 1.3377 H 0 0 0 0 0 0 -1.7515 1.3655 -0.3020 H 0 0 0 0 0 0 -5.1008 -1.1160 0.7331 H 0 0 0 0 0 0 0.3359 0.6045 0.4864 H 0 0 0 0 0 0 1.8991 1.5110 0.6433 H 0 0 0 0 0 0 5.6353 -1.4392 -0.8447 H 0 0 0 0 0 0 1.8775 -4.1137 -0.8925 H 0 0 0 0 0 0 7.1238 1.1293 -0.4158 H 0 0 0 0 0 0 6.4232 3.4049 0.3320 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC04617767 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -74.5262 > 0.000188602 > 1 $$$$ ZINC03815028 3D Structure written by MMmdl. 31 34 0 0 1 0 999 V2000 -3.1375 -1.9991 1.1209 C 0 0 0 0 0 0 -1.7478 -1.7918 1.0220 C 0 0 0 0 0 0 -1.2390 -0.5875 0.4853 C 0 0 0 0 0 0 -2.1429 0.4120 0.0642 C 0 0 0 0 0 0 -3.5328 0.2050 0.1633 C 0 0 0 0 0 0 -4.0316 -1.0003 0.6905 C 0 0 0 0 0 0 -4.8106 1.6440 -0.4482 Br 0 0 0 0 0 0 0.0874 -0.3554 0.3981 N 0 0 0 0 0 0 1.1739 -1.0723 0.0347 C 0 0 0 0 0 0 2.4510 -0.4686 -0.0296 C 0 0 0 0 0 0 2.6865 0.8888 0.2949 C 0 0 0 0 0 0 3.9928 1.3963 0.1988 C 0 0 0 0 0 0 5.0871 0.5817 -0.2159 C 0 0 0 0 0 0 4.8250 -0.7692 -0.5309 C 0 0 0 0 0 0 3.5211 -1.3065 -0.4423 C 0 0 0 0 0 0 3.2924 -2.5988 -0.7453 N 0 0 0 0 0 0 2.0506 -3.0564 -0.6456 C 0 0 0 0 0 0 0.9839 -2.3628 -0.2721 N 0 0 0 0 0 0 6.2739 1.3018 -0.2339 N 0 0 0 0 0 0 5.8752 2.5060 0.1633 C 0 0 0 0 0 0 4.5662 2.6361 0.4325 N 0 0 0 0 0 0 -3.5152 -2.9260 1.5269 H 0 0 0 0 0 0 -1.0748 -2.5679 1.3587 H 0 0 0 0 0 0 -1.7872 1.3446 -0.3472 H 0 0 0 0 0 0 -5.0983 -1.1549 0.7639 H 0 0 0 0 0 0 0.3178 0.6216 0.4327 H 0 0 0 0 0 0 1.8893 1.5386 0.6196 H 0 0 0 0 0 0 5.6409 -1.4024 -0.8451 H 0 0 0 0 0 0 1.8932 -4.0955 -0.8925 H 0 0 0 0 0 0 6.5676 3.3299 0.2629 H 0 0 0 0 0 0 4.1288 3.4902 0.7436 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815028 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -55.1602 > 0.000162952 > 1 $$$$ ZINC03815058 3D Structure written by MMmdl. 31 34 0 0 1 0 999 V2000 -3.1500 1.9748 -1.1205 C 0 0 0 0 0 0 -1.7581 1.7801 -1.0254 C 0 0 0 0 0 0 -1.2370 0.5807 -0.4897 C 0 0 0 0 0 0 -2.1306 -0.4269 -0.0658 C 0 0 0 0 0 0 -3.5226 -0.2323 -0.1607 C 0 0 0 0 0 0 -4.0337 0.9682 -0.6870 C 0 0 0 0 0 0 -4.7862 -1.6816 0.4561 Br 0 0 0 0 0 0 0.0917 0.3610 -0.4059 N 0 0 0 0 0 0 1.1718 1.0868 -0.0420 C 0 0 0 0 0 0 2.4535 0.4930 0.0267 C 0 0 0 0 0 0 2.6973 -0.8690 -0.2945 C 0 0 0 0 0 0 4.0119 -1.3706 -0.1942 C 0 0 0 0 0 0 4.5141 -2.6594 -0.4503 C 0 0 0 0 0 0 5.8172 -2.6813 -0.2231 N 0 0 0 0 0 0 6.1346 -1.4018 0.1755 N 0 0 0 0 0 0 5.0512 -0.5245 0.2165 C 0 0 0 0 0 0 4.8254 0.8239 0.5347 C 0 0 0 0 0 0 3.5160 1.3457 0.4403 C 0 0 0 0 0 0 3.2782 2.6355 0.7389 N 0 0 0 0 0 0 2.0317 3.0810 0.6350 C 0 0 0 0 0 0 0.9721 2.3770 0.2614 N 0 0 0 0 0 0 -3.5372 2.8979 -1.5262 H 0 0 0 0 0 0 -1.0932 2.5619 -1.3647 H 0 0 0 0 0 0 -1.7653 -1.3563 0.3446 H 0 0 0 0 0 0 -5.1020 1.1130 -0.7573 H 0 0 0 0 0 0 0.3304 -0.6143 -0.4451 H 0 0 0 0 0 0 1.9076 -1.5286 -0.6183 H 0 0 0 0 0 0 3.9361 -3.5102 -0.7814 H 0 0 0 0 0 0 7.0909 -1.1672 0.4083 H 0 0 0 0 0 0 5.6403 1.4590 0.8477 H 0 0 0 0 0 0 1.8644 4.1194 0.8784 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815058 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -40.4743 > 9.64454e-05 > 1 $$$$ ZINC03815241 3D Structure written by MMmdl. 30 33 0 0 1 0 999 V2000 3.1418 -2.9229 0.8746 C 0 0 0 0 0 0 1.8118 -2.4717 0.7637 C 0 0 0 0 0 0 1.5348 -1.1795 0.2672 C 0 0 0 0 0 0 2.6082 -0.3506 -0.1320 C 0 0 0 0 0 0 3.9377 -0.8010 -0.0210 C 0 0 0 0 0 0 4.2053 -2.0871 0.4832 C 0 0 0 0 0 0 5.4632 0.3930 -0.5914 Br 0 0 0 0 0 0 0.2493 -0.7856 0.1571 N 0 0 0 0 0 0 -0.4351 0.3557 0.3916 C 0 0 0 0 0 0 -1.8415 0.3989 0.2549 C 0 0 0 0 0 0 -2.6205 -0.7100 -0.1473 C 0 0 0 0 0 0 -4.0160 -0.5782 -0.2563 C 0 0 0 0 0 0 -4.6726 0.6562 0.0298 C 0 0 0 0 0 0 -3.8657 1.7468 0.4268 C 0 0 0 0 0 0 -2.4630 1.6396 0.5430 C 0 0 0 0 0 0 -1.7226 2.6982 0.9223 N 0 0 0 0 0 0 -0.4070 2.5425 1.0141 C 0 0 0 0 0 0 0.2716 1.4295 0.7698 N 0 0 0 0 0 0 -6.0591 0.6462 -0.1184 N 0 0 0 0 0 0 -6.4539 -0.5688 -0.5111 C 0 0 0 0 0 0 -5.2033 -1.7920 -0.7327 S 0 0 0 0 0 0 3.3471 -3.9102 1.2616 H 0 0 0 0 0 0 1.0109 -3.1275 1.0736 H 0 0 0 0 0 0 2.4238 0.6387 -0.5243 H 0 0 0 0 0 0 5.2271 -2.4278 0.5667 H 0 0 0 0 0 0 -0.3871 -1.5553 0.0472 H 0 0 0 0 0 0 -2.1700 -1.6617 -0.3812 H 0 0 0 0 0 0 -4.3395 2.6917 0.6471 H 0 0 0 0 0 0 0.1658 3.4053 1.3190 H 0 0 0 0 0 0 -7.5055 -0.7546 -0.6759 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815241 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -50.5768 > 0.000127757 > 1 $$$$ ZINC03815054 3D Structure written by MMmdl. 31 34 0 0 1 0 999 V2000 -3.1441 2.0059 -1.1362 C 0 0 0 0 0 0 -1.7562 1.7888 -1.0326 C 0 0 0 0 0 0 -1.2578 0.5887 -0.4771 C 0 0 0 0 0 0 -2.1703 -0.3969 -0.0418 C 0 0 0 0 0 0 -3.5584 -0.1800 -0.1454 C 0 0 0 0 0 0 -4.0468 1.0211 -0.6916 C 0 0 0 0 0 0 -4.8486 -1.5987 0.4870 Br 0 0 0 0 0 0 0.0667 0.3474 -0.3852 N 0 0 0 0 0 0 1.1572 1.0637 -0.0321 C 0 0 0 0 0 0 2.4334 0.4611 0.0221 C 0 0 0 0 0 0 2.6644 -0.8989 -0.3047 C 0 0 0 0 0 0 3.9748 -1.3916 -0.2153 C 0 0 0 0 0 0 5.0432 -0.5781 0.1843 C 0 0 0 0 0 0 4.8151 0.7748 0.5066 C 0 0 0 0 0 0 3.5076 1.3037 0.4259 C 0 0 0 0 0 0 3.2829 2.5931 0.7287 N 0 0 0 0 0 0 2.0399 3.0499 0.6380 C 0 0 0 0 0 0 0.9706 2.3550 0.2739 N 0 0 0 0 0 0 6.2369 -1.3166 0.1881 C 0 0 0 0 0 0 5.9887 -2.5608 -0.1890 N 0 0 0 0 0 0 4.6338 -2.6007 -0.4302 N 0 0 0 0 0 0 -3.5139 2.9295 -1.5567 H 0 0 0 0 0 0 -1.0767 2.5543 -1.3802 H 0 0 0 0 0 0 -1.8231 -1.3261 0.3843 H 0 0 0 0 0 0 -5.1121 1.1832 -0.7684 H 0 0 0 0 0 0 0.2866 -0.6322 -0.4085 H 0 0 0 0 0 0 1.8696 -1.5546 -0.6230 H 0 0 0 0 0 0 5.6355 1.4067 0.8131 H 0 0 0 0 0 0 1.8839 4.0894 0.8843 H 0 0 0 0 0 0 7.2139 -0.9393 0.4546 H 0 0 0 0 0 0 4.2037 -3.4629 -0.7376 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 21 31 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815054 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -58.5724 > 6.47535e-05 > 1 $$$$ ZINC03815030 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 3.9352 -3.5406 -0.5914 C 0 0 0 0 0 0 4.5423 -2.2839 -0.2070 N 0 0 0 0 0 0 5.8401 -2.0563 0.0745 C 0 0 0 0 0 0 6.1778 -0.8145 0.4069 N 0 0 0 0 0 0 4.9593 -0.1598 0.3326 C 0 0 0 0 0 0 3.9158 -1.0533 -0.0481 C 0 0 0 0 0 0 2.5875 -0.6154 -0.1887 C 0 0 0 0 0 0 2.2783 0.7443 0.0541 C 0 0 0 0 0 0 3.2983 1.6575 0.4310 C 0 0 0 0 0 0 4.6255 1.1922 0.5663 C 0 0 0 0 0 0 3.0004 2.9514 0.6566 N 0 0 0 0 0 0 1.7386 3.3385 0.5156 C 0 0 0 0 0 0 0.7141 2.5711 0.1693 N 0 0 0 0 0 0 0.9736 1.2768 -0.0610 C 0 0 0 0 0 0 -0.0691 0.4851 -0.3964 N 0 0 0 0 0 0 -1.4050 0.6407 -0.5048 C 0 0 0 0 0 0 -1.9721 1.7858 -1.1083 C 0 0 0 0 0 0 -3.3699 1.9126 -1.2275 C 0 0 0 0 0 0 -4.2135 0.8912 -0.7506 C 0 0 0 0 0 0 -3.6563 -0.2560 -0.1567 C 0 0 0 0 0 0 -2.2583 -0.3824 -0.0373 C 0 0 0 0 0 0 -4.8613 -1.7273 0.5219 Br 0 0 0 0 0 0 3.4528 -3.4323 -1.5630 H 0 0 0 0 0 0 4.6923 -4.3228 -0.6567 H 0 0 0 0 0 0 3.1900 -3.8290 0.1501 H 0 0 0 0 0 0 6.5790 -2.8439 0.0335 H 0 0 0 0 0 0 1.8307 -1.3242 -0.4851 H 0 0 0 0 0 0 5.4039 1.8828 0.8537 H 0 0 0 0 0 0 1.5254 4.3805 0.7007 H 0 0 0 0 0 0 0.2142 -0.4784 -0.3746 H 0 0 0 0 0 0 -1.3383 2.5781 -1.4814 H 0 0 0 0 0 0 -3.7925 2.7951 -1.6849 H 0 0 0 0 0 0 -5.2862 0.9841 -0.8393 H 0 0 0 0 0 0 -1.8574 -1.2716 0.4254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 34 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815030 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -51.3152 > 0.000113632 > 1 $$$$ ZINC02391775 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -7.2696 0.7583 0.3954 C 0 0 0 0 0 0 -5.9213 1.1635 0.0585 N 0 0 0 0 0 0 -5.5110 2.3752 -0.3644 C 0 0 0 0 0 0 -4.2130 2.5201 -0.6167 N 0 0 0 0 0 0 -3.7279 1.2610 -0.3246 C 0 0 0 0 0 0 -4.7692 0.3873 0.1006 C 0 0 0 0 0 0 -4.5084 -0.9490 0.4508 C 0 0 0 0 0 0 -3.1920 -1.4489 0.3857 C 0 0 0 0 0 0 -2.1461 -0.5869 -0.0346 C 0 0 0 0 0 0 -2.4143 0.7571 -0.3889 C 0 0 0 0 0 0 -0.8526 -1.1494 -0.0759 C 0 0 0 0 0 0 -0.6272 -2.4273 0.2616 N 0 0 0 0 0 0 -1.6759 -3.1455 0.6401 C 0 0 0 0 0 0 -2.9328 -2.7248 0.7182 N 0 0 0 0 0 0 0.2150 -0.4082 -0.4463 N 0 0 0 0 0 0 1.5505 -0.5936 -0.4949 C 0 0 0 0 0 0 2.1156 -1.7951 -0.9786 C 0 0 0 0 0 0 3.5140 -1.9542 -1.0376 C 0 0 0 0 0 0 4.3603 -0.9097 -0.6196 C 0 0 0 0 0 0 3.8055 0.2931 -0.1452 C 0 0 0 0 0 0 2.4069 0.4521 -0.0867 C 0 0 0 0 0 0 5.0161 1.7959 0.4494 Br 0 0 0 0 0 0 -7.3036 0.4279 1.4338 H 0 0 0 0 0 0 -7.9605 1.5917 0.2645 H 0 0 0 0 0 0 -7.5769 -0.0636 -0.2517 H 0 0 0 0 0 0 -6.2011 3.1966 -0.4947 H 0 0 0 0 0 0 -5.3126 -1.5949 0.7698 H 0 0 0 0 0 0 -1.6324 1.4228 -0.7181 H 0 0 0 0 0 0 -1.4892 -4.1738 0.9107 H 0 0 0 0 0 0 -0.0488 0.5590 -0.5237 H 0 0 0 0 0 0 1.4796 -2.6057 -1.3056 H 0 0 0 0 0 0 3.9348 -2.8791 -1.4037 H 0 0 0 0 0 0 5.4334 -1.0269 -0.6623 H 0 0 0 0 0 0 2.0073 1.3844 0.2835 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 34 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC02391775 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -75.8126 > 9.32713e-05 > 1 $$$$ ZINC03815052 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -6.8241 -2.9847 0.2288 C 0 0 0 0 0 0 -5.8035 -1.9073 0.0951 C 0 0 0 0 0 0 -4.5076 -2.1319 0.3792 N 0 0 0 0 0 0 -3.8311 -0.9440 0.1553 C 0 0 0 0 0 0 -2.4892 -0.5445 0.2695 C 0 0 0 0 0 0 -2.1402 0.7893 -0.0504 C 0 0 0 0 0 0 -3.1337 1.7110 -0.4760 C 0 0 0 0 0 0 -4.4753 1.2804 -0.5822 C 0 0 0 0 0 0 -4.8485 -0.0452 -0.2720 C 0 0 0 0 0 0 -6.0865 -0.6702 -0.3051 N 0 0 0 0 0 0 -2.7971 2.9807 -0.7746 N 0 0 0 0 0 0 -1.5237 3.3360 -0.6583 C 0 0 0 0 0 0 -0.5214 2.5585 -0.2717 N 0 0 0 0 0 0 -0.8196 1.2876 0.0313 C 0 0 0 0 0 0 0.2003 0.4846 0.4078 N 0 0 0 0 0 0 1.5406 0.6059 0.5047 C 0 0 0 0 0 0 2.1435 1.7645 1.0443 C 0 0 0 0 0 0 3.5449 1.8559 1.1536 C 0 0 0 0 0 0 4.3562 0.7858 0.7307 C 0 0 0 0 0 0 3.7631 -0.3747 0.2006 C 0 0 0 0 0 0 2.3615 -0.4658 0.0911 C 0 0 0 0 0 0 4.9217 -1.9156 -0.4001 Br 0 0 0 0 0 0 -6.8666 -3.3385 1.2589 H 0 0 0 0 0 0 -7.8089 -2.6058 -0.0470 H 0 0 0 0 0 0 -6.5795 -3.8199 -0.4273 H 0 0 0 0 0 0 -4.1358 -3.0146 0.6954 H 0 0 0 0 0 0 -1.7523 -1.2573 0.6038 H 0 0 0 0 0 0 -5.2339 1.9765 -0.9063 H 0 0 0 0 0 0 -1.2794 4.3590 -0.9019 H 0 0 0 0 0 0 -0.1124 -0.4694 0.4385 H 0 0 0 0 0 0 1.5346 2.5941 1.3754 H 0 0 0 0 0 0 3.9951 2.7489 1.5618 H 0 0 0 0 0 0 5.4315 0.8514 0.8119 H 0 0 0 0 0 0 1.9327 -1.3662 -0.3222 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 34 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815052 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -59.4755 > 9.50759e-05 > 1 $$$$ ZINC03815057 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 7.2666 -0.8358 0.3896 C 0 0 0 0 0 0 5.8891 -1.1594 0.0876 N 0 0 0 0 0 0 4.7722 -0.3212 0.1359 C 0 0 0 0 0 0 4.5064 1.0211 0.4492 C 0 0 0 0 0 0 3.1808 1.5001 0.3692 C 0 0 0 0 0 0 2.1402 0.6120 -0.0250 C 0 0 0 0 0 0 2.4226 -0.7433 -0.3413 C 0 0 0 0 0 0 3.7540 -1.2015 -0.2553 C 0 0 0 0 0 0 4.2943 -2.4731 -0.5088 C 0 0 0 0 0 0 5.5990 -2.4497 -0.2979 N 0 0 0 0 0 0 0.8396 1.1651 -0.0801 C 0 0 0 0 0 0 0.6036 2.4502 0.2182 N 0 0 0 0 0 0 1.6454 3.1895 0.5735 C 0 0 0 0 0 0 2.9064 2.7835 0.6633 N 0 0 0 0 0 0 -0.2221 0.4035 -0.4251 N 0 0 0 0 0 0 -1.5580 0.5817 -0.4902 C 0 0 0 0 0 0 -2.1237 1.7600 -1.0274 C 0 0 0 0 0 0 -3.5222 1.9112 -1.1029 C 0 0 0 0 0 0 -4.3680 0.8817 -0.6480 C 0 0 0 0 0 0 -3.8124 -0.2982 -0.1200 C 0 0 0 0 0 0 -2.4137 -0.4492 -0.0447 C 0 0 0 0 0 0 -5.0213 -1.7803 0.5274 Br 0 0 0 0 0 0 7.5619 -1.3260 1.3173 H 0 0 0 0 0 0 7.9125 -1.1810 -0.4182 H 0 0 0 0 0 0 7.3862 0.2417 0.5014 H 0 0 0 0 0 0 5.3064 1.6813 0.7475 H 0 0 0 0 0 0 1.6497 -1.4297 -0.6505 H 0 0 0 0 0 0 3.7413 -3.3452 -0.8262 H 0 0 0 0 0 0 1.4489 4.2236 0.8130 H 0 0 0 0 0 0 0.0467 -0.5640 -0.4587 H 0 0 0 0 0 0 -1.4882 2.5589 -1.3829 H 0 0 0 0 0 0 -3.9437 2.8185 -1.5099 H 0 0 0 0 0 0 -5.4411 0.9931 -0.7032 H 0 0 0 0 0 0 -2.0141 -1.3636 0.3674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 34 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815057 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -49.9532 > 0.000137662 > 1 $$$$ ZINC03815073 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -7.2767 0.7369 0.4154 C 0 0 0 0 0 0 -5.9349 1.1625 0.0751 N 0 0 0 0 0 0 -5.5745 2.4490 -0.3537 C 0 0 0 0 0 0 -4.2273 2.5341 -0.5977 C 0 0 0 0 0 0 -3.7777 1.2315 -0.2953 C 0 0 0 0 0 0 -4.8002 0.3615 0.1206 C 0 0 0 0 0 0 -4.5353 -0.9762 0.4605 C 0 0 0 0 0 0 -3.2149 -1.4680 0.3872 C 0 0 0 0 0 0 -2.1742 -0.5947 -0.0295 C 0 0 0 0 0 0 -2.4534 0.7526 -0.3729 C 0 0 0 0 0 0 -0.8772 -1.1520 -0.0779 C 0 0 0 0 0 0 -0.6427 -2.4314 0.2477 N 0 0 0 0 0 0 -1.6870 -3.1577 0.6226 C 0 0 0 0 0 0 -2.9461 -2.7464 0.7084 N 0 0 0 0 0 0 0.1852 -0.4008 -0.4432 N 0 0 0 0 0 0 1.5219 -0.5756 -0.4944 C 0 0 0 0 0 0 2.0954 -1.7684 -0.9898 C 0 0 0 0 0 0 3.4948 -1.9165 -1.0515 C 0 0 0 0 0 0 4.3338 -0.8695 -0.6247 C 0 0 0 0 0 0 3.7705 0.3246 -0.1386 C 0 0 0 0 0 0 2.3708 0.4724 -0.0770 C 0 0 0 0 0 0 4.9702 1.8313 0.4682 Br 0 0 0 0 0 0 -7.3005 0.3942 1.4501 H 0 0 0 0 0 0 -7.9798 1.5617 0.2984 H 0 0 0 0 0 0 -7.5777 -0.0818 -0.2387 H 0 0 0 0 0 0 -6.3332 3.2127 -0.4503 H 0 0 0 0 0 0 -3.6129 3.3563 -0.9347 H 0 0 0 0 0 0 -5.3359 -1.6277 0.7763 H 0 0 0 0 0 0 -1.6762 1.4253 -0.6993 H 0 0 0 0 0 0 -1.4935 -4.1872 0.8839 H 0 0 0 0 0 0 -0.0900 0.5638 -0.5056 H 0 0 0 0 0 0 1.4647 -2.5805 -1.3234 H 0 0 0 0 0 0 3.9221 -2.8349 -1.4264 H 0 0 0 0 0 0 5.4076 -0.9785 -0.6695 H 0 0 0 0 0 0 1.9644 1.3978 0.3027 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 35 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815073 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -60.2017 > 0.000114217 > 1 $$$$ ZINC03815249 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 4.3277 -1.9203 -1.1136 C 0 0 0 0 0 0 2.9343 -1.7409 -1.0143 C 0 0 0 0 0 0 2.4019 -0.5783 -0.4129 C 0 0 0 0 0 0 3.2858 0.4097 0.0729 C 0 0 0 0 0 0 4.6797 0.2307 -0.0263 C 0 0 0 0 0 0 5.2019 -0.9341 -0.6184 C 0 0 0 0 0 0 5.9326 1.6496 0.6779 Br 0 0 0 0 0 0 1.0717 -0.3745 -0.3242 N 0 0 0 0 0 0 -0.0099 -1.1270 -0.0195 C 0 0 0 0 0 0 -1.2921 -0.5400 0.0723 C 0 0 0 0 0 0 -1.5284 0.8397 -0.1594 C 0 0 0 0 0 0 -2.8417 1.3377 -0.0414 C 0 0 0 0 0 0 -3.3216 2.6454 -0.1993 C 0 0 0 0 0 0 -4.6188 2.6766 0.0273 N 0 0 0 0 0 0 -4.9846 1.3630 0.2857 N 0 0 0 0 0 0 -3.8973 0.4731 0.2865 C 0 0 0 0 0 0 -3.6718 -0.8968 0.5184 C 0 0 0 0 0 0 -2.3617 -1.4158 0.4153 C 0 0 0 0 0 0 -2.1120 -2.7206 0.6438 N 0 0 0 0 0 0 -0.8677 -3.1563 0.5224 C 0 0 0 0 0 0 0.1982 -2.4318 0.2067 N 0 0 0 0 0 0 -6.3882 1.1054 0.5971 C 0 0 0 0 0 0 -6.9030 -0.2881 0.2238 C 0 0 0 0 0 0 -6.6824 -0.7040 -0.9348 O 0 0 0 0 0 0 -7.4973 -0.9282 1.1184 O 0 5 0 0 0 0 4.7217 -2.8163 -1.5699 H 0 0 0 0 0 0 2.2746 -2.5053 -1.4009 H 0 0 0 0 0 0 2.9090 1.3104 0.5340 H 0 0 0 0 0 0 6.2712 -1.0673 -0.6916 H 0 0 0 0 0 0 0.8130 0.5964 -0.3137 H 0 0 0 0 0 0 -0.7351 1.5197 -0.4239 H 0 0 0 0 0 0 -2.7264 3.5114 -0.4467 H 0 0 0 0 0 0 -4.5006 -1.5463 0.7635 H 0 0 0 0 0 0 -0.7005 -4.2067 0.7080 H 0 0 0 0 0 0 -6.5346 1.2658 1.6644 H 0 0 0 0 0 0 -7.0063 1.8337 0.0736 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 1 25 -1 M END > egfr_clustered_3D_MM.sdf > ZINC03815249 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -39.9999 > 0.000103636 > 1 $$$$ ZINC03815152 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 4.4976 -1.8724 -1.0425 C 0 0 0 0 0 0 3.0935 -1.7632 -1.0634 C 0 0 0 0 0 0 2.4547 -0.6235 -0.5253 C 0 0 0 0 0 0 3.2435 0.4129 0.0198 C 0 0 0 0 0 0 4.6481 0.3043 0.0406 C 0 0 0 0 0 0 5.2761 -0.8381 -0.4892 C 0 0 0 0 0 0 5.7654 1.7915 0.8271 Br 0 0 0 0 0 0 1.1133 -0.4875 -0.5519 N 0 0 0 0 0 0 0.0492 -1.2891 -0.3222 C 0 0 0 0 0 0 -1.2622 -0.7683 -0.3433 C 0 0 0 0 0 0 -1.5491 0.5909 -0.6254 C 0 0 0 0 0 0 -2.8867 1.0354 -0.6257 C 0 0 0 0 0 0 -3.3399 2.3444 -0.8903 C 0 0 0 0 0 0 -4.6986 2.2167 -0.7598 C 0 0 0 0 0 0 -5.0668 0.9033 -0.4237 N 0 0 0 0 0 0 -3.9172 0.1216 -0.3402 C 0 0 0 0 0 0 -3.6430 -1.2296 -0.0621 C 0 0 0 0 0 0 -2.3086 -1.6893 -0.0653 C 0 0 0 0 0 0 -2.0239 -2.9818 0.1881 N 0 0 0 0 0 0 -0.7517 -3.3533 0.1786 C 0 0 0 0 0 0 0.2995 -2.5818 -0.0655 N 0 0 0 0 0 0 -6.4389 0.4332 -0.2439 C 0 0 0 0 0 0 -7.2642 1.2241 0.7768 C 0 0 0 0 0 0 -7.6748 2.3550 0.4297 O 0 0 0 0 0 0 -7.5103 0.6672 1.8693 O 0 5 0 0 0 0 4.9736 -2.7513 -1.4512 H 0 0 0 0 0 0 2.5079 -2.5638 -1.4933 H 0 0 0 0 0 0 2.7842 1.2977 0.4349 H 0 0 0 0 0 0 6.3530 -0.9168 -0.4700 H 0 0 0 0 0 0 0.8060 0.4702 -0.5544 H 0 0 0 0 0 0 -0.7702 1.3017 -0.8485 H 0 0 0 0 0 0 -2.7258 3.1999 -1.1263 H 0 0 0 0 0 0 -5.4814 2.9590 -0.8577 H 0 0 0 0 0 0 -4.4511 -1.9106 0.1577 H 0 0 0 0 0 0 -0.5495 -4.3938 0.3842 H 0 0 0 0 0 0 -6.9467 0.4819 -1.2060 H 0 0 0 0 0 0 -6.4280 -0.6136 0.0561 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 1 25 -1 M END > egfr_clustered_3D_MM.sdf > ZINC03815152 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -48.4148 > 9.42541e-05 > 1 $$$$ ZINC03815116 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 3.1541 -2.5501 -1.9414 C 0 0 0 0 0 0 3.7629 -4.7099 -0.9299 C 0 0 0 0 0 0 3.7218 -2.6839 0.4734 C 0 0 0 0 0 0 4.2676 -1.2827 0.5764 C 0 0 0 0 0 0 5.5688 -0.8844 0.7850 C 0 0 0 0 0 0 5.6784 0.5078 0.7876 N 0 0 0 0 0 0 4.4431 1.0901 0.5859 C 0 0 0 0 0 0 3.5973 -0.0289 0.4792 C 0 0 0 0 0 0 2.2130 0.1879 0.2845 C 0 0 0 0 0 0 1.7122 1.5119 0.1849 C 0 0 0 0 0 0 2.5859 2.6289 0.2701 C 0 0 0 0 0 0 3.9616 2.4053 0.4833 C 0 0 0 0 0 0 2.1121 3.8789 0.1456 N 0 0 0 0 0 0 0.8098 4.0406 -0.0590 C 0 0 0 0 0 0 -0.0916 3.0713 -0.1516 N 0 0 0 0 0 0 0.3450 1.8140 -0.0146 C 0 0 0 0 0 0 -0.5786 0.8288 -0.0721 N 0 0 0 0 0 0 -1.9010 0.7697 -0.3376 C 0 0 0 0 0 0 -2.4878 1.5481 -1.3610 C 0 0 0 0 0 0 -3.8664 1.4473 -1.6331 C 0 0 0 0 0 0 -4.6693 0.5602 -0.8909 C 0 0 0 0 0 0 -4.0905 -0.2238 0.1236 C 0 0 0 0 0 0 -2.7129 -0.1204 0.3984 C 0 0 0 0 0 0 -5.2282 -1.5119 1.1827 Br 0 0 0 0 0 0 3.9400 -3.2388 -0.8861 N 0 3 0 0 0 0 3.3658 -2.9737 -2.9244 H 0 0 0 0 0 0 3.3993 -1.4883 -1.9957 H 0 0 0 0 0 0 2.0817 -2.6399 -1.7609 H 0 0 0 0 0 0 4.0071 -5.1042 -1.9179 H 0 0 0 0 0 0 4.4181 -5.2064 -0.2120 H 0 0 0 0 0 0 2.7339 -4.9920 -0.6994 H 0 0 0 0 0 0 2.6631 -2.7007 0.7366 H 0 0 0 0 0 0 4.2385 -3.2933 1.2173 H 0 0 0 0 0 0 6.4655 -1.4698 0.9442 H 0 0 0 0 0 0 6.5476 1.0084 0.9382 H 0 0 0 0 0 0 1.5426 -0.6519 0.2032 H 0 0 0 0 0 0 4.6347 3.2470 0.5607 H 0 0 0 0 0 0 0.4522 5.0536 -0.1639 H 0 0 0 0 0 0 -0.2448 0.0187 0.4152 H 0 0 0 0 0 0 -1.8883 2.2365 -1.9400 H 0 0 0 0 0 0 -4.3079 2.0541 -2.4105 H 0 0 0 0 0 0 -5.7273 0.4803 -1.0962 H 0 0 0 0 0 0 -2.3003 -0.7300 1.1877 H 0 0 0 0 0 0 4.9129 -3.0553 -1.0942 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 25 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 25 44 1 0 0 0 M CHG 1 25 1 M END > egfr_clustered_3D_MM.sdf > ZINC03815116 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -33.4734 > 7.69587e-05 > 1 $$$$ ZINC04617775 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 4.9748 -1.5313 -1.3307 C 0 0 0 0 0 0 3.5681 -1.4594 -1.3408 C 0 0 0 0 0 0 2.8956 -0.4682 -0.5910 C 0 0 0 0 0 0 3.6536 0.4597 0.1558 C 0 0 0 0 0 0 5.0605 0.3881 0.1660 C 0 0 0 0 0 0 5.7224 -0.6074 -0.5760 C 0 0 0 0 0 0 6.1289 1.7196 1.2444 Br 0 0 0 0 0 0 1.5503 -0.3650 -0.5991 N 0 0 0 0 0 0 0.5120 -1.2277 -0.5380 C 0 0 0 0 0 0 -0.8173 -0.7556 -0.4586 C 0 0 0 0 0 0 -1.1539 0.6215 -0.4600 C 0 0 0 0 0 0 -2.5073 1.0090 -0.3756 C 0 0 0 0 0 0 -3.0074 2.3275 -0.3686 C 0 0 0 0 0 0 -4.3611 2.1305 -0.2756 C 0 0 0 0 0 0 -4.6805 0.7634 -0.2199 N 0 0 0 0 0 0 -3.5044 0.0205 -0.2908 C 0 0 0 0 0 0 -3.1797 -1.3484 -0.2933 C 0 0 0 0 0 0 -1.8295 -1.7488 -0.3782 C 0 0 0 0 0 0 -1.5079 -3.0544 -0.3824 N 0 0 0 0 0 0 -0.2229 -3.3785 -0.4631 C 0 0 0 0 0 0 0.7991 -2.5373 -0.5417 N 0 0 0 0 0 0 -6.0295 0.2285 -0.1365 C 0 0 1 0 0 0 -6.7720 0.7071 1.1248 C 0 0 0 0 0 0 -8.1572 0.0655 1.2886 C 0 0 0 0 0 0 -8.7359 0.4872 2.5094 O 0 0 0 0 0 0 -6.6891 0.6608 -1.3049 O 0 0 0 0 0 0 5.4780 -2.2969 -1.9027 H 0 0 0 0 0 0 3.0087 -2.1748 -1.9272 H 0 0 0 0 0 0 3.1708 1.2316 0.7362 H 0 0 0 0 0 0 6.8014 -0.6587 -0.5645 H 0 0 0 0 0 0 1.2271 0.5702 -0.4232 H 0 0 0 0 0 0 -0.3972 1.3870 -0.5304 H 0 0 0 0 0 0 -2.4188 3.2320 -0.4260 H 0 0 0 0 0 0 -5.1580 2.8608 -0.2378 H 0 0 0 0 0 0 -3.9526 -2.0992 -0.2303 H 0 0 0 0 0 0 0.0134 -4.4319 -0.4662 H 0 0 0 0 0 0 -5.9770 -0.8610 -0.1462 H 0 0 0 0 0 0 -6.1663 0.4654 1.9993 H 0 0 0 0 0 0 -6.8738 1.7926 1.1164 H 0 0 0 0 0 0 -8.8064 0.3502 0.4588 H 0 0 0 0 0 0 -8.0798 -1.0226 1.2822 H 0 0 0 0 0 0 -9.6126 0.1362 2.5741 H 0 0 0 0 0 0 -6.0247 1.0272 -1.8712 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC04617775 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 22_R_26_15_23_37 > -53.532 > 9.70134e-05 > 1 $$$$ ZINC03815233 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -8.8954 0.7762 0.8524 C 0 0 0 0 0 0 -9.2961 0.0486 -1.4565 C 0 0 0 0 0 0 -6.9940 0.5071 -0.7206 C 0 0 0 0 0 0 -5.8864 0.1495 0.2978 C 0 0 0 0 0 0 -4.5570 0.4945 -0.1779 N 0 0 0 0 0 0 -3.3510 -0.1518 0.1088 C 0 0 0 0 0 0 -2.9386 -1.2781 0.8374 C 0 0 0 0 0 0 -1.5681 -1.6117 0.8776 C 0 0 0 0 0 0 -0.6297 -0.7970 0.1847 C 0 0 0 0 0 0 -1.0591 0.3415 -0.5478 C 0 0 0 0 0 0 -2.4345 0.6566 -0.5774 C 0 0 0 0 0 0 -3.1087 1.7138 -1.2095 C 0 0 0 0 0 0 -4.4067 1.6195 -0.9601 N 0 0 0 0 0 0 0.7248 -1.1976 0.2766 C 0 0 0 0 0 0 1.0919 -2.2828 0.9711 N 0 0 0 0 0 0 0.1365 -2.9713 1.5793 C 0 0 0 0 0 0 -1.1634 -2.6918 1.5656 N 0 0 0 0 0 0 1.7011 -0.4859 -0.3276 N 0 0 0 0 0 0 3.0494 -0.5395 -0.3657 C 0 0 0 0 0 0 3.7411 -1.7641 -0.5044 C 0 0 0 0 0 0 5.1485 -1.7870 -0.5625 C 0 0 0 0 0 0 5.8771 -0.5845 -0.4897 C 0 0 0 0 0 0 5.1954 0.6393 -0.3605 C 0 0 0 0 0 0 3.7881 0.6621 -0.3024 C 0 0 0 0 0 0 6.2323 2.3689 -0.2626 Br 0 0 0 0 0 0 -8.3475 0.0414 -0.3157 N 0 3 0 0 0 0 -8.9885 1.8433 0.6414 H 0 0 0 0 0 0 -9.8852 0.4017 1.1194 H 0 0 0 0 0 0 -8.2653 0.6612 1.7348 H 0 0 0 0 0 0 -8.9283 -0.5673 -2.2791 H 0 0 0 0 0 0 -10.2678 -0.3522 -1.1623 H 0 0 0 0 0 0 -9.4504 1.0602 -1.8370 H 0 0 0 0 0 0 -7.0219 1.5848 -0.8965 H 0 0 0 0 0 0 -6.7289 0.0510 -1.6768 H 0 0 0 0 0 0 -5.8978 -0.9198 0.5132 H 0 0 0 0 0 0 -6.0321 0.6701 1.2444 H 0 0 0 0 0 0 -3.6546 -1.8905 1.3637 H 0 0 0 0 0 0 -0.3613 0.9671 -1.0836 H 0 0 0 0 0 0 -2.6504 2.4920 -1.8036 H 0 0 0 0 0 0 0.4420 -3.8439 2.1366 H 0 0 0 0 0 0 1.3417 0.3888 -0.6657 H 0 0 0 0 0 0 3.1984 -2.6970 -0.5637 H 0 0 0 0 0 0 5.6682 -2.7288 -0.6624 H 0 0 0 0 0 0 6.9567 -0.5972 -0.5333 H 0 0 0 0 0 0 3.2927 1.6158 -0.2002 H 0 0 0 0 0 0 -8.2536 -0.9275 -0.0401 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 26 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 26 46 1 0 0 0 M CHG 1 26 1 M END > egfr_clustered_3D_MM.sdf > ZINC03815233 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -21.4709 > 8.35404e-05 > 1 $$$$ ZINC04617795 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 4.9424 1.7832 0.8753 C 0 0 0 0 0 0 3.5364 1.7123 0.9234 C 0 0 0 0 0 0 2.8606 0.5592 0.4642 C 0 0 0 0 0 0 3.6150 -0.5277 -0.0287 C 0 0 0 0 0 0 5.0212 -0.4571 -0.0768 C 0 0 0 0 0 0 5.6862 0.6980 0.3740 C 0 0 0 0 0 0 6.0837 -2.0189 -0.7902 Br 0 0 0 0 0 0 1.5161 0.4577 0.5178 N 0 0 0 0 0 0 0.4732 1.2749 0.2525 C 0 0 0 0 0 0 -0.8574 0.8015 0.3334 C 0 0 0 0 0 0 -1.1889 -0.5268 0.7107 C 0 0 0 0 0 0 -2.5473 -0.9040 0.7616 C 0 0 0 0 0 0 -3.1331 -2.1359 1.0973 C 0 0 0 0 0 0 -4.4488 -2.0411 1.0108 N 0 0 0 0 0 0 -4.7004 -0.7370 0.6158 N 0 0 0 0 0 0 -3.5440 0.0292 0.4432 C 0 0 0 0 0 0 -3.2290 1.3455 0.0697 C 0 0 0 0 0 0 -1.8757 1.7434 0.0139 C 0 0 0 0 0 0 -1.5558 3.0008 -0.3380 N 0 0 0 0 0 0 -0.2701 3.3312 -0.3770 C 0 0 0 0 0 0 0.7548 2.5369 -0.0999 N 0 0 0 0 0 0 -6.0830 -0.3242 0.4210 C 0 0 1 0 0 0 -6.5576 -0.6300 -1.0099 C 0 0 0 0 0 0 -7.9959 -0.1679 -1.2805 C 0 0 0 0 0 0 -8.3076 -0.3640 -2.6467 O 0 0 0 0 0 0 -6.8396 -1.0570 1.3577 O 0 0 0 0 0 0 5.4482 2.6718 1.2233 H 0 0 0 0 0 0 2.9805 2.5535 1.3132 H 0 0 0 0 0 0 3.1304 -1.4248 -0.3838 H 0 0 0 0 0 0 6.7646 0.7477 0.3345 H 0 0 0 0 0 0 1.1997 -0.4926 0.5976 H 0 0 0 0 0 0 -0.4315 -1.2522 0.9644 H 0 0 0 0 0 0 -2.6016 -3.0321 1.3838 H 0 0 0 0 0 0 -4.0111 2.0493 -0.1725 H 0 0 0 0 0 0 -0.0366 4.3462 -0.6607 H 0 0 0 0 0 0 -6.1690 0.7415 0.6386 H 0 0 0 0 0 0 -5.8891 -0.1334 -1.7145 H 0 0 0 0 0 0 -6.4701 -1.6987 -1.2113 H 0 0 0 0 0 0 -8.6962 -0.7291 -0.6594 H 0 0 0 0 0 0 -8.1148 0.8873 -1.0313 H 0 0 0 0 0 0 -9.2230 -0.1671 -2.7844 H 0 0 0 0 0 0 -6.2501 -1.7673 1.6021 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC04617795 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 22_R_26_15_23_36 > -44.797 > 8.21534e-05 > 1 $$$$ ZINC03815239 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -7.8579 -0.5691 2.4343 C 0 0 0 0 0 0 -8.8617 0.7316 0.6100 C 0 0 0 0 0 0 -6.3913 0.5237 0.7848 C 0 0 0 0 0 0 -6.0300 0.6354 -0.7107 C 0 0 0 0 0 0 -4.6638 1.0857 -0.8731 N 0 0 0 0 0 0 -4.2700 2.3870 -1.2236 C 0 0 0 0 0 0 -2.9038 2.4930 -1.2858 C 0 0 0 0 0 0 -2.4766 1.1892 -0.9595 C 0 0 0 0 0 0 -3.5312 0.2966 -0.7042 C 0 0 0 0 0 0 -3.2907 -1.0464 -0.3678 C 0 0 0 0 0 0 -1.9653 -1.5172 -0.2725 C 0 0 0 0 0 0 -0.8923 -0.6233 -0.5285 C 0 0 0 0 0 0 -1.1454 0.7284 -0.8753 C 0 0 0 0 0 0 0.4076 -1.1674 -0.4165 C 0 0 0 0 0 0 0.6060 -2.4505 -0.0834 N 0 0 0 0 0 0 -0.4671 -3.1970 0.1351 C 0 0 0 0 0 0 -1.7336 -2.7967 0.0635 N 0 0 0 0 0 0 1.5010 -0.4017 -0.6231 N 0 0 0 0 0 0 2.8334 -0.5653 -0.4839 C 0 0 0 0 0 0 3.4858 -1.7447 -0.9090 C 0 0 0 0 0 0 4.8812 -1.8790 -0.7696 C 0 0 0 0 0 0 5.6380 -0.8322 -0.2095 C 0 0 0 0 0 0 4.9968 0.3485 0.2081 C 0 0 0 0 0 0 3.6016 0.4829 0.0678 C 0 0 0 0 0 0 6.0755 1.8561 1.0079 Br 0 0 0 0 0 0 -7.7143 -0.1124 1.0295 N 0 3 0 0 0 0 -7.8222 0.2709 3.1307 H 0 0 0 0 0 0 -8.8058 -1.0893 2.5835 H 0 0 0 0 0 0 -7.0625 -1.2655 2.7064 H 0 0 0 0 0 0 -8.8812 1.6757 1.1578 H 0 0 0 0 0 0 -8.8278 0.9601 -0.4557 H 0 0 0 0 0 0 -9.8086 0.2206 0.7939 H 0 0 0 0 0 0 -5.6214 -0.0749 1.2759 H 0 0 0 0 0 0 -6.3516 1.5078 1.2563 H 0 0 0 0 0 0 -6.6855 1.3326 -1.2337 H 0 0 0 0 0 0 -6.1251 -0.3291 -1.2122 H 0 0 0 0 0 0 -5.0110 3.1524 -1.4094 H 0 0 0 0 0 0 -2.2610 3.3295 -1.5233 H 0 0 0 0 0 0 -4.1052 -1.7284 -0.1827 H 0 0 0 0 0 0 -0.3400 1.4165 -1.0813 H 0 0 0 0 0 0 -0.2974 -4.2285 0.4043 H 0 0 0 0 0 0 1.2386 0.5625 -0.7275 H 0 0 0 0 0 0 2.9210 -2.5574 -1.3436 H 0 0 0 0 0 0 5.3698 -2.7865 -1.0930 H 0 0 0 0 0 0 6.7084 -0.9308 -0.1000 H 0 0 0 0 0 0 3.1366 1.3992 0.3988 H 0 0 0 0 0 0 -7.7425 -0.9523 0.4652 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 26 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 26 47 1 0 0 0 M CHG 1 26 1 M END > egfr_clustered_3D_MM.sdf > ZINC03815239 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -28.5641 > 6.46817e-05 > 1 $$$$ ZINC03815188 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 4.8072 1.9237 1.0155 C 0 0 0 0 0 0 3.4091 1.7929 0.9049 C 0 0 0 0 0 0 2.8370 0.5925 0.4263 C 0 0 0 0 0 0 3.6856 -0.4800 0.0754 C 0 0 0 0 0 0 5.0839 -0.3493 0.1858 C 0 0 0 0 0 0 5.6462 0.8521 0.6548 C 0 0 0 0 0 0 6.2824 -1.8915 -0.3264 Br 0 0 0 0 0 0 1.5004 0.4341 0.3297 N 0 0 0 0 0 0 0.4647 1.1923 -0.0926 C 0 0 0 0 0 0 -0.8466 0.6641 -0.1441 C 0 0 0 0 0 0 -1.1679 -0.6604 0.2548 C 0 0 0 0 0 0 -2.5070 -1.0951 0.1657 C 0 0 0 0 0 0 -3.0804 -2.3348 0.4938 C 0 0 0 0 0 0 -4.3794 -2.3027 0.2501 N 0 0 0 0 0 0 -4.6334 -1.0294 -0.2338 N 0 0 0 0 0 0 -3.4950 -0.2216 -0.3103 C 0 0 0 0 0 0 -3.1905 1.0912 -0.7042 C 0 0 0 0 0 0 -1.8564 1.5456 -0.6229 C 0 0 0 0 0 0 -1.5467 2.7997 -0.9951 N 0 0 0 0 0 0 -0.2794 3.1851 -0.9002 C 0 0 0 0 0 0 0.7363 2.4493 -0.4699 N 0 0 0 0 0 0 -6.0022 -0.6796 -0.5854 C 0 0 2 0 0 0 -6.7697 -0.1439 0.6354 C 0 0 0 0 0 0 -8.2056 0.2855 0.3048 C 0 0 0 0 0 0 -8.7949 0.8853 1.4428 O 0 0 0 0 0 0 -6.5950 -1.8686 -1.0565 O 0 0 0 0 0 0 5.2339 2.8478 1.3769 H 0 0 0 0 0 0 2.7791 2.6244 1.1880 H 0 0 0 0 0 0 3.2811 -1.4118 -0.2901 H 0 0 0 0 0 0 6.7191 0.9478 0.7372 H 0 0 0 0 0 0 1.2137 -0.5245 0.4205 H 0 0 0 0 0 0 -0.4181 -1.3396 0.6298 H 0 0 0 0 0 0 -2.5524 -3.1924 0.8856 H 0 0 0 0 0 0 -3.9662 1.7499 -1.0648 H 0 0 0 0 0 0 -0.0539 4.1964 -1.2031 H 0 0 0 0 0 0 -5.9846 0.0600 -1.3873 H 0 0 0 0 0 0 -6.2298 0.7129 1.0406 H 0 0 0 0 0 0 -6.7829 -0.8952 1.4265 H 0 0 0 0 0 0 -8.7970 -0.5786 -0.0029 H 0 0 0 0 0 0 -8.2144 0.9960 -0.5227 H 0 0 0 0 0 0 -9.7072 1.0593 1.2607 H 0 0 0 0 0 0 -6.0085 -2.5465 -0.7274 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815188 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 22_S_26_15_23_36 > -44.7983 > 0.000103644 > 1 $$$$ ZINC03815095 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 3.7565 -4.3080 -2.0778 C 0 0 0 0 0 0 4.9725 -4.6929 0.0178 C 0 0 0 0 0 0 4.2434 -2.3975 -0.6008 C 0 0 0 0 0 0 4.0502 -1.8027 0.8102 C 0 0 0 0 0 0 4.2781 -0.3718 0.7949 N 0 0 0 0 0 0 5.4530 0.2603 0.9902 C 0 0 0 0 0 0 5.4505 1.5804 0.8806 N 0 0 0 0 0 0 4.1198 1.8468 0.6089 C 0 0 0 0 0 0 3.3545 0.6436 0.5574 C 0 0 0 0 0 0 1.9705 0.6678 0.3013 C 0 0 0 0 0 0 1.3293 1.9109 0.0803 C 0 0 0 0 0 0 2.0731 3.1201 0.1042 C 0 0 0 0 0 0 3.4580 3.0715 0.3755 C 0 0 0 0 0 0 1.4645 4.2955 -0.1329 N 0 0 0 0 0 0 0.1613 4.2940 -0.3879 C 0 0 0 0 0 0 -0.6233 3.2249 -0.4310 N 0 0 0 0 0 0 -0.0547 2.0392 -0.1856 C 0 0 0 0 0 0 -0.8581 0.9523 -0.1942 N 0 0 0 0 0 0 -2.1605 0.7220 -0.4657 C 0 0 0 0 0 0 -2.8234 1.3694 -1.5330 C 0 0 0 0 0 0 -4.1763 1.0890 -1.8084 C 0 0 0 0 0 0 -4.8762 0.1509 -1.0258 C 0 0 0 0 0 0 -4.2204 -0.5040 0.0325 C 0 0 0 0 0 0 -2.8691 -0.2202 0.3109 C 0 0 0 0 0 0 -5.2068 -1.8663 1.1489 Br 0 0 0 0 0 0 3.9606 -3.8576 -0.6782 N 0 3 0 0 0 0 4.6593 -4.1686 -2.6757 H 0 0 0 0 0 0 3.4894 -5.3657 -2.1154 H 0 0 0 0 0 0 2.9471 -3.7545 -2.5573 H 0 0 0 0 0 0 4.7209 -5.7524 -0.0571 H 0 0 0 0 0 0 5.9659 -4.5562 -0.4141 H 0 0 0 0 0 0 5.0314 -4.4577 1.0808 H 0 0 0 0 0 0 3.5716 -1.8692 -1.2813 H 0 0 0 0 0 0 5.2545 -2.1972 -0.9622 H 0 0 0 0 0 0 4.7394 -2.2413 1.5328 H 0 0 0 0 0 0 3.0409 -1.9843 1.1822 H 0 0 0 0 0 0 6.3671 -0.2752 1.2048 H 0 0 0 0 0 0 1.4143 -0.2548 0.2680 H 0 0 0 0 0 0 4.0253 3.9905 0.4009 H 0 0 0 0 0 0 -0.3018 5.2497 -0.5814 H 0 0 0 0 0 0 -0.4338 0.2118 0.3314 H 0 0 0 0 0 0 -2.3034 2.0935 -2.1446 H 0 0 0 0 0 0 -4.6771 1.5970 -2.6199 H 0 0 0 0 0 0 -5.9141 -0.0668 -1.2339 H 0 0 0 0 0 0 -2.3963 -0.7333 1.1342 H 0 0 0 0 0 0 3.0777 -4.0148 -0.2093 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 26 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 26 46 1 0 0 0 M CHG 1 26 1 M END > egfr_clustered_3D_MM.sdf > ZINC03815095 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -13.9911 > 6.86253e-05 > 1 $$$$ ZINC03815103 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 4.9115 1.8735 0.7561 C 0 0 0 0 0 0 3.5074 1.7896 0.6812 C 0 0 0 0 0 0 2.8767 0.5556 0.4047 C 0 0 0 0 0 0 3.6727 -0.5959 0.2203 C 0 0 0 0 0 0 5.0770 -0.5122 0.2950 C 0 0 0 0 0 0 5.6978 0.7219 0.5619 C 0 0 0 0 0 0 6.2003 -2.1679 0.0224 Br 0 0 0 0 0 0 1.5334 0.4438 0.3471 N 0 0 0 0 0 0 0.5225 1.1679 -0.1819 C 0 0 0 0 0 0 -0.8047 0.6842 -0.1564 C 0 0 0 0 0 0 -1.1689 -0.5547 0.4286 C 0 0 0 0 0 0 -2.5180 -0.9652 0.4104 C 0 0 0 0 0 0 -3.0420 -2.1620 0.9413 C 0 0 0 0 0 0 -4.3781 -2.0542 0.6528 C 0 0 0 0 0 0 -4.6665 -0.8505 -0.0122 N 0 0 0 0 0 0 -3.4842 -0.1351 -0.1863 C 0 0 0 0 0 0 -3.1318 1.0963 -0.7684 C 0 0 0 0 0 0 -1.7854 1.5177 -0.7573 C 0 0 0 0 0 0 -1.4378 2.6934 -1.3096 N 0 0 0 0 0 0 -0.1579 3.0442 -1.2723 C 0 0 0 0 0 0 0.8359 2.3461 -0.7397 N 0 0 0 0 0 0 -5.9875 -0.4488 -0.4668 C 0 0 2 0 0 0 -6.9960 -0.3371 0.6915 C 0 0 0 0 0 0 -8.3669 0.1932 0.2478 C 0 0 0 0 0 0 -9.2055 0.3490 1.3772 O 0 0 0 0 0 0 -6.3914 -1.4299 -1.3948 O 0 0 0 0 0 0 5.3830 2.8232 0.9623 H 0 0 0 0 0 0 2.9179 2.6826 0.8351 H 0 0 0 0 0 0 3.2221 -1.5545 0.0115 H 0 0 0 0 0 0 6.7750 0.7812 0.6178 H 0 0 0 0 0 0 1.2049 -0.4745 0.5894 H 0 0 0 0 0 0 -0.4370 -1.1949 0.8953 H 0 0 0 0 0 0 -2.4787 -2.9370 1.4410 H 0 0 0 0 0 0 -5.1830 -2.7430 0.8704 H 0 0 0 0 0 0 -3.8809 1.7261 -1.2238 H 0 0 0 0 0 0 0.0996 3.9920 -1.7203 H 0 0 0 0 0 0 -5.9057 0.5090 -0.9824 H 0 0 0 0 0 0 -7.1218 -1.3037 1.1799 H 0 0 0 0 0 0 -6.5865 0.3345 1.4474 H 0 0 0 0 0 0 -8.2617 1.1532 -0.2594 H 0 0 0 0 0 0 -8.8295 -0.4986 -0.4582 H 0 0 0 0 0 0 -10.0662 0.6177 1.0890 H 0 0 0 0 0 0 -5.6307 -1.9652 -1.5715 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 21 2 0 0 0 9 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > egfr_clustered_3D_MM.sdf > ZINC03815103 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 22_S_26_15_23_37 > -53.5203 > 0.00012039 > 1 $$$$ ZINC03815209 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -7.8699 0.5284 -2.4133 C 0 0 0 0 0 0 -8.8537 -0.7845 -0.5875 C 0 0 0 0 0 0 -6.3858 -0.5372 -0.7605 C 0 0 0 0 0 0 -6.0288 -0.6478 0.7370 C 0 0 0 0 0 0 -4.6542 -1.0725 0.9133 N 0 0 0 0 0 0 -4.2096 -2.2864 1.2977 C 0 0 0 0 0 0 -2.8943 -2.4480 1.3706 N 0 0 0 0 0 0 -2.4282 -1.1984 1.0174 C 0 0 0 0 0 0 -3.5046 -0.3120 0.7254 C 0 0 0 0 0 0 -3.2704 1.0196 0.3406 C 0 0 0 0 0 0 -1.9504 1.4976 0.2275 C 0 0 0 0 0 0 -0.8706 0.6248 0.5148 C 0 0 0 0 0 0 -1.1095 -0.7135 0.9102 C 0 0 0 0 0 0 0.4242 1.1728 0.3828 C 0 0 0 0 0 0 0.6106 2.4445 0.0023 N 0 0 0 0 0 0 -0.4683 3.1742 -0.2431 C 0 0 0 0 0 0 -1.7312 2.7646 -0.1550 N 0 0 0 0 0 0 1.5243 0.4253 0.6178 N 0 0 0 0 0 0 2.8553 0.5972 0.4730 C 0 0 0 0 0 0 3.4956 1.7980 0.8542 C 0 0 0 0 0 0 4.8896 1.9411 0.7100 C 0 0 0 0 0 0 5.6571 0.8821 0.1889 C 0 0 0 0 0 0 5.0282 -0.3196 -0.1847 C 0 0 0 0 0 0 3.6343 -0.4630 -0.0393 C 0 0 0 0 0 0 6.1226 -1.8442 -0.9290 Br 0 0 0 0 0 0 -7.7194 0.0767 -1.0076 N 0 3 0 0 0 0 -7.8207 -0.3121 -3.1083 H 0 0 0 0 0 0 -8.8260 1.0330 -2.5636 H 0 0 0 0 0 0 -7.0859 1.2372 -2.6866 H 0 0 0 0 0 0 -8.8183 -1.0081 0.4792 H 0 0 0 0 0 0 -9.8084 -0.2897 -0.7750 H 0 0 0 0 0 0 -8.8568 -1.7309 -1.1317 H 0 0 0 0 0 0 -6.3291 -1.5181 -1.2373 H 0 0 0 0 0 0 -5.6261 0.0775 -1.2481 H 0 0 0 0 0 0 -6.1450 0.3132 1.2406 H 0 0 0 0 0 0 -6.6746 -1.3592 1.2533 H 0 0 0 0 0 0 -4.8824 -3.1009 1.5269 H 0 0 0 0 0 0 -4.0896 1.6892 0.1311 H 0 0 0 0 0 0 -0.2984 -1.3872 1.1391 H 0 0 0 0 0 0 -0.3077 4.1965 -0.5503 H 0 0 0 0 0 0 1.2763 -0.5381 0.7626 H 0 0 0 0 0 0 2.9227 2.6205 1.2588 H 0 0 0 0 0 0 5.3690 2.8647 0.9998 H 0 0 0 0 0 0 6.7265 0.9874 0.0758 H 0 0 0 0 0 0 3.1789 -1.3959 -0.3357 H 0 0 0 0 0 0 -7.7639 0.9176 -0.4456 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 26 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 26 46 1 0 0 0 M CHG 1 26 1 M END > egfr_clustered_3D_MM.sdf > ZINC03815209 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -42.4339 > 8.25783e-05 > 1 $$$$ ZINC03815306 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -8.5908 -0.0156 -0.2555 C 0 0 0 0 0 0 -8.1002 1.8435 1.2690 C 0 0 0 0 0 0 -6.2611 0.3919 0.5068 C 0 0 0 0 0 0 -5.4913 -0.1241 -0.7266 C 0 0 0 0 0 0 -4.1832 -0.6324 -0.3489 N 0 0 0 0 0 0 -2.9774 0.0631 -0.3572 C 0 0 0 0 0 0 -2.6146 1.3762 -0.7057 C 0 0 0 0 0 0 -1.2720 1.7887 -0.5962 C 0 0 0 0 0 0 -0.2983 0.8643 -0.1403 C 0 0 0 0 0 0 -0.6653 -0.4567 0.2118 C 0 0 0 0 0 0 -2.0076 -0.8734 0.1099 C 0 0 0 0 0 0 -2.5865 -2.0910 0.4052 N 0 0 0 0 0 0 -3.8562 -1.8634 0.1023 C 0 0 0 0 0 0 -5.1221 -3.0148 0.2895 Cl 0 0 0 0 0 0 1.0273 1.3459 -0.0609 C 0 0 0 0 0 0 1.3349 2.6075 -0.3922 N 0 0 0 0 0 0 0.3481 3.3898 -0.8059 C 0 0 0 0 0 0 -0.9320 3.0453 -0.9188 N 0 0 0 0 0 0 2.0363 0.5445 0.3444 N 0 0 0 0 0 0 3.3781 0.6580 0.4384 C 0 0 0 0 0 0 3.9916 1.8253 0.9469 C 0 0 0 0 0 0 5.3940 1.9071 1.0525 C 0 0 0 0 0 0 6.1957 0.8193 0.6571 C 0 0 0 0 0 0 5.5920 -0.3494 0.1584 C 0 0 0 0 0 0 4.1896 -0.4312 0.0531 C 0 0 0 0 0 0 6.7348 -1.9155 -0.4048 Br 0 0 0 0 0 0 -7.5831 0.9889 0.1713 N 0 3 0 0 0 0 -9.5397 0.4647 -0.5012 H 0 0 0 0 0 0 -8.2721 -0.5578 -1.1461 H 0 0 0 0 0 0 -8.7823 -0.7461 0.5330 H 0 0 0 0 0 0 -7.3952 2.6396 1.5153 H 0 0 0 0 0 0 -9.0393 2.3220 0.9851 H 0 0 0 0 0 0 -8.2804 1.2611 2.1747 H 0 0 0 0 0 0 -6.3925 -0.4071 1.2396 H 0 0 0 0 0 0 -5.6422 1.1488 0.9940 H 0 0 0 0 0 0 -5.3475 0.6744 -1.4558 H 0 0 0 0 0 0 -6.0294 -0.9181 -1.2447 H 0 0 0 0 0 0 -3.3505 2.0807 -1.0611 H 0 0 0 0 0 0 0.0644 -1.1664 0.5704 H 0 0 0 0 0 0 0.6055 4.4044 -1.0692 H 0 0 0 0 0 0 1.7295 -0.4108 0.4043 H 0 0 0 0 0 0 3.3923 2.6694 1.2573 H 0 0 0 0 0 0 5.8539 2.8058 1.4370 H 0 0 0 0 0 0 7.2718 0.8775 0.7356 H 0 0 0 0 0 0 3.7548 -1.3399 -0.3354 H 0 0 0 0 0 0 -7.4367 1.6115 -0.6134 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 27 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 27 46 1 0 0 0 M CHG 1 27 1 M END > egfr_clustered_3D_MM.sdf > ZINC03815306 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -43.4337 > 6.45003e-05 > 1 $$$$ ZINC03815208 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -9.4300 -0.4655 1.9217 C 0 0 0 0 0 0 -7.2821 -1.5922 2.2935 C 0 0 0 0 0 0 -7.5326 0.0344 0.4287 C 0 0 0 0 0 0 -6.0992 0.5944 0.3807 C 0 0 0 0 0 0 -5.6705 1.0306 -1.0317 C 0 0 0 0 0 0 -4.2881 1.4631 -1.0375 N 0 0 0 0 0 0 -3.8515 2.7946 -1.1168 C 0 0 0 0 0 0 -2.4820 2.8719 -1.0928 C 0 0 0 0 0 0 -2.0976 1.5182 -0.9964 C 0 0 0 0 0 0 -3.1813 0.6244 -0.9645 C 0 0 0 0 0 0 -2.9858 -0.7641 -0.8735 C 0 0 0 0 0 0 -1.6772 -1.2831 -0.7999 C 0 0 0 0 0 0 -0.5748 -0.3883 -0.8328 C 0 0 0 0 0 0 -0.7823 1.0110 -0.9350 C 0 0 0 0 0 0 0.7065 -0.9801 -0.7590 C 0 0 0 0 0 0 0.8638 -2.3076 -0.6576 N 0 0 0 0 0 0 -0.2336 -3.0503 -0.6349 C 0 0 0 0 0 0 -1.4866 -2.6091 -0.6923 N 0 0 0 0 0 0 1.8234 -0.2204 -0.7655 N 0 0 0 0 0 0 3.1424 -0.4423 -0.5865 C 0 0 0 0 0 0 3.7986 -1.5416 -1.1849 C 0 0 0 0 0 0 5.1810 -1.7369 -0.9969 C 0 0 0 0 0 0 5.9211 -0.8309 -0.2136 C 0 0 0 0 0 0 5.2765 0.2707 0.3783 C 0 0 0 0 0 0 3.8944 0.4665 0.1892 C 0 0 0 0 0 0 6.3317 1.5765 1.4997 Br 0 0 0 0 0 0 -7.9548 -0.3626 1.8006 N 0 3 0 0 0 0 -9.8273 -1.2498 1.2746 H 0 0 0 0 0 0 -9.7245 -0.6948 2.9474 H 0 0 0 0 0 0 -9.9148 0.4739 1.6500 H 0 0 0 0 0 0 -6.1996 -1.4722 2.3442 H 0 0 0 0 0 0 -7.6172 -1.8419 3.3018 H 0 0 0 0 0 0 -7.4964 -2.4478 1.6504 H 0 0 0 0 0 0 -8.2075 0.8065 0.0533 H 0 0 0 0 0 0 -7.6334 -0.8147 -0.2508 H 0 0 0 0 0 0 -5.3897 -0.1534 0.7346 H 0 0 0 0 0 0 -6.0048 1.4477 1.0544 H 0 0 0 0 0 0 -6.2977 1.8441 -1.3997 H 0 0 0 0 0 0 -5.7696 0.2082 -1.7422 H 0 0 0 0 0 0 -4.5713 3.5978 -1.1898 H 0 0 0 0 0 0 -1.8126 3.7196 -1.1376 H 0 0 0 0 0 0 -3.8263 -1.4396 -0.8594 H 0 0 0 0 0 0 0.0455 1.7022 -0.9694 H 0 0 0 0 0 0 -0.0977 -4.1179 -0.5510 H 0 0 0 0 0 0 1.5823 0.7536 -0.7102 H 0 0 0 0 0 0 3.2462 -2.2454 -1.7915 H 0 0 0 0 0 0 5.6723 -2.5830 -1.4548 H 0 0 0 0 0 0 6.9815 -0.9768 -0.0662 H 0 0 0 0 0 0 3.4258 1.3193 0.6568 H 0 0 0 0 0 0 -7.6785 0.3884 2.4208 H 0 0 0 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 27 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 49 1 0 0 0 27 50 1 0 0 0 M CHG 1 27 1 M END > egfr_clustered_3D_MM.sdf > ZINC03815208 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -27.3422 > 5.85409e-05 > 1 $$$$ ZINC03815067 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.3083 1.9265 -1.5940 C 0 0 0 0 0 0 -3.4409 1.5459 0.8807 C 0 0 0 0 0 0 -3.7565 0.0745 0.7999 C 0 0 0 0 0 0 -4.9855 -0.5252 0.9426 C 0 0 0 0 0 0 -4.8986 -1.9071 0.7683 N 0 0 0 0 0 0 -3.5947 -2.2790 0.5021 C 0 0 0 0 0 0 -2.9180 -1.0455 0.5375 C 0 0 0 0 0 0 -1.5227 -1.0325 0.3112 C 0 0 0 0 0 0 -0.8386 -2.2477 0.0495 C 0 0 0 0 0 0 -1.5406 -3.4823 0.0012 C 0 0 0 0 0 0 -2.9310 -3.4881 0.2376 C 0 0 0 0 0 0 -0.8913 -4.6278 -0.2683 N 0 0 0 0 0 0 0.4168 -4.5692 -0.4862 C 0 0 0 0 0 0 1.1684 -3.4766 -0.4628 N 0 0 0 0 0 0 0.5536 -2.3194 -0.1853 C 0 0 0 0 0 0 1.3232 -1.2097 -0.1294 N 0 0 0 0 0 0 2.6310 -0.9374 -0.3214 C 0 0 0 0 0 0 3.3570 -1.5118 -1.3892 C 0 0 0 0 0 0 4.7156 -1.1936 -1.5819 C 0 0 0 0 0 0 5.3586 -0.2918 -0.7128 C 0 0 0 0 0 0 4.6403 0.2904 0.3477 C 0 0 0 0 0 0 3.2818 -0.0286 0.5411 C 0 0 0 0 0 0 5.5541 1.5917 1.5918 Br 0 0 0 0 0 0 -4.2326 3.6773 -0.0929 C 0 0 0 0 0 0 -5.6481 3.6708 0.4588 C 0 0 0 0 0 0 -6.4125 2.7985 -0.0168 O 0 0 0 0 0 0 -3.9665 2.2495 -0.3106 N 0 3 1 0 0 0 -5.8682 4.4035 1.4350 O 0 5 0 0 0 0 -3.8406 2.3950 -2.4229 H 0 0 0 0 0 0 -2.2768 2.2789 -1.6027 H 0 0 0 0 0 0 -3.3090 0.8516 -1.7772 H 0 0 0 0 0 0 -3.9089 1.9309 1.7894 H 0 0 0 0 0 0 -2.3693 1.7135 0.9836 H 0 0 0 0 0 0 -5.9502 -0.0745 1.1527 H 0 0 0 0 0 0 -5.6976 -2.5256 0.8371 H 0 0 0 0 0 0 -0.9881 -0.0971 0.3338 H 0 0 0 0 0 0 -3.4770 -4.4196 0.2102 H 0 0 0 0 0 0 0.9169 -5.5002 -0.7063 H 0 0 0 0 0 0 0.8412 -0.4843 0.3693 H 0 0 0 0 0 0 2.8785 -2.2069 -2.0649 H 0 0 0 0 0 0 5.2635 -1.6443 -2.3965 H 0 0 0 0 0 0 6.4007 -0.0452 -0.8560 H 0 0 0 0 0 0 2.7572 0.4295 1.3659 H 0 0 0 0 0 0 -3.5198 4.1385 0.5930 H 0 0 0 0 0 0 -4.2372 4.2482 -1.0218 H 0 0 0 0 0 0 -4.9655 1.9990 -0.3558 H 0 0 0 0 0 0 1 27 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 43 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 27 46 1 0 0 0 M CHG 2 27 1 28 -1 M END > egfr_clustered_3D_MM.sdf > ZINC03815067 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 27_S_24_2_1_46 > -145.808 > 7.07164e-05 > 1 $$$$ fmcs-1.0/sample_files/er_agonist_clustered_3D_MM_4.sdf000755 000770 000024 00000371764 11754344114 023261 0ustar00dalkestaff000000 000000 ZINC03815427 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.9074 0.3593 -1.7865 C 0 0 0 0 0 0 -2.8445 0.7137 -0.2775 C 0 0 1 0 0 0 -4.2834 0.6895 0.2719 C 0 0 0 0 0 0 -4.5866 -0.7931 0.5809 C 0 0 0 0 0 0 -3.2284 -1.5177 0.6433 C 0 0 0 0 0 0 -2.2097 -0.3770 0.5943 C 0 0 1 0 0 0 -0.7104 -0.6632 0.3333 C 0 0 1 0 0 0 -0.3475 -1.8645 -0.5505 C 0 0 0 0 0 0 1.1749 -2.1325 -0.5304 C 0 0 0 0 0 0 2.0662 -0.9193 -0.2487 C 0 0 0 0 0 0 3.4580 -1.1226 -0.1445 C 0 0 0 0 0 0 4.3184 -0.0498 0.1475 C 0 0 0 0 0 0 3.7901 1.2400 0.3399 C 0 0 0 0 0 0 2.4029 1.4554 0.2360 C 0 0 0 0 0 0 1.5301 0.3823 -0.0582 C 0 0 0 0 0 0 0.0258 0.5799 -0.2186 C 0 0 2 0 0 0 -0.5905 1.8905 0.3273 C 0 0 0 0 0 0 -2.0905 2.0545 -0.0512 C 0 0 0 0 0 0 5.6604 -0.2697 0.2450 O 0 0 0 0 0 0 -3.4662 1.1170 -2.3365 H 0 0 0 0 0 0 -1.9330 0.2909 -2.2605 H 0 0 0 0 0 0 -3.4094 -0.5909 -1.9663 H 0 0 0 0 0 0 -5.0107 1.1292 -0.4120 H 0 0 0 0 0 0 -4.3430 1.2577 1.2015 H 0 0 0 0 0 0 -5.2093 -1.2318 -0.1998 H 0 0 0 0 0 0 -5.1332 -0.8870 1.5200 H 0 0 0 0 0 0 -3.1214 -2.1253 1.5425 H 0 0 0 0 0 0 -3.1240 -2.1777 -0.2179 H 0 0 0 0 0 0 -2.2216 0.0326 1.6082 H 0 0 0 0 0 0 -0.2984 -0.8800 1.3213 H 0 0 0 0 0 0 -0.8742 -2.7670 -0.2414 H 0 0 0 0 0 0 -0.6657 -1.6614 -1.5731 H 0 0 0 0 0 0 1.3852 -2.8613 0.2536 H 0 0 0 0 0 0 1.4835 -2.5984 -1.4669 H 0 0 0 0 0 0 3.8724 -2.1106 -0.2832 H 0 0 0 0 0 0 4.4379 2.0738 0.5650 H 0 0 0 0 0 0 2.0310 2.4565 0.3829 H 0 0 0 0 0 0 -0.0928 0.6244 -1.2988 H 0 0 0 0 0 0 -0.4779 1.9084 1.4121 H 0 0 0 0 0 0 -0.0594 2.7618 -0.0535 H 0 0 0 0 0 0 -2.1736 2.6713 -0.9470 H 0 0 0 0 0 0 -2.5713 2.6361 0.7360 H 0 0 0 0 0 0 6.1551 0.5090 0.4449 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 M END > er_agonist_clustered_3D_MM.sdf > ZINC03815427 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_6_18_3_1 > 6_S_2_7_5_29 > 7_R_16_6_8_30 > 16_R_15_7_17_38 > 45.2961 > 9.25051e-05 > 1 $$$$ ZINC03814416 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.2709 -0.7076 -1.6704 C 0 0 0 0 0 0 2.2378 -0.5850 -0.1193 C 0 0 2 0 0 0 1.5104 -1.7987 0.4902 C 0 0 0 0 0 0 -0.0038 -1.7822 0.1635 C 0 0 0 0 0 0 -0.6936 -0.4426 0.5486 C 0 0 2 0 0 0 -2.1984 -0.3799 0.2509 C 0 0 0 0 0 0 -3.0012 -1.5421 0.3449 C 0 0 0 0 0 0 -4.3854 -1.4868 0.0972 C 0 0 0 0 0 0 -4.9914 -0.2648 -0.2400 C 0 0 0 0 0 0 -4.2107 0.9013 -0.3230 C 0 0 0 0 0 0 -2.8228 0.8552 -0.0747 C 0 0 0 0 0 0 -2.0349 2.1533 -0.1842 C 0 0 0 0 0 0 -0.6176 2.0741 0.3942 C 0 0 0 0 0 0 0.0694 0.7745 -0.0406 C 0 0 1 0 0 0 1.5449 0.6887 0.3933 C 0 0 2 0 0 0 2.5144 1.8193 0.0339 C 0 0 0 0 0 0 3.9088 1.1719 0.1658 C 0 0 0 0 0 0 3.6585 -0.3291 0.4238 C 0 0 2 0 0 0 4.6468 -1.1454 -0.1694 O 0 0 0 0 0 0 2.7914 0.1240 -2.1432 H 0 0 0 0 0 0 2.7959 -1.6143 -1.9721 H 0 0 0 0 0 0 1.2822 -0.7616 -2.1203 H 0 0 0 0 0 0 1.9650 -2.7247 0.1356 H 0 0 0 0 0 0 1.6375 -1.7990 1.5734 H 0 0 0 0 0 0 -0.4549 -2.6147 0.7004 H 0 0 0 0 0 0 -0.1647 -1.9852 -0.8951 H 0 0 0 0 0 0 -0.6327 -0.3679 1.6355 H 0 0 0 0 0 0 -2.5765 -2.4956 0.6144 H 0 0 0 0 0 0 -4.9828 -2.3838 0.1697 H 0 0 0 0 0 0 -6.0537 -0.2208 -0.4309 H 0 0 0 0 0 0 -4.6839 1.8379 -0.5798 H 0 0 0 0 0 0 -1.9785 2.4111 -1.2425 H 0 0 0 0 0 0 -2.5871 2.9582 0.3024 H 0 0 0 0 0 0 -0.0490 2.9488 0.0786 H 0 0 0 0 0 0 -0.6653 2.1099 1.4833 H 0 0 0 0 0 0 0.0130 0.7378 -1.1282 H 0 0 0 0 0 0 1.5376 0.6489 1.4854 H 0 0 0 0 0 0 2.3473 2.1584 -0.9891 H 0 0 0 0 0 0 2.3979 2.6817 0.6909 H 0 0 0 0 0 0 4.4870 1.6179 0.9756 H 0 0 0 0 0 0 4.4686 1.3273 -0.7578 H 0 0 0 0 0 0 3.6717 -0.5076 1.5010 H 0 0 0 0 0 0 5.4815 -0.9535 0.2292 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 15 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 M END > er_agonist_clustered_3D_MM.sdf > ZINC03814416 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_18_15_3_1 > 5_S_6_14_4_27 > 14_R_15_5_13_36 > 15_S_2_14_16_37 > 18_S_19_2_17_42 > 34.9786 > 0.000125553 > 1 $$$$ ZINC03814364 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.5597 -0.7128 1.7150 C 0 0 0 0 0 0 -2.5849 -0.5816 0.1644 C 0 0 2 0 0 0 -1.8582 -1.7786 -0.4781 C 0 0 0 0 0 0 -0.3339 -1.7364 -0.2053 C 0 0 0 0 0 0 0.3176 -0.3825 -0.6065 C 0 0 2 0 0 0 1.8305 -0.2939 -0.3606 C 0 0 0 0 0 0 2.6509 -1.4407 -0.4851 C 0 0 0 0 0 0 4.0418 -1.3620 -0.2848 C 0 0 0 0 0 0 4.6365 -0.1290 0.0348 C 0 0 0 0 0 0 3.8379 1.0213 0.1479 C 0 0 0 0 0 0 2.4433 0.9512 -0.0526 C 0 0 0 0 0 0 1.6373 2.2349 0.0890 C 0 0 0 0 0 0 0.2013 2.1317 -0.4372 C 0 0 0 0 0 0 -0.4458 0.8178 0.0158 C 0 0 1 0 0 0 -1.9340 0.7072 -0.3653 C 0 0 2 0 0 0 -2.9103 1.8179 0.0355 C 0 0 0 0 0 0 -4.2967 1.1457 -0.0493 C 0 0 0 0 0 0 -4.0286 -0.3489 -0.3256 C 0 0 2 0 0 0 -4.9794 -1.1870 0.2977 O 0 0 0 0 0 0 5.9825 -0.0385 0.2321 O 0 0 0 0 0 0 -3.0781 0.1065 2.2110 H 0 0 0 0 0 0 -3.0566 -1.6307 2.0302 H 0 0 0 0 0 0 -1.5546 -0.7504 2.1288 H 0 0 0 0 0 0 -2.2833 -2.7145 -0.1131 H 0 0 0 0 0 0 -2.0240 -1.7752 -1.5560 H 0 0 0 0 0 0 0.1124 -2.5578 -0.7629 H 0 0 0 0 0 0 -0.1322 -1.9423 0.8458 H 0 0 0 0 0 0 0.2170 -0.3032 -1.6902 H 0 0 0 0 0 0 2.2341 -2.4008 -0.7424 H 0 0 0 0 0 0 4.6407 -2.2549 -0.3833 H 0 0 0 0 0 0 4.3034 1.9653 0.3912 H 0 0 0 0 0 0 1.6155 2.4901 1.1493 H 0 0 0 0 0 0 2.1573 3.0505 -0.4151 H 0 0 0 0 0 0 0.2083 2.1734 -1.5271 H 0 0 0 0 0 0 -0.3710 2.9947 -0.0968 H 0 0 0 0 0 0 -0.3498 0.7778 1.1005 H 0 0 0 0 0 0 -1.9656 0.6733 -1.4571 H 0 0 0 0 0 0 -2.7123 2.1550 1.0537 H 0 0 0 0 0 0 -2.8335 2.6856 -0.6203 H 0 0 0 0 0 0 -4.8250 1.2857 0.8950 H 0 0 0 0 0 0 -4.9121 1.5856 -0.8347 H 0 0 0 0 0 0 -4.0777 -0.5215 -1.4028 H 0 0 0 0 0 0 -5.8322 -1.0053 -0.0661 H 0 0 0 0 0 0 6.4316 -0.8640 0.1427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 15 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 M END > er_agonist_clustered_3D_MM.sdf > ZINC03814364 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_18_15_3_1 > 5_S_6_14_4_28 > 14_R_15_5_13_36 > 15_S_2_14_16_37 > 18_S_19_2_17_42 > 30.2769 > 0.000107955 > 1 $$$$ ZINC03814379 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.8928 0.7067 1.5724 C 0 0 0 0 0 0 2.6281 0.5764 0.0446 C 0 0 2 0 0 0 1.8227 1.7867 -0.4625 C 0 0 0 0 0 0 0.3823 1.7826 0.1016 C 0 0 0 0 0 0 -0.3764 0.4488 -0.1493 C 0 0 1 0 0 0 0.4639 -0.7804 0.3005 C 0 0 2 0 0 0 1.8593 -0.6949 -0.3482 C 0 0 2 0 0 0 2.8673 -1.8292 -0.1362 C 0 0 0 0 0 0 4.2290 -1.1907 -0.4802 C 0 0 0 0 0 0 3.9501 0.3105 -0.7036 C 0 0 2 0 0 0 5.0199 1.1233 -0.2673 O 0 0 0 0 0 0 -0.2690 -2.0787 -0.0708 C 0 0 0 0 0 0 -1.6368 -2.1406 0.6143 C 0 0 0 0 0 0 -2.4889 -0.9242 0.2912 C 0 0 0 0 0 0 -3.7731 -1.0660 -0.0993 C 0 0 0 0 0 0 -4.6500 0.0926 -0.2989 C 0 0 0 0 0 0 -5.7544 0.0107 -0.8300 O 0 0 0 0 0 0 -4.1612 1.4386 0.2226 C 0 0 0 0 0 0 -2.6614 1.6055 -0.0509 C 0 0 0 0 0 0 -1.7965 0.4353 0.4854 C 0 0 2 0 0 0 1.9824 0.7515 2.1654 H 0 0 0 0 0 0 3.4864 -0.1186 1.9631 H 0 0 0 0 0 0 3.4491 1.6191 1.7885 H 0 0 0 0 0 0 1.7768 1.7720 -1.5521 H 0 0 0 0 0 0 2.3324 2.7137 -0.1966 H 0 0 0 0 0 0 0.4008 1.9994 1.1694 H 0 0 0 0 0 0 -0.1545 2.6131 -0.3560 H 0 0 0 0 0 0 -0.5079 0.3642 -1.2297 H 0 0 0 0 0 0 0.5717 -0.7657 1.3849 H 0 0 0 0 0 0 1.6877 -0.6578 -1.4269 H 0 0 0 0 0 0 2.8557 -2.1643 0.9016 H 0 0 0 0 0 0 2.6481 -2.6929 -0.7645 H 0 0 0 0 0 0 4.9214 -1.3464 0.3485 H 0 0 0 0 0 0 4.6753 -1.6428 -1.3665 H 0 0 0 0 0 0 3.8031 0.4855 -1.7715 H 0 0 0 0 0 0 5.7838 0.9278 -0.7877 H 0 0 0 0 0 0 -0.3916 -2.1470 -1.1528 H 0 0 0 0 0 0 0.3202 -2.9454 0.2300 H 0 0 0 0 0 0 -2.1543 -3.0577 0.3293 H 0 0 0 0 0 0 -1.5028 -2.1842 1.6959 H 0 0 0 0 0 0 -4.2138 -2.0435 -0.2243 H 0 0 0 0 0 0 -4.3621 1.4887 1.2925 H 0 0 0 0 0 0 -4.7298 2.2385 -0.2521 H 0 0 0 0 0 0 -2.3284 2.5483 0.3829 H 0 0 0 0 0 0 -2.5201 1.7009 -1.1289 H 0 0 0 0 0 0 -1.6887 0.5594 1.5643 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 20 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 M END > er_agonist_clustered_3D_MM.sdf > ZINC03814379 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_10_7_3_1 > 5_S_20_6_4_28 > 6_R_7_5_12_29 > 7_S_2_6_8_30 > 10_S_11_2_9_35 > 20_R_14_5_19_46 > 31.4506 > 0.000110521 > 1 $$$$ ZINC01070102 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -3.9672 1.3273 0.7882 C 0 0 0 0 0 0 -2.7043 0.7040 0.1373 C 0 0 1 0 0 0 -1.7942 1.8766 -0.2999 C 0 0 0 0 0 0 -0.3373 1.4926 -0.5790 C 0 0 0 0 0 0 0.2851 0.7459 0.6142 C 0 0 2 0 0 0 1.7731 0.5050 0.3755 C 0 0 0 0 0 0 2.6639 1.5958 0.4746 C 0 0 0 0 0 0 4.0408 1.4196 0.2441 C 0 0 0 0 0 0 4.5404 0.1483 -0.0862 C 0 0 0 0 0 0 3.6613 -0.9477 -0.1830 C 0 0 0 0 0 0 2.2793 -0.7775 0.0459 C 0 0 0 0 0 0 1.3704 -1.9927 -0.0375 C 0 0 0 0 0 0 -0.1223 -1.6479 -0.1137 C 0 0 0 0 0 0 -0.5012 -0.5498 0.9101 C 0 0 2 0 0 0 -2.0214 -0.2610 1.1425 C 0 0 2 0 0 0 -2.9083 -1.5185 1.0920 C 0 0 0 0 0 0 -3.4823 -1.5786 -0.3359 C 0 0 0 0 0 0 -3.1077 -0.2466 -1.0110 C 0 0 1 0 0 0 -4.1652 0.2513 -1.8059 O 0 0 0 0 0 0 5.8759 -0.0135 -0.3072 O 0 0 0 0 0 0 -3.7232 1.8705 1.7011 H 0 0 0 0 0 0 -4.4478 2.0356 0.1122 H 0 0 0 0 0 0 -4.7182 0.5803 1.0425 H 0 0 0 0 0 0 -2.2219 2.3645 -1.1770 H 0 0 0 0 0 0 -1.7868 2.6346 0.4844 H 0 0 0 0 0 0 -0.2659 0.8993 -1.4896 H 0 0 0 0 0 0 0.2268 2.4039 -0.7801 H 0 0 0 0 0 0 0.2082 1.3885 1.4932 H 0 0 0 0 0 0 2.2919 2.5785 0.7244 H 0 0 0 0 0 0 4.7140 2.2609 0.3199 H 0 0 0 0 0 0 4.0413 -1.9281 -0.4285 H 0 0 0 0 0 0 1.6522 -2.6021 -0.8971 H 0 0 0 0 0 0 1.5560 -2.6008 0.8487 H 0 0 0 0 0 0 -0.3431 -1.3175 -1.1257 H 0 0 0 0 0 0 -0.6857 -2.5670 0.0327 H 0 0 0 0 0 0 -0.1339 -0.9233 1.8677 H 0 0 0 0 0 0 -2.0879 0.1770 2.1400 H 0 0 0 0 0 0 -2.3953 -2.4313 1.3926 H 0 0 0 0 0 0 -3.7324 -1.4012 1.7968 H 0 0 0 0 0 0 -3.0757 -2.4219 -0.8947 H 0 0 0 0 0 0 -4.5639 -1.7137 -0.2872 H 0 0 0 0 0 0 -2.2569 -0.4065 -1.6713 H 0 0 0 0 0 0 -4.3152 -0.3458 -2.5224 H 0 0 0 0 0 0 6.1167 -0.9001 -0.5239 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 15 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 M END > er_agonist_clustered_3D_MM.sdf > ZINC01070102 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_18_15_3_1 > 5_S_6_14_4_28 > 14_S_15_5_13_36 > 15_S_2_14_16_37 > 18_R_19_2_17_42 > 32.4454 > 0.000106641 > 1 $$$$ ZINC03815415 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 2.5302 0.5167 2.0251 C 0 0 0 0 0 0 2.6053 0.5852 0.4748 C 0 0 2 0 0 0 1.8771 1.8581 -0.0133 C 0 0 0 0 0 0 0.3468 1.7656 0.2080 C 0 0 0 0 0 0 -0.2737 0.4741 -0.3964 C 0 0 2 0 0 0 -1.7927 0.3415 -0.2140 C 0 0 0 0 0 0 -2.6227 1.4882 -0.2167 C 0 0 0 0 0 0 -4.0180 1.3736 -0.0725 C 0 0 0 0 0 0 -4.6076 0.1051 0.0676 C 0 0 0 0 0 0 -3.7993 -1.0439 0.0567 C 0 0 0 0 0 0 -2.4002 -0.9377 -0.0896 C 0 0 0 0 0 0 -1.5842 -2.2226 -0.0939 C 0 0 0 0 0 0 -0.1360 -2.0396 -0.5612 C 0 0 0 0 0 0 0.4849 -0.7939 0.0812 C 0 0 1 0 0 0 1.9829 -0.6266 -0.2381 C 0 0 2 0 0 0 2.9532 -1.7748 0.0496 C 0 0 0 0 0 0 4.3383 -1.0964 0.0972 C 0 0 0 0 0 0 4.0906 0.4305 0.0722 C 0 0 1 0 0 0 4.3257 0.9043 -1.2402 O 0 0 0 0 0 0 -5.9579 -0.0202 0.2091 O 0 0 0 0 0 0 1.5118 0.5170 2.4077 H 0 0 0 0 0 0 3.0150 -0.3714 2.4287 H 0 0 0 0 0 0 3.0297 1.3775 2.4703 H 0 0 0 0 0 0 2.0544 2.0053 -1.0794 H 0 0 0 0 0 0 2.2816 2.7419 0.4802 H 0 0 0 0 0 0 -0.0925 2.6507 -0.2485 H 0 0 0 0 0 0 0.1087 1.8263 1.2694 H 0 0 0 0 0 0 -0.1360 0.5444 -1.4768 H 0 0 0 0 0 0 -2.2094 2.4764 -0.3370 H 0 0 0 0 0 0 -4.6240 2.2671 -0.0753 H 0 0 0 0 0 0 -4.2607 -2.0151 0.1604 H 0 0 0 0 0 0 -1.5884 -2.6150 0.9237 H 0 0 0 0 0 0 -2.0805 -2.9685 -0.7160 H 0 0 0 0 0 0 -0.1126 -1.9338 -1.6467 H 0 0 0 0 0 0 0.4365 -2.9364 -0.3246 H 0 0 0 0 0 0 0.3585 -0.8994 1.1583 H 0 0 0 0 0 0 2.0501 -0.4488 -1.3143 H 0 0 0 0 0 0 2.7223 -2.2437 1.0066 H 0 0 0 0 0 0 2.9042 -2.5482 -0.7174 H 0 0 0 0 0 0 4.8492 -1.3820 1.0176 H 0 0 0 0 0 0 4.9715 -1.4246 -0.7281 H 0 0 0 0 0 0 4.7593 0.9625 0.7514 H 0 0 0 0 0 0 5.2426 0.7997 -1.4428 H 0 0 0 0 0 0 -6.4142 0.8060 0.1999 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 15 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 M END > er_agonist_clustered_3D_MM.sdf > ZINC03815415 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_18_15_3_1 > 5_S_6_14_4_28 > 14_R_15_5_13_36 > 15_S_2_14_16_37 > 18_R_19_2_17_42 > 31.0824 > 9.6395e-05 > 1 $$$$ ZINC03815416 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 2.5328 -0.6616 -1.8636 C 0 0 0 0 0 0 2.5970 -0.5743 -0.3153 C 0 0 2 0 0 0 1.9151 -1.7952 0.3300 C 0 0 0 0 0 0 0.3788 -1.7451 0.1233 C 0 0 0 0 0 0 -0.2640 -0.3957 0.5616 C 0 0 2 0 0 0 -1.7813 -0.3036 0.3486 C 0 0 0 0 0 0 -2.5968 -1.4563 0.4504 C 0 0 0 0 0 0 -3.9915 -1.3745 0.2800 C 0 0 0 0 0 0 -4.5947 -0.1331 0.0131 C 0 0 0 0 0 0 -3.8006 1.0223 -0.0773 C 0 0 0 0 0 0 -2.4023 0.9495 0.0938 C 0 0 0 0 0 0 -1.6026 2.2401 -0.0212 C 0 0 0 0 0 0 -0.1517 2.1228 0.4600 C 0 0 0 0 0 0 0.4821 0.8235 -0.0495 C 0 0 1 0 0 0 1.9768 0.6951 0.2932 C 0 0 2 0 0 0 2.9645 1.8220 -0.0433 C 0 0 0 0 0 0 4.3476 1.1612 0.1418 C 0 0 0 0 0 0 4.0554 -0.3346 0.0654 C 0 0 0 0 0 0 4.8824 -1.2188 0.2726 O 0 0 0 0 0 0 -5.9444 -0.0393 -0.1550 O 0 0 0 0 0 0 3.0218 0.1826 -2.3502 H 0 0 0 0 0 0 3.0365 -1.5630 -2.2157 H 0 0 0 0 0 0 1.5153 -0.7037 -2.2473 H 0 0 0 0 0 0 2.3201 -2.7192 -0.0852 H 0 0 0 0 0 0 2.1390 -1.8251 1.3977 H 0 0 0 0 0 0 0.1368 -1.9384 -0.9218 H 0 0 0 0 0 0 -0.0471 -2.5729 0.6880 H 0 0 0 0 0 0 -0.1430 -0.3393 1.6447 H 0 0 0 0 0 0 -2.1737 -2.4236 0.6673 H 0 0 0 0 0 0 -4.5868 -2.2716 0.3603 H 0 0 0 0 0 0 -4.2729 1.9726 -0.2798 H 0 0 0 0 0 0 -1.6115 2.5353 -1.0713 H 0 0 0 0 0 0 -2.1103 3.0344 0.5276 H 0 0 0 0 0 0 0.4102 2.9964 0.1292 H 0 0 0 0 0 0 -0.1280 2.1325 1.5505 H 0 0 0 0 0 0 0.3577 0.8154 -1.1321 H 0 0 0 0 0 0 2.0177 0.6021 1.3827 H 0 0 0 0 0 0 2.8340 2.1646 -1.0704 H 0 0 0 0 0 0 2.8387 2.6839 0.6126 H 0 0 0 0 0 0 4.7702 1.3874 1.1205 H 0 0 0 0 0 0 5.0586 1.4636 -0.6267 H 0 0 0 0 0 0 -6.3919 -0.8669 -0.0769 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 15 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 20 42 1 0 0 0 M END > er_agonist_clustered_3D_MM.sdf > ZINC03815416 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_18_15_3_1 > 5_S_6_14_4_28 > 14_R_15_5_13_36 > 15_S_2_14_16_37 > 30.7966 > 8.91186e-05 > 1 $$$$ ZINC03815431 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 2.4183 1.0694 1.8354 C 0 0 0 0 0 0 2.5065 0.9843 0.2853 C 0 0 2 0 0 0 1.6853 2.1214 -0.3528 C 0 0 0 0 0 0 0.1646 1.9233 -0.1304 C 0 0 0 0 0 0 -0.3438 0.5188 -0.5656 C 0 0 2 0 0 0 -1.8443 0.2789 -0.3480 C 0 0 0 0 0 0 -2.7701 1.3440 -0.4594 C 0 0 0 0 0 0 -4.1496 1.1264 -0.2845 C 0 0 0 0 0 0 -4.6265 -0.1659 -0.0036 C 0 0 0 0 0 0 -3.7218 -1.2360 0.0960 C 0 0 0 0 0 0 -2.3379 -1.0269 -0.0795 C 0 0 0 0 0 0 -1.4140 -2.2306 0.0449 C 0 0 0 0 0 0 0.0152 -1.9749 -0.4472 C 0 0 0 0 0 0 0.5211 -0.6154 0.0487 C 0 0 1 0 0 0 1.9965 -0.3497 -0.3011 C 0 0 2 0 0 0 3.0678 -1.3864 0.0592 C 0 0 0 0 0 0 4.3323 -0.5430 -0.0370 C 0 0 0 0 0 0 5.4719 -0.9993 -0.0544 O 0 0 0 0 0 0 3.9947 0.9443 -0.1155 C 0 0 0 0 0 0 -5.9600 -0.3910 0.1691 O 0 0 0 0 0 0 1.3971 1.0477 2.2116 H 0 0 0 0 0 0 2.9498 0.2573 2.3318 H 0 0 0 0 0 0 2.8596 1.9998 2.1944 H 0 0 0 0 0 0 1.8816 2.1598 -1.4255 H 0 0 0 0 0 0 1.9987 3.0880 0.0439 H 0 0 0 0 0 0 -0.0909 2.0956 0.9149 H 0 0 0 0 0 0 -0.3442 2.7038 -0.6938 H 0 0 0 0 0 0 -0.2194 0.4705 -1.6487 H 0 0 0 0 0 0 -2.4452 2.3461 -0.6874 H 0 0 0 0 0 0 -4.8311 1.9592 -0.3723 H 0 0 0 0 0 0 -4.0973 -2.2264 0.3091 H 0 0 0 0 0 0 -1.3879 -2.5133 1.0981 H 0 0 0 0 0 0 -1.8431 -3.0775 -0.4922 H 0 0 0 0 0 0 0.6625 -2.7866 -0.1147 H 0 0 0 0 0 0 0.0328 -1.9909 -1.5378 H 0 0 0 0 0 0 0.4011 -0.6110 1.1318 H 0 0 0 0 0 0 2.0329 -0.2725 -1.3914 H 0 0 0 0 0 0 2.9515 -1.7636 1.0748 H 0 0 0 0 0 0 3.0924 -2.2253 -0.6360 H 0 0 0 0 0 0 4.1479 1.2833 -1.1400 H 0 0 0 0 0 0 4.6306 1.5339 0.5449 H 0 0 0 0 0 0 -6.4878 0.3870 0.0842 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 15 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 M END > er_agonist_clustered_3D_MM.sdf > ZINC03815431 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_15_19_3_1 > 5_S_6_14_4_28 > 14_S_5_15_13_36 > 15_S_2_14_16_37 > 24.6063 > 0.000148227 > 1 $$$$ ZINC03814361 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.0302 0.5405 2.2481 C 0 0 0 0 0 0 -1.5668 -0.0566 0.8933 C 0 0 1 0 0 0 -2.2769 -1.4334 0.7120 C 0 0 0 0 0 0 -3.8103 -1.3638 0.5816 C 0 0 0 0 0 0 -4.2327 -0.3602 -0.4830 C 0 0 0 0 0 0 -5.1115 -0.6183 -1.3011 O 0 0 0 0 0 0 -3.5408 0.9972 -0.4511 C 0 0 0 0 0 0 -2.0107 0.8635 -0.2878 C 0 0 1 0 0 0 -1.3575 2.2606 -0.2370 C 0 0 0 0 0 0 0.1144 2.2369 0.2050 C 0 0 0 0 0 0 0.7574 0.8469 0.0267 C 0 0 2 0 0 0 0.0156 -0.1806 0.9292 C 0 0 2 0 0 0 0.5961 -1.5780 0.6310 C 0 0 0 0 0 0 2.1011 -1.6419 0.9287 C 0 0 0 0 0 0 2.9621 -0.5328 0.2678 C 0 0 2 0 0 0 2.2900 0.8680 0.2997 C 0 0 1 0 0 0 3.0660 1.6339 -0.7890 C 0 0 0 0 0 0 3.3289 0.6149 -1.9001 C 0 0 0 0 0 0 3.3283 -0.7686 -1.2278 C 0 0 2 0 0 0 2.4247 -1.6091 -1.9151 O 0 0 0 0 0 0 4.2861 -0.4827 1.0692 C 0 0 0 0 0 0 -3.1041 0.7145 2.2908 H 0 0 0 0 0 0 -1.5500 1.4951 2.4598 H 0 0 0 0 0 0 -1.7839 -0.1275 3.0742 H 0 0 0 0 0 0 -1.9016 -1.9299 -0.1838 H 0 0 0 0 0 0 -2.0449 -2.0919 1.5489 H 0 0 0 0 0 0 -4.2665 -1.0765 1.5280 H 0 0 0 0 0 0 -4.2111 -2.3441 0.3236 H 0 0 0 0 0 0 -3.9680 1.5798 0.3641 H 0 0 0 0 0 0 -3.7749 1.5283 -1.3738 H 0 0 0 0 0 0 -1.6570 0.3842 -1.2032 H 0 0 0 0 0 0 -1.4295 2.7120 -1.2276 H 0 0 0 0 0 0 -1.9141 2.9207 0.4294 H 0 0 0 0 0 0 0.6470 3.0115 -0.3428 H 0 0 0 0 0 0 0.1861 2.5255 1.2541 H 0 0 0 0 0 0 0.6215 0.5425 -1.0123 H 0 0 0 0 0 0 0.3257 0.0385 1.9523 H 0 0 0 0 0 0 0.1243 -2.3409 1.2478 H 0 0 0 0 0 0 0.4005 -1.8533 -0.4048 H 0 0 0 0 0 0 2.2113 -1.5822 2.0121 H 0 0 0 0 0 0 2.4864 -2.6234 0.6498 H 0 0 0 0 0 0 2.4454 1.3372 1.2724 H 0 0 0 0 0 0 4.0155 1.9838 -0.3839 H 0 0 0 0 0 0 2.5593 2.5176 -1.1707 H 0 0 0 0 0 0 4.2689 0.8197 -2.4135 H 0 0 0 0 0 0 2.5343 0.6901 -2.6442 H 0 0 0 0 0 0 4.3139 -1.2298 -1.3141 H 0 0 0 0 0 0 2.7326 -1.7290 -2.8000 H 0 0 0 0 0 0 4.7707 -1.4597 1.0852 H 0 0 0 0 0 0 5.0044 0.2199 0.6479 H 0 0 0 0 0 0 4.1168 -0.1891 2.1056 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 M END > er_agonist_clustered_3D_MM.sdf > ZINC03814361 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_12_8_3_1 > 8_R_2_7_9_31 > 11_R_16_12_10_36 > 12_S_2_11_13_37 > 15_R_19_16_14_21 > 16_S_15_11_17_42 > 19_S_20_15_18_47 > 47.8192 > 0.000110213 > 1 $$$$ ZINC03814410 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.8008 -0.6113 -1.7455 C 0 0 0 0 0 0 2.8668 -0.5505 -0.1919 C 0 0 2 0 0 0 2.2330 -1.8170 0.4137 C 0 0 0 0 0 0 0.7016 -1.8557 0.1850 C 0 0 0 0 0 0 -0.0198 -0.5639 0.6654 C 0 0 2 0 0 0 -1.5409 -0.5578 0.4545 C 0 0 0 0 0 0 -2.2821 -1.7624 0.5393 C 0 0 0 0 0 0 -3.6770 -1.7700 0.3536 C 0 0 0 0 0 0 -4.3498 -0.5682 0.0886 C 0 0 0 0 0 0 -3.6391 0.6418 0.0426 C 0 0 0 0 0 0 -2.2376 0.6614 0.2213 C 0 0 0 0 0 0 -1.5107 2.0007 0.1502 C 0 0 0 0 0 0 -0.0533 1.9556 0.6233 C 0 0 0 0 0 0 0.6537 0.7080 0.0834 C 0 0 1 0 0 0 2.1569 0.6700 0.4171 C 0 0 2 0 0 0 3.0526 1.8556 0.0433 C 0 0 0 0 0 0 4.4785 1.2662 0.0562 C 0 0 0 0 0 0 4.3087 -0.2532 0.2676 C 0 0 2 0 0 0 5.2877 -1.0019 -0.4222 O 0 0 0 0 0 0 -4.3503 1.7906 -0.1479 O 0 0 0 0 0 0 -5.6909 -0.5565 -0.1556 O 0 0 0 0 0 0 3.3405 -1.4823 -2.1183 H 0 0 0 0 0 0 1.7872 -0.6896 -2.1319 H 0 0 0 0 0 0 3.2548 0.2596 -2.2162 H 0 0 0 0 0 0 2.7020 -2.7078 -0.0062 H 0 0 0 0 0 0 2.4309 -1.8523 1.4857 H 0 0 0 0 0 0 0.3232 -2.7275 0.7158 H 0 0 0 0 0 0 0.4820 -2.0271 -0.8687 H 0 0 0 0 0 0 0.1034 -0.5290 1.7491 H 0 0 0 0 0 0 -1.8002 -2.7045 0.7450 H 0 0 0 0 0 0 -4.2262 -2.6987 0.4014 H 0 0 0 0 0 0 -1.5462 2.3314 -0.8884 H 0 0 0 0 0 0 -2.0577 2.7463 0.7284 H 0 0 0 0 0 0 -0.0253 1.9415 1.7136 H 0 0 0 0 0 0 0.4553 2.8679 0.3118 H 0 0 0 0 0 0 0.5266 0.7168 -0.9989 H 0 0 0 0 0 0 2.2239 0.5872 1.5047 H 0 0 0 0 0 0 2.9447 2.6855 0.7423 H 0 0 0 0 0 0 2.8032 2.2272 -0.9514 H 0 0 0 0 0 0 5.0909 1.7059 0.8440 H 0 0 0 0 0 0 4.9677 1.4818 -0.8949 H 0 0 0 0 0 0 4.4017 -0.4722 1.3334 H 0 0 0 0 0 0 6.1391 -0.7859 -0.0745 H 0 0 0 0 0 0 -5.1970 1.7061 0.2658 H 0 0 0 0 0 0 -5.8860 0.0632 -0.8435 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 15 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 M END > er_agonist_clustered_3D_MM.sdf > ZINC03814410 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_18_15_3_1 > 5_S_6_14_4_29 > 14_R_15_5_13_36 > 15_S_2_14_16_37 > 18_S_19_2_17_42 > 18.4049 > 0.000131953 > 1 $$$$ ZINC03814412 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.7130 0.6199 1.7326 C 0 0 0 0 0 0 -1.6503 0.3922 0.1968 C 0 0 2 0 0 0 -2.4773 1.5055 -0.5075 C 0 0 0 0 0 0 -3.9930 1.4166 -0.2418 C 0 0 0 0 0 0 -4.5503 0.0372 -0.6174 C 0 0 1 0 0 0 -3.7758 -1.0855 0.0868 C 0 0 0 0 0 0 -2.2675 -0.9823 -0.2169 C 0 0 2 0 0 0 -1.4752 -2.1753 0.3457 C 0 0 0 0 0 0 -0.0195 -2.1341 -0.1356 C 0 0 0 0 0 0 0.6644 -0.8010 0.2215 C 0 0 2 0 0 0 -0.1658 0.4129 -0.3094 C 0 0 2 0 0 0 0.5774 1.7642 -0.0877 C 0 0 0 0 0 0 2.0390 1.7500 -0.5928 C 0 0 0 0 0 0 2.8277 0.5718 0.0076 C 0 0 1 0 0 0 2.0889 -0.7232 -0.3635 C 0 0 1 0 0 0 3.0956 -1.8367 -0.0557 C 0 0 0 0 0 0 4.4668 -1.1999 -0.3623 C 0 0 0 0 0 0 4.1861 0.2870 -0.6646 C 0 0 2 0 0 0 5.2273 1.1295 -0.2153 O 0 0 0 0 0 0 3.0179 0.7713 1.5391 C 0 0 0 0 0 0 -5.9090 -0.0385 -0.2478 O 0 0 0 0 0 0 -1.3682 1.6163 2.0054 H 0 0 0 0 0 0 -2.7231 0.5327 2.1276 H 0 0 0 0 0 0 -1.1076 -0.0901 2.2918 H 0 0 0 0 0 0 -2.1360 2.4920 -0.1945 H 0 0 0 0 0 0 -2.3103 1.4576 -1.5845 H 0 0 0 0 0 0 -4.1994 1.6291 0.8075 H 0 0 0 0 0 0 -4.5049 2.1938 -0.8100 H 0 0 0 0 0 0 -4.4791 -0.1012 -1.6978 H 0 0 0 0 0 0 -3.9562 -1.0588 1.1613 H 0 0 0 0 0 0 -4.1558 -2.0492 -0.2542 H 0 0 0 0 0 0 -2.1852 -1.0565 -1.3030 H 0 0 0 0 0 0 -1.5143 -2.1856 1.4350 H 0 0 0 0 0 0 -1.9315 -3.1109 0.0202 H 0 0 0 0 0 0 0.0081 -2.2857 -1.2154 H 0 0 0 0 0 0 0.5285 -2.9677 0.3049 H 0 0 0 0 0 0 0.7360 -0.7554 1.3062 H 0 0 0 0 0 0 -0.2124 0.2901 -1.3930 H 0 0 0 0 0 0 0.0574 2.5704 -0.6030 H 0 0 0 0 0 0 0.5680 2.0360 0.9660 H 0 0 0 0 0 0 2.5329 2.6921 -0.3513 H 0 0 0 0 0 0 2.0387 1.6819 -1.6812 H 0 0 0 0 0 0 1.9688 -0.7340 -1.4496 H 0 0 0 0 0 0 3.0374 -2.1268 0.9941 H 0 0 0 0 0 0 2.9132 -2.7291 -0.6551 H 0 0 0 0 0 0 4.9589 -1.6856 -1.2054 H 0 0 0 0 0 0 5.1197 -1.3119 0.5046 H 0 0 0 0 0 0 4.0887 0.4132 -1.7449 H 0 0 0 0 0 0 6.0183 0.9139 -0.6844 H 0 0 0 0 0 0 3.5498 1.7013 1.7414 H 0 0 0 0 0 0 2.0795 0.8248 2.0864 H 0 0 0 0 0 0 3.6040 -0.0269 1.9921 H 0 0 0 0 0 0 -6.3968 0.6091 -0.7339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 M END > er_agonist_clustered_3D_MM.sdf > ZINC03814412 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_11_7_3_1 > 5_S_21_6_4_29 > 7_S_2_6_8_32 > 10_R_15_11_9_37 > 11_S_2_10_12_38 > 14_S_18_15_13_20 > 15_S_14_10_16_43 > 18_S_19_14_17_48 > 38.4297 > 0.000101761 > 1 $$$$ ZINC03815439 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.3368 1.3282 1.9642 C 0 0 0 0 0 0 -0.3486 0.6004 0.5957 C 0 0 1 0 0 0 0.2774 1.5363 -0.4876 C 0 0 0 0 0 0 1.8101 1.7427 -0.3940 C 0 0 0 0 0 0 2.5648 0.4029 -0.4199 C 0 0 2 0 0 0 2.0089 -0.4611 0.7224 C 0 0 1 0 0 0 0.4815 -0.7314 0.7261 C 0 0 2 0 0 0 0.0094 -1.8474 -0.2215 C 0 0 0 0 0 0 -1.4515 -2.1872 0.0501 C 0 0 0 0 0 0 -2.3356 -0.9608 -0.0336 C 0 0 0 0 0 0 -1.8243 0.3425 0.2118 C 0 0 0 0 0 0 -2.7130 1.4400 0.0944 C 0 0 0 0 0 0 -4.0662 1.2549 -0.2443 C 0 0 0 0 0 0 -4.5591 -0.0407 -0.4743 C 0 0 0 0 0 0 -3.6942 -1.1423 -0.3687 C 0 0 0 0 0 0 -5.8680 -0.2377 -0.8011 O 0 0 0 0 0 0 3.0160 -1.6038 0.8935 C 0 0 0 0 0 0 4.3676 -0.9546 0.5280 C 0 0 0 0 0 0 4.0387 0.4737 0.0422 C 0 0 1 0 0 0 4.9366 0.9185 -0.9533 O 0 0 0 0 0 0 2.4897 -0.2402 -1.8333 C 0 0 0 0 0 0 -0.8298 0.7272 2.7291 H 0 0 0 0 0 0 0.6680 1.5449 2.3205 H 0 0 0 0 0 0 -0.8559 2.2850 1.9275 H 0 0 0 0 0 0 0.0321 1.1424 -1.4733 H 0 0 0 0 0 0 -0.1969 2.5169 -0.4583 H 0 0 0 0 0 0 2.0448 2.2898 0.5190 H 0 0 0 0 0 0 2.1543 2.3751 -1.2133 H 0 0 0 0 0 0 2.1591 0.1228 1.6315 H 0 0 0 0 0 0 0.2661 -1.1350 1.7170 H 0 0 0 0 0 0 0.0969 -1.5469 -1.2611 H 0 0 0 0 0 0 0.6088 -2.7482 -0.1008 H 0 0 0 0 0 0 -1.5624 -2.6262 1.0422 H 0 0 0 0 0 0 -1.7917 -2.9369 -0.6656 H 0 0 0 0 0 0 -2.3636 2.4466 0.2644 H 0 0 0 0 0 0 -4.7138 2.1151 -0.3233 H 0 0 0 0 0 0 -4.0807 -2.1346 -0.5506 H 0 0 0 0 0 0 -6.3658 0.5624 -0.8566 H 0 0 0 0 0 0 3.0095 -2.0043 1.9077 H 0 0 0 0 0 0 2.8087 -2.4273 0.2110 H 0 0 0 0 0 0 5.0514 -0.9352 1.3772 H 0 0 0 0 0 0 4.8454 -1.5369 -0.2614 H 0 0 0 0 0 0 4.1199 1.1574 0.8899 H 0 0 0 0 0 0 5.8059 0.9579 -0.5857 H 0 0 0 0 0 0 1.4825 -0.3044 -2.2300 H 0 0 0 0 0 0 3.0436 0.3564 -2.5583 H 0 0 0 0 0 0 2.9168 -1.2416 -1.8591 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 19 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 M END > er_agonist_clustered_3D_MM.sdf > ZINC03815439 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_11_7_3_1 > 5_R_19_6_4_21 > 6_R_5_7_17_29 > 7_S_2_6_8_30 > 19_R_20_5_18_43 > 33.939 > 8.44088e-05 > 1 $$$$ ZINC03807917 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.9605 -0.7676 -1.6506 C 0 0 0 0 0 0 2.8356 -0.5235 -0.1231 C 0 0 2 0 0 0 2.1217 -1.6933 0.5768 C 0 0 0 0 0 0 0.6406 -1.7575 0.1349 C 0 0 0 0 0 0 -0.1370 -0.4106 0.2918 C 0 0 1 0 0 0 0.6512 0.8149 -0.2612 C 0 0 2 0 0 0 2.0989 0.7663 0.2638 C 0 0 2 0 0 0 3.0807 1.9019 -0.0603 C 0 0 0 0 0 0 4.4514 1.3320 0.3620 C 0 0 0 0 0 0 4.2265 -0.1765 0.4010 C 0 0 0 0 0 0 5.0561 -0.9948 0.7896 O 0 0 0 0 0 0 -0.0342 2.1256 0.1623 C 0 0 0 0 0 0 -1.5374 2.0745 0.0069 C 0 0 0 0 0 0 -2.2537 0.9499 -0.1788 C 0 0 0 0 0 0 -1.6195 -0.4544 -0.2304 C 0 0 2 0 0 0 -2.4363 -1.4174 0.6800 C 0 0 0 0 0 0 -3.9564 -1.3667 0.4560 C 0 0 0 0 0 0 -4.4800 0.0614 0.6254 C 0 0 1 0 0 0 -3.7682 1.0149 -0.3411 C 0 0 0 0 0 0 -5.8673 0.0752 0.3694 O 0 0 0 0 0 0 -1.6797 -0.9569 -1.6947 C 0 0 0 0 0 0 1.9966 -0.8256 -2.1524 H 0 0 0 0 0 0 3.5300 0.0155 -2.1522 H 0 0 0 0 0 0 3.4769 -1.7082 -1.8461 H 0 0 0 0 0 0 2.1799 -1.5785 1.6605 H 0 0 0 0 0 0 2.6233 -2.6347 0.3481 H 0 0 0 0 0 0 0.1487 -2.5426 0.7080 H 0 0 0 0 0 0 0.6166 -2.0945 -0.8990 H 0 0 0 0 0 0 -0.1943 -0.2416 1.3689 H 0 0 0 0 0 0 0.6591 0.7809 -1.3497 H 0 0 0 0 0 0 2.0069 0.7764 1.3541 H 0 0 0 0 0 0 2.8392 2.8171 0.4808 H 0 0 0 0 0 0 3.0713 2.1338 -1.1259 H 0 0 0 0 0 0 4.7349 1.6711 1.3581 H 0 0 0 0 0 0 5.2442 1.5945 -0.3381 H 0 0 0 0 0 0 0.1793 2.3563 1.2067 H 0 0 0 0 0 0 0.3532 2.9548 -0.4305 H 0 0 0 0 0 0 -2.0423 3.0283 0.0569 H 0 0 0 0 0 0 -2.1029 -2.4461 0.5455 H 0 0 0 0 0 0 -2.2465 -1.1779 1.7271 H 0 0 0 0 0 0 -4.2041 -1.7441 -0.5366 H 0 0 0 0 0 0 -4.4538 -2.0303 1.1644 H 0 0 0 0 0 0 -4.3137 0.3889 1.6534 H 0 0 0 0 0 0 -4.1184 2.0357 -0.1854 H 0 0 0 0 0 0 -4.0210 0.7626 -1.3711 H 0 0 0 0 0 0 -6.2084 0.9354 0.5634 H 0 0 0 0 0 0 -1.0400 -0.3680 -2.3510 H 0 0 0 0 0 0 -1.3788 -1.9996 -1.7856 H 0 0 0 0 0 0 -2.6851 -0.9028 -2.1092 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 M END > er_agonist_clustered_3D_MM.sdf > ZINC03807917 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_10_7_3_1 > 5_S_15_6_4_29 > 6_R_7_5_12_30 > 7_S_2_6_8_31 > 15_R_14_5_16_21 > 18_S_20_19_17_43 > 33.5326 > 0.000109703 > 1 $$$$ ZINC03815418 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.2352 1.0677 -1.7508 C 0 0 0 0 0 0 -2.2766 0.8237 -0.2139 C 0 0 2 0 0 0 -1.4956 1.9336 0.5163 C 0 0 0 0 0 0 0.0265 1.8360 0.2463 C 0 0 0 0 0 0 0.6082 0.4259 0.5489 C 0 0 2 0 0 0 2.1160 0.2811 0.2988 C 0 0 0 0 0 0 2.9908 1.3746 0.5055 C 0 0 0 0 0 0 4.3770 1.2426 0.3008 C 0 0 0 0 0 0 4.9123 0.0080 -0.1060 C 0 0 0 0 0 0 4.0590 -1.0909 -0.3013 C 0 0 0 0 0 0 2.6688 -0.9674 -0.0969 C 0 0 0 0 0 0 1.8022 -2.1972 -0.3293 C 0 0 0 0 0 0 0.3696 -2.0606 0.1986 C 0 0 0 0 0 0 -0.2095 -0.6872 -0.1607 C 0 0 1 0 0 0 -1.6931 -0.5310 0.2234 C 0 0 2 0 0 0 -2.7204 -1.5658 -0.2511 C 0 0 0 0 0 0 -4.0734 -0.8300 -0.1386 C 0 0 2 0 0 0 -3.7300 0.6229 0.2612 C 0 0 2 0 0 0 -4.6514 1.5249 -0.3076 O 0 0 0 0 0 0 -4.9000 -1.4043 0.8518 O 0 0 0 0 0 0 6.2530 -0.1338 -0.3087 O 0 0 0 0 0 0 -2.7814 0.3104 -2.3109 H 0 0 0 0 0 0 -2.6914 2.0269 -1.9979 H 0 0 0 0 0 0 -1.2258 1.0950 -2.1554 H 0 0 0 0 0 0 -1.8720 2.9138 0.2204 H 0 0 0 0 0 0 -1.6683 1.8600 1.5908 H 0 0 0 0 0 0 0.2462 2.1092 -0.7856 H 0 0 0 0 0 0 0.5085 2.5908 0.8653 H 0 0 0 0 0 0 0.4982 0.2732 1.6239 H 0 0 0 0 0 0 2.6204 2.3331 0.8309 H 0 0 0 0 0 0 5.0182 2.0959 0.4634 H 0 0 0 0 0 0 4.4792 -2.0368 -0.6109 H 0 0 0 0 0 0 2.2790 -3.0698 0.1190 H 0 0 0 0 0 0 1.7751 -2.3774 -1.4048 H 0 0 0 0 0 0 0.3679 -2.1798 1.2829 H 0 0 0 0 0 0 -0.2417 -2.8684 -0.2035 H 0 0 0 0 0 0 -0.1044 -0.5732 -1.2394 H 0 0 0 0 0 0 -1.7308 -0.5724 1.3150 H 0 0 0 0 0 0 -2.6781 -2.4790 0.3434 H 0 0 0 0 0 0 -2.5267 -1.8405 -1.2887 H 0 0 0 0 0 0 -4.5836 -0.8628 -1.1034 H 0 0 0 0 0 0 -3.7701 0.7280 1.3479 H 0 0 0 0 0 0 -5.5032 1.2814 0.0256 H 0 0 0 0 0 0 -5.1429 -2.2752 0.5751 H 0 0 0 0 0 0 6.7421 0.6589 -0.1554 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 15 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 M END > er_agonist_clustered_3D_MM.sdf > ZINC03815418 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_18_15_3_1 > 5_S_6_14_4_29 > 14_R_15_5_13_37 > 15_S_2_14_16_38 > 17_R_20_18_16_41 > 18_R_19_17_2_42 > 33.6213 > 9.41881e-05 > 1 $$$$ ZINC03815419 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.8159 0.7008 1.7419 C 0 0 0 0 0 0 2.8011 0.6415 0.1867 C 0 0 2 0 0 0 1.9665 1.8068 -0.3777 C 0 0 0 0 0 0 0.4595 1.6367 -0.0625 C 0 0 0 0 0 0 -0.1027 0.2562 -0.5069 C 0 0 2 0 0 0 -1.5958 0.0411 -0.2191 C 0 0 0 0 0 0 -2.5026 1.1294 -0.2619 C 0 0 0 0 0 0 -3.8748 0.9279 -0.0218 C 0 0 0 0 0 0 -4.3559 -0.3583 0.2526 C 0 0 0 0 0 0 -3.4790 -1.4531 0.2866 C 0 0 0 0 0 0 -2.1014 -1.2629 0.0465 C 0 0 0 0 0 0 -1.1958 -2.4855 0.0999 C 0 0 0 0 0 0 0.2094 -2.2467 -0.4632 C 0 0 0 0 0 0 0.7694 -0.9092 0.0342 C 0 0 1 0 0 0 2.2320 -0.6680 -0.3843 C 0 0 2 0 0 0 3.3014 -1.7176 -0.0644 C 0 0 0 0 0 0 4.6300 -0.9383 -0.1563 C 0 0 0 0 0 0 4.2417 0.5422 -0.3549 C 0 0 2 0 0 0 5.1454 1.4227 0.2796 O 0 0 0 0 0 0 -5.6884 -0.4960 0.4763 O 0 0 0 0 0 0 -4.7684 1.9619 -0.0515 O 0 0 0 0 0 0 3.4106 -0.0976 2.1836 H 0 0 0 0 0 0 3.2521 1.6390 2.0857 H 0 0 0 0 0 0 1.8249 0.6421 2.1861 H 0 0 0 0 0 0 2.3326 2.7551 0.0179 H 0 0 0 0 0 0 2.0971 1.8638 -1.4590 H 0 0 0 0 0 0 0.2784 1.7803 1.0026 H 0 0 0 0 0 0 -0.0630 2.4466 -0.5684 H 0 0 0 0 0 0 -0.0326 0.2330 -1.5957 H 0 0 0 0 0 0 -2.1582 2.1251 -0.4857 H 0 0 0 0 0 0 -3.8690 -2.4380 0.4976 H 0 0 0 0 0 0 -1.1188 -2.7883 1.1451 H 0 0 0 0 0 0 -1.6689 -3.3144 -0.4281 H 0 0 0 0 0 0 0.8566 -3.0776 -0.1824 H 0 0 0 0 0 0 0.1694 -2.2386 -1.5532 H 0 0 0 0 0 0 0.7066 -0.9269 1.1220 H 0 0 0 0 0 0 2.2257 -0.5830 -1.4737 H 0 0 0 0 0 0 3.1620 -2.1147 0.9419 H 0 0 0 0 0 0 3.2694 -2.5582 -0.7582 H 0 0 0 0 0 0 5.1968 -1.0792 0.7653 H 0 0 0 0 0 0 5.2520 -1.2944 -0.9782 H 0 0 0 0 0 0 4.2434 0.7655 -1.4238 H 0 0 0 0 0 0 5.9990 1.3197 -0.1120 H 0 0 0 0 0 0 -6.0416 0.3824 0.3932 H 0 0 0 0 0 0 -4.3583 2.7939 -0.2303 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 15 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 M END > er_agonist_clustered_3D_MM.sdf > ZINC03815419 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_18_15_3_1 > 5_S_6_14_4_29 > 14_R_15_5_13_36 > 15_S_2_14_16_37 > 18_S_19_2_17_42 > 16.3543 > 0.000113542 > 1 $$$$ ZINC03815421 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -4.1058 -0.4743 -1.6524 C 0 0 0 0 0 0 -3.0328 -0.4731 -0.5358 C 0 0 1 0 0 0 -2.1356 -1.7071 -0.8061 C 0 0 0 0 0 0 -0.7806 -1.6781 -0.0952 C 0 0 0 0 0 0 0.0201 -0.4008 -0.4241 C 0 0 1 0 0 0 -0.7995 0.8433 -0.0034 C 0 0 2 0 0 0 -2.2469 0.8663 -0.5899 C 0 0 2 0 0 0 -3.1508 1.8252 0.2038 C 0 0 0 0 0 0 -3.6813 0.9858 1.3665 C 0 0 0 0 0 0 -3.7843 -0.4511 0.8316 C 0 0 2 0 0 0 -3.2829 -1.3506 1.7977 O 0 0 0 0 0 0 -0.0625 2.1392 -0.4104 C 0 0 0 0 0 0 1.4304 2.0880 -0.1888 C 0 0 0 0 0 0 2.1307 0.9718 0.0733 C 0 0 0 0 0 0 1.4832 -0.4209 0.1608 C 0 0 2 0 0 0 2.3309 -1.4281 -0.6716 C 0 0 0 0 0 0 3.8412 -1.3773 -0.3879 C 0 0 0 0 0 0 4.3817 0.0387 -0.5985 C 0 0 1 0 0 0 3.6377 1.0369 0.2956 C 0 0 0 0 0 0 5.7582 0.0577 -0.2889 O 0 0 0 0 0 0 1.4843 -0.8536 1.6491 C 0 0 0 0 0 0 -3.6576 -0.3773 -2.6418 H 0 0 0 0 0 0 -4.6754 -1.4044 -1.6462 H 0 0 0 0 0 0 -4.8216 0.3399 -1.5423 H 0 0 0 0 0 0 -2.6703 -2.6188 -0.5364 H 0 0 0 0 0 0 -1.9363 -1.7869 -1.8752 H 0 0 0 0 0 0 -0.2265 -2.5695 -0.3840 H 0 0 0 0 0 0 -0.9405 -1.7592 0.9782 H 0 0 0 0 0 0 0.1050 -0.3468 -1.5107 H 0 0 0 0 0 0 -0.8693 0.8181 1.0841 H 0 0 0 0 0 0 -2.1761 1.1936 -1.6281 H 0 0 0 0 0 0 -2.6456 2.7261 0.5489 H 0 0 0 0 0 0 -3.9814 2.1553 -0.4202 H 0 0 0 0 0 0 -2.9699 1.0400 2.1920 H 0 0 0 0 0 0 -4.6356 1.3602 1.7381 H 0 0 0 0 0 0 -4.8355 -0.7084 0.6888 H 0 0 0 0 0 0 -3.8144 -1.2900 2.5759 H 0 0 0 0 0 0 -0.2178 2.3573 -1.4674 H 0 0 0 0 0 0 -0.4546 2.9893 0.1467 H 0 0 0 0 0 0 1.9423 3.0367 -0.2575 H 0 0 0 0 0 0 1.9858 -2.4485 -0.5090 H 0 0 0 0 0 0 2.1866 -1.2328 -1.7350 H 0 0 0 0 0 0 4.0451 -1.7119 0.6297 H 0 0 0 0 0 0 4.3615 -2.0746 -1.0456 H 0 0 0 0 0 0 4.2580 0.3216 -1.6455 H 0 0 0 0 0 0 4.0005 2.0482 0.1100 H 0 0 0 0 0 0 3.8463 0.8288 1.3451 H 0 0 0 0 0 0 6.1086 0.9106 -0.4975 H 0 0 0 0 0 0 1.1591 -1.8856 1.7769 H 0 0 0 0 0 0 2.4738 -0.7954 2.0993 H 0 0 0 0 0 0 0.8283 -0.2239 2.2496 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 M END > er_agonist_clustered_3D_MM.sdf > ZINC03815421 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_10_7_3_1 > 5_S_15_6_4_29 > 6_R_7_5_12_30 > 7_S_2_6_8_31 > 10_S_11_2_9_36 > 15_R_14_5_16_21 > 18_S_20_19_17_45 > 37.1512 > 8.12476e-05 > 1 $$$$ ZINC03815438 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.6641 -3.0801 0.3417 C 0 0 0 0 0 0 -0.0727 -1.7846 -0.0498 C 0 0 1 0 0 0 -1.5798 -1.9600 0.2134 C 0 0 0 0 0 0 -2.4012 -0.6879 0.0924 C 0 0 0 0 0 0 -3.8062 -0.7957 0.0145 C 0 0 0 0 0 0 -4.6069 0.3594 -0.0722 C 0 0 0 0 0 0 -4.0050 1.6292 -0.0770 C 0 0 0 0 0 0 -2.6048 1.7429 0.0017 C 0 0 0 0 0 0 -1.7929 0.5905 0.0829 C 0 0 0 0 0 0 -0.2797 0.7590 0.1530 C 0 0 1 0 0 0 0.4609 -0.5071 0.6564 C 0 0 2 0 0 0 2.0084 -0.3084 0.6351 C 0 0 2 0 0 0 2.5314 0.5763 1.7849 C 0 0 0 0 0 0 3.7869 1.2880 1.2627 C 0 0 0 0 0 0 4.0062 0.7753 -0.1666 C 0 0 2 0 0 0 2.6144 0.3001 -0.6549 C 0 0 2 0 0 0 1.7840 1.5221 -1.1234 C 0 0 0 0 0 0 0.2772 1.2361 -1.2027 C 0 0 0 0 0 0 2.7464 -0.7131 -1.8162 C 0 0 0 0 0 0 4.9222 -0.3027 -0.0978 O 0 0 0 0 0 0 -5.9643 0.2573 -0.1481 O 0 0 0 0 0 0 0.1611 -3.9561 -0.0688 H 0 0 0 0 0 0 1.6820 -3.1026 -0.0464 H 0 0 0 0 0 0 0.7104 -3.2019 1.4243 H 0 0 0 0 0 0 0.0393 -1.6561 -1.1243 H 0 0 0 0 0 0 -1.7319 -2.3406 1.2244 H 0 0 0 0 0 0 -1.9860 -2.7120 -0.4644 H 0 0 0 0 0 0 -4.2639 -1.7736 0.0266 H 0 0 0 0 0 0 -4.6176 2.5164 -0.1415 H 0 0 0 0 0 0 -2.1544 2.7244 -0.0043 H 0 0 0 0 0 0 -0.1046 1.5554 0.8768 H 0 0 0 0 0 0 0.1884 -0.6332 1.7057 H 0 0 0 0 0 0 2.4969 -1.2674 0.7989 H 0 0 0 0 0 0 1.7957 1.3181 2.0938 H 0 0 0 0 0 0 2.7561 -0.0299 2.6632 H 0 0 0 0 0 0 4.6495 1.1275 1.9107 H 0 0 0 0 0 0 3.6071 2.3637 1.2443 H 0 0 0 0 0 0 4.4273 1.5452 -0.8158 H 0 0 0 0 0 0 1.9264 2.3616 -0.4429 H 0 0 0 0 0 0 2.1450 1.8688 -2.0924 H 0 0 0 0 0 0 -0.2334 2.1485 -1.5115 H 0 0 0 0 0 0 0.0635 0.5037 -1.9803 H 0 0 0 0 0 0 1.7893 -0.9750 -2.2591 H 0 0 0 0 0 0 3.3662 -0.3059 -2.6150 H 0 0 0 0 0 0 3.2133 -1.6425 -1.4894 H 0 0 0 0 0 0 5.7608 0.0265 0.1862 H 0 0 0 0 0 0 -6.2740 -0.6344 -0.1418 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 M END > er_agonist_clustered_3D_MM.sdf > ZINC03815438 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_11_3_1_25 > 10_R_9_11_18_31 > 11_R_12_10_2_32 > 12_S_16_11_13_33 > 15_R_20_16_14_38 > 16_R_15_12_17_19 > 32.0381 > 0.000132743 > 1 $$$$ ZINC03815437 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 4.6150 2.3722 0.0907 C 0 0 0 0 0 0 3.7432 1.1325 0.0229 C 0 0 0 0 0 0 2.3445 1.2642 -0.0942 C 0 0 0 0 0 0 1.5107 0.1264 -0.1546 C 0 0 0 0 0 0 2.0943 -1.1647 -0.1050 C 0 0 0 0 0 0 3.4936 -1.2942 0.0103 C 0 0 0 0 0 0 4.3156 -0.1554 0.0763 C 0 0 0 0 0 0 5.6651 -0.3129 0.1883 O 0 0 0 0 0 0 1.2519 -2.4261 -0.2022 C 0 0 0 0 0 0 -0.2380 -2.1865 0.0637 C 0 0 0 0 0 0 -0.7512 -0.9548 -0.7028 C 0 0 2 0 0 0 0.0001 0.3264 -0.2668 C 0 0 1 0 0 0 -0.5742 0.8913 1.0464 C 0 0 0 0 0 0 -2.0806 1.1671 0.9303 C 0 0 0 0 0 0 -2.9044 -0.0953 0.5651 C 0 0 2 0 0 0 -2.2971 -0.8014 -0.6742 C 0 0 1 0 0 0 -2.8514 -0.0330 -1.8912 C 0 0 0 0 0 0 -4.1180 0.6924 -1.4202 C 0 0 0 0 0 0 -4.3088 0.2737 0.0391 C 0 0 2 0 0 0 -4.9415 1.2828 0.7991 O 0 0 0 0 0 0 -3.0492 -1.0222 1.7901 C 0 0 0 0 0 0 5.3221 2.3847 -0.7390 H 0 0 0 0 0 0 4.0163 3.2817 0.0349 H 0 0 0 0 0 0 5.1710 2.3940 1.0282 H 0 0 0 0 0 0 1.9003 2.2479 -0.1343 H 0 0 0 0 0 0 3.9457 -2.2746 0.0446 H 0 0 0 0 0 0 6.1200 0.5121 0.2321 H 0 0 0 0 0 0 1.3834 -2.8338 -1.2052 H 0 0 0 0 0 0 1.6348 -3.1759 0.4914 H 0 0 0 0 0 0 -0.8036 -3.0793 -0.2037 H 0 0 0 0 0 0 -0.3743 -2.0441 1.1333 H 0 0 0 0 0 0 -0.4801 -1.1398 -1.7438 H 0 0 0 0 0 0 -0.1524 1.0785 -1.0420 H 0 0 0 0 0 0 -0.3723 0.2098 1.8721 H 0 0 0 0 0 0 -0.0687 1.8227 1.3021 H 0 0 0 0 0 0 -2.4503 1.5939 1.8635 H 0 0 0 0 0 0 -2.2289 1.9433 0.1795 H 0 0 0 0 0 0 -2.7346 -1.7994 -0.7344 H 0 0 0 0 0 0 -3.0605 -0.7115 -2.7190 H 0 0 0 0 0 0 -2.1333 0.7013 -2.2570 H 0 0 0 0 0 0 -4.9864 0.4428 -2.0306 H 0 0 0 0 0 0 -3.9650 1.7701 -1.4967 H 0 0 0 0 0 0 -4.9426 -0.6154 0.0573 H 0 0 0 0 0 0 -5.8158 1.4131 0.4657 H 0 0 0 0 0 0 -3.6404 -0.5367 2.5674 H 0 0 0 0 0 0 -3.5544 -1.9533 1.5337 H 0 0 0 0 0 0 -2.0934 -1.2792 2.2392 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 M END > er_agonist_clustered_3D_MM.sdf > ZINC03815437 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 11_R_16_12_10_32 > 12_R_4_11_13_33 > 15_R_19_16_14_21 > 16_S_15_11_17_38 > 19_S_20_15_18_43 > 22.3491 > 9.67896e-05 > 1 $$$$ ZINC00585979 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.5976 1.6938 -0.7153 C 0 0 0 0 0 0 2.3792 0.9609 -0.0916 C 0 0 1 0 0 0 1.3991 2.0573 0.3902 C 0 0 0 0 0 0 -0.0319 1.5741 0.6453 C 0 0 0 0 0 0 -0.6042 0.8448 -0.5828 C 0 0 2 0 0 0 -2.0759 0.5086 -0.3635 C 0 0 0 0 0 0 -3.0290 1.5478 -0.4310 C 0 0 0 0 0 0 -4.3940 1.2831 -0.2154 C 0 0 0 0 0 0 -4.8190 -0.0259 0.0689 C 0 0 0 0 0 0 -3.8770 -1.0708 0.1341 C 0 0 0 0 0 0 -2.5066 -0.8118 -0.0807 C 0 0 0 0 0 0 -1.5286 -1.9738 -0.0341 C 0 0 0 0 0 0 -0.0561 -1.5499 0.0464 C 0 0 0 0 0 0 0.2573 -0.3894 -0.9291 C 0 0 2 0 0 0 1.7592 -0.0029 -1.1389 C 0 0 2 0 0 0 2.7211 -1.2056 -1.1313 C 0 0 0 0 0 0 3.2288 -1.3266 0.3188 C 0 0 2 0 0 0 2.8348 -0.0077 1.0256 C 0 0 1 0 0 0 3.9523 0.4422 1.7540 O 0 0 0 0 0 0 4.6424 -1.5097 0.3360 O 0 0 0 0 0 0 -6.1436 -0.2734 0.2762 O 0 0 0 0 0 0 3.3162 2.2597 -1.6034 H 0 0 0 0 0 0 4.0322 2.4028 -0.0091 H 0 0 0 0 0 0 4.3961 1.0108 -1.0034 H 0 0 0 0 0 0 1.7945 2.5302 1.2906 H 0 0 0 0 0 0 1.3473 2.8481 -0.3594 H 0 0 0 0 0 0 -0.6506 2.4401 0.8828 H 0 0 0 0 0 0 -0.0702 0.9387 1.5292 H 0 0 0 0 0 0 -0.5618 1.5284 -1.4328 H 0 0 0 0 0 0 -2.7148 2.5590 -0.6441 H 0 0 0 0 0 0 -5.1155 2.0854 -0.2665 H 0 0 0 0 0 0 -4.1997 -2.0796 0.3442 H 0 0 0 0 0 0 -1.6849 -2.5658 -0.9368 H 0 0 0 0 0 0 -1.7721 -2.6226 0.8083 H 0 0 0 0 0 0 0.5506 -2.4315 -0.1489 H 0 0 0 0 0 0 0.1603 -1.2522 1.0702 H 0 0 0 0 0 0 -0.0865 -0.7428 -1.9032 H 0 0 0 0 0 0 1.8046 0.4774 -2.1178 H 0 0 0 0 0 0 2.2725 -2.1236 -1.5098 H 0 0 0 0 0 0 3.5525 -0.9856 -1.8025 H 0 0 0 0 0 0 2.7583 -2.1684 0.8296 H 0 0 0 0 0 0 2.0215 -0.1902 1.7271 H 0 0 0 0 0 0 4.6539 -0.0937 1.3818 H 0 0 0 0 0 0 4.8439 -2.3509 -0.0482 H 0 0 0 0 0 0 -6.3323 -1.1775 0.4710 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 15 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 M END > er_agonist_clustered_3D_MM.sdf > ZINC00585979 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_18_15_3_1 > 5_S_6_14_4_29 > 14_S_15_5_13_37 > 15_S_2_14_16_38 > 17_R_20_18_16_41 > 18_S_19_17_2_42 > 33.316 > 0.000137198 > 1 $$$$ ZINC03815435 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -2.4231 0.9282 1.9349 C 0 0 0 0 0 0 -2.3445 0.6217 0.4204 C 0 0 1 0 0 0 -1.5443 1.7533 -0.2833 C 0 0 0 0 0 0 -0.0280 1.7159 -0.0126 C 0 0 0 0 0 0 0.5772 0.3527 -0.4111 C 0 0 1 0 0 0 2.1032 0.2643 -0.2658 C 0 0 0 0 0 0 2.9195 1.3550 -0.6486 C 0 0 0 0 0 0 4.3210 1.2848 -0.5403 C 0 0 0 0 0 0 4.9297 0.1133 -0.0569 C 0 0 0 0 0 0 4.1343 -0.9862 0.3072 C 0 0 0 0 0 0 2.7292 -0.9246 0.1984 C 0 0 0 0 0 0 1.9267 -2.1548 0.5955 C 0 0 0 0 0 0 0.4794 -2.1312 0.0936 C 0 0 0 0 0 0 -0.1582 -0.7642 0.3636 C 0 0 2 0 0 0 -1.6897 -0.7490 0.1410 C 0 0 2 0 0 0 -2.1712 -1.1572 -1.2607 C 0 0 0 0 0 0 -3.4758 -0.3873 -1.5056 C 0 0 0 0 0 0 -3.7401 0.4800 -0.2557 C 0 0 1 0 0 0 -4.8461 -0.1462 0.6272 C 0 0 0 0 0 0 -6.0766 -0.1659 -0.0707 O 0 0 0 0 0 0 6.2861 0.0318 0.0547 O 0 0 0 0 0 0 -2.8907 0.1188 2.4952 H 0 0 0 0 0 0 -1.4372 1.0715 2.3751 H 0 0 0 0 0 0 -2.9936 1.8383 2.1233 H 0 0 0 0 0 0 -1.6868 1.6959 -1.3630 H 0 0 0 0 0 0 -1.9432 2.7262 0.0067 H 0 0 0 0 0 0 0.1869 1.9298 1.0341 H 0 0 0 0 0 0 0.4212 2.5256 -0.5844 H 0 0 0 0 0 0 0.4000 0.2123 -1.4771 H 0 0 0 0 0 0 2.4871 2.2612 -1.0414 H 0 0 0 0 0 0 4.9168 2.1352 -0.8360 H 0 0 0 0 0 0 4.6109 -1.8855 0.6694 H 0 0 0 0 0 0 2.4280 -3.0521 0.2304 H 0 0 0 0 0 0 1.9345 -2.2158 1.6845 H 0 0 0 0 0 0 -0.0886 -2.9303 0.5705 H 0 0 0 0 0 0 0.4634 -2.3332 -0.9781 H 0 0 0 0 0 0 -0.0021 -0.5663 1.4253 H 0 0 0 0 0 0 -2.1250 -1.4691 0.8360 H 0 0 0 0 0 0 -1.4487 -0.8954 -2.0326 H 0 0 0 0 0 0 -2.3236 -2.2353 -1.3239 H 0 0 0 0 0 0 -4.3009 -1.0649 -1.7281 H 0 0 0 0 0 0 -3.3643 0.2527 -2.3814 H 0 0 0 0 0 0 -4.1002 1.4640 -0.5617 H 0 0 0 0 0 0 -5.0000 0.4377 1.5348 H 0 0 0 0 0 0 -4.5792 -1.1596 0.9300 H 0 0 0 0 0 0 -6.7381 -0.5547 0.4821 H 0 0 0 0 0 0 6.7332 0.8178 -0.2159 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 15 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 M END > er_agonist_clustered_3D_MM.sdf > ZINC03815435 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_18_15_3_1 > 5_R_6_14_4_29 > 14_S_15_5_13_37 > 15_S_2_14_16_38 > 18_R_19_2_17_43 > 39.6654 > 0.000114177 > 1 $$$$ ZINC03815432 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.7312 -0.8620 1.6586 C 0 0 0 0 0 0 -2.7484 -0.6416 0.1182 C 0 0 2 0 0 0 -2.0800 -1.8324 -0.5941 C 0 0 0 0 0 0 -0.5570 -1.8822 -0.3177 C 0 0 0 0 0 0 0.1662 -0.5414 -0.6330 C 0 0 2 0 0 0 1.6764 -0.5430 -0.3561 C 0 0 0 0 0 0 2.4338 -1.7309 -0.4991 C 0 0 0 0 0 0 3.8191 -1.7415 -0.2535 C 0 0 0 0 0 0 4.4704 -0.5591 0.1364 C 0 0 0 0 0 0 3.7367 0.6307 0.2678 C 0 0 0 0 0 0 2.3478 0.6562 0.0114 C 0 0 0 0 0 0 1.6084 1.9812 0.1722 C 0 0 2 0 0 0 0.1649 1.9586 -0.3463 C 0 0 0 0 0 0 -0.5431 0.6588 0.0494 C 0 0 1 0 0 0 -2.0341 0.6410 -0.3376 C 0 0 2 0 0 0 -2.9558 1.7742 0.1250 C 0 0 0 0 0 0 -4.3733 1.1768 0.0042 C 0 0 0 0 0 0 -4.1782 -0.3112 -0.3561 C 0 0 2 0 0 0 -5.1691 -1.1357 0.2210 O 0 0 0 0 0 0 2.2682 3.0461 -0.4763 O 0 0 0 0 0 0 5.8100 -0.5534 0.3874 O 0 0 0 0 0 0 -1.7297 -0.9699 2.0685 H 0 0 0 0 0 0 -3.2118 -0.0489 2.2008 H 0 0 0 0 0 0 -3.2713 -1.7720 1.9215 H 0 0 0 0 0 0 -2.5526 -2.7660 -0.2862 H 0 0 0 0 0 0 -2.2414 -1.7565 -1.6701 H 0 0 0 0 0 0 -0.3722 -2.1634 0.7189 H 0 0 0 0 0 0 -0.1501 -2.6889 -0.9251 H 0 0 0 0 0 0 0.0865 -0.3963 -1.7119 H 0 0 0 0 0 0 1.9722 -2.6564 -0.8030 H 0 0 0 0 0 0 4.3688 -2.6640 -0.3670 H 0 0 0 0 0 0 4.2535 1.5277 0.5732 H 0 0 0 0 0 0 1.5901 2.1979 1.2417 H 0 0 0 0 0 0 0.1622 2.0418 -1.4343 H 0 0 0 0 0 0 -0.3677 2.8320 0.0301 H 0 0 0 0 0 0 -0.4514 0.5635 1.1310 H 0 0 0 0 0 0 -2.0641 0.6702 -1.4297 H 0 0 0 0 0 0 -2.8354 2.6720 -0.4823 H 0 0 0 0 0 0 -2.7439 2.0452 1.1599 H 0 0 0 0 0 0 -4.9650 1.6899 -0.7545 H 0 0 0 0 0 0 -4.8957 1.2893 0.9555 H 0 0 0 0 0 0 -4.2345 -0.4201 -1.4412 H 0 0 0 0 0 0 -6.0117 -0.8924 -0.1305 H 0 0 0 0 0 0 3.1795 3.0201 -0.2290 H 0 0 0 0 0 0 6.2206 -1.3949 0.2639 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 15 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 M END > er_agonist_clustered_3D_MM.sdf > ZINC03815432 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_18_15_3_1 > 5_S_6_14_4_29 > 12_S_20_11_13_33 > 14_R_15_5_13_36 > 15_S_2_14_16_37 > 18_S_19_2_17_42 > 23.0219 > 0.000127326 > 1 $$$$ ZINC03814415 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.3957 0.0154 -2.0758 C 0 0 0 0 0 0 -2.3080 0.2872 -0.5409 C 0 0 2 0 0 0 -1.5776 1.6344 -0.3138 C 0 0 0 0 0 0 -0.0970 1.5681 -0.7559 C 0 0 0 0 0 0 0.6851 0.3937 -0.1048 C 0 0 1 0 0 0 -0.0627 -0.9585 -0.2805 C 0 0 2 0 0 0 -1.5162 -0.8010 0.2113 C 0 0 2 0 0 0 -2.4459 -2.0198 0.1986 C 0 0 0 0 0 0 -3.8729 -1.4284 0.1843 C 0 0 0 0 0 0 -3.7253 0.1141 0.1061 C 0 0 1 0 0 0 -3.8779 0.7156 1.4511 C 0 0 0 0 0 0 -4.0316 1.2192 2.5529 C 0 0 0 0 0 0 -4.7374 0.6399 -0.7245 O 0 0 0 0 0 0 0.6834 -2.0688 0.4759 C 0 0 0 0 0 0 2.1098 -2.2223 -0.0585 C 0 0 0 0 0 0 2.8808 -0.9140 -0.0003 C 0 0 0 0 0 0 4.1277 -0.8709 0.5148 C 0 0 0 0 0 0 4.9368 0.3517 0.4718 C 0 0 0 0 0 0 5.9885 0.4789 1.0931 O 0 0 0 0 0 0 4.4476 1.4834 -0.4239 C 0 0 0 0 0 0 2.9236 1.6235 -0.3242 C 0 0 0 0 0 0 2.1573 0.3036 -0.5995 C 0 0 2 0 0 0 -1.4279 -0.0462 -2.5663 H 0 0 0 0 0 0 -2.9195 -0.9109 -2.3069 H 0 0 0 0 0 0 -2.9419 0.8136 -2.5788 H 0 0 0 0 0 0 -1.5914 1.9139 0.7393 H 0 0 0 0 0 0 -2.0955 2.4345 -0.8439 H 0 0 0 0 0 0 0.3669 2.5184 -0.4934 H 0 0 0 0 0 0 -0.0284 1.5028 -1.8413 H 0 0 0 0 0 0 0.7193 0.5989 0.9669 H 0 0 0 0 0 0 -0.0672 -1.2337 -1.3347 H 0 0 0 0 0 0 -1.4384 -0.5001 1.2581 H 0 0 0 0 0 0 -2.2797 -2.6619 1.0638 H 0 0 0 0 0 0 -2.2798 -2.6217 -0.6955 H 0 0 0 0 0 0 -4.4531 -1.7551 1.0490 H 0 0 0 0 0 0 -4.4014 -1.8093 -0.6910 H 0 0 0 0 0 0 -4.1622 1.6531 3.5185 H 0 0 0 0 0 0 -5.1627 1.3381 -0.2509 H 0 0 0 0 0 0 0.7084 -1.8472 1.5439 H 0 0 0 0 0 0 0.1587 -3.0186 0.3689 H 0 0 0 0 0 0 2.6335 -3.0011 0.4976 H 0 0 0 0 0 0 2.0778 -2.5524 -1.0977 H 0 0 0 0 0 0 4.5920 -1.7537 0.9273 H 0 0 0 0 0 0 4.7447 1.2659 -1.4496 H 0 0 0 0 0 0 4.9389 2.4124 -0.1338 H 0 0 0 0 0 0 2.5968 2.3991 -1.0167 H 0 0 0 0 0 0 2.6794 1.9866 0.6756 H 0 0 0 0 0 0 2.1446 0.1369 -1.6780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 22 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 3 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 M END > er_agonist_clustered_3D_MM.sdf > ZINC03814415 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_10_7_3_1 > 5_S_22_6_4_30 > 6_R_7_5_14_31 > 7_S_2_6_8_32 > 10_R_13_2_11_9 > 22_R_16_5_21_48 > 28.5162 > 0.000126404 > 1 $$$$ ZINC03814419 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.0422 -0.1227 2.1340 C 0 0 0 0 0 0 -2.2285 -0.3153 0.5954 C 0 0 2 0 0 0 -1.5577 -1.6525 0.1839 C 0 0 0 0 0 0 -0.0161 -1.6002 0.3311 C 0 0 0 0 0 0 0.6086 -0.4010 -0.4333 C 0 0 1 0 0 0 -0.0600 0.9327 -0.0041 C 0 0 2 0 0 0 -1.5790 0.8144 -0.2331 C 0 0 2 0 0 0 -2.4770 2.0297 0.0185 C 0 0 0 0 0 0 -3.8839 1.4344 0.2509 C 0 0 0 0 0 0 -3.7371 -0.1109 0.2213 C 0 0 1 0 0 0 -4.1304 -0.6423 -1.1042 C 0 0 0 0 0 0 -4.4814 -1.0887 -2.1852 C 0 0 0 0 0 0 -4.5904 -0.6805 1.1898 O 0 0 0 0 0 0 0.5921 2.0961 -0.7571 C 0 0 0 0 0 0 2.0737 2.2110 -0.3675 C 0 0 0 0 0 0 2.7943 0.8688 -0.3084 C 0 0 0 0 0 0 2.1387 -0.3189 -0.3603 C 0 0 0 0 0 0 2.8852 -1.6536 -0.3633 C 0 0 0 0 0 0 4.3989 -1.5435 -0.6205 C 0 0 0 0 0 0 4.9900 -0.3329 0.0841 C 0 0 0 0 0 0 5.9763 -0.4198 0.8105 O 0 0 0 0 0 0 4.3121 1.0020 -0.2051 C 0 0 0 0 0 0 -2.5092 -0.9393 2.6849 H 0 0 0 0 0 0 -1.0034 -0.1019 2.4523 H 0 0 0 0 0 0 -2.4978 0.7962 2.4997 H 0 0 0 0 0 0 -1.7771 -1.8942 -0.8555 H 0 0 0 0 0 0 -1.9666 -2.4729 0.7747 H 0 0 0 0 0 0 0.3813 -2.5421 -0.0459 H 0 0 0 0 0 0 0.2690 -1.5615 1.3821 H 0 0 0 0 0 0 0.3927 -0.5613 -1.4909 H 0 0 0 0 0 0 0.1282 1.1065 1.0549 H 0 0 0 0 0 0 -1.6978 0.5756 -1.2919 H 0 0 0 0 0 0 -2.4608 2.7239 -0.8220 H 0 0 0 0 0 0 -2.1479 2.5756 0.9034 H 0 0 0 0 0 0 -4.6036 1.8048 -0.4813 H 0 0 0 0 0 0 -4.2492 1.7679 1.2235 H 0 0 0 0 0 0 -4.7866 -1.4723 -3.1326 H 0 0 0 0 0 0 -5.0905 -1.3612 0.7665 H 0 0 0 0 0 0 0.4989 1.9392 -1.8326 H 0 0 0 0 0 0 0.0863 3.0363 -0.5357 H 0 0 0 0 0 0 2.1616 2.6802 0.6133 H 0 0 0 0 0 0 2.5829 2.8673 -1.0744 H 0 0 0 0 0 0 2.7193 -2.1439 0.5967 H 0 0 0 0 0 0 2.4526 -2.2981 -1.1287 H 0 0 0 0 0 0 4.5875 -1.4281 -1.6876 H 0 0 0 0 0 0 4.9146 -2.4486 -0.2993 H 0 0 0 0 0 0 4.7105 1.4170 -1.1304 H 0 0 0 0 0 0 4.5583 1.6941 0.6001 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 17 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 3 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 M END > er_agonist_clustered_3D_MM.sdf > ZINC03814419 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_10_7_3_1 > 5_S_17_6_4_30 > 6_R_7_5_14_31 > 7_S_2_6_8_32 > 10_R_13_2_11_9 > 28.7881 > 9.50194e-05 > 1 $$$$ ZINC03812897 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.0531 -0.1290 2.1133 C 0 0 0 0 0 0 -2.2313 -0.3174 0.5735 C 0 0 2 0 0 0 -1.5749 -1.6601 0.1625 C 0 0 0 0 0 0 -0.0356 -1.6329 0.3327 C 0 0 0 0 0 0 0.6293 -0.4318 -0.3961 C 0 0 2 0 0 0 2.1591 -0.3697 -0.2789 C 0 0 0 0 0 0 2.9274 -1.5568 -0.2093 C 0 0 0 0 0 0 4.3315 -1.5077 -0.1259 C 0 0 0 0 0 0 4.9916 -0.2666 -0.1206 C 0 0 0 0 0 0 4.2445 0.9202 -0.2039 C 0 0 0 0 0 0 2.8370 0.8796 -0.2891 C 0 0 0 0 0 0 2.0896 2.2030 -0.3736 C 0 0 0 0 0 0 0.6154 2.0622 -0.7688 C 0 0 0 0 0 0 -0.0421 0.9104 0.0008 C 0 0 1 0 0 0 -1.5598 0.8034 -0.2474 C 0 0 2 0 0 0 -2.4488 2.0290 -0.0083 C 0 0 0 0 0 0 -3.8635 1.4508 0.2180 C 0 0 0 0 0 0 -3.7343 -0.0954 0.1873 C 0 0 1 0 0 0 -4.1234 -0.6191 -1.1425 C 0 0 0 0 0 0 -4.4706 -1.0585 -2.2276 C 0 0 0 0 0 0 -4.6016 -0.6567 1.1480 O 0 0 0 0 0 0 6.3512 -0.2044 -0.0396 O 0 0 0 0 0 0 -1.0158 -0.1206 2.4379 H 0 0 0 0 0 0 -2.4998 0.7951 2.4768 H 0 0 0 0 0 0 -2.5334 -0.9406 2.6601 H 0 0 0 0 0 0 -1.7820 -1.8905 -0.8821 H 0 0 0 0 0 0 -2.0046 -2.4787 0.7408 H 0 0 0 0 0 0 0.3423 -2.5752 -0.0598 H 0 0 0 0 0 0 0.2351 -1.6205 1.3881 H 0 0 0 0 0 0 0.4477 -0.5809 -1.4617 H 0 0 0 0 0 0 2.4593 -2.5275 -0.2250 H 0 0 0 0 0 0 4.8896 -2.4302 -0.0703 H 0 0 0 0 0 0 4.7599 1.8697 -0.2021 H 0 0 0 0 0 0 2.1567 2.6781 0.6060 H 0 0 0 0 0 0 2.5978 2.8659 -1.0749 H 0 0 0 0 0 0 0.5415 1.8693 -1.8398 H 0 0 0 0 0 0 0.1014 3.0061 -0.5872 H 0 0 0 0 0 0 0.1375 1.1008 1.0582 H 0 0 0 0 0 0 -1.6672 0.5629 -1.3071 H 0 0 0 0 0 0 -2.4205 2.7183 -0.8525 H 0 0 0 0 0 0 -2.1207 2.5768 0.8758 H 0 0 0 0 0 0 -4.5763 1.8308 -0.5160 H 0 0 0 0 0 0 -4.2281 1.7871 1.1899 H 0 0 0 0 0 0 -4.7715 -1.4361 -3.1788 H 0 0 0 0 0 0 -5.1282 -1.3095 0.7130 H 0 0 0 0 0 0 6.7632 -1.0515 0.0217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 15 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 3 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 M END > er_agonist_clustered_3D_MM.sdf > ZINC03812897 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_18_15_3_1 > 5_S_6_14_4_30 > 14_R_15_5_13_38 > 15_S_2_14_16_39 > 18_R_21_2_19_17 > 27.3503 > 0.000111556 > 1 $$$$ ZINC03815449 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -2.8048 0.4292 1.9672 C 0 0 0 0 0 0 -2.6216 0.4356 0.4343 C 0 0 2 0 0 0 -1.9230 -0.8695 -0.0346 C 0 0 0 0 0 0 -0.4002 -0.9002 0.2354 C 0 0 2 0 0 0 0.2642 0.2969 -0.5091 C 0 0 2 0 0 0 1.7939 0.3101 -0.4529 C 0 0 0 0 0 0 2.5311 -0.5003 -1.3464 C 0 0 0 0 0 0 3.9377 -0.5203 -1.3099 C 0 0 0 0 0 0 4.6252 0.2907 -0.3890 C 0 0 0 0 0 0 3.9038 1.1302 0.4777 C 0 0 0 0 0 0 2.4937 1.1572 0.4453 C 0 0 0 0 0 0 1.7757 2.1603 1.3371 C 0 0 0 0 0 0 0.2474 2.0263 1.3556 C 0 0 0 0 0 0 -0.3232 1.6422 -0.0235 C 0 0 2 0 0 0 -1.8721 1.6861 -0.0924 C 0 0 1 0 0 0 -2.4080 1.9236 -1.5202 C 0 0 0 0 0 0 -3.7292 1.1556 -1.6353 C 0 0 0 0 0 0 -4.0039 0.6129 -0.2329 C 0 0 1 0 0 0 -4.7628 -0.5776 -0.2708 O 0 0 0 0 0 0 5.9876 0.2832 -0.3409 O 0 0 0 0 0 0 0.2044 -2.2783 -0.1149 C 0 0 0 0 0 0 -0.5170 -3.5852 0.8631 Cl 0 0 0 0 0 0 -1.8784 0.2478 2.5052 H 0 0 0 0 0 0 -3.2180 1.3707 2.3288 H 0 0 0 0 0 0 -3.4956 -0.3611 2.2640 H 0 0 0 0 0 0 -2.0860 -1.0181 -1.1020 H 0 0 0 0 0 0 -2.4167 -1.7143 0.4459 H 0 0 0 0 0 0 -0.2299 -0.7801 1.3036 H 0 0 0 0 0 0 0.0141 0.1960 -1.5659 H 0 0 0 0 0 0 2.0167 -1.1231 -2.0631 H 0 0 0 0 0 0 4.4765 -1.1587 -1.9941 H 0 0 0 0 0 0 4.4418 1.7716 1.1607 H 0 0 0 0 0 0 2.1675 2.0928 2.3528 H 0 0 0 0 0 0 2.0383 3.1541 0.9722 H 0 0 0 0 0 0 -0.0097 1.2701 2.0919 H 0 0 0 0 0 0 -0.1939 2.9549 1.7183 H 0 0 0 0 0 0 0.0362 2.4138 -0.7070 H 0 0 0 0 0 0 -2.2090 2.5444 0.4916 H 0 0 0 0 0 0 -1.7135 1.5621 -2.2787 H 0 0 0 0 0 0 -2.5497 2.9890 -1.7055 H 0 0 0 0 0 0 -3.6095 0.3375 -2.3473 H 0 0 0 0 0 0 -4.5430 1.7849 -1.9971 H 0 0 0 0 0 0 -4.5741 1.3645 0.3172 H 0 0 0 0 0 0 -5.6217 -0.3834 -0.6131 H 0 0 0 0 0 0 6.3850 -0.3141 -0.9545 H 0 0 0 0 0 0 0.0592 -2.5272 -1.1659 H 0 0 0 0 0 0 1.2724 -2.3090 0.0978 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 15 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 4 28 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 M END > er_agonist_clustered_3D_MM.sdf > ZINC03815449 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_18_15_3_1 > 4_R_21_5_3_28 > 5_R_6_4_14_29 > 14_S_15_5_13_37 > 15_R_2_14_16_38 > 18_R_19_2_17_43 > 31.9556 > 9.15738e-05 > 1 $$$$ ZINC01686128 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 3.1842 -1.0305 -1.2646 C 0 0 0 0 0 0 2.1634 -0.0873 -0.5729 C 0 0 1 0 0 0 1.1921 0.5027 -1.6424 C 0 0 0 0 0 0 0.2220 -0.5319 -2.2377 C 0 0 0 0 0 0 -0.6356 -1.2435 -1.1650 C 0 0 2 0 0 0 -1.8574 -0.4839 -0.6247 C 0 0 0 0 0 0 -2.5428 0.4576 -1.4305 C 0 0 0 0 0 0 -3.6841 1.1283 -0.9534 C 0 0 0 0 0 0 -4.1676 0.8595 0.3384 C 0 0 0 0 0 0 -3.5077 -0.0809 1.1461 C 0 0 0 0 0 0 -2.3622 -0.7570 0.6764 C 0 0 0 0 0 0 -1.6833 -1.7337 1.6270 C 0 0 0 0 0 0 -0.5502 -2.5627 1.0069 C 0 0 0 0 0 0 0.2740 -1.8181 -0.0559 C 0 0 2 0 0 0 1.3297 -0.8174 0.5095 C 0 0 2 0 0 0 0.8323 0.3122 1.4398 C 0 0 0 0 0 0 1.7503 1.5235 1.2119 C 0 0 0 0 0 0 2.8581 1.0486 0.2562 C 0 0 1 0 0 0 4.0348 0.6176 1.0474 C 0 0 0 0 0 0 5.0169 0.2914 1.6956 C 0 0 0 0 0 0 3.2523 2.1127 -0.5817 O 0 0 0 0 0 0 -5.2717 1.5026 0.8139 O 0 0 0 0 0 0 2.7047 -1.8132 -1.8478 H 0 0 0 0 0 0 3.8275 -0.4691 -1.9426 H 0 0 0 0 0 0 3.8273 -1.5448 -0.5512 H 0 0 0 0 0 0 0.5966 1.3113 -1.2198 H 0 0 0 0 0 0 1.7671 0.9613 -2.4475 H 0 0 0 0 0 0 -0.3801 -0.0829 -3.0235 H 0 0 0 0 0 0 0.8010 -1.2878 -2.7652 H 0 0 0 0 0 0 -1.0890 -2.0986 -1.6687 H 0 0 0 0 0 0 -2.2180 0.6838 -2.4321 H 0 0 0 0 0 0 -4.1809 1.8435 -1.5915 H 0 0 0 0 0 0 -3.8837 -0.2790 2.1393 H 0 0 0 0 0 0 -1.2963 -1.1591 2.4682 H 0 0 0 0 0 0 -2.4347 -2.4033 2.0473 H 0 0 0 0 0 0 0.0902 -2.9769 1.7860 H 0 0 0 0 0 0 -1.0083 -3.4215 0.5145 H 0 0 0 0 0 0 0.8714 -2.5894 -0.5437 H 0 0 0 0 0 0 2.0228 -1.4110 1.1081 H 0 0 0 0 0 0 -0.1830 0.6201 1.2039 H 0 0 0 0 0 0 0.8431 -0.0062 2.4822 H 0 0 0 0 0 0 2.1285 1.9346 2.1495 H 0 0 0 0 0 0 1.1682 2.3227 0.7504 H 0 0 0 0 0 0 5.8703 0.0036 2.2671 H 0 0 0 0 0 0 4.1789 2.2471 -0.4559 H 0 0 0 0 0 0 -5.6339 2.1250 0.2035 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 15 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 3 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 M END > er_agonist_clustered_3D_MM.sdf > ZINC01686128 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_18_15_3_1 > 5_S_6_14_4_30 > 14_S_15_5_13_38 > 15_S_2_14_16_39 > 18_R_21_2_19_17 > 29.9711 > 9.97705e-05 > 1 $$$$ ZINC02106113 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.4574 0.8029 -1.7239 C 0 0 0 0 0 0 -2.2859 -0.1277 -0.4947 C 0 0 1 0 0 0 -1.4671 -1.3807 -0.9252 C 0 0 0 0 0 0 0.0337 -1.1129 -1.1215 C 0 0 0 0 0 0 0.6798 -0.5551 0.1619 C 0 0 2 0 0 0 -0.0446 0.7265 0.6381 C 0 0 2 0 0 0 -1.5877 0.5696 0.7079 C 0 0 2 0 0 0 -2.0607 -0.2009 1.9594 C 0 0 0 0 0 0 -3.2907 -1.0207 1.5427 C 0 0 0 0 0 0 -3.6653 -0.5359 0.1318 C 0 0 1 0 0 0 -4.6508 0.5665 0.2330 C 0 0 0 0 0 0 -5.4851 1.4548 0.3108 C 0 0 0 0 0 0 -4.2535 -1.5952 -0.5903 O 0 0 0 0 0 0 0.4191 1.9462 -0.1753 C 0 0 0 0 0 0 1.9274 2.1769 -0.0118 C 0 0 0 0 0 0 2.7473 0.8949 -0.0645 C 0 0 0 0 0 0 2.1851 -0.3388 -0.0100 C 0 0 0 0 0 0 3.0262 -1.6160 -0.0126 C 0 0 0 0 0 0 4.4967 -1.4166 -0.4236 C 0 0 0 0 0 0 5.0567 -0.1184 0.1363 C 0 0 0 0 0 0 6.1115 -0.0809 0.7643 O 0 0 0 0 0 0 4.2506 1.1392 -0.1695 C 0 0 0 0 0 0 -1.5281 0.9639 -2.2633 H 0 0 0 0 0 0 -3.1559 0.3667 -2.4384 H 0 0 0 0 0 0 -2.8374 1.7868 -1.4498 H 0 0 0 0 0 0 -1.5650 -2.1749 -0.1863 H 0 0 0 0 0 0 -1.8853 -1.7963 -1.8428 H 0 0 0 0 0 0 0.5069 -2.0506 -1.4094 H 0 0 0 0 0 0 0.1989 -0.4343 -1.9572 H 0 0 0 0 0 0 0.5627 -1.3044 0.9459 H 0 0 0 0 0 0 0.2865 0.9214 1.6601 H 0 0 0 0 0 0 -2.0123 1.5704 0.8034 H 0 0 0 0 0 0 -1.2899 -0.8712 2.3400 H 0 0 0 0 0 0 -2.3041 0.4932 2.7644 H 0 0 0 0 0 0 -3.0207 -2.0773 1.5226 H 0 0 0 0 0 0 -4.1065 -0.9359 2.2628 H 0 0 0 0 0 0 -6.2104 2.2334 0.3847 H 0 0 0 0 0 0 -5.0751 -1.2830 -0.9370 H 0 0 0 0 0 0 0.2014 1.8066 -1.2315 H 0 0 0 0 0 0 -0.1201 2.8431 0.1315 H 0 0 0 0 0 0 2.2750 2.8641 -0.7842 H 0 0 0 0 0 0 2.1239 2.6584 0.9469 H 0 0 0 0 0 0 2.9852 -2.0451 0.9893 H 0 0 0 0 0 0 2.5815 -2.3529 -0.6791 H 0 0 0 0 0 0 5.1089 -2.2569 -0.0958 H 0 0 0 0 0 0 4.5749 -1.3673 -1.5095 H 0 0 0 0 0 0 4.5404 1.9110 0.5435 H 0 0 0 0 0 0 4.4989 1.5007 -1.1668 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 17 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 3 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 M END > er_agonist_clustered_3D_MM.sdf > ZINC02106113 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_10_7_3_1 > 5_R_17_6_4_30 > 6_R_7_5_14_31 > 7_S_2_6_8_32 > 10_R_13_2_11_9 > 26.3638 > 0.000128184 > 1 $$$$ ZINC03815440 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.8316 -2.3981 1.6138 C 0 0 0 0 0 0 -1.3936 -1.4473 0.4727 C 0 0 2 0 0 0 0.1329 -1.2494 0.6035 C 0 0 0 0 0 0 0.7409 -0.4042 -0.5257 C 0 0 2 0 0 0 2.2575 -0.3092 -0.3700 C 0 0 0 0 0 0 3.0416 -1.4513 -0.6424 C 0 0 0 0 0 0 4.4405 -1.4124 -0.4961 C 0 0 0 0 0 0 5.0700 -0.2278 -0.0776 C 0 0 0 0 0 0 4.2989 0.9194 0.1914 C 0 0 0 0 0 0 2.8955 0.8875 0.0477 C 0 0 0 0 0 0 2.1062 2.1594 0.3178 C 0 0 0 0 0 0 0.6005 1.9253 0.4854 C 0 0 0 0 0 0 0.0599 0.9749 -0.5977 C 0 0 2 0 0 0 -1.4849 0.8743 -0.6363 C 0 0 2 0 0 0 -2.1867 -0.0843 0.3818 C 0 0 1 0 0 0 -3.6035 -0.2172 -0.3079 C 0 0 2 0 0 0 -3.2722 -0.3617 -1.8009 C 0 0 0 0 0 0 -2.0165 0.4834 -2.0319 C 0 0 0 0 0 0 -4.4931 0.9536 -0.1136 C 0 0 0 0 0 0 -5.2505 1.8980 0.0469 C 0 0 0 0 0 0 -4.3159 -1.3608 0.0948 O 0 0 0 0 0 0 -2.2827 0.5541 1.7941 C 0 0 0 0 0 0 6.4260 -0.1987 0.0611 O 0 0 0 0 0 0 -2.8873 -2.6546 1.5795 H 0 0 0 0 0 0 -1.2889 -3.3418 1.5567 H 0 0 0 0 0 0 -1.6295 -1.9751 2.5974 H 0 0 0 0 0 0 -1.5514 -1.9917 -0.4577 H 0 0 0 0 0 0 0.6131 -2.2285 0.6035 H 0 0 0 0 0 0 0.3788 -0.8088 1.5691 H 0 0 0 0 0 0 0.5557 -0.9237 -1.4666 H 0 0 0 0 0 0 2.5697 -2.3687 -0.9620 H 0 0 0 0 0 0 5.0307 -2.2927 -0.7043 H 0 0 0 0 0 0 4.7787 1.8344 0.5051 H 0 0 0 0 0 0 2.5026 2.6562 1.2041 H 0 0 0 0 0 0 2.2767 2.8354 -0.5209 H 0 0 0 0 0 0 0.0785 2.8821 0.4634 H 0 0 0 0 0 0 0.4262 1.5048 1.4732 H 0 0 0 0 0 0 0.3628 1.4270 -1.5439 H 0 0 0 0 0 0 -1.8658 1.8814 -0.4595 H 0 0 0 0 0 0 -4.0932 -0.0731 -2.4597 H 0 0 0 0 0 0 -3.0471 -1.4020 -2.0404 H 0 0 0 0 0 0 -1.2904 -0.0932 -2.6049 H 0 0 0 0 0 0 -2.2451 1.3759 -2.6154 H 0 0 0 0 0 0 -5.9096 2.7257 0.1816 H 0 0 0 0 0 0 -5.0985 -1.0691 0.5363 H 0 0 0 0 0 0 -3.0244 0.0357 2.4020 H 0 0 0 0 0 0 -1.3421 0.5032 2.3371 H 0 0 0 0 0 0 -2.5702 1.6046 1.7594 H 0 0 0 0 0 0 6.7557 0.6367 0.3514 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 15 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 3 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 M END > er_agonist_clustered_3D_MM.sdf > ZINC03815440 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_15_3_1_27 > 4_S_5_13_3_30 > 13_S_14_4_12_38 > 14_R_15_13_18_39 > 15_S_16_14_2_22 > 16_S_21_15_19_17 > 33.3298 > 0.000110931 > 1 $$$$ ZINC03815424 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.4083 -0.1945 2.1108 C 0 0 0 0 0 0 -2.5696 -0.3619 0.5668 C 0 0 2 0 0 0 -1.8739 -1.6795 0.1391 C 0 0 0 0 0 0 -0.3371 -1.6134 0.3218 C 0 0 0 0 0 0 0.2999 -0.3828 -0.3822 C 0 0 2 0 0 0 1.8264 -0.2813 -0.2526 C 0 0 0 0 0 0 2.6268 -1.4459 -0.1978 C 0 0 0 0 0 0 4.0286 -1.3608 -0.1032 C 0 0 0 0 0 0 4.6690 -0.1006 -0.0700 C 0 0 0 0 0 0 3.8758 1.0588 -0.1397 C 0 0 0 0 0 0 2.4707 0.9839 -0.2363 C 0 0 0 0 0 0 1.6892 2.2884 -0.3038 C 0 0 0 0 0 0 0.2221 2.1158 -0.7128 C 0 0 0 0 0 0 -0.4103 0.9339 0.0318 C 0 0 1 0 0 0 -1.9226 0.7903 -0.2302 C 0 0 2 0 0 0 -2.8463 1.9872 0.0220 C 0 0 0 0 0 0 -4.2465 1.3673 0.2271 C 0 0 0 0 0 0 -4.0751 -0.1741 0.1721 C 0 0 1 0 0 0 -4.4395 -0.6863 -1.1691 C 0 0 0 0 0 0 -4.7660 -1.1173 -2.2640 C 0 0 0 0 0 0 -4.9342 -0.7745 1.1165 O 0 0 0 0 0 0 6.0321 0.0780 0.0223 O 0 0 0 0 0 0 6.8534 -1.0769 0.1073 C 0 0 0 0 0 0 -1.3741 -0.1636 2.4437 H 0 0 0 0 0 0 -2.8826 0.7111 2.4858 H 0 0 0 0 0 0 -2.8706 -1.0277 2.6404 H 0 0 0 0 0 0 -2.0667 -1.8982 -0.9107 H 0 0 0 0 0 0 -2.2854 -2.5188 0.7006 H 0 0 0 0 0 0 0.0695 -2.5384 -0.0829 H 0 0 0 0 0 0 -0.0745 -1.6109 1.3793 H 0 0 0 0 0 0 0.1301 -0.5191 -1.4515 H 0 0 0 0 0 0 2.1860 -2.4288 -0.2339 H 0 0 0 0 0 0 4.5901 -2.2809 -0.0610 H 0 0 0 0 0 0 4.3617 2.0232 -0.1177 H 0 0 0 0 0 0 1.7365 2.7479 0.6843 H 0 0 0 0 0 0 2.1848 2.9766 -0.9897 H 0 0 0 0 0 0 0.1611 1.9394 -1.7874 H 0 0 0 0 0 0 -0.3181 3.0425 -0.5192 H 0 0 0 0 0 0 -0.2437 1.1109 1.0937 H 0 0 0 0 0 0 -2.0154 0.5646 -1.2945 H 0 0 0 0 0 0 -2.8301 2.6911 -0.8104 H 0 0 0 0 0 0 -2.5398 2.5287 0.9177 H 0 0 0 0 0 0 -4.9635 1.7400 -0.5065 H 0 0 0 0 0 0 -4.6276 1.6775 1.2013 H 0 0 0 0 0 0 -5.0490 -1.4874 -3.2235 H 0 0 0 0 0 0 -5.4300 -1.4429 0.6694 H 0 0 0 0 0 0 7.8968 -0.7714 0.1833 H 0 0 0 0 0 0 6.6180 -1.6691 0.9926 H 0 0 0 0 0 0 6.7566 -1.7007 -0.7823 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 15 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 3 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 M END > er_agonist_clustered_3D_MM.sdf > ZINC03815424 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_18_15_3_1 > 5_S_6_14_4_31 > 14_R_15_5_13_39 > 15_S_2_14_16_40 > 18_R_21_2_19_17 > 33.1087 > 0.000107687 > 1 $$$$ ZINC03814383 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.9095 -2.0914 0.9366 C 0 0 0 0 0 0 4.8681 -0.6420 0.4744 C 0 0 0 0 0 0 5.8314 -0.1527 -0.1120 O 0 0 0 0 0 0 3.5967 0.1716 0.7870 C 0 0 1 0 0 0 3.7274 1.7011 0.5623 C 0 0 0 0 0 0 2.3294 2.2006 0.1493 C 0 0 0 0 0 0 1.4257 0.9848 0.3664 C 0 0 2 0 0 0 2.3124 -0.2204 0.0072 C 0 0 2 0 0 0 1.5906 -1.4881 0.5108 C 0 0 0 0 0 0 0.1726 -1.6112 -0.0909 C 0 0 0 0 0 0 -0.7074 -0.3460 0.1308 C 0 0 1 0 0 0 0.0351 0.9540 -0.3007 C 0 0 1 0 0 0 -0.7988 2.1872 0.0811 C 0 0 0 0 0 0 -2.1862 2.1328 -0.5605 C 0 0 0 0 0 0 -2.9252 0.8543 -0.1958 C 0 0 0 0 0 0 -4.1744 0.9143 0.3134 C 0 0 0 0 0 0 -4.9564 -0.2925 0.6000 C 0 0 0 0 0 0 -6.0291 -0.2651 1.1971 O 0 0 0 0 0 0 -4.4104 -1.6213 0.0964 C 0 0 0 0 0 0 -2.8829 -1.6528 0.2324 C 0 0 0 0 0 0 -2.1582 -0.4592 -0.4573 C 0 0 2 0 0 0 -2.1401 -0.7106 -1.9835 C 0 0 0 0 0 0 2.6018 -0.3402 -1.5191 C 0 0 0 0 0 0 4.2453 -2.2447 1.7865 H 0 0 0 0 0 0 4.6020 -2.7499 0.1251 H 0 0 0 0 0 0 5.9229 -2.3591 1.2346 H 0 0 0 0 0 0 3.3979 0.0223 1.8487 H 0 0 0 0 0 0 4.0622 2.1871 1.4789 H 0 0 0 0 0 0 4.4515 1.9527 -0.2142 H 0 0 0 0 0 0 2.3254 2.5018 -0.8991 H 0 0 0 0 0 0 2.0113 3.0607 0.7395 H 0 0 0 0 0 0 1.2425 0.9492 1.4433 H 0 0 0 0 0 0 2.1656 -2.3819 0.2684 H 0 0 0 0 0 0 1.5125 -1.4638 1.5987 H 0 0 0 0 0 0 0.2549 -1.8339 -1.1531 H 0 0 0 0 0 0 -0.3026 -2.4843 0.3543 H 0 0 0 0 0 0 -0.8275 -0.2620 1.2128 H 0 0 0 0 0 0 0.1625 0.9671 -1.3817 H 0 0 0 0 0 0 -0.2935 3.0990 -0.2385 H 0 0 0 0 0 0 -0.8983 2.2528 1.1656 H 0 0 0 0 0 0 -2.0951 2.1883 -1.6456 H 0 0 0 0 0 0 -2.7643 3.0073 -0.2591 H 0 0 0 0 0 0 -4.6592 1.8630 0.4863 H 0 0 0 0 0 0 -4.8620 -2.4340 0.6654 H 0 0 0 0 0 0 -4.7095 -1.7503 -0.9433 H 0 0 0 0 0 0 -2.5176 -2.6035 -0.1559 H 0 0 0 0 0 0 -2.6476 -1.6617 1.2982 H 0 0 0 0 0 0 -1.7169 -1.6824 -2.2354 H 0 0 0 0 0 0 -3.1482 -0.6907 -2.3982 H 0 0 0 0 0 0 -1.5643 0.0412 -2.5215 H 0 0 0 0 0 0 3.1973 -1.2259 -1.7411 H 0 0 0 0 0 0 1.7002 -0.4216 -2.1224 H 0 0 0 0 0 0 3.1579 0.5150 -1.9034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 M END > er_agonist_clustered_3D_MM.sdf > ZINC03814383 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_2_8_5_27 > 7_S_8_12_6_32 > 8_S_4_7_9_23 > 11_S_21_12_10_37 > 12_S_11_7_13_38 > 21_R_15_11_20_22 > 36.2132 > 0.000124278 > 1 $$$$ ZINC03815417 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.1866 0.5098 -1.8912 C 0 0 0 0 0 0 -2.2717 0.2406 -0.3550 C 0 0 2 0 0 0 -1.5840 1.4062 0.4068 C 0 0 0 0 0 0 -0.0366 1.4394 0.2403 C 0 0 1 0 0 0 0.6183 0.0554 0.5372 C 0 0 2 0 0 0 2.1521 0.0113 0.4266 C 0 0 0 0 0 0 2.9325 1.1425 0.7676 C 0 0 0 0 0 0 4.3375 1.1032 0.6976 C 0 0 0 0 0 0 4.9873 -0.0758 0.2932 C 0 0 0 0 0 0 4.2287 -1.2111 -0.0370 C 0 0 0 0 0 0 2.8200 -1.1793 0.0304 C 0 0 0 0 0 0 2.0590 -2.4397 -0.3512 C 0 0 0 0 0 0 0.5919 -2.4330 0.0885 C 0 0 0 0 0 0 -0.0704 -1.0915 -0.2520 C 0 0 1 0 0 0 -1.5792 -1.0721 0.0635 C 0 0 2 0 0 0 -2.4876 -2.1698 -0.4999 C 0 0 0 0 0 0 -3.9068 -1.5597 -0.4572 C 0 0 0 0 0 0 -3.7568 -0.0906 0.0244 C 0 0 1 0 0 0 -4.0803 0.0080 1.4668 C 0 0 0 0 0 0 -4.3747 0.0988 2.6484 C 0 0 0 0 0 0 -4.6644 0.7282 -0.6801 O 0 0 0 0 0 0 6.3479 -0.1279 0.2209 O 0 0 0 0 0 0 0.3849 1.8822 -1.0461 O 0 0 0 0 0 0 0.2517 3.2756 -1.2782 C 0 0 0 0 0 0 -2.6373 1.4707 -2.1394 H 0 0 0 0 0 0 -1.1724 0.5418 -2.2783 H 0 0 0 0 0 0 -2.7128 -0.2388 -2.4812 H 0 0 0 0 0 0 -2.0386 2.3553 0.1273 H 0 0 0 0 0 0 -1.7675 1.3095 1.4758 H 0 0 0 0 0 0 0.3332 2.1512 0.9784 H 0 0 0 0 0 0 0.4334 -0.1396 1.5945 H 0 0 0 0 0 0 2.4697 2.0621 1.0866 H 0 0 0 0 0 0 4.9039 1.9845 0.9581 H 0 0 0 0 0 0 4.7358 -2.1130 -0.3476 H 0 0 0 0 0 0 2.1114 -2.5367 -1.4364 H 0 0 0 0 0 0 2.5645 -3.3127 0.0636 H 0 0 0 0 0 0 0.5327 -2.6040 1.1641 H 0 0 0 0 0 0 0.0706 -3.2633 -0.3879 H 0 0 0 0 0 0 0.0845 -0.9272 -1.3176 H 0 0 0 0 0 0 -1.6490 -1.1670 1.1490 H 0 0 0 0 0 0 -2.2103 -2.4086 -1.5274 H 0 0 0 0 0 0 -2.4208 -3.0893 0.0820 H 0 0 0 0 0 0 -4.5767 -2.1465 0.1738 H 0 0 0 0 0 0 -4.3349 -1.5964 -1.4602 H 0 0 0 0 0 0 -4.6314 0.1705 3.6814 H 0 0 0 0 0 0 -5.2438 1.1266 -0.0492 H 0 0 0 0 0 0 6.7657 0.6918 0.4314 H 0 0 0 0 0 0 -0.7899 3.5947 -1.2616 H 0 0 0 0 0 0 0.8110 3.8560 -0.5437 H 0 0 0 0 0 0 0.6513 3.5143 -2.2637 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 15 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 30 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 3 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 M END > er_agonist_clustered_3D_MM.sdf > ZINC03815417 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_18_15_3_1 > 4_S_23_5_3_30 > 5_S_4_6_14_31 > 14_S_5_15_13_39 > 15_S_2_14_16_40 > 18_R_21_2_19_17 > 34.5691 > 8.75982e-05 > 1 $$$$ ZINC01999257 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.2605 -0.9343 -0.8905 C 0 0 0 0 0 0 -2.1693 -0.1727 -0.0874 C 0 0 1 0 0 0 -1.2538 -1.2003 0.6557 C 0 0 0 0 0 0 -0.3342 -2.0033 -0.2891 C 0 0 1 0 0 0 0.6030 -1.0647 -1.1010 C 0 0 2 0 0 0 1.8089 -0.3916 -0.4094 C 0 0 0 0 0 0 2.4180 -0.9408 0.7466 C 0 0 0 0 0 0 3.5469 -0.3424 1.3353 C 0 0 0 0 0 0 4.0964 0.8223 0.7760 C 0 0 0 0 0 0 3.5076 1.3864 -0.3662 C 0 0 0 0 0 0 2.3730 0.7948 -0.9604 C 0 0 0 0 0 0 1.7560 1.5228 -2.1474 C 0 0 0 0 0 0 0.5841 0.8025 -2.8254 C 0 0 0 0 0 0 -0.2703 -0.0561 -1.8800 C 0 0 2 0 0 0 -1.2945 0.7274 -0.9994 C 0 0 2 0 0 0 -0.7565 1.8359 -0.0629 C 0 0 0 0 0 0 -1.6182 1.8153 1.2081 C 0 0 0 0 0 0 -2.7882 0.8652 0.9118 C 0 0 1 0 0 0 -3.9264 1.6533 0.3827 C 0 0 0 0 0 0 -4.8756 2.3055 -0.0235 C 0 0 0 0 0 0 -3.2012 0.2330 2.1028 O 0 0 0 0 0 0 5.1901 1.4129 1.3363 O 0 0 0 0 0 0 0.3775 -3.0494 0.3652 O 0 0 0 0 0 0 -0.3994 -4.1803 0.7335 C 0 0 0 0 0 0 -3.9272 -1.4726 -0.2162 H 0 0 0 0 0 0 -3.8754 -0.2683 -1.4951 H 0 0 0 0 0 0 -2.8482 -1.6615 -1.5857 H 0 0 0 0 0 0 -1.8870 -1.8708 1.2337 H 0 0 0 0 0 0 -0.6210 -0.7016 1.3885 H 0 0 0 0 0 0 -0.9575 -2.5061 -1.0270 H 0 0 0 0 0 0 1.0786 -1.7068 -1.8436 H 0 0 0 0 0 0 2.0474 -1.8334 1.2176 H 0 0 0 0 0 0 3.9812 -0.7923 2.2153 H 0 0 0 0 0 0 3.9259 2.2917 -0.7811 H 0 0 0 0 0 0 1.4165 2.4948 -1.7889 H 0 0 0 0 0 0 2.5331 1.7318 -2.8837 H 0 0 0 0 0 0 -0.0295 1.5108 -3.3828 H 0 0 0 0 0 0 1.0079 0.1301 -3.5727 H 0 0 0 0 0 0 -0.8923 -0.6595 -2.5424 H 0 0 0 0 0 0 -1.9677 1.2337 -1.6935 H 0 0 0 0 0 0 0.2725 1.6741 0.2410 H 0 0 0 0 0 0 -0.7966 2.8081 -0.5544 H 0 0 0 0 0 0 -1.9301 2.8164 1.5113 H 0 0 0 0 0 0 -1.0172 1.4294 2.0329 H 0 0 0 0 0 0 -5.7004 2.8788 -0.3824 H 0 0 0 0 0 0 -4.0726 0.5387 2.3027 H 0 0 0 0 0 0 5.5079 0.9566 2.0993 H 0 0 0 0 0 0 0.2553 -4.9404 1.1596 H 0 0 0 0 0 0 -1.1479 -3.9376 1.4869 H 0 0 0 0 0 0 -0.8992 -4.6213 -0.1297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 15 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 30 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 3 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 M END > er_agonist_clustered_3D_MM.sdf > ZINC01999257 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_18_15_3_1 > 4_S_23_5_3_30 > 5_S_4_6_14_31 > 14_R_5_15_13_39 > 15_S_2_14_16_40 > 18_R_21_2_19_17 > 36.9168 > 0.000100417 > 1 $$$$ fmcs-1.0/sample_files/estr1.sdf000644 000770 000024 00000453762 11757300706 016747 0ustar00dalkestaff000000 000000 CHEMBL180300 SciTegic04131216282D 33 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 11 8 1 1 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 19 20 1 0 20 21 1 0 21 11 1 0 21 22 1 1 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 28 22 1 0 2 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 29 1 0 M END > CHEMBL180300 > C[C@@H](COc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c4ccc(O)cc4)N5CCCC5 > Estrogen receptor beta - 1 $$$$ CHEMBL185231 SciTegic04131216282D 36 41 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 8 1 0 18 19 1 1 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 28 27 1 1 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 33 32 1 1 33 28 1 0 33 34 1 0 34 26 1 0 22 35 1 0 35 36 2 0 36 19 1 0 M END > CHEMBL185231 > Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(OCCN5C[C@H]6CCCC[C@H]6C5)cc4 > Estrogen receptor beta - 1 $$$$ CHEMBL184431 SciTegic04131216282D 35 39 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 16 13 1 1 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 18 1 0 24 25 1 0 25 26 1 0 26 16 1 0 26 27 1 1 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 33 27 1 0 6 34 1 0 34 35 1 0 35 3 1 0 M END > CHEMBL184431 > OCC1CCN(CCOc2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5)CC1 > Estrogen receptor beta - 1 $$$$ CHEMBL184367 SciTegic04131216282D 35 40 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 8 1 0 18 19 1 1 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 26 1 0 31 32 1 0 32 33 1 0 33 27 1 0 22 34 1 0 34 35 2 0 35 19 1 0 M END > CHEMBL184367 > Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(OCCN5C6CCCC5CC6)cc4 > Estrogen receptor beta - 1 $$$$ CHEMBL183092 SciTegic04131216282D 34 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 3 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 17 14 1 1 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 19 1 0 25 26 1 0 26 27 1 0 27 17 1 0 27 28 1 1 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 31 33 1 0 33 34 2 0 34 28 1 0 M END > CHEMBL183092 > CC[C@@H](CN1CCCC1)Oc2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5 > Estrogen receptor beta - 1 $$$$ CHEMBL304552 SciTegic04131216282D 33 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 8 1 0 18 19 1 1 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 26 1 0 22 32 1 0 32 33 2 0 33 19 1 0 M END > CHEMBL304552 > Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(OCCN5CCCCC5)cc4 > Estrogen receptor beta - 1 $$$$ CHEMBL183086 SciTegic04131216282D 34 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 3 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 17 14 1 1 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 19 1 0 25 26 1 0 26 27 1 0 27 17 1 0 27 28 1 1 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 31 33 1 0 33 34 2 0 34 28 1 0 M END > CHEMBL183086 > CC[C@H](CN1CCCC1)Oc2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5 > Estrogen receptor beta - 1 $$$$ CHEMBL183344 SciTegic04131216282D 33 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 16 13 1 1 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 18 1 0 24 25 1 0 25 26 1 0 26 16 1 0 26 27 1 1 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 33 27 1 0 M END > CHEMBL183344 > C[C@H]1CCCN1CCOc2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5 > Estrogen receptor beta - 1 $$$$ CHEMBL181944 SciTegic04131216282D 33 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 4 1 0 2 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 16 13 1 1 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 18 1 0 24 25 1 0 25 26 1 0 26 16 1 0 26 27 1 1 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 33 27 1 0 M END > CHEMBL181944 > C[C@@H](CN1CCCC1)Oc2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5 > Estrogen receptor beta - 1 $$$$ CHEMBL183049 SciTegic04131216282D 33 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 15 12 1 1 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 17 1 0 23 24 1 0 24 25 1 0 25 15 1 0 25 26 1 1 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 2 0 32 26 1 0 5 33 1 0 33 2 1 0 M END > CHEMBL183049 > C[C@H]1CCN(CCOc2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5)C1 > Estrogen receptor beta - 1 $$$$ CHEMBL182980 SciTegic04131216282D 34 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 14 11 1 1 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 16 1 0 22 23 1 0 23 24 1 0 24 14 1 0 24 25 1 1 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 31 25 1 0 4 32 1 0 32 33 1 0 33 2 1 0 33 34 1 1 M END > CHEMBL182980 > C[C@H]1CN(CCOc2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5)C[C@@H]1C > Estrogen receptor beta - 1 $$$$ CHEMBL362623 SciTegic04131216282D 32 36 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 8 1 0 18 19 1 1 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 26 1 0 22 31 1 0 31 32 2 0 32 19 1 0 M END > CHEMBL362623 > Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(OCCN5CCCC5)cc4 > Estrogen receptor beta - 1 $$$$ CHEMBL68489 SciTegic04131216282D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 8 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 26 1 0 22 32 1 0 32 33 2 0 33 19 1 0 M END > CHEMBL68489 > Oc1ccc(cc1)C2Sc3cc(O)ccc3OC2c4ccc(OCCN5CCCCC5)cc4 > Estrogen receptor beta - 1 $$$$ CHEMBL183584 SciTegic04131216282D 33 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 15 12 1 1 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 17 1 0 23 24 1 0 24 25 1 0 25 15 1 0 25 26 1 1 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 2 0 32 26 1 0 5 33 1 0 33 2 1 0 M END > CHEMBL183584 > C[C@@H]1CCN(CCOc2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5)C1 > Estrogen receptor beta - 1 $$$$ CHEMBL184202 SciTegic04131216282D 33 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 8 1 0 18 19 1 1 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 28 1 0 30 31 1 0 31 26 1 0 22 32 1 0 32 33 2 0 33 19 1 0 M END > CHEMBL184202 > Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(OCCN5CC6CC6C5)cc4 > Estrogen receptor beta - 1 $$$$ CHEMBL340606 SciTegic04131216282D 31 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 8 1 0 18 19 1 1 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 25 1 0 M END > CHEMBL340606 > Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(cc4)N5CCCNCC5 > Estrogen receptor beta - 1 $$$$ CHEMBL183399 SciTegic04131216282D 34 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 11 8 1 1 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 19 20 1 0 20 21 1 0 21 11 1 0 21 22 1 1 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 28 22 1 0 2 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 1 32 34 1 0 34 29 1 0 M END > CHEMBL183399 > C[C@H](COc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c4ccc(O)cc4)N5CC[C@@H](C)C5 > Estrogen receptor beta - 1 $$$$ CHEMBL182404 SciTegic04131216282D 34 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 11 8 1 1 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 19 20 1 0 20 21 1 0 21 11 1 0 21 22 1 1 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 28 22 1 0 2 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 1 32 34 1 0 34 29 1 0 M END > CHEMBL182404 > C[C@@H](COc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c4ccc(O)cc4)N5CC[C@H](C)C5 > Estrogen receptor beta - 1 $$$$ CHEMBL184371 SciTegic04131216282D 38 44 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 8 1 0 18 19 1 1 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 28 1 0 32 34 1 0 34 35 1 0 35 26 1 0 35 36 1 0 36 30 1 0 22 37 1 0 37 38 2 0 38 19 1 0 M END > CHEMBL184371 > Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(OCCN5CC6CC7CC(C6)CC5C7)cc4 > Estrogen receptor beta - 1 $$$$ CHEMBL183411 SciTegic04131216282D 34 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 16 13 1 1 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 18 1 0 24 25 1 0 25 26 1 0 26 16 1 0 26 27 1 1 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 33 27 1 0 6 34 1 0 34 3 1 0 M END > CHEMBL183411 > CCC1CCN(CCOc2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5)C1 > Estrogen receptor beta - 1 $$$$ CHEMBL367574 SciTegic04131216282D 34 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 14 11 1 1 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 16 1 0 22 23 1 0 23 24 1 0 24 14 1 0 24 25 1 1 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 31 25 1 0 4 32 1 0 32 33 1 0 33 2 1 0 33 34 1 1 M END > CHEMBL367574 > C[C@@H]1CN(CCOc2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5)C[C@@H]1C > Estrogen receptor beta - 1 $$$$ CHEMBL183263 SciTegic04131216282D 35 39 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 13 10 1 1 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 15 1 0 21 22 1 0 22 23 1 0 23 13 1 0 23 24 1 1 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 30 24 1 0 4 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 31 1 0 M END > CHEMBL183263 > CC(C)[C@@H](COc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c4ccc(O)cc4)N5CCCC5 > Estrogen receptor beta - 1 $$$$ CHEMBL182402 SciTegic04131216282D 34 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 11 8 1 1 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 19 20 1 0 20 21 1 0 21 11 1 0 21 22 1 1 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 28 22 1 0 2 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 1 32 34 1 0 34 29 1 0 M END > CHEMBL182402 > C[C@@H](COc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c4ccc(O)cc4)N5CC[C@@H](C)C5 > Estrogen receptor beta - 1 $$$$ CHEMBL182979 SciTegic04131216282D 33 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 8 1 0 18 19 1 1 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 28 1 0 30 31 1 0 31 26 1 0 22 32 1 0 32 33 2 0 33 19 1 0 M END > CHEMBL182979 > Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(OCCC5CC6CC6C5)cc4 > Estrogen receptor beta - 1 $$$$ CHEMBL184679 SciTegic04131216282D 33 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 8 1 0 18 19 1 1 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 1 29 31 1 0 31 26 1 0 22 32 1 0 32 33 2 0 33 19 1 0 M END > CHEMBL184679 > Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(OCCN5CC[C@@H](F)C5)cc4 > Estrogen receptor beta - 1 $$$$ CHEMBL427324 SciTegic04131216282D 35 39 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 4 2 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 17 14 1 1 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 19 1 0 25 26 1 0 26 27 1 0 27 17 1 0 27 28 1 1 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 31 33 1 0 33 34 2 0 34 28 1 0 7 35 1 0 35 4 1 0 M END > CHEMBL427324 > CC(C)[C@H]1CCN(CCOc2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5)C1 > Estrogen receptor beta - 1 $$$$ CHEMBL433769 SciTegic04131216282D 35 40 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 8 1 0 18 19 1 1 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 28 27 1 1 28 29 1 0 29 30 1 0 30 31 1 0 32 31 1 1 32 28 1 0 32 33 1 0 33 26 1 0 22 34 1 0 34 35 2 0 35 19 1 0 M END > CHEMBL433769 > Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(OCCN5C[C@H]6CCC[C@H]6C5)cc4 > Estrogen receptor beta - 1 $$$$ CHEMBL184598 SciTegic04131216282D 34 39 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 8 1 0 18 19 1 1 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 28 1 0 31 32 1 0 32 26 1 0 22 33 1 0 33 34 2 0 34 19 1 0 M END > CHEMBL184598 > Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(OCCN5CC6CCC6C5)cc4 > Estrogen receptor beta - 1 $$$$ CHEMBL121720 SciTegic04131216282D 32 36 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 3 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 15 12 1 1 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 17 1 0 23 24 1 0 24 25 1 0 25 15 1 0 25 26 1 1 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 2 0 32 26 1 0 M END > CHEMBL121720 > CCN1CCN(CC1)c2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5 > Estrogen receptor beta - 1 $$$$ CHEMBL185480 SciTegic04131216282D 37 42 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 8 1 0 18 19 1 1 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 26 1 0 29 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 29 1 0 22 36 1 0 36 37 2 0 37 19 1 0 M END > CHEMBL185480 > Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(OCCN5CCC6(CC5)OCCO6)cc4 > Estrogen receptor beta - 1 $$$$ CHEMBL183090 SciTegic04131216282D 35 39 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 11 8 1 1 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 2 0 20 13 1 0 20 21 1 0 21 22 1 0 22 11 1 0 22 23 1 1 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 29 23 1 0 2 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 1 33 35 1 0 35 30 1 0 M END > CHEMBL183090 > C[C@@H](COc1ccc(cc1)[C@@H]2Oc3ccc(O)c(F)c3S[C@@H]2c4ccc(O)cc4)N5CC[C@@H](C)C5 > Estrogen receptor beta - 1 $$$$ CHEMBL92720 SciTegic04131216282D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 11 1 0 17 18 1 0 18 19 1 0 19 9 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 27 1 0 23 33 1 0 33 34 2 0 34 20 1 0 M END > CHEMBL92720 > COc1ccc(cc1)C2Sc3cc(O)ccc3OC2c4ccc(OCCN5CCCCC5)cc4 > Estrogen receptor beta - 1 $$$$ CHEMBL183489 SciTegic04131216282D 33 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 16 13 1 1 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 18 1 0 24 25 1 0 25 26 1 0 26 16 1 0 26 27 1 1 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 33 27 1 0 M END > CHEMBL183489 > C[C@@H]1CCCN1CCOc2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5 > Estrogen receptor beta - 1 $$$$ CHEMBL361601 SciTegic04131216282D 35 39 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 4 2 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 17 14 1 1 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 19 1 0 25 26 1 0 26 27 1 0 27 17 1 0 27 28 1 1 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 31 33 1 0 33 34 2 0 34 28 1 0 7 35 1 0 35 4 1 0 M END > CHEMBL361601 > CC(C)[C@@H]1CCN(CCOc2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5)C1 > Estrogen receptor beta - 1 $$$$ CHEMBL180792 SciTegic04131216282D 33 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 11 8 1 1 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 19 20 1 0 20 21 1 0 21 11 1 0 21 22 1 1 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 28 22 1 0 2 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 29 1 0 M END > CHEMBL180792 > C[C@H](COc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c4ccc(O)cc4)N5CCCC5 > Estrogen receptor beta - 1 $$$$ CHEMBL183044 SciTegic04131216282D 33 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 4 1 0 2 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 16 13 1 1 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 18 1 0 24 25 1 0 25 26 1 0 26 16 1 0 26 27 1 1 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 33 27 1 0 M END > CHEMBL183044 > C[C@H](CN1CCCC1)Oc2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5 > Estrogen receptor beta - 1 $$$$ CHEMBL365484 SciTegic04131216282D 36 40 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 17 14 1 1 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 19 1 0 25 26 1 0 26 27 1 0 27 17 1 0 27 28 1 1 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 31 33 1 0 33 34 2 0 34 28 1 0 7 35 1 0 35 36 1 0 36 4 1 0 M END > CHEMBL365484 > OCCC1CCN(CCOc2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5)CC1 > Estrogen receptor beta - 1 $$$$ CHEMBL359774 SciTegic04131216282D 34 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 3 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 17 14 1 1 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 19 1 0 25 26 1 0 26 27 1 0 27 17 1 0 27 28 1 1 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 31 33 1 0 33 34 2 0 34 28 1 0 M END > CHEMBL359774 > OC[C@@H]1CCCN1CCOc2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5 > Estrogen receptor beta - 1 $$$$ CHEMBL185114 SciTegic04131216282D 33 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 15 12 1 1 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 17 1 0 23 24 1 0 24 25 1 0 25 15 1 0 25 26 1 1 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 2 0 32 26 1 0 5 33 1 0 33 2 1 0 M END > CHEMBL185114 > O[C@@H]1CCN(CCOc2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5)C1 > Estrogen receptor beta - 1 $$$$ CHEMBL361751 SciTegic04131216282D 33 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 8 1 0 18 19 1 1 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 27 1 0 22 32 1 0 32 33 2 0 33 19 1 0 M END > CHEMBL361751 > Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(OCCCN5CCCC5)cc4 > Estrogen receptor beta - 1 $$$$ CHEMBL179852 SciTegic04131216282D 34 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 12 9 1 1 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 14 1 0 20 21 1 0 21 22 1 0 22 12 1 0 22 23 1 1 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 29 23 1 0 2 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 30 1 0 M END > CHEMBL179852 > CC(C)(COc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c4ccc(O)cc4)N5CCCC5 > Estrogen receptor beta - 1 $$$$ CHEMBL183388 SciTegic04131216282D 34 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 16 13 1 1 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 18 1 0 24 25 1 0 25 26 1 0 26 16 1 0 26 27 1 1 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 33 27 1 0 6 34 1 0 34 3 1 0 M END > CHEMBL183388 > CC[C@@H]1CCN(CCOc2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5)C1 > Estrogen receptor beta - 1 $$$$ CHEMBL369545 SciTegic04131216282D 34 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 12 9 1 1 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 14 1 0 20 21 1 0 21 22 1 0 22 12 1 0 22 23 1 1 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 29 23 1 0 3 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 30 1 0 M END > CHEMBL369545 > CC[C@H](COc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c4ccc(O)cc4)N5CCCC5 > Estrogen receptor beta - 1 $$$$ CHEMBL183084 SciTegic04131216282D 34 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 8 1 0 18 19 1 1 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 26 1 0 22 33 1 0 33 34 2 0 34 19 1 0 M END > CHEMBL183084 > Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(OCCN5CCC(F)CC5)cc4 > Estrogen receptor beta - 1 $$$$ CHEMBL184372 SciTegic04131216282D 34 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 15 12 1 1 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 17 1 0 23 24 1 0 24 25 1 0 25 15 1 0 25 26 1 1 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 2 0 32 26 1 0 5 33 1 0 33 34 1 0 34 2 1 0 M END > CHEMBL184372 > OC1CCN(CCOc2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5)CC1 > Estrogen receptor beta - 1 $$$$ CHEMBL362718 SciTegic04131216282D 33 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 8 1 0 18 19 1 1 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 26 1 0 22 32 1 0 32 33 2 0 33 19 1 0 M END > CHEMBL362718 > Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(OCCN5CCSCC5)cc4 > Estrogen receptor beta - 1 $$$$ CHEMBL125119 SciTegic04131216282D 30 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 8 1 0 18 19 1 1 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 25 1 0 M END > CHEMBL125119 > Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(cc4)C5CCNCC5 > Estrogen receptor beta - 1 $$$$ CHEMBL361056 SciTegic04131216282D 35 40 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 8 1 0 18 19 1 1 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 26 1 0 31 32 1 0 32 33 1 0 33 28 1 0 22 34 1 0 34 35 2 0 35 19 1 0 M END > CHEMBL361056 > Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(OCCN5CC6CCC5CC6)cc4 > Estrogen receptor beta - 1 $$$$ CHEMBL182902 SciTegic04131216282D 34 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 11 8 1 1 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 19 20 1 0 20 21 1 0 21 11 1 0 21 22 1 1 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 28 22 1 0 2 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 1 32 34 1 0 34 29 1 0 M END > CHEMBL182902 > C[C@H](COc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c4ccc(O)cc4)N5CC[C@H](C)C5 > Estrogen receptor beta - 1 $$$$ CHEMBL183467 SciTegic04131216282D 34 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 14 11 1 1 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 16 1 0 22 23 1 0 23 24 1 0 24 14 1 0 24 25 1 1 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 31 25 1 0 4 32 1 0 32 33 1 0 33 2 1 0 33 34 1 1 M END > CHEMBL183467 > C[C@@H]1CN(CCOc2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5)C[C@H]1C > Estrogen receptor beta - 1 $$$$ CHEMBL184491 SciTegic04131216282D 36 40 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 17 14 1 1 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 19 1 0 25 26 1 0 26 27 1 0 27 17 1 0 27 28 1 1 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 31 33 1 0 33 34 2 0 34 28 1 0 7 35 1 0 35 36 1 0 36 4 1 0 M END > CHEMBL184491 > NC(=O)C1CCN(CCOc2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5)CC1 > Estrogen receptor beta - 1 $$$$ CHEMBL360802 SciTegic04131216282D 34 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 3 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 17 14 1 1 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 19 1 0 25 26 1 0 26 27 1 0 27 17 1 0 27 28 1 1 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 31 33 1 0 33 34 2 0 34 28 1 0 M END > CHEMBL360802 > OC[C@H]1CCCN1CCOc2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5 > Estrogen receptor beta - 1 $$$$ CHEMBL121978 SciTegic04131216282D 31 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 14 11 1 1 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 16 1 0 22 23 1 0 23 24 1 0 24 14 1 0 24 25 1 1 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 31 25 1 0 M END > CHEMBL121978 > CN1CCN(CC1)c2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5 > Estrogen receptor beta - 1 $$$$ CHEMBL329892 SciTegic04131216282D 34 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 10 1 0 17 18 1 0 18 19 1 0 19 8 1 0 19 20 1 1 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 27 1 0 23 33 1 0 33 34 2 0 34 20 1 0 M END > CHEMBL329892 > Oc1ccc(cc1)[C@H]2Sc3c(F)c(O)ccc3O[C@H]2c4ccc(OCCN5CCCCC5)cc4 > Estrogen receptor beta - 1 $$$$ CHEMBL182887 SciTegic04131216282D 34 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 16 13 1 1 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 18 1 0 24 25 1 0 25 26 1 0 26 16 1 0 26 27 1 1 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 33 27 1 0 6 34 1 0 34 2 1 0 M END > CHEMBL182887 > CC1(C)CCN(CCOc2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5)C1 > Estrogen receptor beta - 1 $$$$ CHEMBL340111 SciTegic04131216282D 31 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 8 1 0 18 19 1 1 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 24 1 0 22 30 1 0 30 31 2 0 31 19 1 0 M END > CHEMBL340111 > Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(CN5CCCCC5)cc4 > Estrogen receptor beta - 1 $$$$ CHEMBL183371 SciTegic04131216282D 34 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 17 14 1 1 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 19 1 0 25 26 1 0 26 27 1 0 27 17 1 0 27 28 1 1 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 31 33 1 0 33 34 2 0 34 28 1 0 M END > CHEMBL183371 > CC1(C)CCCN1CCOc2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5 > Estrogen receptor beta - 1 $$$$ CHEMBL182794 SciTegic04131216282D 35 39 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 13 10 1 1 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 15 1 0 21 22 1 0 22 23 1 0 23 13 1 0 23 24 1 1 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 30 24 1 0 4 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 31 1 0 M END > CHEMBL182794 > CC(C)[C@H](COc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c4ccc(O)cc4)N5CCCC5 > Estrogen receptor beta - 1 $$$$ CHEMBL122237 SciTegic04131216282D 34 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 8 1 0 18 19 1 1 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 27 1 0 22 33 1 0 33 34 2 0 34 19 1 0 M END > CHEMBL122237 > Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(COCCN5CCCCC5)cc4 > Estrogen receptor beta - 1 $$$$ CHEMBL367350 SciTegic04131216282D 34 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 12 9 1 1 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 14 1 0 20 21 1 0 21 22 1 0 22 12 1 0 22 23 1 1 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 29 23 1 0 3 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 30 1 0 M END > CHEMBL367350 > CC[C@@H](COc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c4ccc(O)cc4)N5CCCC5 > Estrogen receptor beta - 1 $$$$ CHEMBL181862 SciTegic04131216282D 33 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 8 1 0 18 19 1 1 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 29 28 1 1 29 30 1 0 31 30 1 1 31 26 1 0 31 29 1 0 22 32 1 0 32 33 2 0 33 19 1 0 M END > CHEMBL181862 > Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(OCCN5CC[C@@H]6C[C@H]56)cc4 > Estrogen receptor beta - 1 $$$$ CHEMBL368688 SciTegic04131216282D 34 39 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 8 1 0 18 19 1 1 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 26 1 0 30 31 1 0 31 32 1 0 32 27 1 0 22 33 1 0 33 34 2 0 34 19 1 0 M END > CHEMBL368688 > Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(OCCN5C6CCC5CC6)cc4 > Estrogen receptor beta - 1 $$$$ CHEMBL184974 SciTegic04131216282D 37 42 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 8 1 0 18 19 1 1 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 29 1 0 29 34 1 0 34 35 1 0 35 26 1 0 22 36 1 0 36 37 2 0 37 19 1 0 M END > CHEMBL184974 > Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(OCCN5CCC6(CCCC6)CC5)cc4 > Estrogen receptor beta - 1 $$$$ CHEMBL334096 SciTegic04131216282D 30 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 8 1 0 18 19 1 1 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 22 25 1 0 25 26 2 3 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 25 1 0 M END > CHEMBL334096 > Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(cc4)C5=CCNCC5 > Estrogen receptor beta - 1 $$$$ CHEMBL121879 SciTegic04131216282D 32 36 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 2 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 15 12 1 1 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 17 1 0 23 24 1 0 24 25 1 0 25 15 1 0 25 26 1 1 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 2 0 32 26 1 0 M END > CHEMBL121879 > CN1CCCN(CC1)c2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5 > Estrogen receptor beta - 1 $$$$ CHEMBL184421 SciTegic04131216282D 33 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 8 1 0 18 19 1 1 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 29 28 1 1 29 30 1 0 31 30 1 1 31 26 1 0 31 29 1 0 22 32 1 0 32 33 2 0 33 19 1 0 M END > CHEMBL184421 > Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(OCCN5CC[C@H]6C[C@@H]56)cc4 > Estrogen receptor beta - 1 $$$$ CHEMBL184360 SciTegic04131216282D 36 41 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 8 1 0 18 19 1 1 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 26 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 27 1 0 22 35 1 0 35 36 2 0 36 19 1 0 M END > CHEMBL184360 > Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(OCCN5C6CCCC5CCC6)cc4 > Estrogen receptor beta - 1 $$$$ CHEMBL332625 SciTegic04131216282D 30 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 8 1 0 18 19 1 1 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 25 1 0 M END > CHEMBL332625 > Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(cc4)N5CCNCC5 > Estrogen receptor beta - 1 $$$$ CHEMBL434525 SciTegic04131216282D 34 39 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 8 1 0 18 19 1 1 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 26 1 0 30 31 1 0 31 32 1 0 32 28 1 0 22 33 1 0 33 34 2 0 34 19 1 0 M END > CHEMBL434525 > Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(OCCN5CC6CC5CO6)cc4 > Estrogen receptor beta - 1 $$$$ CHEMBL185083 SciTegic04131216282D 34 39 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 8 1 0 18 19 1 1 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 28 1 0 28 32 1 0 32 26 1 0 22 33 1 0 33 34 2 0 34 19 1 0 M END > CHEMBL185083 > Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(OCCN5CC6(CCC6)C5)cc4 > Estrogen receptor beta - 1 $$$$ CHEMBL185383 SciTegic04131216282D 35 39 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 8 1 0 18 19 1 1 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 2 0 29 32 1 0 32 33 1 0 33 26 1 0 22 34 1 0 34 35 2 0 35 19 1 0 M END > CHEMBL185383 > Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(OCCN5CCS(=O)(=O)CC5)cc4 > Estrogen receptor beta - 1 $$$$ CHEMBL124474 SciTegic04131216282D 33 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 8 1 0 18 19 1 1 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 26 1 0 22 32 1 0 32 33 2 0 33 19 1 0 M END > CHEMBL124474 > Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(CCCN5CCCCC5)cc4 > Estrogen receptor beta - 1 $$$$ CHEMBL435696 SciTegic04131216282D 35 39 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 8 1 0 18 19 1 1 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 29 32 1 0 32 33 1 0 33 26 1 0 22 34 1 0 34 35 2 0 35 19 1 0 M END > CHEMBL435696 > Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(OCCN5CCC(F)(F)CC5)cc4 > Estrogen receptor beta - 1 $$$$ fmcs-1.0/sample_files/estr2.sdf000644 000770 000024 00000173252 11757300706 016741 0ustar00dalkestaff000000 000000 CHEMBL77135 SciTegic04131216282D 21 24 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 1 11 13 1 0 13 14 1 0 14 15 1 0 15 5 1 0 15 9 1 0 15 16 1 1 6 17 1 0 17 2 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 2 1 0 20 21 1 1 M END > CHEMBL77135 > C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CC[C@@H]2O > Estrogen receptor beta - 2 $$$$ CHEMBL383253 SciTegic04131216282D 23 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 7 9 1 0 9 10 1 0 10 4 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 17 19 1 0 19 14 1 0 19 20 1 1 19 21 1 0 21 22 1 0 22 23 1 0 23 4 1 0 23 13 1 0 M END > CHEMBL383253 > C\C=C/[C@]12CC[C@H](O)CC1=CCC3C4CC[C@H](O)[C@@]4(C)CCC23 > Estrogen receptor beta - 2 $$$$ CHEMBL382097 SciTegic04131216282D 22 25 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 1 6 8 1 0 8 9 1 0 9 3 1 0 9 10 2 3 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 1 16 18 1 0 18 13 1 0 18 19 1 1 18 20 1 0 20 21 1 0 21 22 1 0 22 3 1 0 22 12 1 0 M END > CHEMBL382097 > CC[C@]12CC[C@H](O)CC1=CCC3C4CC[C@H](O)[C@@]4(C)CCC23 > Estrogen receptor beta - 2 $$$$ CHEMBL369991 SciTegic04131216282D 24 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 8 10 1 0 10 11 1 0 11 5 1 0 11 12 2 3 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 1 18 20 1 0 20 15 1 0 20 21 1 1 20 22 1 0 22 23 1 0 23 24 1 0 24 5 1 0 24 14 1 0 M END > CHEMBL369991 > CC\C=C/[C@]12CC[C@H](O)CC1=CCC3C4CC[C@H](O)[C@@]4(C)CCC23 > Estrogen receptor beta - 2 $$$$ CHEMBL246341 SciTegic04131216282D 23 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 1 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 1 11 12 1 0 12 13 2 3 14 13 1 1 14 5 1 0 14 9 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 10 1 0 17 18 1 1 6 19 1 0 19 2 1 0 19 20 1 1 20 21 1 0 21 22 1 0 22 2 1 0 22 23 1 1 M END > CHEMBL246341 > C[C@]12CC[C@H]3[C@@H](CC=C4[C@H]5CC=C[C@@]34CC[C@@H]5O)[C@@H]1CC[C@@H]2O > Estrogen receptor beta - 2 $$$$ CHEMBL397343 SciTegic04131216282D 22 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 1 7 8 1 0 8 9 2 3 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 14 13 1 1 14 5 1 0 14 9 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 11 1 0 6 18 1 0 18 2 1 0 18 19 1 1 19 20 1 0 20 21 1 0 21 2 1 0 21 22 1 1 M END > CHEMBL397343 > C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H]5CC[C@]34CCO5)[C@@H]1CC[C@@H]2O > Estrogen receptor beta - 2 $$$$ CHEMBL380978 SciTegic04131216282D 22 25 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 1 11 13 1 0 13 14 1 0 14 15 1 0 15 5 1 0 15 9 1 0 15 16 1 1 16 17 2 0 6 18 1 0 18 2 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 2 1 0 21 22 1 1 M END > CHEMBL380978 > C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C=O)C1CC[C@@H]2O > Estrogen receptor beta - 2 $$$$ CHEMBL204389 SciTegic04131216282D 24 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 8 10 1 0 10 11 1 0 11 5 1 0 11 12 2 3 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 1 18 20 1 0 20 15 1 0 20 21 1 1 20 22 1 0 22 23 1 0 23 24 1 0 24 5 1 0 24 14 1 0 M END > CHEMBL204389 > CO\C=C\[C@]12CC[C@H](O)CC1=CCC3C4CC[C@H](O)[C@@]4(C)CCC23 > Estrogen receptor beta - 2 $$$$ CHEMBL373019 SciTegic04131216282D 22 25 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 1 11 13 1 0 13 14 1 0 14 15 1 0 15 5 1 0 15 9 1 0 15 16 1 1 16 17 2 0 6 18 1 0 18 2 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 2 1 0 21 22 1 1 M END > CHEMBL373019 > C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C=C)C1CC[C@@H]2O > Estrogen receptor beta - 2 $$$$ CHEMBL250109 SciTegic04131216282D 23 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 1 1 1 2 3 1 0 2 4 1 0 4 5 1 0 6 5 1 1 6 7 1 0 7 8 1 1 8 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 12 13 1 1 12 14 1 0 14 15 1 0 15 16 1 0 16 10 1 0 16 17 1 1 17 18 2 0 16 19 1 0 19 7 1 0 19 20 1 1 20 21 1 0 21 22 1 0 22 2 1 0 22 6 1 0 22 23 1 1 M END > CHEMBL250109 > C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C=C)[C@H]3CC[C@]12C > Estrogen receptor beta - 2 $$$$ CHEMBL246139 SciTegic04131216282D 23 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 1 2 1 0 2 3 2 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 7 9 1 0 9 10 1 0 10 4 1 0 10 11 2 3 11 12 1 0 13 12 1 1 13 14 1 0 14 15 1 1 15 16 1 0 16 17 1 0 17 18 1 1 17 19 1 0 19 14 1 0 19 20 1 1 19 21 1 0 21 22 1 0 23 22 1 1 23 4 1 0 23 13 1 0 M END > CHEMBL246139 > C\C=C/[C@]12CC[C@H](O)CC1=CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23 > Estrogen receptor beta - 2 $$$$ CHEMBL392000 SciTegic04131216282D 25 28 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 1 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 1 11 12 1 0 12 13 2 0 10 14 1 0 14 15 1 1 14 16 1 0 16 17 1 0 17 18 1 0 18 5 1 0 18 9 1 0 18 19 1 1 19 20 2 0 6 21 1 0 21 2 1 0 21 22 1 1 22 23 1 0 23 24 1 0 24 2 1 0 24 25 1 1 M END > CHEMBL392000 > C[C@]12CC[C@H]3[C@@H](CC=C4[C@@H](CC=C)[C@@H](O)CC[C@]34C=C)[C@@H]1CC[C@@H]2O > Estrogen receptor beta - 2 $$$$ CHEMBL251515 SciTegic04131216282D 23 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 1 1 1 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 1 7 8 2 0 6 9 1 0 9 10 1 1 10 11 1 0 11 12 1 0 12 13 1 1 12 14 1 0 14 15 1 1 14 16 1 0 16 17 1 0 18 17 1 1 18 12 1 0 18 19 1 0 19 9 1 0 19 20 1 1 20 21 1 0 21 22 2 3 22 6 1 0 22 23 1 0 23 2 1 0 M END > CHEMBL251515 > C[C@@]1(O)CC[C@]2(C=C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC=C2C1 > Estrogen receptor beta - 2 $$$$ CHEMBL245378 SciTegic04131216282D 22 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 1 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 1 11 12 1 0 13 12 1 1 13 5 1 0 13 9 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 10 1 0 16 17 1 1 6 18 1 0 18 2 1 0 18 19 1 1 19 20 1 0 20 21 1 0 21 2 1 0 21 22 1 1 M END > CHEMBL245378 > C[C@]12CC[C@H]3[C@@H](CC=C4[C@H]5CC[C@@]34CC[C@@H]5O)[C@@H]1CC[C@@H]2O > Estrogen receptor beta - 2 $$$$ CHEMBL440283 SciTegic04131216282D 21 24 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 1 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 1 11 13 1 0 13 14 1 0 14 15 1 0 15 5 1 0 15 9 1 0 15 16 1 1 6 17 1 0 17 2 1 0 17 18 1 1 18 19 1 0 19 20 1 0 20 2 1 0 20 21 1 1 M END > CHEMBL440283 > C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O > Estrogen receptor beta - 2 $$$$ CHEMBL382632 SciTegic04131216282D 22 25 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 1 11 13 1 0 13 14 1 0 14 15 1 0 15 5 1 0 15 9 1 0 15 16 1 1 16 17 1 0 6 18 1 0 18 2 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 2 1 0 21 22 1 1 M END > CHEMBL382632 > C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34CO)C1CC[C@@H]2O > Estrogen receptor beta - 2 $$$$ CHEMBL202400 SciTegic04131216282D 23 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 1 11 13 1 0 13 14 1 0 14 15 1 0 15 5 1 0 15 9 1 0 15 16 1 1 16 17 2 0 17 18 1 0 6 19 1 0 19 2 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 2 1 0 22 23 1 1 M END > CHEMBL202400 > C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34\C=C\F)C1CC[C@@H]2O > Estrogen receptor beta - 2 $$$$ CHEMBL202007 SciTegic04131216282D 23 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 1 11 13 1 0 13 14 1 0 14 15 1 0 15 5 1 0 15 9 1 0 15 16 1 1 16 17 2 0 17 18 1 0 6 19 1 0 19 2 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 2 1 0 22 23 1 1 M END > CHEMBL202007 > C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34\C=C/F)C1CC[C@@H]2O > Estrogen receptor beta - 2 $$$$ CHEMBL245576 SciTegic04131216282D 23 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 1 7 8 1 0 8 9 2 3 10 9 1 1 10 11 1 0 11 12 1 1 11 13 1 0 14 13 1 1 14 5 1 0 14 9 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 10 1 0 17 18 2 0 6 19 1 0 19 2 1 0 19 20 1 1 20 21 1 0 21 22 1 0 22 2 1 0 22 23 1 1 M END > CHEMBL245576 > C[C@]12CC[C@H]3[C@@H](CC=C4[C@H]5[C@H](O)C[C@@]34CCC5=O)[C@@H]1CC[C@@H]2O > Estrogen receptor beta - 2 $$$$ CHEMBL391795 SciTegic04131216282D 22 25 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 1 6 8 1 0 8 9 1 0 9 3 1 0 9 10 2 3 10 11 1 0 12 11 1 1 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 16 17 1 1 16 18 1 0 18 13 1 0 18 19 1 1 18 20 1 0 20 21 1 0 22 21 1 1 22 3 1 0 22 12 1 0 M END > CHEMBL391795 > CC[C@]12CC[C@H](O)CC1=CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23 > Estrogen receptor beta - 2 $$$$ CHEMBL397344 SciTegic04131216282D 22 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 1 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 1 11 12 1 0 13 12 1 1 13 5 1 0 13 9 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 10 1 0 16 17 2 0 6 18 1 0 18 2 1 0 18 19 1 1 19 20 1 0 20 21 1 0 21 2 1 0 21 22 1 1 M END > CHEMBL397344 > C[C@]12CC[C@H]3[C@@H](CC=C4[C@H]5CC[C@@]34CCC5=O)[C@@H]1CC[C@@H]2O > Estrogen receptor beta - 2 $$$$ CHEMBL437065 SciTegic04131216282D 22 25 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 1 11 13 1 0 13 14 1 0 14 15 1 0 15 5 1 0 15 9 1 0 15 16 1 1 16 17 3 0 6 18 1 0 18 2 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 2 1 0 21 22 1 1 M END > CHEMBL437065 > C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C#C)C1CC[C@@H]2O > Estrogen receptor beta - 2 $$$$ CHEMBL379441 SciTegic04131216282D 23 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 1 11 13 1 0 13 14 1 0 14 15 1 0 15 5 1 0 15 9 1 0 15 16 1 1 16 17 2 0 17 18 1 0 6 19 1 0 19 2 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 2 1 0 22 23 1 1 M END > CHEMBL379441 > C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34\C=C/Br)C1CC[C@@H]2O > Estrogen receptor beta - 2 $$$$ CHEMBL369979 SciTegic04131216282D 23 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 1 11 13 1 0 13 14 1 0 14 15 1 0 15 5 1 0 15 9 1 0 15 16 1 1 16 17 1 0 17 18 2 0 6 19 1 0 19 2 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 2 1 0 22 23 1 1 M END > CHEMBL369979 > C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34CC=C)C1CC[C@@H]2O > Estrogen receptor beta - 2 $$$$ CHEMBL245577 SciTegic04131216282D 23 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 1 7 8 1 0 8 9 2 3 10 9 1 1 10 11 1 0 11 12 1 1 11 13 1 0 14 13 1 1 14 5 1 0 14 9 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 10 1 0 17 18 2 0 6 19 1 0 19 2 1 0 19 20 1 1 20 21 1 0 21 22 1 0 22 2 1 0 22 23 1 1 M END > CHEMBL245577 > C[C@]12CC[C@H]3[C@@H](CC=C4[C@H]5[C@@H](O)C[C@@]34CCC5=O)[C@@H]1CC[C@@H]2O > Estrogen receptor beta - 2 $$$$ CHEMBL204317 SciTegic04131216282D 23 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 1 11 13 1 0 13 14 1 0 14 15 1 0 15 5 1 0 15 9 1 0 15 16 1 1 16 17 2 0 17 18 1 0 6 19 1 0 19 2 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 2 1 0 22 23 1 1 M END > CHEMBL204317 > C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34\C=C\Br)C1CC[C@@H]2O > Estrogen receptor beta - 2 $$$$ CHEMBL202415 SciTegic04131216282D 23 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 7 9 1 0 9 10 1 0 10 4 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 17 19 1 0 19 14 1 0 19 20 1 1 19 21 1 0 21 22 1 0 22 23 1 0 23 4 1 0 23 13 1 0 M END > CHEMBL202415 > C\C=C\[C@]12CC[C@H](O)CC1=CCC3C4CC[C@H](O)[C@@]4(C)CCC23 > Estrogen receptor beta - 2 $$$$ CHEMBL245771 SciTegic04131216282D 23 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 1 7 8 1 0 8 9 2 3 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 14 13 1 1 14 5 1 0 14 9 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 11 1 0 6 19 1 0 19 2 1 0 19 20 1 1 20 21 1 0 21 22 1 0 22 2 1 0 22 23 1 1 M END > CHEMBL245771 > C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H]5CC[C@]34CC(=O)O5)[C@@H]1CC[C@@H]2O > Estrogen receptor beta - 2 $$$$ CHEMBL398841 SciTegic04131216282D 24 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 1 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 1 11 13 1 0 13 14 1 0 14 15 1 0 15 5 1 0 15 9 1 0 15 16 1 1 16 17 2 0 6 18 1 0 18 2 1 0 18 19 1 1 19 20 1 0 20 21 1 0 21 2 1 0 21 22 1 1 21 23 1 0 23 24 3 0 M END > CHEMBL398841 > C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C=C)[C@@H]1CC[C@@]2(O)C#C > Estrogen receptor beta - 2 $$$$ CHEMBL398455 SciTegic04131216282D 23 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 1 1 1 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 1 7 8 2 0 6 9 1 0 9 10 1 1 10 11 1 0 11 12 1 0 12 13 1 1 12 14 1 0 14 15 1 1 14 16 1 0 16 17 1 0 18 17 1 1 18 12 1 0 18 19 1 0 19 9 1 0 19 20 1 1 20 21 1 0 21 22 2 3 22 6 1 0 22 23 1 0 23 2 1 0 M END > CHEMBL398455 > C[C@]1(O)CC[C@]2(C=C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC=C2C1 > Estrogen receptor beta - 2 $$$$ CHEMBL201517 SciTegic04131216282D 23 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 7 9 1 0 9 10 1 0 10 4 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 17 19 1 0 19 14 1 0 19 20 1 1 19 21 1 0 21 22 1 0 22 23 1 0 23 4 1 0 23 13 1 0 M END > CHEMBL201517 > CCC[C@]12CC[C@H](O)CC1=CCC3C4CC[C@H](O)[C@@]4(C)CCC23 > Estrogen receptor beta - 2 $$$$ CHEMBL246138 SciTegic04131216282D 22 25 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 1 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 1 11 13 1 0 13 14 1 0 14 15 1 0 15 5 1 0 15 9 1 0 15 16 1 1 16 17 2 0 6 18 1 0 18 2 1 0 18 19 1 1 19 20 1 0 20 21 1 0 21 2 1 0 21 22 1 1 M END > CHEMBL246138 > C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C=C)[C@@H]1CC[C@@H]2O > Estrogen receptor beta - 2 $$$$ CHEMBL201569 SciTegic04131216282D 23 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 1 11 13 1 0 13 14 1 0 14 15 1 0 15 5 1 0 15 9 1 0 15 16 1 1 16 17 2 0 17 18 1 0 6 19 1 0 19 2 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 2 1 0 22 23 1 1 M END > CHEMBL201569 > C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34\C=C/Cl)C1CC[C@@H]2O > Estrogen receptor beta - 2 $$$$ CHEMBL201364 SciTegic04131216282D 23 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 1 11 13 1 0 13 14 1 0 14 15 1 0 15 5 1 0 15 9 1 0 15 16 1 1 16 17 1 0 17 18 2 0 6 19 1 0 19 2 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 2 1 0 22 23 1 1 M END > CHEMBL201364 > C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34CC=O)C1CC[C@@H]2O > Estrogen receptor beta - 2 $$$$ CHEMBL201809 SciTegic04131216282D 23 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 3 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 7 9 1 0 9 10 1 0 10 4 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 17 19 1 0 19 14 1 0 19 20 1 1 19 21 1 0 21 22 1 0 22 23 1 0 23 4 1 0 23 13 1 0 M END > CHEMBL201809 > CC#C[C@]12CC[C@H](O)CC1=CCC3C4CC[C@H](O)[C@@]4(C)CCC23 > Estrogen receptor beta - 2 $$$$ CHEMBL204642 SciTegic04131216282D 23 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 1 1 1 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 12 13 1 1 12 14 1 0 14 15 1 0 15 16 1 0 16 10 1 0 16 17 1 1 17 18 2 0 16 19 1 0 19 7 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 2 1 0 22 6 1 0 22 23 1 1 M END > CHEMBL204642 > C[C@]1(O)CCC2C3CC=C4C[C@@H](O)CC[C@]4(C=C)C3CC[C@]12C > Estrogen receptor beta - 2 $$$$ CHEMBL380876 SciTegic04131216282D 24 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 8 10 1 0 10 11 1 0 11 5 1 0 11 12 2 3 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 1 18 20 1 0 20 15 1 0 20 21 1 1 20 22 1 0 22 23 1 0 23 24 1 0 24 5 1 0 24 14 1 0 M END > CHEMBL380876 > CO\C=C/[C@]12CC[C@H](O)CC1=CCC3C4CC[C@H](O)[C@@]4(C)CCC23 > Estrogen receptor beta - 2 $$$$ CHEMBL245575 SciTegic04131216282D 22 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 1 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 1 11 12 1 0 13 12 1 1 13 5 1 0 13 9 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 10 1 0 16 17 1 1 6 18 1 0 18 2 1 0 18 19 1 1 19 20 1 0 20 21 1 0 21 2 1 0 21 22 1 1 M END > CHEMBL245575 > C[C@]12CC[C@H]3[C@@H](CC=C4[C@H]5CC[C@@]34CC[C@H]5O)[C@@H]1CC[C@@H]2O > Estrogen receptor beta - 2 $$$$ CHEMBL203561 SciTegic04131216282D 23 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 1 11 13 1 0 13 14 1 0 14 15 1 0 15 5 1 0 15 9 1 0 15 16 1 1 16 17 1 0 17 18 3 0 6 19 1 0 19 2 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 2 1 0 22 23 1 1 M END > CHEMBL203561 > C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34CC#C)C1CC[C@@H]2O > Estrogen receptor beta - 2 $$$$ CHEMBL370236 SciTegic04131216282D 23 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 1 11 13 1 0 13 14 1 0 14 15 1 0 15 5 1 0 15 9 1 0 15 16 1 1 16 17 2 0 17 18 1 0 6 19 1 0 19 2 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 2 1 0 22 23 1 1 M END > CHEMBL370236 > C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34\C=C\Cl)C1CC[C@@H]2O > Estrogen receptor beta - 2 $$$$ CHEMBL381566 SciTegic04131216282D 24 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 1 11 13 1 0 13 14 1 0 14 15 1 0 15 5 1 0 15 9 1 0 15 16 1 1 16 17 2 0 6 18 1 0 18 2 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 2 1 0 21 22 1 1 21 23 1 0 23 24 3 0 M END > CHEMBL381566 > C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C=C)C1CC[C@@]2(O)C#C > Estrogen receptor beta - 2 $$$$ fmcs-1.0/sample_files/fgfr1_clustered_3D_MM_2.sdf000755 000770 000024 00000430554 11754344114 022123 0ustar00dalkestaff000000 000000 ZINC03815550 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.8808 -0.3576 2.9475 C 0 0 0 0 0 0 1.3436 -0.2066 1.5867 N 0 0 0 0 0 0 2.3061 0.1742 0.5298 C 0 0 1 0 0 0 3.8003 -0.1029 0.8055 C 0 0 0 0 0 0 4.6570 0.3899 -0.3802 C 0 0 1 0 0 0 2.8409 0.0476 -1.9257 C 0 0 0 0 0 0 1.9476 -0.4987 -0.7997 C 0 0 2 0 0 0 0.4742 -0.3065 -1.0489 C 0 0 0 0 0 0 -0.4309 -0.1760 -0.0555 C 0 0 0 0 0 0 0.0006 -0.2746 1.3524 C 0 0 0 0 0 0 -0.8039 -0.4215 2.2745 O 0 0 0 0 0 0 -1.9103 0.0732 -0.3814 C 0 0 0 0 0 0 -2.4588 1.3719 0.2647 C 0 0 2 0 0 0 -3.9281 1.6147 -0.1182 C 0 0 0 0 0 0 -4.8061 0.4093 0.2501 C 0 0 0 0 0 0 -4.2814 -0.8731 -0.4130 C 0 0 0 0 0 0 -2.8125 -1.1409 -0.0420 C 0 0 1 0 0 0 -2.2607 -2.5872 -0.9303 Cl 0 0 0 0 0 0 -1.4895 2.7760 -0.2608 Cl 0 0 0 0 0 0 6.0293 0.0068 -0.1655 N 0 0 0 0 0 0 4.2355 -0.2539 -1.6123 N 0 0 1 0 0 0 1.1259 -0.5837 3.7017 H 0 0 0 0 0 0 2.3753 0.5608 3.2634 H 0 0 0 0 0 0 2.6027 -1.1733 2.9848 H 0 0 0 0 0 0 2.1942 1.2535 0.4081 H 0 0 0 0 0 0 3.9565 -1.1721 0.9627 H 0 0 0 0 0 0 4.1265 0.4048 1.7132 H 0 0 0 0 0 0 4.5881 1.4762 -0.4737 H 0 0 0 0 0 0 2.5831 -0.4282 -2.8730 H 0 0 0 0 0 0 2.7028 1.1225 -2.0548 H 0 0 0 0 0 0 2.1102 -1.5763 -0.7259 H 0 0 0 0 0 0 0.1609 -0.2630 -2.0815 H 0 0 0 0 0 0 -1.9787 0.2158 -1.4607 H 0 0 0 0 0 0 -2.3873 1.3287 1.3523 H 0 0 0 0 0 0 -4.2986 2.5104 0.3819 H 0 0 0 0 0 0 -4.0028 1.8077 -1.1894 H 0 0 0 0 0 0 -4.8243 0.2832 1.3337 H 0 0 0 0 0 0 -5.8366 0.5919 -0.0570 H 0 0 0 0 0 0 -4.8985 -1.7229 -0.1180 H 0 0 0 0 0 0 -4.3764 -0.7872 -1.4964 H 0 0 0 0 0 0 -2.7562 -1.3840 1.0198 H 0 0 0 0 0 0 6.6521 0.4975 -0.7898 H 0 0 0 0 0 0 6.3181 0.2552 0.7705 H 0 0 0 0 0 0 4.8257 0.0082 -2.3888 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 20 1 0 0 0 5 21 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 M END > fgfr1_clustered_3D_MM.sdf > ZINC03815550 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_2_7_4_25 > 5_S_21_20_4_28 > 7_S_3_6_8_31 > 13_S_19_12_14_34 > 17_R_18_12_16_41 > 9.99813 > 6.29386e-05 > 1 $$$$ ZINC03815557 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.3222 -2.7440 -2.0063 C 0 0 0 0 0 0 -2.0731 -1.2492 -2.2732 C 0 0 0 0 0 0 -1.4255 -0.5810 -1.1247 N 0 0 0 0 0 0 -2.2686 0.0343 -0.1350 C 0 0 0 0 0 0 -1.6566 0.6837 0.9500 C 0 0 0 0 0 0 -0.2055 0.7017 1.0291 C 0 0 0 0 0 0 0.5570 0.1072 0.0913 C 0 0 0 0 0 0 -0.0583 -0.5811 -1.0532 C 0 0 0 0 0 0 0.6348 -1.1362 -1.9111 O 0 0 0 0 0 0 2.0228 0.1482 0.2159 C 0 0 0 0 0 0 2.7556 1.1956 -0.3904 C 0 0 0 0 0 0 4.1617 1.2058 -0.3077 C 0 0 0 0 0 0 4.8407 0.1732 0.3670 C 0 0 0 0 0 0 4.1121 -0.8757 0.9602 C 0 0 0 0 0 0 2.7058 -0.8956 0.8834 C 0 0 0 0 0 0 1.8459 -2.2005 1.6243 Cl 0 0 0 0 0 0 1.9574 2.4811 -1.2279 Cl 0 0 0 0 0 0 -2.4945 1.2766 1.9073 C 0 0 0 0 0 0 -3.8309 1.2308 1.7989 N 0 0 0 0 0 0 -4.3000 0.5910 0.7509 C 0 0 0 0 0 0 -3.6190 0.0051 -0.2114 N 0 0 0 0 0 0 -5.6490 0.5357 0.6448 N 0 0 0 0 0 0 -1.3880 -3.2762 -1.8224 H 0 0 0 0 0 0 -2.9699 -2.8884 -1.1408 H 0 0 0 0 0 0 -2.8057 -3.2144 -2.8627 H 0 0 0 0 0 0 -3.0162 -0.7612 -2.5195 H 0 0 0 0 0 0 -1.4744 -1.1355 -3.1786 H 0 0 0 0 0 0 0.2499 1.2072 1.8691 H 0 0 0 0 0 0 4.7191 2.0082 -0.7690 H 0 0 0 0 0 0 5.9196 0.1826 0.4249 H 0 0 0 0 0 0 4.6314 -1.6725 1.4729 H 0 0 0 0 0 0 -2.0905 1.7922 2.7662 H 0 0 0 0 0 0 -6.0286 0.2594 -0.2449 H 0 0 0 0 0 0 -6.1791 1.1569 1.2323 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 21 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 18 2 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > fgfr1_clustered_3D_MM.sdf > ZINC03815557 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -98.5103 > 5.05491e-05 > 1 $$$$ ZINC03815528 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -5.4543 -1.3918 -1.4156 C 0 0 0 0 0 0 -4.5485 -1.4319 -0.3234 O 0 0 0 0 0 0 -3.3714 -0.6556 -0.5077 C 0 0 2 0 0 0 -2.3023 -1.2209 0.4399 C 0 0 0 0 0 0 -0.9642 -0.4363 0.3746 C 0 0 1 0 0 0 -1.2824 1.0509 0.6873 C 0 0 0 0 0 0 -2.3426 1.6425 -0.2551 C 0 0 1 0 0 0 -3.6431 0.8248 -0.1919 C 0 0 0 0 0 0 -2.5676 2.9833 0.1607 O 0 0 0 0 0 0 -3.1226 3.8232 -0.8402 C 0 0 0 0 0 0 0.1418 -1.0721 1.2941 C 0 0 2 0 0 0 1.2118 -0.0793 1.8135 C 0 0 0 0 0 0 2.1735 0.3317 0.6844 C 0 0 1 0 0 0 3.2795 1.2912 1.1652 C 0 0 0 0 0 0 4.1346 1.6707 0.0419 N 0 0 2 0 0 0 4.7999 0.5119 -0.5293 C 0 0 1 0 0 0 3.7525 -0.4866 -1.0674 C 0 0 0 0 0 0 2.8103 -0.9249 0.0636 C 0 0 2 0 0 0 0.9337 -2.2619 0.6651 C 0 0 1 0 0 0 0.1066 -3.3063 0.1290 N 0 0 0 0 0 0 5.6096 1.0006 -1.6179 N 0 0 0 0 0 0 1.7687 -1.8234 -0.4352 N 0 0 1 0 0 0 -6.3093 -2.0324 -1.1999 H 0 0 0 0 0 0 -5.8325 -0.3855 -1.5946 H 0 0 0 0 0 0 -4.9867 -1.7586 -2.3302 H 0 0 0 0 0 0 -3.0098 -0.7595 -1.5327 H 0 0 0 0 0 0 -2.1628 -2.2682 0.1854 H 0 0 0 0 0 0 -2.6849 -1.2106 1.4612 H 0 0 0 0 0 0 -0.6035 -0.4739 -0.6535 H 0 0 0 0 0 0 -1.6183 1.1483 1.7206 H 0 0 0 0 0 0 -0.3934 1.6719 0.5914 H 0 0 0 0 0 0 -1.9431 1.6280 -1.2712 H 0 0 0 0 0 0 -4.3739 1.2285 -0.8898 H 0 0 0 0 0 0 -4.0815 0.9118 0.8028 H 0 0 0 0 0 0 -4.1083 3.4830 -1.1572 H 0 0 0 0 0 0 -3.2334 4.8327 -0.4444 H 0 0 0 0 0 0 -2.4728 3.8787 -1.7145 H 0 0 0 0 0 0 -0.3686 -1.4451 2.1836 H 0 0 0 0 0 0 1.7887 -0.5694 2.5987 H 0 0 0 0 0 0 0.7674 0.7904 2.2948 H 0 0 0 0 0 0 1.6053 0.8522 -0.0880 H 0 0 0 0 0 0 2.8308 2.1926 1.5845 H 0 0 0 0 0 0 3.8778 0.8327 1.9541 H 0 0 0 0 0 0 4.7998 2.3726 0.3328 H 0 0 0 0 0 0 5.4365 0.0268 0.2140 H 0 0 0 0 0 0 4.2457 -1.3616 -1.4926 H 0 0 0 0 0 0 3.1789 -0.0269 -1.8746 H 0 0 0 0 0 0 3.3991 -1.4501 0.8175 H 0 0 0 0 0 0 1.5696 -2.7183 1.4274 H 0 0 0 0 0 0 0.7061 -4.0186 -0.2634 H 0 0 0 0 0 0 -0.4143 -3.7494 0.8728 H 0 0 0 0 0 0 6.4783 1.3897 -1.2827 H 0 0 0 0 0 0 5.8631 0.2331 -2.2250 H 0 0 0 0 0 0 1.1908 -1.3045 -1.0822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 22 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 54 1 0 0 0 M END > fgfr1_clustered_3D_MM.sdf > ZINC03815528 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_2_8_4_26 > 5_ANR_4_6_11_29 > 7_S_9_8_6_32 > 11_S_19_5_12_38 > 13_S_18_14_12_41 > 16_S_15_21_17_45 > 18_S_22_13_17_48 > 19_S_22_20_11_49 > 10.7918 > 8.1472e-05 > 1 $$$$ ZINC03815531 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.5778 -1.8737 -1.2545 C 0 0 0 0 0 0 4.5491 -0.8496 -1.1266 N 0 0 1 0 0 0 4.4138 -0.3771 0.2414 C 0 0 1 0 0 0 3.6332 0.9572 0.2827 C 0 0 0 0 0 0 2.1296 0.7597 -0.0208 C 0 0 1 0 0 0 1.5913 -0.3088 0.9322 C 0 0 1 0 0 0 0.1053 -0.4440 0.7217 C 0 0 0 0 0 0 -0.6765 0.5613 0.2661 C 0 0 0 0 0 0 -0.0863 1.8889 0.0119 C 0 0 0 0 0 0 -0.7853 2.8848 -0.1850 O 0 0 0 0 0 0 1.2762 1.9672 0.0034 N 0 0 0 0 0 0 1.9549 3.2605 -0.1718 C 0 0 0 0 0 0 -2.1945 0.4183 0.0538 C 0 0 0 0 0 0 -2.8808 -0.7316 0.8391 C 0 0 2 0 0 0 -4.3990 -0.7549 0.5889 C 0 0 0 0 0 0 -4.7242 -0.8564 -0.9081 C 0 0 0 0 0 0 -4.0591 0.2853 -1.6939 C 0 0 0 0 0 0 -2.5394 0.3452 -1.4549 C 0 0 2 0 0 0 -1.7584 -1.0735 -2.2135 Cl 0 0 0 0 0 0 -2.6151 -0.5423 2.5950 Cl 0 0 0 0 0 0 2.3619 -1.6195 0.7185 C 0 0 0 0 0 0 3.7691 -1.4044 1.0512 N 0 0 1 0 0 0 6.5507 -1.4996 -0.9320 H 0 0 0 0 0 0 5.3359 -2.7600 -0.6672 H 0 0 0 0 0 0 5.6654 -2.1837 -2.2965 H 0 0 0 0 0 0 4.7843 -0.0686 -1.7261 H 0 0 0 0 0 0 5.4114 -0.1929 0.6465 H 0 0 0 0 0 0 4.0904 1.6631 -0.4106 H 0 0 0 0 0 0 3.7439 1.3913 1.2776 H 0 0 0 0 0 0 2.0540 0.3724 -1.0390 H 0 0 0 0 0 0 1.7271 0.0092 1.9679 H 0 0 0 0 0 0 -0.3078 -1.4128 0.9522 H 0 0 0 0 0 0 2.5153 3.2694 -1.1066 H 0 0 0 0 0 0 1.2798 4.1168 -0.2008 H 0 0 0 0 0 0 2.6446 3.4462 0.6511 H 0 0 0 0 0 0 -2.6473 1.3333 0.4405 H 0 0 0 0 0 0 -2.4665 -1.6980 0.5502 H 0 0 0 0 0 0 -4.8521 0.1488 0.9992 H 0 0 0 0 0 0 -4.8498 -1.5925 1.1226 H 0 0 0 0 0 0 -5.8043 -0.8283 -1.0563 H 0 0 0 0 0 0 -4.3881 -1.8197 -1.2942 H 0 0 0 0 0 0 -4.2654 0.1772 -2.7594 H 0 0 0 0 0 0 -4.5051 1.2346 -1.3933 H 0 0 0 0 0 0 -2.1434 1.2231 -1.9685 H 0 0 0 0 0 0 1.9643 -2.4024 1.3653 H 0 0 0 0 0 0 2.2627 -1.9713 -0.3102 H 0 0 0 0 0 0 4.2734 -2.2727 0.9520 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 M END > fgfr1_clustered_3D_MM.sdf > ZINC03815531 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_22_2_4_27 > 5_S_11_6_4_30 > 6_S_5_21_7_31 > 14_S_20_13_15_37 > 18_S_19_13_17_44 > 17.0383 > 8.26041e-05 > 1 $$$$ ZINC03815516 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.5314 0.6457 2.8572 C 0 0 0 0 0 0 -2.0054 0.4414 1.4980 N 0 0 0 0 0 0 -2.9767 -0.0177 0.4799 C 0 0 1 0 0 0 -4.4671 0.2954 0.7519 C 0 0 0 0 0 0 -5.3855 -0.1860 -0.3941 C 0 0 2 0 0 0 -3.5122 -0.1364 -1.9666 C 0 0 0 0 0 0 -2.6241 0.5321 -0.9063 C 0 0 2 0 0 0 -1.1507 0.3269 -1.1429 C 0 0 0 0 0 0 -0.2379 0.3079 -0.1492 C 0 0 0 0 0 0 -0.6673 0.5481 1.2450 C 0 0 0 0 0 0 0.1263 0.8422 2.1389 O 0 0 0 0 0 0 1.2380 0.0380 -0.4716 C 0 0 0 0 0 0 1.8312 -1.1608 0.3019 C 0 0 0 0 0 0 3.2776 -1.4483 -0.1329 C 0 0 1 0 0 0 4.1528 -0.1893 0.0396 C 0 0 0 0 0 0 3.5768 1.0058 -0.7482 C 0 0 1 0 0 0 2.1289 1.2892 -0.3152 C 0 0 0 0 0 0 4.3234 2.1923 -0.5121 O 0 0 0 0 0 0 5.5474 2.2753 -1.2263 C 0 0 0 0 0 0 3.7482 -2.5228 0.6701 O 0 0 0 0 0 0 4.8792 -3.2030 0.1473 C 0 0 0 0 0 0 -5.5447 -1.6179 -0.3836 N 0 0 0 0 0 0 -4.9107 0.2071 -1.7122 N 0 0 2 0 0 0 -1.7652 0.8379 3.6096 H 0 0 0 0 0 0 -3.2098 1.4981 2.8803 H 0 0 0 0 0 0 -3.0718 -0.2397 3.1921 H 0 0 0 0 0 0 -2.8741 -1.1042 0.4544 H 0 0 0 0 0 0 -4.5929 1.3722 0.8742 H 0 0 0 0 0 0 -4.8059 -0.1566 1.6849 H 0 0 0 0 0 0 -6.3795 0.2428 -0.2495 H 0 0 0 0 0 0 -3.2435 0.2138 -2.9643 H 0 0 0 0 0 0 -3.3769 -1.2189 -1.9660 H 0 0 0 0 0 0 -2.7894 1.6111 -0.9347 H 0 0 0 0 0 0 -0.8443 0.1760 -2.1675 H 0 0 0 0 0 0 1.2798 -0.2353 -1.5268 H 0 0 0 0 0 0 1.8207 -0.9685 1.3755 H 0 0 0 0 0 0 1.2194 -2.0496 0.1437 H 0 0 0 0 0 0 3.2678 -1.7502 -1.1820 H 0 0 0 0 0 0 4.2153 0.0685 1.0976 H 0 0 0 0 0 0 5.1691 -0.3957 -0.2892 H 0 0 0 0 0 0 3.5772 0.7780 -1.8159 H 0 0 0 0 0 0 1.7262 2.1127 -0.9060 H 0 0 0 0 0 0 2.1299 1.6295 0.7211 H 0 0 0 0 0 0 6.2460 1.4929 -0.9312 H 0 0 0 0 0 0 5.3833 2.2124 -2.3027 H 0 0 0 0 0 0 6.0216 3.2344 -1.0183 H 0 0 0 0 0 0 5.7524 -2.5542 0.0840 H 0 0 0 0 0 0 5.1350 -4.0346 0.8040 H 0 0 0 0 0 0 4.6730 -3.6126 -0.8423 H 0 0 0 0 0 0 -6.1679 -1.8740 -1.1366 H 0 0 0 0 0 0 -4.6660 -2.0643 -0.5923 H 0 0 0 0 0 0 -5.0181 1.2109 -1.8038 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 22 1 0 0 0 5 23 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 M END > fgfr1_clustered_3D_MM.sdf > ZINC03815516 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_2_7_4_27 > 5_R_23_22_4_30 > 7_S_3_6_8_33 > 14_S_20_15_13_38 > 16_R_18_15_17_41 > 22.8774 > 0.000159889 > 1 $$$$ ZINC03815554 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.3227 4.0641 -0.9679 C 0 0 0 0 0 0 2.5144 2.9449 -0.3029 C 0 0 0 0 0 0 2.1578 1.8137 -1.2857 C 0 0 0 0 0 0 1.3891 0.7373 -0.6281 N 0 0 0 0 0 0 2.1191 -0.3581 -0.0495 C 0 0 0 0 0 0 1.3923 -1.3911 0.5652 C 0 0 0 0 0 0 -0.0583 -1.3060 0.5961 C 0 0 0 0 0 0 -0.7126 -0.2595 0.0567 C 0 0 0 0 0 0 0.0245 0.8366 -0.5892 C 0 0 0 0 0 0 -0.5683 1.8059 -1.0725 O 0 0 0 0 0 0 -2.1823 -0.2141 0.1169 C 0 0 0 0 0 0 -2.9511 -0.7550 -0.9404 C 0 0 0 0 0 0 -4.3564 -0.6682 -0.9003 C 0 0 0 0 0 0 -4.9981 -0.0367 0.1824 C 0 0 0 0 0 0 -4.2325 0.5124 1.2289 C 0 0 0 0 0 0 -2.8266 0.4310 1.1988 C 0 0 0 0 0 0 -1.9207 1.1174 2.5023 Cl 0 0 0 0 0 0 -2.1992 -1.5377 -2.2870 Cl 0 0 0 0 0 0 2.1209 -2.4515 1.1262 C 0 0 0 0 0 0 3.4613 -2.4863 1.0820 N 0 0 0 0 0 0 4.0428 -1.4657 0.4921 C 0 0 0 0 0 0 3.4701 -0.4240 -0.0735 N 0 0 0 0 0 0 5.3962 -1.4942 0.4552 N 0 0 0 0 0 0 3.5613 4.8500 -0.2509 H 0 0 0 0 0 0 4.2627 3.6861 -1.3711 H 0 0 0 0 0 0 2.7647 4.5204 -1.7863 H 0 0 0 0 0 0 1.6024 3.3676 0.1217 H 0 0 0 0 0 0 3.0863 2.5392 0.5331 H 0 0 0 0 0 0 3.0676 1.4119 -1.7324 H 0 0 0 0 0 0 1.6065 2.2220 -2.1347 H 0 0 0 0 0 0 -0.6030 -2.1104 1.0704 H 0 0 0 0 0 0 -4.9416 -1.0845 -1.7075 H 0 0 0 0 0 0 -6.0761 0.0313 0.2075 H 0 0 0 0 0 0 -4.7225 1.0030 2.0576 H 0 0 0 0 0 0 1.6256 -3.2783 1.6139 H 0 0 0 0 0 0 5.8520 -0.8571 -0.1760 H 0 0 0 0 0 0 5.8410 -2.3697 0.6740 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 22 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 19 2 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > fgfr1_clustered_3D_MM.sdf > ZINC03815554 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -101.528 > 7.12539e-05 > 1 $$$$ ZINC03815571 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -7.6269 -0.0142 -0.2751 C 0 0 0 0 0 0 -6.2618 -0.0099 -0.9719 C 0 0 0 0 0 0 -5.1654 -0.0092 -0.0180 N 0 0 0 0 0 0 -3.8283 -0.0057 -0.3104 C 0 0 0 0 0 0 -3.4770 -0.0026 -1.5836 N 0 0 0 0 0 0 -2.1614 0.0007 -1.8383 C 0 0 0 0 0 0 -1.2128 0.0010 -0.8050 C 0 0 0 0 0 0 0.2245 0.0046 -1.0245 C 0 0 0 0 0 0 1.0926 0.0046 0.0062 C 0 0 0 0 0 0 0.6104 0.0011 1.3960 C 0 0 0 0 0 0 1.3989 0.0011 2.3455 O 0 0 0 0 0 0 -0.7439 -0.0023 1.5854 N 0 0 0 0 0 0 -1.6946 -0.0025 0.5124 C 0 0 0 0 0 0 -3.0276 -0.0058 0.7375 N 0 0 0 0 0 0 -1.2919 -0.0060 2.9514 C 0 0 0 0 0 0 2.5392 0.0083 -0.2646 C 0 0 0 0 0 0 3.2438 -1.2145 -0.3635 C 0 0 0 0 0 0 4.6360 -1.2055 -0.5774 C 0 0 0 0 0 0 5.3302 0.0150 -0.6833 C 0 0 0 0 0 0 4.6308 1.2322 -0.5731 C 0 0 0 0 0 0 3.2386 1.2345 -0.3592 C 0 0 0 0 0 0 2.4150 2.7497 -0.2293 Cl 0 0 0 0 0 0 2.4268 -2.7337 -0.2390 Cl 0 0 0 0 0 0 -7.7526 -0.8990 0.3498 H 0 0 0 0 0 0 -7.7565 0.8678 0.3529 H 0 0 0 0 0 0 -8.4323 -0.0147 -1.0103 H 0 0 0 0 0 0 -6.1644 -0.8838 -1.6177 H 0 0 0 0 0 0 -6.1683 0.8667 -1.6146 H 0 0 0 0 0 0 -5.3747 -0.0114 0.9665 H 0 0 0 0 0 0 -1.8631 0.0033 -2.8764 H 0 0 0 0 0 0 0.5809 0.0072 -2.0450 H 0 0 0 0 0 0 -1.9154 -0.8886 3.0961 H 0 0 0 0 0 0 -0.5460 -0.0058 3.7467 H 0 0 0 0 0 0 -1.9192 0.8733 3.0993 H 0 0 0 0 0 0 5.1715 -2.1406 -0.6555 H 0 0 0 0 0 0 6.3987 0.0176 -0.8436 H 0 0 0 0 0 0 5.1623 2.1699 -0.6478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 14 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 M END > fgfr1_clustered_3D_MM.sdf > ZINC03815571 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -97.4194 > 5.88994e-05 > 1 $$$$ ZINC03815563 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -6.3872 1.4629 -0.9797 C 0 0 0 0 0 0 -6.0540 -0.0146 -0.7240 C 0 0 0 0 0 0 -7.2618 -0.7653 -0.1465 C 0 0 0 0 0 0 -4.9011 -0.1487 0.1548 N 0 0 0 0 0 0 -3.5715 -0.0757 -0.1736 C 0 0 0 0 0 0 -3.2526 0.1164 -1.4413 N 0 0 0 0 0 0 -1.9449 0.1825 -1.7251 C 0 0 0 0 0 0 -0.9691 0.0532 -0.7262 C 0 0 0 0 0 0 0.4616 0.1169 -0.9778 C 0 0 0 0 0 0 1.3570 -0.0141 0.0207 C 0 0 0 0 0 0 0.9125 -0.2273 1.4067 C 0 0 0 0 0 0 1.7262 -0.3481 2.3268 O 0 0 0 0 0 0 -0.4360 -0.2849 1.6264 N 0 0 0 0 0 0 -1.4151 -0.1495 0.5881 C 0 0 0 0 0 0 -2.7412 -0.2117 0.8428 N 0 0 0 0 0 0 -0.9469 -0.4961 2.9905 C 0 0 0 0 0 0 2.7955 0.0575 -0.2818 C 0 0 0 0 0 0 3.5172 -1.1241 -0.5728 C 0 0 0 0 0 0 4.9028 -1.0564 -0.8170 C 0 0 0 0 0 0 5.5737 0.1804 -0.7630 C 0 0 0 0 0 0 4.8577 1.3548 -0.4617 C 0 0 0 0 0 0 3.4719 1.2984 -0.2159 C 0 0 0 0 0 0 2.6274 2.7624 0.1508 Cl 0 0 0 0 0 0 2.7289 -2.6616 -0.6485 Cl 0 0 0 0 0 0 -7.2329 1.5617 -1.6607 H 0 0 0 0 0 0 -6.6405 1.9842 -0.0561 H 0 0 0 0 0 0 -5.5430 1.9822 -1.4352 H 0 0 0 0 0 0 -5.7964 -0.4764 -1.6791 H 0 0 0 0 0 0 -8.1157 -0.7069 -0.8225 H 0 0 0 0 0 0 -7.0365 -1.8225 -0.0011 H 0 0 0 0 0 0 -7.5730 -0.3522 0.8135 H 0 0 0 0 0 0 -5.0671 -0.3005 1.1358 H 0 0 0 0 0 0 -1.6750 0.3401 -2.7590 H 0 0 0 0 0 0 0.7902 0.2736 -1.9956 H 0 0 0 0 0 0 -1.5521 -1.4024 3.0212 H 0 0 0 0 0 0 -0.1800 -0.5958 3.7591 H 0 0 0 0 0 0 -1.5839 0.3403 3.2790 H 0 0 0 0 0 0 5.4513 -1.9598 -1.0419 H 0 0 0 0 0 0 6.6374 0.2274 -0.9472 H 0 0 0 0 0 0 5.3715 2.3041 -0.4136 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 15 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 14 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 M END > fgfr1_clustered_3D_MM.sdf > ZINC03815563 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -93.6689 > 8.16253e-05 > 1 $$$$ ZINC03815553 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.5468 3.6682 -1.1514 C 0 0 0 0 0 0 2.6681 2.6614 -0.3954 C 0 0 0 0 0 0 1.5940 3.3953 0.4261 C 0 0 0 0 0 0 2.0759 1.6182 -1.3743 C 0 0 0 0 0 0 1.2800 0.5712 -0.6983 N 0 0 0 0 0 0 1.9954 -0.5035 -0.0662 C 0 0 0 0 0 0 1.2572 -1.4922 0.6051 C 0 0 0 0 0 0 -0.1919 -1.3887 0.6305 C 0 0 0 0 0 0 -0.8345 -0.3747 0.0198 C 0 0 0 0 0 0 -0.0864 0.6625 -0.7056 C 0 0 0 0 0 0 -0.6748 1.5781 -1.2885 O 0 0 0 0 0 0 -2.3037 -0.3109 0.0724 C 0 0 0 0 0 0 -3.0783 -0.9883 -0.8984 C 0 0 0 0 0 0 -4.4829 -0.8860 -0.8696 C 0 0 0 0 0 0 -5.1178 -0.1043 0.1147 C 0 0 0 0 0 0 -4.3462 0.5802 1.0732 C 0 0 0 0 0 0 -2.9411 0.4846 1.0537 C 0 0 0 0 0 0 -2.0274 1.3381 2.2491 Cl 0 0 0 0 0 0 -2.3348 -1.9537 -2.1256 Cl 0 0 0 0 0 0 1.9732 -2.5331 1.2166 C 0 0 0 0 0 0 3.3126 -2.5912 1.1665 N 0 0 0 0 0 0 3.9055 -1.6136 0.5180 C 0 0 0 0 0 0 3.3450 -0.5949 -0.0991 N 0 0 0 0 0 0 5.2579 -1.6662 0.4727 N 0 0 0 0 0 0 2.9640 4.2413 -1.8735 H 0 0 0 0 0 0 4.0155 4.3757 -0.4666 H 0 0 0 0 0 0 4.3462 3.1631 -1.6945 H 0 0 0 0 0 0 3.3177 2.1392 0.3090 H 0 0 0 0 0 0 1.0461 2.7141 1.0774 H 0 0 0 0 0 0 2.0393 4.1570 1.0665 H 0 0 0 0 0 0 0.8684 3.8892 -0.2218 H 0 0 0 0 0 0 2.8843 1.1384 -1.9275 H 0 0 0 0 0 0 1.5021 2.1301 -2.1484 H 0 0 0 0 0 0 -0.7453 -2.1517 1.1598 H 0 0 0 0 0 0 -5.0728 -1.4062 -1.6104 H 0 0 0 0 0 0 -6.1953 -0.0252 0.1308 H 0 0 0 0 0 0 -4.8309 1.1857 1.8255 H 0 0 0 0 0 0 1.4684 -3.3265 1.7479 H 0 0 0 0 0 0 5.7178 -1.0735 -0.1974 H 0 0 0 0 0 0 5.6896 -2.5365 0.7342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 23 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 20 2 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > fgfr1_clustered_3D_MM.sdf > ZINC03815553 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -104.625 > 9.14071e-05 > 1 $$$$ ZINC03815560 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.2143 4.4131 -0.0452 C 0 0 0 0 0 0 3.6882 3.3529 -1.0193 C 0 0 0 0 0 0 2.7304 2.3606 -0.3458 C 0 0 0 0 0 0 2.2046 1.2943 -1.3255 C 0 0 0 0 0 0 1.2959 0.3384 -0.6603 N 0 0 0 0 0 0 1.8670 -0.8512 -0.0895 C 0 0 0 0 0 0 1.0058 -1.7704 0.5323 C 0 0 0 0 0 0 -0.4175 -1.4789 0.5766 C 0 0 0 0 0 0 -0.9202 -0.3484 0.0441 C 0 0 0 0 0 0 -0.0397 0.6328 -0.6071 C 0 0 0 0 0 0 -0.4914 1.6795 -1.0812 O 0 0 0 0 0 0 -2.3674 -0.0925 0.1196 C 0 0 0 0 0 0 -3.2158 -0.5089 -0.9332 C 0 0 0 0 0 0 -4.5935 -0.2210 -0.8781 C 0 0 0 0 0 0 -5.1275 0.4879 0.2151 C 0 0 0 0 0 0 -4.2812 0.9130 1.2571 C 0 0 0 0 0 0 -2.9020 0.6303 1.2120 C 0 0 0 0 0 0 -1.8945 1.1694 2.5102 Cl 0 0 0 0 0 0 -2.5971 -1.3814 -2.2922 Cl 0 0 0 0 0 0 1.5809 -2.9241 1.0875 C 0 0 0 0 0 0 2.9027 -3.1478 1.0346 N 0 0 0 0 0 0 3.6169 -2.2262 0.4276 C 0 0 0 0 0 0 3.1949 -1.1072 -0.1226 N 0 0 0 0 0 0 4.9507 -2.4527 0.3683 N 0 0 0 0 0 0 4.8903 5.1038 -0.5500 H 0 0 0 0 0 0 3.3982 4.9991 0.3788 H 0 0 0 0 0 0 4.7624 3.9556 0.7790 H 0 0 0 0 0 0 4.5309 2.8126 -1.4527 H 0 0 0 0 0 0 3.1795 3.8472 -1.8482 H 0 0 0 0 0 0 1.8901 2.9070 0.0859 H 0 0 0 0 0 0 3.2419 1.8712 0.4845 H 0 0 0 0 0 0 3.0422 0.7662 -1.7819 H 0 0 0 0 0 0 1.7090 1.7792 -2.1685 H 0 0 0 0 0 0 -1.0673 -2.1983 1.0550 H 0 0 0 0 0 0 -5.2401 -0.5425 -1.6819 H 0 0 0 0 0 0 -6.1843 0.7102 0.2516 H 0 0 0 0 0 0 -4.6877 1.4627 2.0938 H 0 0 0 0 0 0 0.9776 -3.6707 1.5828 H 0 0 0 0 0 0 5.5366 -1.6717 0.1260 H 0 0 0 0 0 0 5.3176 -3.1701 0.9707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 23 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 20 2 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > fgfr1_clustered_3D_MM.sdf > ZINC03815560 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -101.042 > 8.51915e-05 > 1 $$$$ ZINC03815548 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -5.1393 0.5514 0.2110 C 0 0 0 0 0 0 -4.2921 0.9365 1.2677 C 0 0 0 0 0 0 -2.9172 0.6338 1.2222 C 0 0 0 0 0 0 -2.3879 -0.0689 0.1142 C 0 0 0 0 0 0 -3.2370 -0.4453 -0.9530 C 0 0 0 0 0 0 -4.6104 -0.1375 -0.8974 C 0 0 0 0 0 0 -2.6248 -1.2934 -2.3304 Cl 0 0 0 0 0 0 -0.9444 -0.3454 0.0393 C 0 0 0 0 0 0 -0.4580 -1.4834 0.5712 C 0 0 0 0 0 0 0.9610 -1.7953 0.5276 C 0 0 0 0 0 0 1.5195 -2.9591 1.0788 C 0 0 0 0 0 0 2.8378 -3.2020 1.0233 N 0 0 0 0 0 0 3.5652 -2.2889 0.4192 C 0 0 0 0 0 0 3.1593 -1.1627 -0.1288 N 0 0 0 0 0 0 1.8356 -0.8866 -0.0904 C 0 0 0 0 0 0 1.2829 0.3138 -0.6562 N 0 0 0 0 0 0 -0.0489 0.6255 -0.6069 C 0 0 0 0 0 0 -0.4844 1.6778 -1.0837 O 0 0 0 0 0 0 2.2085 1.2618 -1.3103 C 0 0 0 0 0 0 2.7711 2.2937 -0.3142 C 0 0 0 0 0 0 3.7323 3.2855 -0.9792 C 0 0 0 0 0 0 4.2290 4.1744 -0.0016 O 0 0 0 0 0 0 4.8955 -2.5347 0.3588 N 0 0 0 0 0 0 -1.9085 1.1244 2.5384 Cl 0 0 0 0 0 0 -6.1927 0.7890 0.2481 H 0 0 0 0 0 0 -4.6944 1.4710 2.1162 H 0 0 0 0 0 0 -5.2576 -0.4286 -1.7121 H 0 0 0 0 0 0 -1.1184 -2.1941 1.0481 H 0 0 0 0 0 0 0.9055 -3.6988 1.5712 H 0 0 0 0 0 0 3.0284 0.7217 -1.7841 H 0 0 0 0 0 0 1.7197 1.7777 -2.1385 H 0 0 0 0 0 0 1.9507 2.8446 0.1489 H 0 0 0 0 0 0 3.2905 1.7754 0.4934 H 0 0 0 0 0 0 4.5660 2.7593 -1.4467 H 0 0 0 0 0 0 3.2200 3.8513 -1.7589 H 0 0 0 0 0 0 4.7946 4.8079 -0.4183 H 0 0 0 0 0 0 5.4892 -1.7525 0.1407 H 0 0 0 0 0 0 5.2472 -3.2510 0.9716 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > fgfr1_clustered_3D_MM.sdf > ZINC03815548 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -100.921 > 4.389e-05 > 1 $$$$ ZINC03815522 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -5.3129 -3.3492 -1.1304 C 0 0 0 0 0 0 -4.2427 -3.1589 -0.0493 C 0 0 0 0 0 0 -3.0610 -2.5043 -0.5946 N 0 0 0 0 0 0 -1.9892 -2.1971 0.1425 C 0 0 0 0 0 0 -1.9062 -2.4422 1.3409 O 0 0 0 0 0 0 -1.0323 -1.5868 -0.5678 N 0 0 0 0 0 0 0.2184 -1.0495 -0.0458 C 0 0 2 0 0 0 0.2524 0.4963 -0.2739 C 0 0 2 0 0 0 1.6174 1.1043 0.1261 C 0 0 0 0 0 0 2.7683 0.3438 -0.5375 C 0 0 1 0 0 0 4.1402 0.8724 -0.0792 C 0 0 0 0 0 0 5.1978 -1.2833 -0.4962 C 0 0 2 0 0 0 3.8235 -1.9229 -0.7999 C 0 0 0 0 0 0 2.6473 -1.1447 -0.1849 C 0 0 2 0 0 0 1.3785 -1.6650 -0.6914 N 0 0 1 0 0 0 5.6255 -1.5148 0.8616 N 0 0 0 0 0 0 -0.9799 1.2802 0.3139 C 0 0 0 0 0 0 -0.7688 1.8541 1.7473 C 0 0 1 0 0 0 -1.9961 2.6249 2.2570 C 0 0 0 0 0 0 -2.3755 3.7581 1.2985 C 0 0 0 0 0 0 -2.6533 3.1957 -0.0989 C 0 0 0 0 0 0 -1.4572 2.4004 -0.6522 C 0 0 2 0 0 0 -1.9764 1.7067 -2.2163 Cl 0 0 0 0 0 0 -0.4170 0.5624 2.9252 Cl 0 0 0 0 0 0 5.2197 0.1489 -0.7496 N 0 0 1 0 0 0 -4.9473 -3.9711 -1.9482 H 0 0 0 0 0 0 -5.6338 -2.3935 -1.5461 H 0 0 0 0 0 0 -6.1945 -3.8388 -0.7151 H 0 0 0 0 0 0 -4.6405 -2.5606 0.7728 H 0 0 0 0 0 0 -3.9576 -4.1241 0.3737 H 0 0 0 0 0 0 -3.0681 -2.2736 -1.5737 H 0 0 0 0 0 0 -1.2007 -1.4147 -1.5442 H 0 0 0 0 0 0 0.2903 -1.2629 1.0227 H 0 0 0 0 0 0 0.2176 0.6016 -1.3575 H 0 0 0 0 0 0 1.6617 2.1571 -0.1519 H 0 0 0 0 0 0 1.7572 1.0498 1.2052 H 0 0 0 0 0 0 2.6875 0.4673 -1.6194 H 0 0 0 0 0 0 4.2316 1.9325 -0.3186 H 0 0 0 0 0 0 4.2449 0.7874 1.0032 H 0 0 0 0 0 0 5.9454 -1.7489 -1.1418 H 0 0 0 0 0 0 3.6967 -1.9594 -1.8832 H 0 0 0 0 0 0 3.8129 -2.9613 -0.4651 H 0 0 0 0 0 0 2.6820 -1.2704 0.8991 H 0 0 0 0 0 0 1.3530 -2.6584 -0.4985 H 0 0 0 0 0 0 6.5215 -1.0670 0.9931 H 0 0 0 0 0 0 4.9954 -1.0643 1.5061 H 0 0 0 0 0 0 -1.8276 0.6031 0.3965 H 0 0 0 0 0 0 0.0823 2.5347 1.7646 H 0 0 0 0 0 0 -1.7933 3.0319 3.2485 H 0 0 0 0 0 0 -2.8385 1.9408 2.3736 H 0 0 0 0 0 0 -1.5729 4.4955 1.2533 H 0 0 0 0 0 0 -3.2572 4.2810 1.6714 H 0 0 0 0 0 0 -2.9066 4.0080 -0.7815 H 0 0 0 0 0 0 -3.5315 2.5493 -0.0561 H 0 0 0 0 0 0 -0.6324 3.0821 -0.8643 H 0 0 0 0 0 0 5.1216 0.2910 -1.7486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 25 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 25 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 25 56 1 0 0 0 M END > fgfr1_clustered_3D_MM.sdf > ZINC03815522 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_6_15_8_33 > 8_R_7_17_9_34 > 10_S_14_11_9_37 > 12_R_25_16_13_40 > 14_S_15_10_13_43 > 18_R_24_17_19_48 > 22_S_23_17_21_55 > 4.76493 > 9.31574e-05 > 1 $$$$ ZINC03815510 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -2.1039 4.8304 0.2030 C 0 0 0 0 0 0 -1.2570 3.7945 0.7772 N 0 0 0 0 0 0 -0.4406 3.0349 0.0420 C 0 0 0 0 0 0 -0.3107 3.1704 -1.1711 O 0 0 0 0 0 0 0.2086 2.1162 0.7698 N 0 0 0 0 0 0 1.0506 1.0502 0.2403 C 0 0 2 0 0 0 0.4333 -0.3472 0.5708 C 0 0 2 0 0 0 1.2983 -1.4622 -0.0571 C 0 0 0 0 0 0 2.7553 -1.3217 0.4015 C 0 0 1 0 0 0 3.6728 -2.3668 -0.2607 C 0 0 0 0 0 0 5.6291 -0.9057 0.0050 C 0 0 2 0 0 0 4.7266 0.2268 0.5467 C 0 0 0 0 0 0 3.2645 0.0930 0.0875 C 0 0 2 0 0 0 2.4220 1.0940 0.7460 N 0 0 1 0 0 0 5.9049 -0.7287 -1.4033 N 0 0 0 0 0 0 -1.0814 -0.4852 0.2275 C 0 0 0 0 0 0 -1.7166 -1.7855 0.7673 C 0 0 0 0 0 0 -3.2393 -1.7964 0.5533 C 0 0 1 0 0 0 -3.5795 -1.6077 -0.9390 C 0 0 0 0 0 0 -2.9343 -0.3333 -1.5199 C 0 0 2 0 0 0 -1.4163 -0.3266 -1.2732 C 0 0 0 0 0 0 -3.4804 0.8313 -0.9095 O 0 0 0 0 0 0 -4.6780 1.2997 -1.5084 C 0 0 0 0 0 0 -3.7193 -3.0485 1.0264 O 0 0 0 0 0 0 -5.1009 -3.0589 1.3526 C 0 0 0 0 0 0 5.0425 -2.2199 0.2298 N 0 0 2 0 0 0 -2.6807 5.3290 0.9814 H 0 0 0 0 0 0 -1.5010 5.5788 -0.3138 H 0 0 0 0 0 0 -2.7995 4.3971 -0.5179 H 0 0 0 0 0 0 -1.3271 3.6326 1.7674 H 0 0 0 0 0 0 0.0389 2.0820 1.7596 H 0 0 0 0 0 0 1.1059 1.1564 -0.8462 H 0 0 0 0 0 0 0.5039 -0.4686 1.6536 H 0 0 0 0 0 0 0.9341 -2.4478 0.2276 H 0 0 0 0 0 0 1.2512 -1.4060 -1.1443 H 0 0 0 0 0 0 2.7886 -1.4765 1.4821 H 0 0 0 0 0 0 3.3214 -3.3707 -0.0195 H 0 0 0 0 0 0 3.6471 -2.2742 -1.3470 H 0 0 0 0 0 0 6.5849 -0.8661 0.5314 H 0 0 0 0 0 0 5.1328 1.1987 0.2631 H 0 0 0 0 0 0 4.7589 0.1957 1.6372 H 0 0 0 0 0 0 3.2323 0.2581 -0.9908 H 0 0 0 0 0 0 2.8123 2.0049 0.5444 H 0 0 0 0 0 0 6.5550 -1.4169 -1.7524 H 0 0 0 0 0 0 5.0609 -0.8034 -1.9505 H 0 0 0 0 0 0 -1.5973 0.3185 0.7525 H 0 0 0 0 0 0 -1.2873 -2.6567 0.2732 H 0 0 0 0 0 0 -1.5012 -1.8949 1.8307 H 0 0 0 0 0 0 -3.6744 -0.9835 1.1384 H 0 0 0 0 0 0 -3.2189 -2.4729 -1.4961 H 0 0 0 0 0 0 -4.6571 -1.5824 -1.0894 H 0 0 0 0 0 0 -3.0989 -0.2965 -2.5985 H 0 0 0 0 0 0 -1.0030 0.6003 -1.6695 H 0 0 0 0 0 0 -0.9584 -1.1328 -1.8460 H 0 0 0 0 0 0 -4.5145 1.5762 -2.5507 H 0 0 0 0 0 0 -5.4724 0.5548 -1.4632 H 0 0 0 0 0 0 -5.0231 2.1882 -0.9797 H 0 0 0 0 0 0 -5.3288 -2.3288 2.1303 H 0 0 0 0 0 0 -5.7262 -2.8519 0.4844 H 0 0 0 0 0 0 -5.3759 -4.0435 1.7305 H 0 0 0 0 0 0 5.6433 -2.9839 -0.0486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 26 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 26 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 25 58 1 0 0 0 25 59 1 0 0 0 25 60 1 0 0 0 26 61 1 0 0 0 M END > fgfr1_clustered_3D_MM.sdf > ZINC03815510 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 6_R_5_14_7_32 > 7_R_6_16_8_33 > 9_S_13_10_8_36 > 11_R_26_15_12_39 > 13_S_14_9_12_42 > 18_S_24_19_17_49 > 20_S_22_19_21_52 > 5.95013 > 9.23905e-05 > 1 $$$$ ZINC03815567 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 6.2002 -3.0061 0.4958 C 0 0 0 0 0 0 4.1346 -3.9348 -0.4512 C 0 0 0 0 0 0 4.0552 -1.8789 0.9403 C 0 0 0 0 0 0 2.8687 -1.1619 0.2728 C 0 0 0 0 0 0 2.0882 -0.2729 1.2615 C 0 0 0 0 0 0 0.9251 0.3687 0.6145 N 0 0 0 0 0 0 1.0956 1.6826 0.0592 C 0 0 0 0 0 0 -0.0176 2.3083 -0.5206 C 0 0 0 0 0 0 -1.2872 1.5982 -0.5435 C 0 0 0 0 0 0 -1.4051 0.3488 -0.0517 C 0 0 0 0 0 0 -0.2479 -0.3318 0.5456 C 0 0 0 0 0 0 -0.3121 -1.4979 0.9482 O 0 0 0 0 0 0 -2.7081 -0.3330 -0.1056 C 0 0 0 0 0 0 -3.6557 -0.1316 0.9251 C 0 0 0 0 0 0 -4.8887 -0.8111 0.8853 C 0 0 0 0 0 0 -5.1760 -1.6984 -0.1697 C 0 0 0 0 0 0 -4.2256 -1.9128 -1.1866 C 0 0 0 0 0 0 -2.9894 -1.2383 -1.1561 C 0 0 0 0 0 0 -1.8406 -1.5314 -2.4165 Cl 0 0 0 0 0 0 -3.3283 0.9392 2.2428 Cl 0 0 0 0 0 0 0.1721 3.5866 -1.0701 C 0 0 0 0 0 0 1.3752 4.1811 -1.0514 N 0 0 0 0 0 0 2.3511 3.5046 -0.4919 C 0 0 0 0 0 0 2.2966 2.3053 0.0556 N 0 0 0 0 0 0 3.5637 4.1070 -0.4885 N 0 0 0 0 0 0 4.8415 -2.7029 -0.0165 N 0 3 0 0 0 0 6.1553 -3.6076 1.4057 H 0 0 0 0 0 0 6.7843 -3.5569 -0.2436 H 0 0 0 0 0 0 6.7488 -2.0905 0.7232 H 0 0 0 0 0 0 4.7423 -4.5045 -1.1562 H 0 0 0 0 0 0 3.9109 -4.5843 0.3972 H 0 0 0 0 0 0 3.1958 -3.7082 -0.9571 H 0 0 0 0 0 0 4.7039 -1.1172 1.3779 H 0 0 0 0 0 0 3.7090 -2.4986 1.7703 H 0 0 0 0 0 0 2.1788 -1.8895 -0.1556 H 0 0 0 0 0 0 3.2234 -0.5441 -0.5543 H 0 0 0 0 0 0 2.7474 0.4798 1.6954 H 0 0 0 0 0 0 1.7624 -0.8617 2.1216 H 0 0 0 0 0 0 -2.1414 2.1023 -0.9754 H 0 0 0 0 0 0 -5.6146 -0.6525 1.6703 H 0 0 0 0 0 0 -6.1232 -2.2184 -0.1958 H 0 0 0 0 0 0 -4.4439 -2.5989 -1.9925 H 0 0 0 0 0 0 -0.6381 4.1279 -1.5362 H 0 0 0 0 0 0 4.2249 3.7867 0.1968 H 0 0 0 0 0 0 3.5563 5.0924 -0.7015 H 0 0 0 0 0 0 4.9760 -2.1341 -0.8428 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 26 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 24 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 21 2 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 M CHG 1 26 1 M END > fgfr1_clustered_3D_MM.sdf > ZINC03815567 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -76.374 > 6.43804e-05 > 1 $$$$ ZINC03815481 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 -3.4644 5.0203 0.8110 C 0 0 0 0 0 0 -2.5640 4.3143 -0.2094 C 0 0 0 0 0 0 -1.5729 3.4806 0.4571 N 0 0 0 0 0 0 -0.6938 2.7227 -0.2069 C 0 0 0 0 0 0 -0.6287 2.6961 -1.4327 O 0 0 0 0 0 0 0.0814 1.9946 0.6109 N 0 0 0 0 0 0 1.0622 0.9969 0.1915 C 0 0 2 0 0 0 0.6084 -0.4503 0.5713 C 0 0 2 0 0 0 1.6139 -1.4682 -0.0153 C 0 0 0 0 0 0 3.0425 -1.1337 0.4376 C 0 0 1 0 0 0 4.0893 -2.0614 -0.2056 C 0 0 0 0 0 0 5.8442 -0.3679 0.0678 C 0 0 2 0 0 0 4.8005 0.6540 0.5761 C 0 0 0 0 0 0 3.3725 0.3311 0.1020 C 0 0 2 0 0 0 2.3987 1.2108 0.7504 N 0 0 2 0 0 0 6.1226 -0.1818 -1.3386 N 0 0 0 0 0 0 -0.8718 -0.7905 0.2230 C 0 0 0 0 0 0 -1.3590 -2.1137 0.8533 C 0 0 0 0 0 0 -2.8662 -2.3208 0.6268 C 0 0 1 0 0 0 -3.2032 -2.2796 -0.8780 C 0 0 0 0 0 0 -2.6972 -0.9852 -1.5456 C 0 0 2 0 0 0 -1.1936 -0.7908 -1.2884 C 0 0 0 0 0 0 -3.3827 0.1468 -1.0208 O 0 0 0 0 0 0 -4.5983 0.4535 -1.6838 C 0 0 0 0 0 0 -3.2021 -3.5836 1.1878 O 0 0 0 0 0 0 -4.5801 -3.7403 1.4913 C 0 0 0 0 0 0 5.4188 -1.7404 0.3103 N 0 0 2 0 0 0 -2.8869 5.6693 1.4702 H 0 0 0 0 0 0 -4.2038 5.6414 0.3044 H 0 0 0 0 0 0 -4.0061 4.3022 1.4275 H 0 0 0 0 0 0 -2.0548 5.0481 -0.8370 H 0 0 0 0 0 0 -3.1662 3.6931 -0.8758 H 0 0 0 0 0 0 -1.5795 3.4646 1.4618 H 0 0 0 0 0 0 -0.0518 2.1038 1.5992 H 0 0 0 0 0 0 1.1538 1.0588 -0.8962 H 0 0 0 0 0 0 0.6749 -0.5261 1.6581 H 0 0 0 0 0 0 1.3707 -2.4833 0.2946 H 0 0 0 0 0 0 1.5695 -1.4498 -1.1042 H 0 0 0 0 0 0 3.0939 -1.2727 1.5194 H 0 0 0 0 0 0 3.8616 -3.1002 0.0362 H 0 0 0 0 0 0 4.0710 -1.9765 -1.2929 H 0 0 0 0 0 0 6.7799 -0.2051 0.6066 H 0 0 0 0 0 0 4.8275 0.6526 1.6667 H 0 0 0 0 0 0 5.0809 1.6642 0.2730 H 0 0 0 0 0 0 3.3320 0.4820 -0.9781 H 0 0 0 0 0 0 2.4063 0.9974 1.7361 H 0 0 0 0 0 0 6.7952 -0.8435 -1.6950 H 0 0 0 0 0 0 5.2842 -0.2633 -1.8943 H 0 0 0 0 0 0 -1.4888 -0.0168 0.6795 H 0 0 0 0 0 0 -1.1535 -2.1184 1.9242 H 0 0 0 0 0 0 -0.8196 -2.9613 0.4311 H 0 0 0 0 0 0 -3.4039 -1.5260 1.1478 H 0 0 0 0 0 0 -4.2748 -2.3849 -1.0370 H 0 0 0 0 0 0 -2.7401 -3.1363 -1.3685 H 0 0 0 0 0 0 -2.8482 -1.0439 -2.6251 H 0 0 0 0 0 0 -0.6429 -1.5866 -1.7895 H 0 0 0 0 0 0 -0.8726 0.1383 -1.7569 H 0 0 0 0 0 0 -5.3087 -0.3713 -1.6280 H 0 0 0 0 0 0 -5.0572 1.3234 -1.2141 H 0 0 0 0 0 0 -4.4230 0.6962 -2.7327 H 0 0 0 0 0 0 -4.9167 -2.9853 2.2028 H 0 0 0 0 0 0 -5.2031 -3.6827 0.5990 H 0 0 0 0 0 0 -4.7417 -4.7186 1.9439 H 0 0 0 0 0 0 6.1150 -2.4244 0.0454 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 27 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 27 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 46 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 55 1 0 0 0 22 56 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 24 58 1 0 0 0 24 59 1 0 0 0 24 60 1 0 0 0 25 26 1 0 0 0 26 61 1 0 0 0 26 62 1 0 0 0 26 63 1 0 0 0 27 64 1 0 0 0 M END > fgfr1_clustered_3D_MM.sdf > ZINC03815481 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_6_15_8_35 > 8_R_7_17_9_36 > 10_S_14_11_9_39 > 12_R_27_16_13_42 > 14_S_15_10_13_45 > 19_S_25_20_18_52 > 21_S_23_20_22_55 > 11.9936 > 0.000111567 > 1 $$$$ ZINC03815368 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.3705 2.6598 2.4387 C 0 0 0 0 0 0 0.2865 2.9462 1.0988 C 0 0 0 0 0 0 1.1869 4.0260 0.9950 C 0 0 0 0 0 0 1.8138 4.3112 -0.2299 C 0 0 0 0 0 0 1.5413 3.5175 -1.3571 C 0 0 0 0 0 0 0.6408 2.4369 -1.2654 C 0 0 0 0 0 0 0.0041 2.1412 -0.0336 C 0 0 0 0 0 0 -0.9220 0.9974 0.0757 C 0 0 0 0 0 0 -2.3041 1.2037 -0.0508 C 0 0 0 0 0 0 -3.1643 0.1029 0.0700 C 0 0 0 0 0 0 -4.5527 0.2402 -0.0496 C 0 0 0 0 0 0 -5.3717 -0.8105 0.0770 N 0 0 0 0 0 0 -4.7833 -1.9603 0.3256 C 0 0 0 0 0 0 -3.4972 -2.2072 0.4524 N 0 0 0 0 0 0 -2.6610 -1.1639 0.3182 C 0 0 0 0 0 0 -1.3357 -1.3559 0.4409 N 0 0 0 0 0 0 -0.4723 -0.3264 0.2931 C 0 0 0 0 0 0 0.9336 -0.4702 0.4294 N 0 0 0 0 0 0 1.7148 -1.4557 -0.0326 C 0 0 0 0 0 0 1.3252 -2.3975 -0.7159 O 0 0 0 0 0 0 3.0068 -1.2636 0.2928 N 0 0 0 0 0 0 4.1708 -2.0846 -0.0645 C 0 0 0 0 0 0 4.3612 -2.1283 -1.5947 C 0 0 0 0 0 0 5.4048 -1.4167 0.5678 C 0 0 0 0 0 0 4.0326 -3.5111 0.5057 C 0 0 0 0 0 0 -5.6139 -3.0259 0.4685 N 0 0 0 0 0 0 0.3703 1.5950 -2.5017 C 0 0 0 0 0 0 -0.1780 1.6333 2.7518 H 0 0 0 0 0 0 0.0050 3.3223 3.2189 H 0 0 0 0 0 0 -1.4492 2.8014 2.3704 H 0 0 0 0 0 0 1.4021 4.6443 1.8547 H 0 0 0 0 0 0 2.5025 5.1405 -0.3060 H 0 0 0 0 0 0 2.0281 3.7451 -2.2947 H 0 0 0 0 0 0 -2.6882 2.1968 -0.2348 H 0 0 0 0 0 0 -5.0144 1.1969 -0.2454 H 0 0 0 0 0 0 1.3937 0.3487 0.7856 H 0 0 0 0 0 0 3.2179 -0.4619 0.8615 H 0 0 0 0 0 0 4.4335 -1.1271 -2.0203 H 0 0 0 0 0 0 5.2703 -2.6665 -1.8648 H 0 0 0 0 0 0 3.5340 -2.6367 -2.0921 H 0 0 0 0 0 0 5.3216 -1.3634 1.6543 H 0 0 0 0 0 0 6.3144 -1.9753 0.3422 H 0 0 0 0 0 0 5.5496 -0.4018 0.1948 H 0 0 0 0 0 0 3.1971 -4.0494 0.0557 H 0 0 0 0 0 0 4.9286 -4.1026 0.3150 H 0 0 0 0 0 0 3.8700 -3.4998 1.5839 H 0 0 0 0 0 0 -5.1891 -3.9383 0.4313 H 0 0 0 0 0 0 -6.5598 -2.9166 0.1440 H 0 0 0 0 0 0 -0.6994 1.5445 -2.7059 H 0 0 0 0 0 0 0.8575 2.0106 -3.3839 H 0 0 0 0 0 0 0.7409 0.5788 -2.3632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > fgfr1_clustered_3D_MM.sdf > ZINC03815368 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -161.841 > 5.20043e-05 > 1 $$$$ ZINC03815345 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.4095 -2.8625 -0.7764 C 0 0 0 0 0 0 -4.3392 -1.7209 0.2585 C 0 0 0 0 0 0 -5.2425 -2.0791 1.4520 C 0 0 0 0 0 0 -4.8359 -0.3969 -0.3591 C 0 0 0 0 0 0 -2.9749 -1.5713 0.7806 N 0 0 0 0 0 0 -1.8555 -1.2503 0.1075 C 0 0 0 0 0 0 -1.8274 -1.0562 -1.1037 O 0 0 0 0 0 0 -0.7902 -1.1450 0.9146 N 0 0 0 0 0 0 0.5529 -0.8729 0.5463 C 0 0 0 0 0 0 0.9077 0.3221 -0.1379 C 0 0 0 0 0 0 2.2697 0.5213 -0.4179 C 0 0 0 0 0 0 3.2007 -0.4349 0.0096 C 0 0 0 0 0 0 4.5700 -0.2957 -0.2482 C 0 0 0 0 0 0 5.4541 -1.2079 0.1741 N 0 0 0 0 0 0 4.9482 -2.2227 0.8400 C 0 0 0 0 0 0 3.6862 -2.4591 1.1326 N 0 0 0 0 0 0 2.7887 -1.5534 0.7092 C 0 0 0 0 0 0 1.4855 -1.7450 0.9855 N 0 0 0 0 0 0 5.8466 -3.1428 1.2787 N 0 0 0 0 0 0 -0.0627 1.3584 -0.5527 C 0 0 0 0 0 0 -0.7472 2.1427 0.4102 C 0 0 0 0 0 0 -1.6918 3.1075 0.0109 C 0 0 0 0 0 0 -1.9653 3.3109 -1.3530 C 0 0 0 0 0 0 -1.2827 2.5508 -2.3187 C 0 0 0 0 0 0 -0.3365 1.5849 -1.9261 C 0 0 0 0 0 0 0.4807 0.6893 -3.1598 Cl 0 0 0 0 0 0 -0.4367 1.9505 2.1008 Cl 0 0 0 0 0 0 -4.0356 -3.8011 -0.3662 H 0 0 0 0 0 0 -5.4343 -3.0345 -1.1069 H 0 0 0 0 0 0 -3.8232 -2.6395 -1.6689 H 0 0 0 0 0 0 -5.2309 -1.2996 2.2151 H 0 0 0 0 0 0 -6.2795 -2.2061 1.1377 H 0 0 0 0 0 0 -4.9337 -3.0123 1.9252 H 0 0 0 0 0 0 -4.2596 -0.1186 -1.2426 H 0 0 0 0 0 0 -5.8774 -0.4735 -0.6730 H 0 0 0 0 0 0 -4.7666 0.4288 0.3497 H 0 0 0 0 0 0 -2.8873 -1.7091 1.7731 H 0 0 0 0 0 0 -0.8986 -1.4639 1.8599 H 0 0 0 0 0 0 2.5911 1.4036 -0.9525 H 0 0 0 0 0 0 4.9633 0.5507 -0.7920 H 0 0 0 0 0 0 5.4804 -4.0289 1.5851 H 0 0 0 0 0 0 6.7692 -3.1094 0.8782 H 0 0 0 0 0 0 -2.2077 3.6936 0.7575 H 0 0 0 0 0 0 -2.6935 4.0482 -1.6584 H 0 0 0 0 0 0 -1.4864 2.7011 -3.3689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 M END > fgfr1_clustered_3D_MM.sdf > ZINC03815345 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -164.75 > 7.96158e-05 > 1 $$$$ ZINC03815526 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.8912 0.5064 -0.2043 C 0 0 0 0 0 0 4.7072 -0.9509 0.2687 C 0 0 0 0 0 0 5.7112 -1.2337 1.4004 C 0 0 0 0 0 0 4.9748 -1.9348 -0.8887 C 0 0 0 0 0 0 3.3632 -1.1510 0.8253 N 0 0 0 0 0 0 2.1760 -1.0070 0.2097 C 0 0 0 0 0 0 2.0613 -0.6933 -0.9711 O 0 0 0 0 0 0 1.1445 -1.2182 1.0396 N 0 0 0 0 0 0 -0.2390 -1.2231 0.7229 C 0 0 0 0 0 0 -0.8774 -0.0866 0.1546 C 0 0 0 0 0 0 -2.2592 -0.1767 -0.0805 C 0 0 0 0 0 0 -2.9365 -1.3501 0.2773 C 0 0 0 0 0 0 -4.3110 -1.5028 0.0572 C 0 0 0 0 0 0 -4.9527 -2.6225 0.4132 N 0 0 0 0 0 0 -4.2083 -3.5484 0.9769 C 0 0 0 0 0 0 -2.9153 -3.5173 1.2243 N 0 0 0 0 0 0 -2.2593 -2.4009 0.8665 C 0 0 0 0 0 0 -0.9365 -2.3158 1.1003 N 0 0 0 0 0 0 -4.8617 -4.6802 1.3488 N 0 0 0 0 0 0 -0.1795 1.1701 -0.1877 C 0 0 0 0 0 0 0.3542 2.0128 0.8195 C 0 0 0 0 0 0 1.0431 3.1923 0.4768 C 0 0 0 0 0 0 1.2061 3.5524 -0.8728 C 0 0 0 0 0 0 0.6691 2.7314 -1.8802 C 0 0 0 0 0 0 -0.0208 1.5519 -1.5426 C 0 0 0 0 0 0 -0.7837 0.4193 -3.0357 Br 0 0 0 0 0 0 0.1669 1.6277 2.4950 Cl 0 0 0 0 0 0 4.6782 1.2184 0.5936 H 0 0 0 0 0 0 5.9127 0.6864 -0.5408 H 0 0 0 0 0 0 4.2357 0.7481 -1.0421 H 0 0 0 0 0 0 5.6234 -2.2562 1.7706 H 0 0 0 0 0 0 6.7388 -1.1034 1.0577 H 0 0 0 0 0 0 5.5663 -0.5602 2.2462 H 0 0 0 0 0 0 4.3205 -1.7481 -1.7414 H 0 0 0 0 0 0 5.9993 -1.8490 -1.2522 H 0 0 0 0 0 0 4.8221 -2.9697 -0.5806 H 0 0 0 0 0 0 3.3454 -1.4107 1.7970 H 0 0 0 0 0 0 1.3570 -1.6008 1.9427 H 0 0 0 0 0 0 -2.7897 0.6506 -0.5297 H 0 0 0 0 0 0 -4.9034 -0.7252 -0.4024 H 0 0 0 0 0 0 -4.2954 -5.4833 1.5670 H 0 0 0 0 0 0 -5.7824 -4.8229 0.9684 H 0 0 0 0 0 0 1.4479 3.8221 1.2556 H 0 0 0 0 0 0 1.7389 4.4549 -1.1351 H 0 0 0 0 0 0 0.7883 2.9979 -2.9201 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 M END > fgfr1_clustered_3D_MM.sdf > ZINC03815526 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -165.929 > 0.000136359 > 1 $$$$ ZINC03815523 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.5462 5.1523 0.9054 C 0 0 0 0 0 0 -1.4721 4.1649 0.1660 C 0 0 0 0 0 0 -2.1885 4.9148 -0.9710 C 0 0 0 0 0 0 -2.5343 3.5909 1.1272 C 0 0 0 0 0 0 -0.6967 3.0830 -0.4534 N 0 0 0 0 0 0 0.0694 2.1568 0.1495 C 0 0 0 0 0 0 0.2770 2.1287 1.3598 O 0 0 0 0 0 0 0.5586 1.2583 -0.7164 N 0 0 0 0 0 0 1.3335 0.1119 -0.4066 C 0 0 0 0 0 0 0.8203 -0.9048 0.4463 C 0 0 0 0 0 0 1.6447 -2.0152 0.6883 C 0 0 0 0 0 0 2.8946 -2.0857 0.0574 C 0 0 0 0 0 0 3.7603 -3.1682 0.2580 C 0 0 0 0 0 0 4.9472 -3.2344 -0.3571 N 0 0 0 0 0 0 5.2292 -2.2290 -1.1566 C 0 0 0 0 0 0 4.4995 -1.1642 -1.4162 N 0 0 0 0 0 0 3.3085 -1.0827 -0.8004 C 0 0 0 0 0 0 2.5220 -0.0158 -1.0340 N 0 0 0 0 0 0 6.4287 -2.3019 -1.7904 N 0 0 0 0 0 0 -0.5197 -0.8665 1.0687 C 0 0 0 0 0 0 -0.6254 -0.7305 2.4707 C 0 0 0 0 0 0 -1.8823 -0.6582 3.0983 C 0 0 0 0 0 0 -3.0555 -0.7260 2.3265 C 0 0 0 0 0 0 -2.9717 -0.8715 0.9296 C 0 0 0 0 0 0 -1.7083 -0.9495 0.2988 C 0 0 0 0 0 0 -1.6178 -1.1518 -1.4198 Cl 0 0 0 0 0 0 -4.4328 -0.9484 0.0099 Cl 0 0 0 0 0 0 0.2294 5.5459 0.2476 H 0 0 0 0 0 0 -1.1063 6.0023 1.2966 H 0 0 0 0 0 0 -0.0476 4.6846 1.7553 H 0 0 0 0 0 0 -2.8611 4.2590 -1.5258 H 0 0 0 0 0 0 -2.7901 5.7381 -0.5830 H 0 0 0 0 0 0 -1.4795 5.3419 -1.6817 H 0 0 0 0 0 0 -2.0804 3.0863 1.9813 H 0 0 0 0 0 0 -3.1718 4.3796 1.5283 H 0 0 0 0 0 0 -3.1814 2.8689 0.6276 H 0 0 0 0 0 0 -0.7971 3.0126 -1.4520 H 0 0 0 0 0 0 0.4781 1.4572 -1.6971 H 0 0 0 0 0 0 1.3089 -2.8092 1.3398 H 0 0 0 0 0 0 3.5039 -3.9881 0.9129 H 0 0 0 0 0 0 6.7678 -1.4631 -2.2319 H 0 0 0 0 0 0 7.0914 -2.9780 -1.4494 H 0 0 0 0 0 0 0.2695 -0.6442 3.0708 H 0 0 0 0 0 0 -1.9444 -0.5349 4.1700 H 0 0 0 0 0 0 -4.0224 -0.6623 2.8036 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 M END > fgfr1_clustered_3D_MM.sdf > ZINC03815523 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -152.852 > 0.000144806 > 1 $$$$ ZINC03815544 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.7204 -2.2257 -1.9352 C 0 0 0 0 0 0 -2.7194 -2.3788 -0.8027 C 0 0 0 0 0 0 -3.0522 -3.1979 0.2945 C 0 0 0 0 0 0 -2.1486 -3.3575 1.3577 C 0 0 0 0 0 0 -0.9125 -2.6901 1.3312 C 0 0 0 0 0 0 -0.5608 -1.8589 0.2469 C 0 0 0 0 0 0 -1.4680 -1.7137 -0.8377 C 0 0 0 0 0 0 -1.1180 -0.8462 -2.0433 C 0 0 0 0 0 0 0.7354 -1.1582 0.2958 C 0 0 0 0 0 0 1.9139 -1.8455 -0.0319 C 0 0 0 0 0 0 3.1354 -1.1582 0.0290 C 0 0 0 0 0 0 4.3456 -1.7838 -0.2945 C 0 0 0 0 0 0 5.5104 -1.1283 -0.2256 N 0 0 0 0 0 0 5.4333 0.1241 0.1687 C 0 0 0 0 0 0 4.3594 0.8130 0.4912 N 0 0 0 0 0 0 3.1812 0.1710 0.4172 C 0 0 0 0 0 0 2.0516 0.8261 0.7407 N 0 0 0 0 0 0 0.8539 0.2074 0.6492 C 0 0 0 0 0 0 -0.3417 0.8746 1.0069 N 0 0 0 0 0 0 -0.9505 1.8142 0.2731 C 0 0 0 0 0 0 -0.4877 2.2932 -0.7591 O 0 0 0 0 0 0 -2.1592 2.1395 0.7667 N 0 0 0 0 0 0 -3.1618 3.0487 0.1982 C 0 0 0 0 0 0 -3.6278 2.5486 -1.1850 C 0 0 0 0 0 0 -4.3667 3.0468 1.1556 C 0 0 0 0 0 0 -2.6089 4.4852 0.0992 C 0 0 0 0 0 0 6.6164 0.7867 0.2523 N 0 0 0 0 0 0 -3.3224 -2.6517 -2.8564 H 0 0 0 0 0 0 -4.6583 -2.7340 -1.7108 H 0 0 0 0 0 0 -3.9476 -1.1735 -2.1082 H 0 0 0 0 0 0 -4.0021 -3.7125 0.3253 H 0 0 0 0 0 0 -2.4051 -3.9901 2.1950 H 0 0 0 0 0 0 -0.2293 -2.8155 2.1592 H 0 0 0 0 0 0 -1.2315 -1.4128 -2.9670 H 0 0 0 0 0 0 -1.7789 0.0195 -2.0906 H 0 0 0 0 0 0 -0.0960 -0.4709 -2.0278 H 0 0 0 0 0 0 1.8706 -2.8841 -0.3270 H 0 0 0 0 0 0 4.3854 -2.8166 -0.6084 H 0 0 0 0 0 0 -0.8807 0.4279 1.7256 H 0 0 0 0 0 0 -2.4325 1.6979 1.6276 H 0 0 0 0 0 0 -3.9919 1.5217 -1.1394 H 0 0 0 0 0 0 -4.4357 3.1670 -1.5775 H 0 0 0 0 0 0 -2.8218 2.5782 -1.9194 H 0 0 0 0 0 0 -4.0899 3.3944 2.1519 H 0 0 0 0 0 0 -5.1587 3.7044 0.7943 H 0 0 0 0 0 0 -4.7980 2.0500 1.2589 H 0 0 0 0 0 0 -1.7792 4.5540 -0.6057 H 0 0 0 0 0 0 -3.3743 5.1815 -0.2449 H 0 0 0 0 0 0 -2.2479 4.8446 1.0634 H 0 0 0 0 0 0 6.5687 1.7899 0.3238 H 0 0 0 0 0 0 7.4071 0.3702 -0.2097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > fgfr1_clustered_3D_MM.sdf > ZINC03815544 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -159.346 > 4.81296e-05 > 1 $$$$ ZINC03815518 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.3413 5.8409 1.0359 C 0 0 0 0 0 0 0.1365 5.1395 0.3979 C 0 0 0 0 0 0 0.2027 3.6983 0.6031 N 0 0 0 0 0 0 -0.7203 2.8489 0.1309 C 0 0 0 0 0 0 -1.6853 3.2311 -0.5224 O 0 0 0 0 0 0 -0.4254 1.5725 0.4141 N 0 0 0 0 0 0 -1.1810 0.4011 0.1340 C 0 0 0 0 0 0 -0.4207 -0.7733 -0.1008 C 0 0 0 0 0 0 -1.1274 -1.9648 -0.3332 C 0 0 0 0 0 0 -2.5287 -1.9398 -0.3110 C 0 0 0 0 0 0 -3.2875 -3.0945 -0.5403 C 0 0 0 0 0 0 -4.6250 -3.0691 -0.5086 N 0 0 0 0 0 0 -5.1632 -1.8950 -0.2593 C 0 0 0 0 0 0 -4.5538 -0.7531 -0.0226 N 0 0 0 0 0 0 -3.2106 -0.7616 -0.0573 C 0 0 0 0 0 0 -2.5319 0.3748 0.1780 N 0 0 0 0 0 0 -6.5213 -1.8655 -0.2326 N 0 0 0 0 0 0 1.0552 -0.7966 -0.1179 C 0 0 0 0 0 0 1.7835 -0.0676 -1.0816 C 0 0 0 0 0 0 3.1910 -0.0795 -1.1028 C 0 0 0 0 0 0 3.8860 -0.8490 -0.1374 C 0 0 0 0 0 0 3.1758 -1.5962 0.8346 C 0 0 0 0 0 0 1.7684 -1.5592 0.8298 C 0 0 0 0 0 0 3.7691 -2.3704 1.8081 O 0 0 0 0 0 0 5.1865 -2.4581 1.8306 C 0 0 0 0 0 0 3.7996 0.6780 -2.0798 O 0 0 0 0 0 0 5.2167 0.6544 -2.1688 C 0 0 0 0 0 0 1.2845 6.9185 0.8777 H 0 0 0 0 0 0 1.3787 5.6696 2.1122 H 0 0 0 0 0 0 2.2800 5.4951 0.6019 H 0 0 0 0 0 0 0.1010 5.3518 -0.6726 H 0 0 0 0 0 0 -0.7927 5.5226 0.8245 H 0 0 0 0 0 0 0.9779 3.3465 1.1382 H 0 0 0 0 0 0 0.4847 1.3916 0.7971 H 0 0 0 0 0 0 -0.5933 -2.8836 -0.5288 H 0 0 0 0 0 0 -2.8235 -4.0481 -0.7451 H 0 0 0 0 0 0 -6.9620 -1.0371 0.1326 H 0 0 0 0 0 0 -7.0122 -2.7432 -0.2075 H 0 0 0 0 0 0 1.2569 0.5151 -1.8252 H 0 0 0 0 0 0 4.9630 -0.8660 -0.1427 H 0 0 0 0 0 0 1.2319 -2.1273 1.5766 H 0 0 0 0 0 0 5.6436 -1.4833 2.0056 H 0 0 0 0 0 0 5.4930 -3.1155 2.6442 H 0 0 0 0 0 0 5.5751 -2.8798 0.9027 H 0 0 0 0 0 0 5.5346 1.2810 -3.0022 H 0 0 0 0 0 0 5.6797 1.0506 -1.2641 H 0 0 0 0 0 0 5.5883 -0.3542 -2.3550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > fgfr1_clustered_3D_MM.sdf > ZINC03815518 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -148.639 > 6.76778e-05 > 1 $$$$ ZINC03815515 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -5.0110 1.2192 -0.6469 C 0 0 0 0 0 0 -4.3993 2.2184 0.3568 C 0 0 0 0 0 0 -5.2262 2.1850 1.6544 C 0 0 0 0 0 0 -4.4313 3.6501 -0.2160 C 0 0 0 0 0 0 -3.0290 1.8269 0.7089 N 0 0 0 0 0 0 -1.9621 1.7063 -0.0973 C 0 0 0 0 0 0 -1.9768 1.9404 -1.3011 O 0 0 0 0 0 0 -0.8765 1.2759 0.5592 N 0 0 0 0 0 0 0.4064 0.9221 -0.0357 C 0 0 2 0 0 0 0.6758 -0.6009 0.1939 C 0 0 2 0 0 0 2.0961 -1.0140 -0.2618 C 0 0 0 0 0 0 3.1512 -0.0817 0.3374 C 0 0 1 0 0 0 4.5736 -0.4234 -0.1548 C 0 0 0 0 0 0 5.2765 1.8489 -0.0128 C 0 0 1 0 0 0 3.8921 2.3082 0.4908 C 0 0 0 0 0 0 2.7975 1.3658 -0.0371 C 0 0 2 0 0 0 1.4986 1.7098 0.5374 N 0 0 1 0 0 0 6.3161 2.6523 0.5726 N 0 0 0 0 0 0 -0.4578 -1.5566 -0.3356 C 0 0 0 0 0 0 -0.2221 -2.1237 -1.7674 C 0 0 1 0 0 0 -1.3499 -3.0645 -2.2182 C 0 0 0 0 0 0 -1.5370 -4.2188 -1.2286 C 0 0 0 0 0 0 -1.8415 -3.6705 0.1689 C 0 0 0 0 0 0 -0.7470 -2.7090 0.6659 C 0 0 2 0 0 0 -1.3061 -2.0550 2.2334 Cl 0 0 0 0 0 0 -0.0963 -0.8169 -2.9746 Cl 0 0 0 0 0 0 5.5462 0.4966 0.4296 N 0 0 1 0 0 0 -4.9724 0.1966 -0.2702 H 0 0 0 0 0 0 -6.0557 1.4543 -0.8526 H 0 0 0 0 0 0 -4.4884 1.2348 -1.6044 H 0 0 0 0 0 0 -4.8340 2.8783 2.3997 H 0 0 0 0 0 0 -6.2640 2.4654 1.4684 H 0 0 0 0 0 0 -5.2365 1.1892 2.0999 H 0 0 0 0 0 0 -3.8964 3.7199 -1.1641 H 0 0 0 0 0 0 -5.4540 3.9780 -0.4049 H 0 0 0 0 0 0 -3.9778 4.3673 0.4689 H 0 0 0 0 0 0 -2.8872 1.6035 1.6791 H 0 0 0 0 0 0 -0.9557 1.0931 1.5449 H 0 0 0 0 0 0 0.3838 1.1301 -1.1075 H 0 0 0 0 0 0 0.7048 -0.7004 1.2783 H 0 0 0 0 0 0 2.1812 -0.9622 -1.3466 H 0 0 0 0 0 0 2.3048 -2.0434 0.0291 H 0 0 0 0 0 0 3.1289 -0.1867 1.4241 H 0 0 0 0 0 0 4.8352 -1.4412 0.1369 H 0 0 0 0 0 0 4.6313 -0.3810 -1.2438 H 0 0 0 0 0 0 5.3362 1.9088 -1.1020 H 0 0 0 0 0 0 3.6945 3.3291 0.1619 H 0 0 0 0 0 0 3.8751 2.3247 1.5824 H 0 0 0 0 0 0 2.7504 1.4653 -1.1235 H 0 0 0 0 0 0 1.3156 2.6873 0.3508 H 0 0 0 0 0 0 7.2086 2.2951 0.2594 H 0 0 0 0 0 0 6.2574 3.5998 0.2255 H 0 0 0 0 0 0 -1.3920 -1.0029 -0.3990 H 0 0 0 0 0 0 0.7135 -2.6813 -1.8085 H 0 0 0 0 0 0 -2.2814 -2.5038 -2.3132 H 0 0 0 0 0 0 -1.1287 -3.4603 -3.2104 H 0 0 0 0 0 0 -2.3508 -4.8649 -1.5603 H 0 0 0 0 0 0 -0.6396 -4.8385 -1.2010 H 0 0 0 0 0 0 -2.8004 -3.1500 0.1474 H 0 0 0 0 0 0 -1.9587 -4.4951 0.8733 H 0 0 0 0 0 0 0.1693 -3.2677 0.8618 H 0 0 0 0 0 0 5.4511 0.4739 1.4370 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 27 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 14 27 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 50 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 59 1 0 0 0 23 60 1 0 0 0 24 25 1 0 0 0 24 61 1 0 0 0 27 62 1 0 0 0 M END > fgfr1_clustered_3D_MM.sdf > ZINC03815515 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 9_R_8_17_10_39 > 10_R_9_19_11_40 > 12_S_16_13_11_43 > 14_S_27_18_15_46 > 16_S_17_12_15_49 > 20_R_26_19_21_54 > 24_S_25_19_23_61 > 6.47525 > 9.28188e-05 > 1 $$$$ ZINC03815547 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.1915 -4.6196 -0.0334 C 0 0 0 0 0 0 0.8513 -4.2065 0.6086 C 0 0 0 0 0 0 0.6159 -5.0693 1.8611 C 0 0 0 0 0 0 -0.3161 -4.4323 -0.3751 C 0 0 0 0 0 0 0.8913 -2.8071 1.0509 N 0 0 0 0 0 0 1.0503 -1.7015 0.3011 C 0 0 0 0 0 0 1.2581 -1.7247 -0.9097 O 0 0 0 0 0 0 0.9534 -0.5764 1.0246 N 0 0 0 0 0 0 0.9835 0.7460 0.5158 C 0 0 0 0 0 0 -0.0346 1.1921 -0.3700 C 0 0 0 0 0 0 0.0574 2.5106 -0.8421 C 0 0 0 0 0 0 1.1037 3.3246 -0.3843 C 0 0 0 0 0 0 1.2470 4.6491 -0.8153 C 0 0 0 0 0 0 2.2373 5.4263 -0.3602 N 0 0 0 0 0 0 3.0542 4.8590 0.5002 C 0 0 0 0 0 0 3.0120 3.6332 0.9793 N 0 0 0 0 0 0 2.0272 2.8402 0.5248 C 0 0 0 0 0 0 1.9417 1.5765 0.9808 N 0 0 0 0 0 0 4.0622 5.6464 0.9586 N 0 0 0 0 0 0 -1.1742 0.3593 -0.7981 C 0 0 0 0 0 0 -1.2908 -0.0625 -2.1384 C 0 0 0 0 0 0 -2.3652 -0.8767 -2.5402 C 0 0 0 0 0 0 -3.3393 -1.2764 -1.6064 C 0 0 0 0 0 0 -3.2445 -0.8591 -0.2565 C 0 0 0 0 0 0 -2.1639 -0.0400 0.1267 C 0 0 0 0 0 0 -4.1443 -1.2040 0.7284 O 0 0 0 0 0 0 -5.2300 -2.0484 0.3753 C 0 0 0 0 0 0 3.0318 -4.4387 0.6376 H 0 0 0 0 0 0 2.1978 -5.6798 -0.2886 H 0 0 0 0 0 0 2.3865 -4.0716 -0.9562 H 0 0 0 0 0 0 -0.3251 -4.8179 2.3526 H 0 0 0 0 0 0 0.5730 -6.1294 1.6072 H 0 0 0 0 0 0 1.4165 -4.9457 2.5918 H 0 0 0 0 0 0 -0.1766 -3.8794 -1.3052 H 0 0 0 0 0 0 -0.4102 -5.4849 -0.6437 H 0 0 0 0 0 0 -1.2686 -4.1146 0.0509 H 0 0 0 0 0 0 0.7278 -2.6716 2.0335 H 0 0 0 0 0 0 0.9805 -0.6516 2.0243 H 0 0 0 0 0 0 -0.6817 2.8904 -1.5327 H 0 0 0 0 0 0 0.5625 5.0943 -1.5225 H 0 0 0 0 0 0 4.5888 5.3186 1.7514 H 0 0 0 0 0 0 4.0104 6.6335 0.7701 H 0 0 0 0 0 0 -0.5335 0.2130 -2.8587 H 0 0 0 0 0 0 -2.4334 -1.2060 -3.5666 H 0 0 0 0 0 0 -4.1446 -1.9064 -1.9509 H 0 0 0 0 0 0 -2.0930 0.2775 1.1563 H 0 0 0 0 0 0 -5.8689 -1.5828 -0.3763 H 0 0 0 0 0 0 -4.8804 -3.0136 0.0061 H 0 0 0 0 0 0 -5.8421 -2.2354 1.2574 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > fgfr1_clustered_3D_MM.sdf > ZINC03815547 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -150.499 > 0.000125361 > 1 $$$$ ZINC03815511 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.1649 -2.9764 -0.7433 C 0 0 0 0 0 0 -4.1964 -1.8332 0.2917 C 0 0 0 0 0 0 -5.0687 -2.2683 1.4827 C 0 0 0 0 0 0 -4.8039 -0.5571 -0.3275 C 0 0 0 0 0 0 -2.8516 -1.5663 0.8175 N 0 0 0 0 0 0 -1.7605 -1.1532 0.1480 C 0 0 0 0 0 0 -1.7453 -0.9531 -1.0634 O 0 0 0 0 0 0 -0.7093 -0.9601 0.9578 N 0 0 0 0 0 0 0.6139 -0.6138 0.5808 C 0 0 0 0 0 0 0.8973 0.5777 -0.1417 C 0 0 0 0 0 0 2.2404 0.8207 -0.4740 C 0 0 0 0 0 0 3.2245 -0.0786 -0.0410 C 0 0 0 0 0 0 4.5787 0.1113 -0.3421 C 0 0 0 0 0 0 5.5140 -0.7448 0.0878 N 0 0 0 0 0 0 5.0719 -1.7558 0.8032 C 0 0 0 0 0 0 3.8300 -2.0370 1.1386 N 0 0 0 0 0 0 2.8817 -1.1879 0.7084 C 0 0 0 0 0 0 1.5956 -1.4291 1.0231 N 0 0 0 0 0 0 6.0222 -2.6183 1.2494 N 0 0 0 0 0 0 -0.1251 1.5625 -0.5531 C 0 0 0 0 0 0 -0.9759 2.1721 0.3988 C 0 0 0 0 0 0 -1.9647 3.0904 -0.0020 C 0 0 0 0 0 0 -2.1140 3.4194 -1.3619 C 0 0 0 0 0 0 -1.2634 2.8321 -2.3166 C 0 0 0 0 0 0 -0.2747 1.9141 -1.9147 C 0 0 0 0 0 0 0.5475 1.3789 -2.8499 F 0 0 0 0 0 0 -0.8461 1.8764 1.7153 F 0 0 0 0 0 0 -3.7126 -3.8793 -0.3318 H 0 0 0 0 0 0 -5.1701 -3.2362 -1.0768 H 0 0 0 0 0 0 -3.5974 -2.7035 -1.6340 H 0 0 0 0 0 0 -5.1267 -1.4908 2.2457 H 0 0 0 0 0 0 -6.0900 -2.4844 1.1655 H 0 0 0 0 0 0 -4.6817 -3.1714 1.9568 H 0 0 0 0 0 0 -4.2510 -0.2298 -1.2091 H 0 0 0 0 0 0 -5.8339 -0.7234 -0.6445 H 0 0 0 0 0 0 -4.8084 0.2713 0.3816 H 0 0 0 0 0 0 -2.7550 -1.6946 1.8105 H 0 0 0 0 0 0 -0.7982 -1.2670 1.9089 H 0 0 0 0 0 0 2.5101 1.6971 -1.0459 H 0 0 0 0 0 0 4.9190 0.9540 -0.9260 H 0 0 0 0 0 0 5.7044 -3.5080 1.5969 H 0 0 0 0 0 0 6.9315 -2.5589 0.8224 H 0 0 0 0 0 0 -2.6086 3.5393 0.7398 H 0 0 0 0 0 0 -2.8751 4.1205 -1.6717 H 0 0 0 0 0 0 -1.3655 3.0793 -3.3630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 M END > fgfr1_clustered_3D_MM.sdf > ZINC03815511 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -167.339 > 0.000104017 > 1 $$$$ ZINC03815539 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 5.5014 2.1940 -0.1698 C 0 0 0 0 0 0 4.0047 1.9688 -0.1098 C 0 0 0 0 0 0 3.3217 2.0731 1.1158 C 0 0 0 0 0 0 1.9292 1.8630 1.1765 C 0 0 0 0 0 0 1.2033 1.5457 0.0015 C 0 0 0 0 0 0 1.8976 1.4404 -1.2294 C 0 0 0 0 0 0 3.2903 1.6505 -1.2792 C 0 0 0 0 0 0 1.1573 1.0926 -2.5103 C 0 0 0 0 0 0 -0.2504 1.2990 0.0656 C 0 0 0 0 0 0 -1.1449 2.3767 -0.0162 C 0 0 0 0 0 0 -2.5207 2.1181 0.0606 C 0 0 0 0 0 0 -3.4662 3.1481 -0.0172 C 0 0 0 0 0 0 -4.7784 2.8992 0.0650 N 0 0 0 0 0 0 -5.1056 1.6359 0.2300 C 0 0 0 0 0 0 -4.3093 0.5916 0.3106 N 0 0 0 0 0 0 -2.9889 0.8240 0.2216 C 0 0 0 0 0 0 -2.1263 -0.2046 0.2998 N 0 0 0 0 0 0 -0.7937 -0.0008 0.2004 C 0 0 0 0 0 0 0.1736 -1.0389 0.2888 N 0 0 0 0 0 0 0.0683 -2.3334 -0.0425 C 0 0 0 0 0 0 -0.9169 -2.8546 -0.5546 O 0 0 0 0 0 0 1.2078 -3.0040 0.2110 N 0 0 0 0 0 0 1.5115 -4.4187 -0.0405 C 0 0 0 0 0 0 1.4330 -4.7367 -1.5478 C 0 0 0 0 0 0 2.9528 -4.6627 0.4413 C 0 0 0 0 0 0 0.5608 -5.3347 0.7572 C 0 0 0 0 0 0 -6.4367 1.3821 0.3272 N 0 0 0 0 0 0 1.2236 1.9769 2.5175 C 0 0 0 0 0 0 6.0304 1.2520 -0.0238 H 0 0 0 0 0 0 5.7945 2.6067 -1.1357 H 0 0 0 0 0 0 5.8224 2.8924 0.6036 H 0 0 0 0 0 0 3.8715 2.3165 2.0138 H 0 0 0 0 0 0 3.8156 1.5677 -2.2201 H 0 0 0 0 0 0 0.3426 1.7956 -2.6852 H 0 0 0 0 0 0 1.8177 1.1267 -3.3770 H 0 0 0 0 0 0 0.7368 0.0883 -2.4494 H 0 0 0 0 0 0 -0.7699 3.3833 -0.1329 H 0 0 0 0 0 0 -3.1732 4.1799 -0.1447 H 0 0 0 0 0 0 1.0885 -0.7071 0.5400 H 0 0 0 0 0 0 1.9571 -2.4835 0.6334 H 0 0 0 0 0 0 2.0787 -4.0807 -2.1321 H 0 0 0 0 0 0 1.7373 -5.7638 -1.7517 H 0 0 0 0 0 0 0.4185 -4.6258 -1.9335 H 0 0 0 0 0 0 3.0622 -4.4544 1.5065 H 0 0 0 0 0 0 3.2505 -5.7005 0.2844 H 0 0 0 0 0 0 3.6684 -4.0380 -0.0951 H 0 0 0 0 0 0 -0.4732 -5.2361 0.4233 H 0 0 0 0 0 0 0.8314 -6.3845 0.6403 H 0 0 0 0 0 0 0.5822 -5.1069 1.8233 H 0 0 0 0 0 0 -6.7230 0.4215 0.2297 H 0 0 0 0 0 0 -7.0663 2.1103 0.0353 H 0 0 0 0 0 0 0.6956 1.0530 2.7551 H 0 0 0 0 0 0 1.9278 2.1762 3.3256 H 0 0 0 0 0 0 0.4991 2.7912 2.4973 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > fgfr1_clustered_3D_MM.sdf > ZINC03815539 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -163.975 > 8.62478e-05 > 1 $$$$ ZINC03815512 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.9300 4.7563 -0.0071 C 0 0 0 0 0 0 -0.5861 4.7267 -0.2927 C 0 0 0 0 0 0 -0.8964 5.7281 -1.4195 C 0 0 0 0 0 0 -1.3827 5.1326 0.9643 C 0 0 0 0 0 0 -1.0005 3.4006 -0.7689 N 0 0 0 0 0 0 -0.9119 2.2206 -0.1299 C 0 0 0 0 0 0 -0.4630 2.1015 1.0057 O 0 0 0 0 0 0 -1.3367 1.1991 -0.8878 N 0 0 0 0 0 0 -1.4818 -0.1663 -0.5243 C 0 0 0 0 0 0 -0.3976 -0.9293 -0.0066 C 0 0 0 0 0 0 -0.6415 -2.2855 0.2687 C 0 0 0 0 0 0 -1.9089 -2.8195 0.0008 C 0 0 0 0 0 0 -2.2136 -4.1609 0.2640 C 0 0 0 0 0 0 -3.4238 -4.6655 -0.0059 N 0 0 0 0 0 0 -4.2866 -3.8227 -0.5299 C 0 0 0 0 0 0 -4.1137 -2.5478 -0.8111 N 0 0 0 0 0 0 -2.9048 -2.0289 -0.5400 C 0 0 0 0 0 0 -2.6735 -0.7313 -0.8125 N 0 0 0 0 0 0 -5.5111 -4.3378 -0.8145 N 0 0 0 0 0 0 0.9565 -0.3870 0.2432 C 0 0 0 0 0 0 1.7840 0.0162 -0.8349 C 0 0 0 0 0 0 3.0546 0.5712 -0.5964 C 0 0 0 0 0 0 3.5227 0.7261 0.7194 C 0 0 0 0 0 0 2.7242 0.3165 1.8017 C 0 0 0 0 0 0 1.4468 -0.2429 1.5686 C 0 0 0 0 0 0 0.4814 -0.7517 2.9156 Cl 0 0 0 0 0 0 3.3424 0.4995 3.4049 Cl 0 0 0 0 0 0 1.2667 -0.1695 -2.4743 Cl 0 0 0 0 0 0 1.5097 4.4437 -0.8762 H 0 0 0 0 0 0 1.2610 5.7593 0.2642 H 0 0 0 0 0 0 1.2014 4.1003 0.8212 H 0 0 0 0 0 0 -1.9605 5.7479 -1.6594 H 0 0 0 0 0 0 -0.6126 6.7424 -1.1349 H 0 0 0 0 0 0 -0.3536 5.4872 -2.3346 H 0 0 0 0 0 0 -1.1638 4.4829 1.8128 H 0 0 0 0 0 0 -1.1404 6.1495 1.2750 H 0 0 0 0 0 0 -2.4584 5.0911 0.7901 H 0 0 0 0 0 0 -1.3842 3.3902 -1.6989 H 0 0 0 0 0 0 -1.7963 1.4375 -1.7477 H 0 0 0 0 0 0 0.1411 -2.9069 0.6799 H 0 0 0 0 0 0 -1.4864 -4.8368 0.6895 H 0 0 0 0 0 0 -6.2519 -3.6818 -0.9994 H 0 0 0 0 0 0 -5.7402 -5.2286 -0.4060 H 0 0 0 0 0 0 3.6717 0.8786 -1.4280 H 0 0 0 0 0 0 4.4974 1.1537 0.9027 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 M END > fgfr1_clustered_3D_MM.sdf > ZINC03815512 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -161.976 > 0.000135991 > 1 $$$$ ZINC03815562 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -5.8164 -2.2857 1.1745 C 0 0 0 0 0 0 -4.9117 -2.0188 -0.0296 C 0 0 0 0 0 0 -3.8840 -1.1256 0.3734 O 0 0 0 0 0 0 -2.9304 -0.7671 -0.5547 C 0 0 0 0 0 0 -2.9264 -1.1968 -1.9040 C 0 0 0 0 0 0 -1.9011 -0.7831 -2.7748 C 0 0 0 0 0 0 -0.8725 0.0562 -2.3097 C 0 0 0 0 0 0 -0.8542 0.4913 -0.9686 C 0 0 0 0 0 0 -1.8966 0.0800 -0.1090 C 0 0 0 0 0 0 0.2406 1.3465 -0.4722 C 0 0 0 0 0 0 0.3638 2.6510 -0.9753 C 0 0 0 0 0 0 1.3631 3.4877 -0.4575 C 0 0 0 0 0 0 1.5336 4.7998 -0.9159 C 0 0 0 0 0 0 2.4777 5.5991 -0.4044 N 0 0 0 0 0 0 3.2235 5.0654 0.5381 C 0 0 0 0 0 0 3.1490 3.8544 1.0498 N 0 0 0 0 0 0 2.2105 3.0393 0.5397 C 0 0 0 0 0 0 2.0951 1.7894 1.0260 N 0 0 0 0 0 0 1.1847 0.9365 0.5087 C 0 0 0 0 0 0 1.1204 -0.3688 1.0575 N 0 0 0 0 0 0 1.2590 -1.5183 0.3805 C 0 0 0 0 0 0 1.5689 -1.5838 -0.8067 O 0 0 0 0 0 0 1.0149 -2.5961 1.1476 N 0 0 0 0 0 0 0.9704 -4.0067 0.7434 C 0 0 0 0 0 0 2.3440 -4.4737 0.2197 C 0 0 0 0 0 0 0.6145 -4.8247 1.9975 C 0 0 0 0 0 0 -0.1239 -4.2314 -0.3216 C 0 0 0 0 0 0 4.1848 5.8752 1.0542 N 0 0 0 0 0 0 -6.2635 -1.3604 1.5384 H 0 0 0 0 0 0 -6.6243 -2.9689 0.9125 H 0 0 0 0 0 0 -5.2525 -2.7307 1.9945 H 0 0 0 0 0 0 -5.4984 -1.5833 -0.8400 H 0 0 0 0 0 0 -4.4836 -2.9586 -0.3820 H 0 0 0 0 0 0 -3.6933 -1.8470 -2.2954 H 0 0 0 0 0 0 -1.8940 -1.1220 -3.8002 H 0 0 0 0 0 0 -0.0744 0.3408 -2.9806 H 0 0 0 0 0 0 -1.9016 0.4067 0.9202 H 0 0 0 0 0 0 -0.3175 3.0036 -1.7362 H 0 0 0 0 0 0 0.9077 5.2173 -1.6910 H 0 0 0 0 0 0 1.0689 -0.4106 2.0583 H 0 0 0 0 0 0 0.7728 -2.4260 2.1084 H 0 0 0 0 0 0 3.1347 -4.2938 0.9487 H 0 0 0 0 0 0 2.3402 -5.5410 -0.0037 H 0 0 0 0 0 0 2.6248 -3.9595 -0.7004 H 0 0 0 0 0 0 -0.3543 -4.5343 2.4064 H 0 0 0 0 0 0 0.5617 -5.8906 1.7710 H 0 0 0 0 0 0 1.3592 -4.6996 2.7847 H 0 0 0 0 0 0 0.1024 -3.7104 -1.2531 H 0 0 0 0 0 0 -0.2270 -5.2888 -0.5672 H 0 0 0 0 0 0 -1.0970 -3.8761 0.0199 H 0 0 0 0 0 0 4.6455 5.5762 1.8977 H 0 0 0 0 0 0 4.1428 6.8555 0.8315 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > fgfr1_clustered_3D_MM.sdf > ZINC03815562 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -152.278 > 0.000151547 > 1 $$$$ ZINC03815500 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 6.5861 -3.1050 -1.3747 C 0 0 0 0 0 0 5.3392 -2.4274 -1.4197 O 0 0 0 0 0 0 5.1957 -1.3857 -0.4634 C 0 0 2 0 0 0 3.6887 -1.1146 -0.3240 C 0 0 0 0 0 0 3.4062 0.0477 0.6558 C 0 0 0 0 0 0 4.1617 1.3138 0.1936 C 0 0 0 0 0 0 5.6718 1.0599 0.0591 C 0 0 1 0 0 0 5.9379 -0.1100 -0.9092 C 0 0 0 0 0 0 6.2540 2.2632 -0.4237 O 0 0 0 0 0 0 7.6480 2.3829 -0.1827 C 0 0 0 0 0 0 1.8949 0.3139 0.9287 C 0 0 1 0 0 0 1.1145 0.7206 -0.3430 C 0 0 0 0 0 0 -0.3566 0.9832 -0.0015 C 0 0 1 0 0 0 -1.1944 1.3478 -1.2435 C 0 0 0 0 0 0 -2.5786 1.5988 -0.8455 N 0 0 1 0 0 0 -3.1848 0.3769 -0.3219 C 0 0 1 0 0 0 -2.4385 -0.0172 0.9775 C 0 0 0 0 0 0 -0.9486 -0.2579 0.6868 C 0 0 2 0 0 0 1.1694 -0.8659 1.6403 C 0 0 1 0 0 0 1.7657 -1.1147 2.9294 N 0 0 0 0 0 0 -4.6156 0.4822 -0.0970 N 0 0 0 0 0 0 -5.4662 -0.5458 0.0604 C 0 0 0 0 0 0 -5.0863 -1.7185 0.0813 O 0 0 0 0 0 0 -6.9584 -0.1944 0.2152 C 0 0 0 0 0 0 -7.6578 -0.7694 -0.7636 F 0 0 0 0 0 0 -7.3997 -0.6320 1.3948 F 0 0 0 0 0 0 -7.1260 1.1307 0.1517 F 0 0 0 0 0 0 -0.2138 -0.5214 1.9219 N 0 0 2 0 0 0 7.4186 -2.4439 -1.6144 H 0 0 0 0 0 0 6.7611 -3.5488 -0.3939 H 0 0 0 0 0 0 6.5853 -3.9112 -2.1083 H 0 0 0 0 0 0 5.5772 -1.7169 0.5044 H 0 0 0 0 0 0 3.2801 -0.8876 -1.3089 H 0 0 0 0 0 0 3.1977 -2.0281 0.0098 H 0 0 0 0 0 0 3.8549 -0.2260 1.6106 H 0 0 0 0 0 0 3.9940 2.1283 0.8994 H 0 0 0 0 0 0 3.7798 1.6568 -0.7678 H 0 0 0 0 0 0 6.0710 0.8233 1.0474 H 0 0 0 0 0 0 5.6139 0.1676 -1.9130 H 0 0 0 0 0 0 7.0069 -0.3033 -0.9723 H 0 0 0 0 0 0 7.9971 3.3466 -0.5535 H 0 0 0 0 0 0 8.2183 1.6074 -0.6936 H 0 0 0 0 0 0 7.8706 2.3371 0.8840 H 0 0 0 0 0 0 1.8467 1.1670 1.6093 H 0 0 0 0 0 0 1.5412 1.6165 -0.7914 H 0 0 0 0 0 0 1.1712 -0.0686 -1.0919 H 0 0 0 0 0 0 -0.3928 1.8243 0.6944 H 0 0 0 0 0 0 -0.7932 2.2484 -1.7105 H 0 0 0 0 0 0 -1.1513 0.5570 -1.9946 H 0 0 0 0 0 0 -2.5505 2.2944 -0.1117 H 0 0 0 0 0 0 -3.0454 -0.4134 -1.0652 H 0 0 0 0 0 0 -2.5581 0.7598 1.7343 H 0 0 0 0 0 0 -2.8697 -0.9263 1.3991 H 0 0 0 0 0 0 -0.8627 -1.1226 0.0257 H 0 0 0 0 0 0 1.2109 -1.7722 1.0330 H 0 0 0 0 0 0 1.4868 -2.0145 3.2906 H 0 0 0 0 0 0 2.7698 -1.1547 2.8314 H 0 0 0 0 0 0 -5.0386 1.3972 -0.1383 H 0 0 0 0 0 0 -0.6751 -1.2517 2.4441 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 17 53 1 0 0 0 18 28 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 55 1 0 0 0 20 56 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 28 59 1 0 0 0 M END > fgfr1_clustered_3D_MM.sdf > ZINC03815500 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_2_8_4_32 > 7_S_9_8_6_38 > 11_R_19_5_12_44 > 13_S_18_14_12_47 > 16_R_21_15_17_51 > 18_S_28_13_17_54 > 19_S_28_20_11_55 > 31.4569 > 8.15232e-05 > 1 $$$$ ZINC03815566 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -4.3171 -1.6598 -2.4817 C 0 0 0 0 0 0 -3.4931 -1.4324 -1.2253 C 0 0 0 0 0 0 -4.1667 -1.1919 -0.0146 C 0 0 0 0 0 0 -3.4532 -0.9928 1.1804 C 0 0 0 0 0 0 -2.0390 -1.0509 1.1731 C 0 0 0 0 0 0 -1.3454 -1.2756 -0.0465 C 0 0 0 0 0 0 -2.0777 -1.4580 -1.2500 C 0 0 0 0 0 0 -1.3419 -1.6888 -2.5679 C 0 0 0 0 0 0 0.1321 -1.2853 -0.0688 C 0 0 0 0 0 0 0.8215 -2.5071 -0.0505 C 0 0 0 0 0 0 2.2230 -2.4901 -0.0779 C 0 0 0 0 0 0 2.9709 -3.6738 -0.0615 C 0 0 0 0 0 0 4.3085 -3.6552 -0.0942 N 0 0 0 0 0 0 4.8571 -2.4603 -0.1328 C 0 0 0 0 0 0 4.2581 -1.2892 -0.1589 N 0 0 0 0 0 0 2.9148 -1.2905 -0.1242 C 0 0 0 0 0 0 2.2473 -0.1234 -0.1477 N 0 0 0 0 0 0 0.8966 -0.0944 -0.1050 C 0 0 0 0 0 0 0.1174 1.0954 -0.1392 N 0 0 0 0 0 0 0.4621 2.3686 0.1001 C 0 0 0 0 0 0 1.5776 2.7543 0.4328 O 0 0 0 0 0 0 -0.5898 3.1973 -0.0401 N 0 0 0 0 0 0 -0.6414 4.6518 0.1555 C 0 0 0 0 0 0 0.3068 5.3718 -0.8253 C 0 0 0 0 0 0 -2.0858 5.0948 -0.1383 C 0 0 0 0 0 0 -0.2968 5.0218 1.6128 C 0 0 0 0 0 0 6.2153 -2.4384 -0.1574 N 0 0 0 0 0 0 -1.2621 -0.8504 2.4727 C 0 0 0 0 0 0 -4.2325 -0.7210 2.4563 C 0 0 0 0 0 0 -4.2217 -0.8113 -3.1595 H 0 0 0 0 0 0 -3.9905 -2.5616 -3.0001 H 0 0 0 0 0 0 -5.3749 -1.7825 -2.2476 H 0 0 0 0 0 0 -5.2469 -1.1623 -0.0018 H 0 0 0 0 0 0 -1.1625 -2.7541 -2.7120 H 0 0 0 0 0 0 -1.9045 -1.3195 -3.4239 H 0 0 0 0 0 0 -0.3813 -1.1756 -2.5997 H 0 0 0 0 0 0 0.2726 -3.4372 -0.0167 H 0 0 0 0 0 0 2.4980 -4.6443 -0.0263 H 0 0 0 0 0 0 -0.8580 0.9140 -0.3033 H 0 0 0 0 0 0 -1.4621 2.7809 -0.3175 H 0 0 0 0 0 0 0.0961 5.1020 -1.8606 H 0 0 0 0 0 0 0.2139 6.4551 -0.7428 H 0 0 0 0 0 0 1.3525 5.1288 -0.6311 H 0 0 0 0 0 0 -2.7992 4.6137 0.5323 H 0 0 0 0 0 0 -2.2012 6.1722 -0.0118 H 0 0 0 0 0 0 -2.3795 4.8578 -1.1619 H 0 0 0 0 0 0 0.7355 4.7716 1.8616 H 0 0 0 0 0 0 -0.4128 6.0920 1.7873 H 0 0 0 0 0 0 -0.9397 4.5015 2.3233 H 0 0 0 0 0 0 6.6590 -1.5627 -0.3820 H 0 0 0 0 0 0 6.6947 -3.3009 -0.3528 H 0 0 0 0 0 0 -1.0494 0.2082 2.6233 H 0 0 0 0 0 0 -1.8130 -1.2145 3.3386 H 0 0 0 0 0 0 -0.3149 -1.3885 2.4747 H 0 0 0 0 0 0 -3.8428 0.1590 2.9687 H 0 0 0 0 0 0 -5.2872 -0.5392 2.2484 H 0 0 0 0 0 0 -4.1682 -1.5757 3.1301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 M END > fgfr1_clustered_3D_MM.sdf > ZINC03815566 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -164.473 > 5.86217e-05 > 1 $$$$ ZINC03815494 3D Structure written by MMmdl. 70 72 0 0 1 0 999 V2000 -4.0032 -2.9006 -0.0899 C 0 0 0 0 0 0 -2.8783 -3.9093 -0.4034 C 0 0 0 0 0 0 -3.2948 -4.7515 -1.6224 C 0 0 0 0 0 0 -2.6469 -4.8522 0.7951 C 0 0 0 0 0 0 -1.6384 -3.2105 -0.7649 N 0 0 0 0 0 0 -0.9172 -2.3558 -0.0211 C 0 0 0 0 0 0 -1.2015 -2.0427 1.1301 O 0 0 0 0 0 0 0.1324 -1.8570 -0.6911 N 0 0 0 0 0 0 1.1226 -0.9191 -0.1676 C 0 0 2 0 0 0 0.8246 0.5572 -0.6011 C 0 0 2 0 0 0 1.8976 1.5091 -0.0172 C 0 0 0 0 0 0 3.3105 1.0220 -0.3569 C 0 0 1 0 0 0 4.4038 1.8957 0.2898 C 0 0 0 0 0 0 5.9300 0.0457 0.4112 C 0 0 1 0 0 0 4.8952 -0.9035 -0.2289 C 0 0 0 0 0 0 3.4693 -0.4368 0.1010 C 0 0 2 0 0 0 2.4820 -1.2600 -0.5936 N 0 0 2 0 0 0 7.2586 -0.3425 0.0066 N 0 0 0 0 0 0 -0.6223 1.0554 -0.3010 C 0 0 0 0 0 0 -1.0057 2.3199 -1.0989 C 0 0 0 0 0 0 -2.4893 2.6760 -0.9000 C 0 0 1 0 0 0 -2.8080 2.8619 0.5978 C 0 0 0 0 0 0 -2.4054 1.6224 1.4217 C 0 0 1 0 0 0 -0.9242 1.2856 1.1980 C 0 0 0 0 0 0 -2.5788 1.8821 2.8081 O 0 0 0 0 0 0 -3.8903 1.6248 3.2848 C 0 0 0 0 0 0 -2.7300 3.8707 -1.6322 O 0 0 0 0 0 0 -4.0980 4.1248 -1.9145 C 0 0 0 0 0 0 5.7272 1.3980 -0.0801 N 0 0 2 0 0 0 -4.1630 -2.2068 -0.9157 H 0 0 0 0 0 0 -4.9489 -3.4095 0.0993 H 0 0 0 0 0 0 -3.7806 -2.3070 0.7980 H 0 0 0 0 0 0 -2.5311 -5.4850 -1.8848 H 0 0 0 0 0 0 -4.2155 -5.3026 -1.4252 H 0 0 0 0 0 0 -3.4738 -4.1293 -2.5003 H 0 0 0 0 0 0 -2.3932 -4.3016 1.7020 H 0 0 0 0 0 0 -3.5407 -5.4354 1.0189 H 0 0 0 0 0 0 -1.8359 -5.5554 0.6029 H 0 0 0 0 0 0 -1.2965 -3.4040 -1.6901 H 0 0 0 0 0 0 0.2882 -2.1848 -1.6264 H 0 0 0 0 0 0 1.0957 -0.9827 0.9237 H 0 0 0 0 0 0 0.9317 0.5853 -1.6868 H 0 0 0 0 0 0 1.8028 1.5582 1.0673 H 0 0 0 0 0 0 1.7638 2.5230 -0.3922 H 0 0 0 0 0 0 3.4404 1.0774 -1.4398 H 0 0 0 0 0 0 4.2994 1.9092 1.3760 H 0 0 0 0 0 0 4.3068 2.9262 -0.0541 H 0 0 0 0 0 0 5.8515 0.0131 1.5004 H 0 0 0 0 0 0 5.0391 -1.9219 0.1346 H 0 0 0 0 0 0 5.0397 -0.9336 -1.3105 H 0 0 0 0 0 0 3.3198 -0.5124 1.1797 H 0 0 0 0 0 0 2.5958 -1.0635 -1.5774 H 0 0 0 0 0 0 7.9571 0.0579 0.6151 H 0 0 0 0 0 0 7.3597 -1.3449 0.0902 H 0 0 0 0 0 0 -1.3106 0.2889 -0.6520 H 0 0 0 0 0 0 -0.3909 3.1663 -0.7923 H 0 0 0 0 0 0 -0.8136 2.1681 -2.1615 H 0 0 0 0 0 0 -3.0955 1.8646 -1.3077 H 0 0 0 0 0 0 -3.8681 3.0654 0.7363 H 0 0 0 0 0 0 -2.2742 3.7348 0.9750 H 0 0 0 0 0 0 -3.0003 0.7581 1.1179 H 0 0 0 0 0 0 -0.6660 0.4040 1.7842 H 0 0 0 0 0 0 -0.3185 2.1022 1.5904 H 0 0 0 0 0 0 -4.1568 0.5751 3.1540 H 0 0 0 0 0 0 -3.9400 1.8501 4.3501 H 0 0 0 0 0 0 -4.6334 2.2409 2.7786 H 0 0 0 0 0 0 -4.6796 4.2810 -1.0062 H 0 0 0 0 0 0 -4.1801 5.0297 -2.5166 H 0 0 0 0 0 0 -4.5445 3.3069 -2.4812 H 0 0 0 0 0 0 6.4387 2.0248 0.2677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 29 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 14 29 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 52 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 22 59 1 0 0 0 22 60 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 61 1 0 0 0 24 62 1 0 0 0 24 63 1 0 0 0 25 26 1 0 0 0 26 64 1 0 0 0 26 65 1 0 0 0 26 66 1 0 0 0 27 28 1 0 0 0 28 67 1 0 0 0 28 68 1 0 0 0 28 69 1 0 0 0 29 70 1 0 0 0 M END > fgfr1_clustered_3D_MM.sdf > ZINC03815494 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 9_R_8_17_10_41 > 10_R_9_19_11_42 > 12_S_16_13_11_45 > 14_S_29_18_15_48 > 16_S_17_12_15_51 > 21_S_27_22_20_58 > 23_R_25_22_24_61 > 11.4255 > 5.30697e-05 > 1 $$$$ ZINC03815559 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.1867 -0.0234 3.0854 C 0 0 0 0 0 0 1.6529 -0.0114 1.6894 N 0 0 0 0 0 0 0.6396 -0.0039 0.6748 C 0 0 0 0 0 0 1.0434 0.0076 -0.6687 C 0 0 0 0 0 0 2.4650 0.0115 -0.9733 C 0 0 0 0 0 0 3.3926 0.0042 0.0040 C 0 0 0 0 0 0 2.9935 -0.0079 1.4199 C 0 0 0 0 0 0 3.8384 -0.0146 2.3202 O 0 0 0 0 0 0 4.8205 0.0085 -0.3525 C 0 0 0 0 0 0 5.5168 -1.2141 -0.5013 C 0 0 0 0 0 0 6.8936 -1.2047 -0.7987 C 0 0 0 0 0 0 7.5816 0.0158 -0.9387 C 0 0 0 0 0 0 6.8915 1.2325 -0.7785 C 0 0 0 0 0 0 5.5147 1.2347 -0.4810 C 0 0 0 0 0 0 4.7042 2.7505 -0.2914 Cl 0 0 0 0 0 0 4.7090 -2.7343 -0.3368 Cl 0 0 0 0 0 0 0.0343 0.0147 -1.6429 C 0 0 0 0 0 0 -1.2624 0.0107 -1.3104 N 0 0 0 0 0 0 -1.5406 -0.0002 -0.0188 C 0 0 0 0 0 0 -0.6765 -0.0077 0.9790 N 0 0 0 0 0 0 -2.8569 -0.0045 0.3506 N 0 0 0 0 0 0 -4.0105 0.0017 -0.5331 C 0 0 0 0 0 0 -5.3287 -0.0061 0.2523 C 0 0 0 0 0 0 -6.5549 0.0004 -0.6693 C 0 0 0 0 0 0 -7.8767 -0.0073 0.1145 C 0 0 0 0 0 0 -9.1149 -0.0009 -0.8038 C 0 0 0 0 0 0 -10.4358 -0.0085 -0.0292 C 0 0 0 0 0 0 -10.3946 -0.0189 1.2209 O 0 0 0 0 0 0 -11.4760 -0.0038 -0.7202 O 0 5 0 0 0 0 0.5710 -0.9061 3.2605 H 0 0 0 0 0 0 1.9780 -0.0289 3.8352 H 0 0 0 0 0 0 0.5694 0.8550 3.2751 H 0 0 0 0 0 0 2.7588 0.0204 -2.0134 H 0 0 0 0 0 0 7.4217 -2.1401 -0.9148 H 0 0 0 0 0 0 8.6384 0.0185 -1.1633 H 0 0 0 0 0 0 7.4179 2.1706 -0.8791 H 0 0 0 0 0 0 0.2696 0.0237 -2.6970 H 0 0 0 0 0 0 -3.0195 -0.0129 1.3440 H 0 0 0 0 0 0 -3.9553 -0.8686 -1.1884 H 0 0 0 0 0 0 -3.9570 0.8829 -1.1739 H 0 0 0 0 0 0 -5.3717 -0.8865 0.8951 H 0 0 0 0 0 0 -5.3733 0.8635 0.9097 H 0 0 0 0 0 0 -6.5247 0.8798 -1.3137 H 0 0 0 0 0 0 -6.5230 -0.8681 -1.3282 H 0 0 0 0 0 0 -7.9198 -0.8845 0.7620 H 0 0 0 0 0 0 -7.9214 0.8589 0.7764 H 0 0 0 0 0 0 -9.1105 0.8811 -1.4430 H 0 0 0 0 0 0 -9.1088 -0.8721 -1.4575 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M CHG 1 29 -1 M END > fgfr1_clustered_3D_MM.sdf > ZINC03815559 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -110.886 > 8.32621e-05 > 1 $$$$ ZINC01546258 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.8995 4.9585 0.3695 C 0 0 0 0 0 0 0.1203 4.1022 1.1478 C 0 0 0 0 0 0 0.4339 4.7985 2.4840 C 0 0 0 0 0 0 1.4314 3.9539 0.3467 C 0 0 0 0 0 0 -0.4390 2.7837 1.4702 N 0 0 0 0 0 0 -0.8292 1.8165 0.6205 C 0 0 0 0 0 0 -0.8467 1.9504 -0.6002 O 0 0 0 0 0 0 -1.1851 0.6910 1.2571 N 0 0 0 0 0 0 -1.5161 -0.5467 0.6496 C 0 0 0 0 0 0 -0.5647 -1.2299 -0.1581 C 0 0 0 0 0 0 -0.9691 -2.4453 -0.7332 C 0 0 0 0 0 0 -2.2482 -2.9428 -0.4453 C 0 0 0 0 0 0 -2.7067 -4.1496 -0.9876 C 0 0 0 0 0 0 -3.9229 -4.6267 -0.6953 N 0 0 0 0 0 0 -4.6374 -3.8924 0.1292 C 0 0 0 0 0 0 -4.3132 -2.7468 0.6916 N 0 0 0 0 0 0 -3.0980 -2.2532 0.4002 C 0 0 0 0 0 0 -2.7168 -1.0859 0.9515 N 0 0 0 0 0 0 -5.8668 -4.3829 0.4360 N 0 0 0 0 0 0 0.8071 -0.7448 -0.4121 C 0 0 0 0 0 0 1.2314 -0.4441 -1.7230 C 0 0 0 0 0 0 2.5247 0.0477 -1.9826 C 0 0 0 0 0 0 3.4169 0.2392 -0.8987 C 0 0 0 0 0 0 3.0161 -0.0630 0.4261 C 0 0 0 0 0 0 1.7191 -0.5620 0.6487 C 0 0 0 0 0 0 3.8144 0.0994 1.5382 O 0 0 0 0 0 0 5.1090 0.6551 1.3609 C 0 0 0 0 0 0 2.8339 0.3115 -3.2998 O 0 0 0 0 0 0 4.0765 0.9345 -3.5881 C 0 0 0 0 0 0 -1.8437 5.0477 0.9076 H 0 0 0 0 0 0 -0.5217 5.9673 0.2003 H 0 0 0 0 0 0 -1.1210 4.5359 -0.6114 H 0 0 0 0 0 0 1.1567 4.2326 3.0735 H 0 0 0 0 0 0 0.8576 5.7907 2.3216 H 0 0 0 0 0 0 -0.4631 4.9273 3.0913 H 0 0 0 0 0 0 1.2604 3.5074 -0.6340 H 0 0 0 0 0 0 1.9030 4.9221 0.1756 H 0 0 0 0 0 0 2.1528 3.3235 0.8682 H 0 0 0 0 0 0 -0.4712 2.5686 2.4518 H 0 0 0 0 0 0 -1.3418 0.7362 2.2469 H 0 0 0 0 0 0 -0.2918 -2.9931 -1.3727 H 0 0 0 0 0 0 -2.0979 -4.7406 -1.6560 H 0 0 0 0 0 0 -6.5157 -3.7479 0.8709 H 0 0 0 0 0 0 -6.2246 -5.1198 -0.1484 H 0 0 0 0 0 0 0.5447 -0.5627 -2.5485 H 0 0 0 0 0 0 4.4082 0.6159 -1.0849 H 0 0 0 0 0 0 1.4182 -0.7931 1.6598 H 0 0 0 0 0 0 5.7335 0.0178 0.7335 H 0 0 0 0 0 0 5.0578 1.6544 0.9263 H 0 0 0 0 0 0 5.5985 0.7427 2.3308 H 0 0 0 0 0 0 4.9157 0.2911 -3.3211 H 0 0 0 0 0 0 4.1399 1.1307 -4.6584 H 0 0 0 0 0 0 4.1728 1.8907 -3.0717 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > fgfr1_clustered_3D_MM.sdf > ZINC01546258 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -144.981 > 0.00013176 > 1 $$$$ ZINC02006382 3D Structure written by MMmdl. 68 70 0 0 1 0 999 V2000 -9.2803 -2.1766 0.7145 C 0 0 0 0 0 0 -9.0544 -1.4609 -0.6307 C 0 0 0 0 0 0 -10.0899 0.7599 -0.0915 C 0 0 0 0 0 0 -11.2633 0.6448 -1.0793 C 0 0 0 0 0 0 -7.6653 0.4396 0.2505 C 0 0 0 0 0 0 -6.3327 -0.0666 -0.3382 C 0 0 0 0 0 0 -5.1215 0.5191 0.4008 C 0 0 0 0 0 0 -3.7840 -0.0039 -0.1395 C 0 0 0 0 0 0 -2.7157 0.5656 0.6645 N 0 0 1 0 0 0 -1.4058 0.0267 0.3585 C 0 0 2 0 0 0 -0.4443 0.4523 1.4949 C 0 0 0 0 0 0 0.9901 0.0601 1.1282 C 0 0 1 0 0 0 1.3408 0.7251 -0.2010 C 0 0 1 0 0 0 2.8075 0.4896 -0.4861 C 0 0 0 0 0 0 3.7333 0.3281 0.4920 C 0 0 0 0 0 0 3.3180 0.4226 1.9035 C 0 0 0 0 0 0 4.0918 0.5225 2.8498 O 0 0 0 0 0 0 1.9943 0.3811 2.1377 N 0 0 0 0 0 0 5.2291 0.1028 0.2190 C 0 0 0 0 0 0 5.7343 0.5612 -1.1752 C 0 0 2 0 0 0 7.2479 0.3320 -1.3271 C 0 0 0 0 0 0 7.6234 -1.1357 -1.0773 C 0 0 0 0 0 0 7.1375 -1.6003 0.3053 C 0 0 0 0 0 0 5.6281 -1.3676 0.4999 C 0 0 2 0 0 0 4.7069 -2.4824 -0.5534 Cl 0 0 0 0 0 0 5.4075 2.2990 -1.4254 Cl 0 0 0 0 0 0 0.3754 0.2173 -1.2823 C 0 0 0 0 0 0 -8.8693 0.0191 -0.5240 N 0 3 0 0 0 0 -0.9941 0.5945 -0.9210 N 0 0 1 0 0 0 -8.4317 -2.0712 1.3908 H 0 0 0 0 0 0 -10.1736 -1.8238 1.2302 H 0 0 0 0 0 0 -9.4168 -3.2470 0.5518 H 0 0 0 0 0 0 -9.8882 -1.6825 -1.2969 H 0 0 0 0 0 0 -8.1925 -1.9035 -1.1304 H 0 0 0 0 0 0 -10.4017 0.4423 0.9047 H 0 0 0 0 0 0 -9.8484 1.8206 -0.0006 H 0 0 0 0 0 0 -11.6860 -0.3597 -1.1126 H 0 0 0 0 0 0 -12.0754 1.3095 -0.7795 H 0 0 0 0 0 0 -10.9754 0.9298 -2.0921 H 0 0 0 0 0 0 -7.7590 0.1333 1.2938 H 0 0 0 0 0 0 -7.6261 1.5305 0.2663 H 0 0 0 0 0 0 -6.2622 0.1926 -1.3958 H 0 0 0 0 0 0 -6.2722 -1.1535 -0.2733 H 0 0 0 0 0 0 -5.1941 0.2770 1.4631 H 0 0 0 0 0 0 -5.1389 1.6083 0.3323 H 0 0 0 0 0 0 -3.6576 0.2694 -1.1882 H 0 0 0 0 0 0 -3.7495 -1.0929 -0.0736 H 0 0 0 0 0 0 -2.6659 1.5737 0.5820 H 0 0 0 0 0 0 -1.4405 -1.0638 0.2979 H 0 0 0 0 0 0 -0.7382 -0.0283 2.4292 H 0 0 0 0 0 0 -0.4988 1.5290 1.6649 H 0 0 0 0 0 0 1.0240 -1.0241 1.0009 H 0 0 0 0 0 0 1.2246 1.8081 -0.1199 H 0 0 0 0 0 0 3.0849 0.4625 -1.5274 H 0 0 0 0 0 0 1.7092 0.4723 3.1000 H 0 0 0 0 0 0 5.7677 0.7227 0.9387 H 0 0 0 0 0 0 5.2211 0.0180 -1.9691 H 0 0 0 0 0 0 7.5707 0.6311 -2.3251 H 0 0 0 0 0 0 7.7884 0.9708 -0.6268 H 0 0 0 0 0 0 8.7044 -1.2599 -1.1510 H 0 0 0 0 0 0 7.1902 -1.7654 -1.8556 H 0 0 0 0 0 0 7.6844 -1.0569 1.0773 H 0 0 0 0 0 0 7.3753 -2.6547 0.4516 H 0 0 0 0 0 0 5.3685 -1.6316 1.5268 H 0 0 0 0 0 0 0.4544 -0.8652 -1.3991 H 0 0 0 0 0 0 0.6239 0.6642 -2.2460 H 0 0 0 0 0 0 -8.6946 0.3377 -1.4681 H 0 0 0 0 0 0 -1.6028 0.2662 -1.6570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 28 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 11 51 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 53 1 0 0 0 14 15 2 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 55 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 21 59 1 0 0 0 22 23 1 0 0 0 22 60 1 0 0 0 22 61 1 0 0 0 23 24 1 0 0 0 23 62 1 0 0 0 23 63 1 0 0 0 24 25 1 0 0 0 24 64 1 0 0 0 27 29 1 0 0 0 27 65 1 0 0 0 27 66 1 0 0 0 28 67 1 0 0 0 29 68 1 0 0 0 M CHG 1 28 1 M END > fgfr1_clustered_3D_MM.sdf > ZINC02006382 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 10_S_29_9_11_49 > 12_S_18_13_11_52 > 13_S_12_27_14_53 > 20_S_26_19_21_57 > 24_S_25_19_23_64 > 42.2691 > 5.91137e-05 > 1 $$$$ ZINC03815521 3D Structure written by MMmdl. 68 70 0 0 1 0 999 V2000 -8.6744 1.8556 1.2832 C 0 0 0 0 0 0 -8.5216 0.3472 1.0101 C 0 0 0 0 0 0 -9.1484 0.3106 -1.4200 C 0 0 0 0 0 0 -10.4484 -0.4925 -1.2450 C 0 0 0 0 0 0 -6.7686 0.5161 -0.7843 C 0 0 0 0 0 0 -5.6219 -0.0378 0.0822 C 0 0 0 0 0 0 -4.2351 0.3293 -0.4656 C 0 0 0 0 0 0 -3.2325 -0.3135 0.3683 N 0 0 1 0 0 0 -1.8852 -0.2047 -0.1538 C 0 0 2 0 0 0 -1.0021 -1.1954 0.6374 C 0 0 0 0 0 0 0.4837 -1.0145 0.2647 C 0 0 1 0 0 0 0.8434 0.4489 0.5272 C 0 0 1 0 0 0 2.3150 0.6386 0.2655 C 0 0 0 0 0 0 3.2266 -0.3524 0.3962 C 0 0 0 0 0 0 2.7999 -1.6801 0.8770 C 0 0 0 0 0 0 3.6107 -2.5388 1.2260 O 0 0 0 0 0 0 1.4562 -1.9178 0.9157 N 0 0 0 0 0 0 0.9304 -3.1844 1.4478 C 0 0 0 0 0 0 4.7296 -0.1554 0.1272 C 0 0 0 0 0 0 5.2382 1.3103 0.1846 C 0 0 2 0 0 0 6.7558 1.3886 -0.0543 C 0 0 0 0 0 0 7.1490 0.7393 -1.3889 C 0 0 0 0 0 0 6.6620 -0.7171 -1.4561 C 0 0 0 0 0 0 5.1488 -0.8379 -1.1992 C 0 0 2 0 0 0 4.2457 -0.1406 -2.5770 Cl 0 0 0 0 0 0 4.8882 2.0368 1.7781 Cl 0 0 0 0 0 0 -0.0558 1.3629 -0.3188 C 0 0 0 0 0 0 -8.1147 0.0073 -0.3881 N 0 3 0 0 0 0 -1.4536 1.1682 0.0665 N 0 0 1 0 0 0 -9.4356 2.3184 0.6550 H 0 0 0 0 0 0 -7.7404 2.4009 1.1465 H 0 0 0 0 0 0 -8.9816 2.0200 2.3173 H 0 0 0 0 0 0 -7.8035 -0.0728 1.7146 H 0 0 0 0 0 0 -9.4567 -0.1562 1.2558 H 0 0 0 0 0 0 -9.3651 1.3796 -1.4466 H 0 0 0 0 0 0 -8.7487 0.0656 -2.4058 H 0 0 0 0 0 0 -11.0097 -0.1932 -0.3595 H 0 0 0 0 0 0 -11.1104 -0.3299 -2.0974 H 0 0 0 0 0 0 -10.2618 -1.5657 -1.1863 H 0 0 0 0 0 0 -6.5741 0.2179 -1.8162 H 0 0 0 0 0 0 -6.7537 1.6071 -0.7825 H 0 0 0 0 0 0 -5.6977 0.3388 1.1030 H 0 0 0 0 0 0 -5.6992 -1.1253 0.1406 H 0 0 0 0 0 0 -4.1294 -0.0214 -1.4940 H 0 0 0 0 0 0 -4.0913 1.4112 -0.4685 H 0 0 0 0 0 0 -3.2128 0.0518 1.3134 H 0 0 0 0 0 0 -1.8555 -0.4525 -1.2177 H 0 0 0 0 0 0 -1.1293 -1.0479 1.7114 H 0 0 0 0 0 0 -1.3347 -2.2100 0.4159 H 0 0 0 0 0 0 0.5779 -1.2067 -0.8061 H 0 0 0 0 0 0 0.6883 0.6894 1.5813 H 0 0 0 0 0 0 2.6090 1.6286 -0.0448 H 0 0 0 0 0 0 0.4374 -3.7516 0.6583 H 0 0 0 0 0 0 1.6930 -3.8372 1.8752 H 0 0 0 0 0 0 0.2116 -2.9977 2.2452 H 0 0 0 0 0 0 5.2581 -0.6701 0.9321 H 0 0 0 0 0 0 4.7399 1.9228 -0.5673 H 0 0 0 0 0 0 7.0811 2.4296 -0.0402 H 0 0 0 0 0 0 7.2830 0.8925 0.7621 H 0 0 0 0 0 0 6.7283 1.3117 -2.2167 H 0 0 0 0 0 0 8.2320 0.7739 -1.5135 H 0 0 0 0 0 0 6.9131 -1.1522 -2.4243 H 0 0 0 0 0 0 7.1982 -1.3074 -0.7113 H 0 0 0 0 0 0 4.8902 -1.8980 -1.1687 H 0 0 0 0 0 0 0.0765 1.1624 -1.3837 H 0 0 0 0 0 0 0.2125 2.4077 -0.1539 H 0 0 0 0 0 0 -8.0224 -1.0005 -0.4013 H 0 0 0 0 0 0 -2.0025 1.8011 -0.4969 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 28 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 18 55 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 21 59 1 0 0 0 22 23 1 0 0 0 22 60 1 0 0 0 22 61 1 0 0 0 23 24 1 0 0 0 23 62 1 0 0 0 23 63 1 0 0 0 24 25 1 0 0 0 24 64 1 0 0 0 27 29 1 0 0 0 27 65 1 0 0 0 27 66 1 0 0 0 28 67 1 0 0 0 29 68 1 0 0 0 M CHG 1 28 1 M END > fgfr1_clustered_3D_MM.sdf > ZINC03815521 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 9_S_29_8_10_47 > 11_S_17_12_10_50 > 12_S_11_27_13_51 > 20_S_26_19_21_57 > 24_S_25_19_23_64 > 55.7639 > 9.03827e-05 > 1 $$$$ ZINC03815479 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -8.6741 0.7800 0.1480 C 0 0 0 0 0 0 -7.3579 1.5470 0.2005 C 0 0 0 0 0 0 -7.3933 2.7712 0.2958 O 0 0 0 0 0 0 -6.2463 0.7902 0.1314 N 0 0 0 0 0 0 -4.8792 1.1728 0.1598 C 0 0 0 0 0 0 -3.9550 0.1225 0.0301 C 0 0 0 0 0 0 -2.5799 0.3820 0.0475 C 0 0 0 0 0 0 -2.1629 1.7087 0.1967 C 0 0 0 0 0 0 -0.7896 1.9958 0.2181 C 0 0 0 0 0 0 0.1371 0.9410 0.0926 C 0 0 0 0 0 0 -0.3672 -0.3799 -0.0581 C 0 0 0 0 0 0 -1.6969 -0.6229 -0.0804 N 0 0 0 0 0 0 0.6241 -1.3900 -0.2105 N 0 0 0 0 0 0 0.5080 -2.7268 -0.2534 C 0 0 0 0 0 0 -0.5412 -3.3566 -0.1604 O 0 0 0 0 0 0 1.7073 -3.3209 -0.4029 N 0 0 0 0 0 0 2.0145 -4.7549 -0.4826 C 0 0 0 0 0 0 1.3269 -5.3969 -1.7051 C 0 0 0 0 0 0 3.5393 -4.8799 -0.6513 C 0 0 0 0 0 0 1.5995 -5.4783 0.8150 C 0 0 0 0 0 0 1.5796 1.2520 0.1199 C 0 0 0 0 0 0 2.4010 0.7929 1.1709 C 0 0 0 0 0 0 3.7801 1.0732 1.2008 C 0 0 0 0 0 0 4.3478 1.8417 0.1546 C 0 0 0 0 0 0 3.5399 2.3222 -0.9057 C 0 0 0 0 0 0 2.1649 2.0194 -0.9075 C 0 0 0 0 0 0 4.0074 3.0749 -1.9611 O 0 0 0 0 0 0 5.3809 3.4357 -1.9779 C 0 0 0 0 0 0 4.4901 0.5621 2.2653 O 0 0 0 0 0 0 5.8691 0.8841 2.3740 C 0 0 0 0 0 0 -3.1370 2.7065 0.3217 C 0 0 0 0 0 0 -4.4510 2.4408 0.3035 N 0 0 0 0 0 0 -8.7445 0.0798 0.9802 H 0 0 0 0 0 0 -9.5165 1.4695 0.2141 H 0 0 0 0 0 0 -8.7609 0.2292 -0.7885 H 0 0 0 0 0 0 -6.4115 -0.1967 0.0474 H 0 0 0 0 0 0 -4.2536 -0.9065 -0.0858 H 0 0 0 0 0 0 -0.4439 3.0127 0.3352 H 0 0 0 0 0 0 1.5555 -1.0190 -0.2679 H 0 0 0 0 0 0 2.5101 -2.7194 -0.4690 H 0 0 0 0 0 0 1.5876 -4.8822 -2.6303 H 0 0 0 0 0 0 1.6162 -6.4422 -1.8183 H 0 0 0 0 0 0 0.2398 -5.3782 -1.6159 H 0 0 0 0 0 0 4.0753 -4.4414 0.1916 H 0 0 0 0 0 0 3.8441 -5.9254 -0.7176 H 0 0 0 0 0 0 3.8862 -4.3857 -1.5599 H 0 0 0 0 0 0 0.5186 -5.4618 0.9614 H 0 0 0 0 0 0 1.8994 -6.5266 0.7969 H 0 0 0 0 0 0 2.0553 -5.0218 1.6941 H 0 0 0 0 0 0 1.9696 0.2155 1.9770 H 0 0 0 0 0 0 5.4021 2.0623 0.1651 H 0 0 0 0 0 0 1.5531 2.3830 -1.7212 H 0 0 0 0 0 0 6.0236 2.5560 -2.0303 H 0 0 0 0 0 0 5.5820 4.0427 -2.8607 H 0 0 0 0 0 0 5.6485 4.0292 -1.1026 H 0 0 0 0 0 0 6.0235 1.9620 2.4412 H 0 0 0 0 0 0 6.2719 0.4372 3.2829 H 0 0 0 0 0 0 6.4386 0.4879 1.5323 H 0 0 0 0 0 0 -2.8625 3.7445 0.4398 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 32 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 2 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 M END > fgfr1_clustered_3D_MM.sdf > ZINC03815479 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -87.4327 > 0.000115907 > 1 $$$$ fmcs-1.0/sample_files/fxa_clustered_3D_MM_7.sdf000755 000770 000024 00000420032 11754344114 021667 0ustar00dalkestaff000000 000000 ZINC04631143 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -5.7638 0.4697 0.1472 C 0 0 0 0 0 0 -4.9032 1.2199 0.9713 C 0 0 0 0 0 0 -3.8869 2.0073 0.3962 C 0 0 0 0 0 0 -3.7249 2.0466 -1.0059 C 0 0 0 0 0 0 -4.5911 1.2944 -1.8276 C 0 0 0 0 0 0 -5.6075 0.5072 -1.2517 C 0 0 0 0 0 0 -2.6286 2.9047 -1.6239 C 0 0 0 0 0 0 -1.2740 2.6304 -1.1461 N 0 0 0 0 0 0 -0.7283 1.4326 -0.9103 C 0 0 0 0 0 0 -1.2369 0.3655 -1.2451 O 0 0 0 0 0 0 0.5568 1.4743 -0.1821 C 0 0 0 0 0 0 1.6334 2.2955 -0.4011 C 0 0 0 0 0 0 2.6454 1.9187 0.5336 C 0 0 0 0 0 0 3.9599 2.3656 0.8019 C 0 0 0 0 0 0 4.7346 1.7795 1.8230 C 0 0 0 0 0 0 4.2080 0.7314 2.6003 C 0 0 0 0 0 0 2.9037 0.2663 2.3518 C 0 0 0 0 0 0 2.1333 0.8532 1.3287 C 0 0 0 0 0 0 0.8450 0.5954 0.8754 N 0 0 0 0 0 0 -0.0331 -0.4128 1.4701 C 0 0 0 0 0 0 0.4143 -1.8270 1.1271 C 0 0 0 0 0 0 0.6962 -2.7517 2.1537 C 0 0 0 0 0 0 1.1101 -4.0591 1.8369 C 0 0 0 0 0 0 1.2467 -4.4499 0.4901 C 0 0 0 0 0 0 0.9665 -3.5318 -0.5505 C 0 0 0 0 0 0 0.5463 -2.2252 -0.2194 C 0 0 0 0 0 0 1.1189 -3.9245 -1.9838 C 0 3 0 0 0 0 2.2238 -4.6899 -2.2723 N 0 0 0 0 0 0 0.2657 -3.5168 -2.8498 N 0 0 0 0 0 0 -6.5461 -0.1317 0.5876 H 0 0 0 0 0 0 -5.0266 1.1943 2.0445 H 0 0 0 0 0 0 -3.2328 2.5829 1.0346 H 0 0 0 0 0 0 -4.4794 1.3135 -2.9019 H 0 0 0 0 0 0 -6.2696 -0.0671 -1.8837 H 0 0 0 0 0 0 -2.8632 3.9517 -1.4291 H 0 0 0 0 0 0 -2.6376 2.7846 -2.7082 H 0 0 0 0 0 0 -0.7407 3.4230 -0.8255 H 0 0 0 0 0 0 1.7214 3.0707 -1.1477 H 0 0 0 0 0 0 4.3750 3.1748 0.2191 H 0 0 0 0 0 0 5.7354 2.1422 2.0168 H 0 0 0 0 0 0 4.8037 0.2914 3.3888 H 0 0 0 0 0 0 2.4967 -0.5342 2.9494 H 0 0 0 0 0 0 -0.0213 -0.2698 2.5517 H 0 0 0 0 0 0 -1.0708 -0.2677 1.1719 H 0 0 0 0 0 0 0.5916 -2.4634 3.1912 H 0 0 0 0 0 0 1.3155 -4.7616 2.6338 H 0 0 0 0 0 0 1.5497 -5.4643 0.2728 H 0 0 0 0 0 0 0.3269 -1.5180 -1.0067 H 0 0 0 0 0 0 2.9102 -4.8959 -1.5616 H 0 0 0 0 0 0 2.5048 -4.9962 -3.1889 H 0 0 0 0 0 0 0.4701 -3.8246 -3.7854 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 M CHG 1 27 1 M END > fxa_clustered_3D_MM.sdf > ZINC04631143 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -23.2622 > 9.19564e-05 > 1 $$$$ ZINC04631140 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 7.3847 -0.1264 -1.1564 C 0 0 0 0 0 0 7.2809 -0.6500 0.1466 C 0 0 0 0 0 0 6.0404 -1.1173 0.6226 C 0 0 0 0 0 0 4.8977 -1.0611 -0.2031 C 0 0 0 0 0 0 5.0065 -0.5375 -1.5099 C 0 0 0 0 0 0 6.2477 -0.0712 -1.9851 C 0 0 0 0 0 0 3.5589 -1.5553 0.3099 C 0 0 0 0 0 0 2.5491 -0.5140 0.2205 N 0 0 0 0 0 0 1.2392 -0.7168 0.3669 C 0 0 0 0 0 0 0.7612 -1.8228 0.6044 O 0 0 0 0 0 0 0.4055 0.5048 0.2625 C 0 0 0 0 0 0 0.6026 1.5988 -0.5433 C 0 0 0 0 0 0 -0.4849 2.4963 -0.3106 C 0 0 0 0 0 0 -1.3352 1.9088 0.6707 C 0 0 0 0 0 0 -0.7800 0.6761 0.9983 N 0 0 0 0 0 0 -1.3640 -0.2484 1.9702 C 0 0 0 0 0 0 -2.2589 -1.2958 1.3154 C 0 0 0 0 0 0 -2.1239 -2.6520 1.6758 C 0 0 0 0 0 0 -2.9339 -3.6339 1.0765 C 0 0 0 0 0 0 -3.8829 -3.2671 0.1029 C 0 0 0 0 0 0 -4.0289 -1.9104 -0.2737 C 0 0 0 0 0 0 -3.2227 -0.9310 0.3498 C 0 0 0 0 0 0 -5.0105 -1.5104 -1.3266 C 0 3 0 0 0 0 -5.1009 -2.3556 -2.4069 N 0 0 0 0 0 0 -2.5015 2.5631 1.1175 C 0 0 0 0 0 0 -2.8451 3.8185 0.5832 C 0 0 0 0 0 0 -2.0255 4.4085 -0.3962 C 0 0 0 0 0 0 -0.8579 3.7575 -0.8353 C 0 0 0 0 0 0 -0.0844 4.3591 -1.7848 O 0 0 0 0 0 0 -5.6669 -0.4163 -1.1936 N 0 0 0 0 0 0 8.3380 0.2295 -1.5209 H 0 0 0 0 0 0 8.1552 -0.6942 0.7807 H 0 0 0 0 0 0 5.9746 -1.5168 1.6247 H 0 0 0 0 0 0 4.1410 -0.4992 -2.1553 H 0 0 0 0 0 0 6.3314 0.3256 -2.9869 H 0 0 0 0 0 0 3.6433 -1.8878 1.3459 H 0 0 0 0 0 0 3.2586 -2.4245 -0.2786 H 0 0 0 0 0 0 2.8738 0.4284 0.0730 H 0 0 0 0 0 0 1.4146 1.7557 -1.2368 H 0 0 0 0 0 0 -1.9499 0.3141 2.6973 H 0 0 0 0 0 0 -0.5665 -0.7202 2.5458 H 0 0 0 0 0 0 -1.3837 -2.9468 2.4080 H 0 0 0 0 0 0 -2.8168 -4.6698 1.3661 H 0 0 0 0 0 0 -4.4981 -4.0394 -0.3365 H 0 0 0 0 0 0 -3.3350 0.1073 0.0711 H 0 0 0 0 0 0 -4.4853 -3.1511 -2.4943 H 0 0 0 0 0 0 -5.6699 -2.2104 -3.2246 H 0 0 0 0 0 0 -3.1310 2.1168 1.8724 H 0 0 0 0 0 0 -3.7315 4.3358 0.9242 H 0 0 0 0 0 0 -2.2851 5.3751 -0.8070 H 0 0 0 0 0 0 0.7475 3.9347 -1.9266 H 0 0 0 0 0 0 -6.2857 -0.2315 -1.9660 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 28 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 30 2 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M CHG 1 23 1 M END > fxa_clustered_3D_MM.sdf > ZINC04631140 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -17.8197 > 0.000116169 > 1 $$$$ ZINC04631205 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 7.3101 -1.0730 -0.4459 C 0 0 0 0 0 0 7.3049 0.2564 -0.8990 C 0 0 0 0 0 0 6.0858 0.9525 -0.9356 C 0 0 0 0 0 0 4.9131 0.4036 -0.5572 N 0 0 0 0 0 0 4.9221 -0.8785 -0.1185 C 0 0 0 0 0 0 6.0930 -1.6525 -0.0480 C 0 0 0 0 0 0 3.5856 -1.4653 0.3061 C 0 0 0 0 0 0 2.5347 -0.4726 0.1978 N 0 0 0 0 0 0 1.2418 -0.6755 0.4269 C 0 0 0 0 0 0 0.8006 -1.7637 0.7872 O 0 0 0 0 0 0 0.3848 0.5229 0.2508 C 0 0 0 0 0 0 0.5715 1.5728 -0.6140 C 0 0 0 0 0 0 -0.5267 2.4687 -0.4358 C 0 0 0 0 0 0 -1.3759 1.9253 0.5712 C 0 0 0 0 0 0 -0.8096 0.7174 0.9670 N 0 0 0 0 0 0 -1.3941 -0.1628 1.9785 C 0 0 0 0 0 0 -2.2693 -1.2497 1.3628 C 0 0 0 0 0 0 -2.1040 -2.5914 1.7625 C 0 0 0 0 0 0 -2.8959 -3.6073 1.1966 C 0 0 0 0 0 0 -3.8566 -3.2896 0.2171 C 0 0 0 0 0 0 -4.0331 -1.9480 -0.1983 C 0 0 0 0 0 0 -3.2451 -0.9341 0.3921 C 0 0 0 0 0 0 -5.0267 -1.5988 -1.2579 C 0 3 0 0 0 0 -5.1004 -2.4742 -2.3150 N 0 0 0 0 0 0 -2.5520 2.5900 0.9758 C 0 0 0 0 0 0 -2.9058 3.8110 0.3727 C 0 0 0 0 0 0 -2.0869 4.3565 -0.6328 C 0 0 0 0 0 0 -0.9098 3.6956 -1.0296 C 0 0 0 0 0 0 -0.1355 4.2527 -2.0052 O 0 0 0 0 0 0 -5.7084 -0.5172 -1.1513 N 0 0 0 0 0 0 8.2306 -1.6372 -0.4036 H 0 0 0 0 0 0 8.2199 0.7376 -1.2123 H 0 0 0 0 0 0 6.0493 1.9759 -1.2787 H 0 0 0 0 0 0 6.0655 -2.6727 0.3072 H 0 0 0 0 0 0 3.6545 -1.8179 1.3362 H 0 0 0 0 0 0 3.3525 -2.3254 -0.3232 H 0 0 0 0 0 0 2.8774 0.4368 -0.0862 H 0 0 0 0 0 0 1.3886 1.7022 -1.3077 H 0 0 0 0 0 0 -1.9960 0.4290 2.6683 H 0 0 0 0 0 0 -0.5997 -0.5947 2.5885 H 0 0 0 0 0 0 -1.3538 -2.8481 2.4990 H 0 0 0 0 0 0 -2.7556 -4.6314 1.5161 H 0 0 0 0 0 0 -4.4573 -4.0871 -0.1966 H 0 0 0 0 0 0 -3.3802 0.0929 0.0833 H 0 0 0 0 0 0 -4.4653 -3.2560 -2.3843 H 0 0 0 0 0 0 -5.6720 -2.3616 -3.1361 H 0 0 0 0 0 0 -3.1805 2.1787 1.7509 H 0 0 0 0 0 0 -3.7994 4.3364 0.6810 H 0 0 0 0 0 0 -2.3537 5.2968 -1.0964 H 0 0 0 0 0 0 0.7018 3.8282 -2.1139 H 0 0 0 0 0 0 -6.3332 -0.3671 -1.9263 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 28 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 30 2 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M CHG 1 23 1 M END > fxa_clustered_3D_MM.sdf > ZINC04631205 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -72.895 > 0.000114983 > 1 $$$$ ZINC04631098 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -4.5841 -1.5806 0.6321 C 0 0 0 0 0 0 -3.8260 -0.6373 -0.0867 C 0 0 0 0 0 0 -2.6816 -1.0426 -0.8053 C 0 0 0 0 0 0 -2.3197 -2.4045 -0.8174 C 0 0 0 0 0 0 -3.0457 -3.3520 -0.0651 C 0 0 0 0 0 0 -4.1912 -2.9335 0.6530 C 0 0 0 0 0 0 -2.5759 -4.7667 -0.0095 C 0 3 0 0 0 0 -2.6137 -5.3519 1.2334 N 0 0 0 0 0 0 -1.8193 -0.0259 -1.5416 C 0 0 0 0 0 0 -1.2719 0.9802 -0.6346 N 0 0 0 0 0 0 -1.8542 2.2278 -0.4221 C 0 0 0 0 0 0 -3.0144 2.8316 -0.9495 C 0 0 0 0 0 0 -3.3730 4.1297 -0.5410 C 0 0 0 0 0 0 -2.5745 4.8188 0.3910 C 0 0 0 0 0 0 -1.4141 4.2144 0.9144 C 0 0 0 0 0 0 -1.0313 2.9112 0.5172 C 0 0 0 0 0 0 0.0584 2.0544 0.8522 C 0 0 0 0 0 0 -0.0970 0.8947 0.1356 C 0 0 0 0 0 0 0.7858 -0.2968 0.1470 C 0 0 0 0 0 0 0.3726 -1.4443 -0.0215 O 0 0 0 0 0 0 2.0803 -0.0181 0.3124 N 0 0 0 0 0 0 3.1507 -1.0044 0.3155 C 0 0 0 0 0 0 4.5311 -0.3353 0.4580 C 0 0 0 0 0 0 4.8274 0.6576 -0.6892 C 0 0 0 0 0 0 6.2164 1.3004 -0.5407 C 0 0 0 0 0 0 7.3183 0.2346 -0.4471 C 0 0 0 0 0 0 7.0353 -0.7515 0.6957 C 0 0 0 0 0 0 5.6476 -1.3954 0.5434 C 0 0 0 0 0 0 -0.6396 4.8875 1.8157 O 0 0 0 0 0 0 -2.1486 -5.3353 -1.0774 N 0 0 0 0 0 0 -5.4597 -1.2558 1.1785 H 0 0 0 0 0 0 -4.1212 0.4027 -0.0716 H 0 0 0 0 0 0 -1.4393 -2.7133 -1.3658 H 0 0 0 0 0 0 -4.7832 -3.6389 1.2188 H 0 0 0 0 0 0 -2.8506 -4.8050 2.0484 H 0 0 0 0 0 0 -2.2604 -6.2652 1.4654 H 0 0 0 0 0 0 -1.0024 -0.5118 -2.0762 H 0 0 0 0 0 0 -2.4195 0.4642 -2.3083 H 0 0 0 0 0 0 -3.6307 2.3114 -1.6664 H 0 0 0 0 0 0 -4.2598 4.6011 -0.9425 H 0 0 0 0 0 0 -2.8638 5.8154 0.6937 H 0 0 0 0 0 0 0.8443 2.3058 1.5486 H 0 0 0 0 0 0 2.3299 0.9536 0.4181 H 0 0 0 0 0 0 2.9844 -1.7017 1.1385 H 0 0 0 0 0 0 3.1075 -1.5878 -0.6064 H 0 0 0 0 0 0 4.5378 0.2227 1.3964 H 0 0 0 0 0 0 4.7691 0.1404 -1.6481 H 0 0 0 0 0 0 4.0767 1.4474 -0.7229 H 0 0 0 0 0 0 6.2380 1.9278 0.3516 H 0 0 0 0 0 0 6.4127 1.9626 -1.3851 H 0 0 0 0 0 0 8.2871 0.7127 -0.2956 H 0 0 0 0 0 0 7.3878 -0.3066 -1.3918 H 0 0 0 0 0 0 7.0971 -0.2309 1.6525 H 0 0 0 0 0 0 7.8049 -1.5243 0.7172 H 0 0 0 0 0 0 5.4661 -2.0641 1.3858 H 0 0 0 0 0 0 5.6359 -2.0190 -0.3518 H 0 0 0 0 0 0 -0.9443 5.7607 2.0099 H 0 0 0 0 0 0 -1.8437 -6.2818 -0.9224 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 30 2 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 M CHG 1 7 1 M END > fxa_clustered_3D_MM.sdf > ZINC04631098 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -11.6292 > 6.0333e-05 > 1 $$$$ ZINC03831899 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 8.1507 0.1619 0.6872 C 0 0 0 0 0 0 5.9119 -0.7943 1.0653 C 0 0 0 0 0 0 4.6473 -1.2892 0.3795 C 0 0 0 0 0 0 4.3494 -1.0097 -0.9041 C 0 0 0 0 0 0 5.3147 -0.2467 -1.6775 C 0 0 0 0 0 0 6.5608 -0.0052 -1.2268 C 0 0 0 0 0 0 3.0639 -1.5184 -1.5411 C 0 0 0 0 0 0 2.0034 -0.5180 -1.4811 N 0 0 0 0 0 0 1.2980 -0.2048 -0.3874 C 0 0 0 0 0 0 1.4934 -0.7675 0.6869 O 0 0 0 0 0 0 0.2758 0.8576 -0.5835 C 0 0 0 0 0 0 0.2226 1.7841 -1.5968 C 0 0 0 0 0 0 -0.8990 2.6287 -1.3462 C 0 0 0 0 0 0 -1.4678 3.7368 -2.0152 C 0 0 0 0 0 0 -2.6015 4.3954 -1.5001 C 0 0 0 0 0 0 -3.1875 3.9612 -0.2977 C 0 0 0 0 0 0 -2.6443 2.8573 0.3845 C 0 0 0 0 0 0 -1.5136 2.1944 -0.1380 C 0 0 0 0 0 0 -0.7927 1.0891 0.3067 N 0 0 0 0 0 0 -1.1583 0.3309 1.5031 C 0 0 0 0 0 0 -2.0608 -0.8457 1.1561 C 0 0 0 0 0 0 -1.5430 -2.1558 1.1210 C 0 0 0 0 0 0 -2.3835 -3.2428 0.8158 C 0 0 0 0 0 0 -3.7490 -3.0269 0.5424 C 0 0 0 0 0 0 -4.2851 -1.7166 0.5691 C 0 0 0 0 0 0 -3.4289 -0.6339 0.8794 C 0 0 0 0 0 0 -5.7356 -1.4710 0.2832 C 0 3 0 0 0 0 -6.2963 -2.2515 -0.6998 N 0 0 0 0 0 0 7.0116 -0.5681 0.0839 N 0 3 1 0 0 0 -6.3503 -0.5432 0.9212 N 0 0 0 0 0 0 8.4931 -0.3302 1.5991 H 0 0 0 0 0 0 8.9963 0.2018 -0.0015 H 0 0 0 0 0 0 7.8722 1.1868 0.9392 H 0 0 0 0 0 0 5.6684 0.1274 1.5972 H 0 0 0 0 0 0 6.2302 -1.5261 1.8095 H 0 0 0 0 0 0 3.9397 -1.8349 0.9915 H 0 0 0 0 0 0 5.0130 0.1667 -2.6313 H 0 0 0 0 0 0 7.2999 0.5693 -1.7706 H 0 0 0 0 0 0 2.7360 -2.4400 -1.0546 H 0 0 0 0 0 0 3.2499 -1.7733 -2.5853 H 0 0 0 0 0 0 1.7509 -0.0354 -2.3300 H 0 0 0 0 0 0 0.8982 1.8880 -2.4319 H 0 0 0 0 0 0 -1.0213 4.0934 -2.9321 H 0 0 0 0 0 0 -3.0136 5.2494 -2.0221 H 0 0 0 0 0 0 -4.0449 4.4857 0.1034 H 0 0 0 0 0 0 -3.0882 2.5481 1.3173 H 0 0 0 0 0 0 -1.6854 0.9887 2.1944 H 0 0 0 0 0 0 -0.2779 0.0158 2.0588 H 0 0 0 0 0 0 -0.4980 -2.3324 1.3391 H 0 0 0 0 0 0 -1.9764 -4.2452 0.8046 H 0 0 0 0 0 0 -4.3756 -3.8829 0.3348 H 0 0 0 0 0 0 -3.8270 0.3706 0.9111 H 0 0 0 0 0 0 -5.7457 -2.9138 -1.2256 H 0 0 0 0 0 0 -7.2477 -2.1932 -1.0264 H 0 0 0 0 0 0 7.3679 -1.4945 -0.1129 H 0 0 0 0 0 0 -7.3146 -0.4466 0.6454 H 0 0 0 0 0 0 1 29 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 29 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 30 2 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 M CHG 2 27 1 29 1 M END > fxa_clustered_3D_MM.sdf > ZINC03831899 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 29_S_6_2_1_55 > 37.9833 > 9.48788e-05 > 1 $$$$ ZINC03815848 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 3.8363 -0.9248 -3.2700 C 0 0 0 0 0 0 3.2201 -1.0626 -1.8709 C 0 0 1 0 0 0 4.2667 -0.8326 -0.7843 C 0 0 0 0 0 0 4.7027 -1.8504 -0.0167 C 0 0 0 0 0 0 5.7071 -1.6679 1.1122 C 0 0 0 0 0 0 5.8608 0.6923 0.2861 C 0 0 0 0 0 0 4.7932 0.4967 -0.5108 C 0 0 0 0 0 0 7.3831 -0.1399 2.0769 C 0 0 0 0 0 0 2.0981 -0.1394 -1.7342 N 0 0 0 0 0 0 1.1294 -0.2281 -0.8134 C 0 0 0 0 0 0 1.1475 -1.0906 0.0611 O 0 0 0 0 0 0 0.0851 0.8278 -0.9097 C 0 0 0 0 0 0 -0.1518 1.6722 -1.9679 C 0 0 0 0 0 0 -1.2216 2.5378 -1.5944 C 0 0 0 0 0 0 -1.8978 3.6025 -2.2332 C 0 0 0 0 0 0 -2.9354 4.3001 -1.5842 C 0 0 0 0 0 0 -3.3164 3.9480 -0.2771 C 0 0 0 0 0 0 -2.6657 2.8859 0.3768 C 0 0 0 0 0 0 -1.6325 2.1836 -0.2786 C 0 0 0 0 0 0 -0.8506 1.0983 0.1097 N 0 0 0 0 0 0 -1.0265 0.4045 1.3859 C 0 0 0 0 0 0 -1.9899 -0.7719 1.2595 C 0 0 0 0 0 0 -1.5325 -2.0906 1.4567 C 0 0 0 0 0 0 -2.4221 -3.1764 1.3537 C 0 0 0 0 0 0 -3.7798 -2.9526 1.0515 C 0 0 0 0 0 0 -4.2577 -1.6358 0.8481 C 0 0 0 0 0 0 -3.3531 -0.5540 0.9601 C 0 0 0 0 0 0 -5.6978 -1.3814 0.5231 C 0 3 0 0 0 0 -6.2936 -2.2904 -0.3186 N 0 0 0 0 0 0 6.5751 -0.4776 0.8823 N 0 3 1 0 0 0 -6.2717 -0.3377 0.9994 N 0 0 0 0 0 0 3.0994 -1.1303 -4.0480 H 0 0 0 0 0 0 4.2339 0.0755 -3.4461 H 0 0 0 0 0 0 4.6537 -1.6335 -3.4101 H 0 0 0 0 0 0 2.8278 -2.0788 -1.7794 H 0 0 0 0 0 0 4.2970 -2.8446 -0.1517 H 0 0 0 0 0 0 5.1516 -1.5693 2.0469 H 0 0 0 0 0 0 6.3271 -2.5623 1.1931 H 0 0 0 0 0 0 6.2722 1.6658 0.5202 H 0 0 0 0 0 0 4.2946 1.3570 -0.9377 H 0 0 0 0 0 0 7.9450 -1.0070 2.4282 H 0 0 0 0 0 0 8.1034 0.6476 1.8494 H 0 0 0 0 0 0 6.7497 0.2080 2.8950 H 0 0 0 0 0 0 2.0009 0.5992 -2.4135 H 0 0 0 0 0 0 0.3677 1.7083 -2.9134 H 0 0 0 0 0 0 -1.6084 3.8954 -3.2321 H 0 0 0 0 0 0 -3.4312 5.1207 -2.0869 H 0 0 0 0 0 0 -4.1011 4.5008 0.2226 H 0 0 0 0 0 0 -2.9557 2.6340 1.3849 H 0 0 0 0 0 0 -1.4244 1.1047 2.1206 H 0 0 0 0 0 0 -0.0641 0.0992 1.7939 H 0 0 0 0 0 0 -0.4925 -2.2754 1.6900 H 0 0 0 0 0 0 -2.0569 -4.1820 1.5150 H 0 0 0 0 0 0 -4.4446 -3.8033 0.9983 H 0 0 0 0 0 0 -3.7122 0.4544 0.8142 H 0 0 0 0 0 0 -5.7701 -3.0496 -0.7285 H 0 0 0 0 0 0 -7.2423 -2.2478 -0.6551 H 0 0 0 0 0 0 7.2456 -0.7836 0.1888 H 0 0 0 0 0 0 -7.2323 -0.2487 0.7090 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 35 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 30 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 30 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 31 2 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 M CHG 2 28 1 30 1 M END > fxa_clustered_3D_MM.sdf > ZINC03815848 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_9_3_1_35 > 30_S_6_5_8_58 > 37.0769 > 0.000161213 > 1 $$$$ ZINC03815850 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 8.1861 2.0484 -0.1900 C 0 0 0 0 0 0 6.7818 0.6044 1.2309 C 0 0 0 0 0 0 5.4955 -0.2113 1.2824 C 0 0 0 0 0 0 4.5169 -0.1014 0.3627 C 0 0 0 0 0 0 4.7218 0.8247 -0.7405 C 0 0 0 0 0 0 5.9204 1.3851 -0.9929 C 0 0 0 0 0 0 3.2381 -0.9194 0.4668 C 0 0 0 0 0 0 2.0642 -0.0577 0.4656 N 0 0 0 0 0 0 0.8064 -0.4734 0.2818 C 0 0 0 0 0 0 0.5199 -1.6507 0.0720 O 0 0 0 0 0 0 -0.1922 0.6219 0.2811 C 0 0 0 0 0 0 -0.1690 1.7765 1.0233 C 0 0 0 0 0 0 -1.3168 2.5406 0.6532 C 0 0 0 0 0 0 -1.8319 3.7985 1.0426 C 0 0 0 0 0 0 -3.0100 4.3113 0.4696 C 0 0 0 0 0 0 -3.7005 3.5748 -0.5089 C 0 0 0 0 0 0 -3.2146 2.3161 -0.9112 C 0 0 0 0 0 0 -2.0378 1.8018 -0.3289 C 0 0 0 0 0 0 -1.3496 0.6059 -0.5174 N 0 0 0 0 0 0 -1.7882 -0.4449 -1.4349 C 0 0 0 0 0 0 -2.6712 -1.4826 -0.7490 C 0 0 0 0 0 0 -3.9004 -1.1076 -0.1662 C 0 0 0 0 0 0 -4.7259 -2.0705 0.4414 C 0 0 0 0 0 0 -4.3282 -3.4203 0.4746 C 0 0 0 0 0 0 -3.0952 -3.8154 -0.0981 C 0 0 0 0 0 0 -2.2780 -2.8377 -0.7137 C 0 0 0 0 0 0 -2.6614 -5.2467 -0.0575 C 0 3 0 0 0 0 -2.9701 -5.9336 1.0930 N 0 0 0 0 0 0 -3.4751 5.5185 0.8597 F 0 0 0 0 0 0 7.1109 1.0293 -0.1606 N 0 3 1 0 0 0 -2.0108 -5.7371 -1.0488 N 0 0 0 0 0 0 9.0623 1.7108 0.3663 H 0 0 0 0 0 0 8.5054 2.2483 -1.2143 H 0 0 0 0 0 0 7.8492 2.9899 0.2476 H 0 0 0 0 0 0 6.6588 1.4719 1.8823 H 0 0 0 0 0 0 7.6041 0.0103 1.6334 H 0 0 0 0 0 0 5.3714 -0.8666 2.1351 H 0 0 0 0 0 0 3.8807 1.0876 -1.3699 H 0 0 0 0 0 0 6.1040 2.0812 -1.8016 H 0 0 0 0 0 0 3.2328 -1.5272 1.3738 H 0 0 0 0 0 0 3.1920 -1.6115 -0.3770 H 0 0 0 0 0 0 2.1834 0.9311 0.6222 H 0 0 0 0 0 0 0.5705 2.0754 1.7506 H 0 0 0 0 0 0 -1.3211 4.3879 1.7883 H 0 0 0 0 0 0 -4.6019 3.9840 -0.9442 H 0 0 0 0 0 0 -3.7523 1.7609 -1.6639 H 0 0 0 0 0 0 -0.9233 -0.9097 -1.9082 H 0 0 0 0 0 0 -2.3508 0.0077 -2.2522 H 0 0 0 0 0 0 -4.2270 -0.0780 -0.1840 H 0 0 0 0 0 0 -5.6701 -1.7669 0.8747 H 0 0 0 0 0 0 -4.9924 -4.1412 0.9300 H 0 0 0 0 0 0 -1.3358 -3.1263 -1.1607 H 0 0 0 0 0 0 -3.4226 -5.4749 1.8701 H 0 0 0 0 0 0 -2.7558 -6.8991 1.2827 H 0 0 0 0 0 0 7.5201 0.2077 -0.5874 H 0 0 0 0 0 0 -1.7597 -6.7027 -0.9129 H 0 0 0 0 0 0 1 30 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 30 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 31 2 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 M CHG 2 27 1 30 1 M END > fxa_clustered_3D_MM.sdf > ZINC03815850 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 30_S_6_2_1_55 > 37.6609 > 5.46861e-05 > 1 $$$$ ZINC04631069 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 8.2223 -0.4875 0.8409 C 0 0 0 0 0 0 6.9777 -0.4973 -0.0230 C 0 0 0 0 0 0 7.0388 -0.0387 -1.3546 C 0 0 0 0 0 0 5.8830 -0.0478 -2.1582 C 0 0 0 0 0 0 4.6623 -0.5118 -1.6318 C 0 0 0 0 0 0 4.5933 -0.9682 -0.2981 C 0 0 0 0 0 0 5.7542 -0.9604 0.5033 C 0 0 0 0 0 0 3.2756 -1.4570 0.2706 C 0 0 0 0 0 0 2.2529 -0.4298 0.1687 N 0 0 0 0 0 0 0.9480 -0.6406 0.3449 C 0 0 0 0 0 0 0.4855 -1.7429 0.6263 O 0 0 0 0 0 0 0.1002 0.5689 0.2153 C 0 0 0 0 0 0 0.2744 1.6393 -0.6267 C 0 0 0 0 0 0 -0.8194 2.5323 -0.4065 C 0 0 0 0 0 0 -1.6498 1.9669 0.6043 C 0 0 0 0 0 0 -1.0766 0.7510 0.9624 N 0 0 0 0 0 0 -1.6370 -0.1486 1.9710 C 0 0 0 0 0 0 -2.5273 -1.2270 1.3619 C 0 0 0 0 0 0 -2.3769 -2.5679 1.7703 C 0 0 0 0 0 0 -3.1817 -3.5784 1.2131 C 0 0 0 0 0 0 -4.1409 -3.2560 0.2337 C 0 0 0 0 0 0 -4.3023 -1.9154 -0.1908 C 0 0 0 0 0 0 -3.5014 -0.9064 0.3909 C 0 0 0 0 0 0 -5.2945 -1.5631 -1.2508 C 0 3 0 0 0 0 -5.3830 -2.4473 -2.2995 N 0 0 0 0 0 0 -2.8172 2.6223 1.0465 C 0 0 0 0 0 0 -3.1817 3.8567 0.4783 C 0 0 0 0 0 0 -2.3818 4.4247 -0.5300 C 0 0 0 0 0 0 -1.2132 3.7726 -0.9648 C 0 0 0 0 0 0 -0.4591 4.3524 -1.9431 O 0 0 0 0 0 0 -5.9613 -0.4715 -1.1526 N 0 0 0 0 0 0 9.1192 -0.6160 0.2341 H 0 0 0 0 0 0 8.3028 0.4593 1.3753 H 0 0 0 0 0 0 8.1959 -1.2948 1.5734 H 0 0 0 0 0 0 7.9724 0.3188 -1.7656 H 0 0 0 0 0 0 5.9367 0.2989 -3.1802 H 0 0 0 0 0 0 3.7818 -0.5224 -2.2577 H 0 0 0 0 0 0 5.7098 -1.3079 1.5258 H 0 0 0 0 0 0 3.3919 -1.7482 1.3159 H 0 0 0 0 0 0 2.9697 -2.3515 -0.2756 H 0 0 0 0 0 0 2.5655 0.5102 -0.0160 H 0 0 0 0 0 0 1.0749 1.7828 -1.3362 H 0 0 0 0 0 0 -2.2202 0.4300 2.6874 H 0 0 0 0 0 0 -0.8264 -0.5924 2.5505 H 0 0 0 0 0 0 -1.6286 -2.8290 2.5071 H 0 0 0 0 0 0 -3.0527 -4.6019 1.5392 H 0 0 0 0 0 0 -4.7516 -4.0495 -0.1731 H 0 0 0 0 0 0 -3.6255 0.1200 0.0756 H 0 0 0 0 0 0 -4.7594 -3.2390 -2.3626 H 0 0 0 0 0 0 -5.9580 -2.3370 -3.1184 H 0 0 0 0 0 0 -3.4317 2.1929 1.8233 H 0 0 0 0 0 0 -4.0693 4.3749 0.8151 H 0 0 0 0 0 0 -2.6575 5.3751 -0.9670 H 0 0 0 0 0 0 0.3758 3.9330 -2.0823 H 0 0 0 0 0 0 -6.5867 -0.3207 -1.9271 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 29 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 31 2 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M CHG 1 24 1 M END > fxa_clustered_3D_MM.sdf > ZINC04631069 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -20.0551 > 8.95046e-05 > 1 $$$$ ZINC04631077 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.3450 -5.9645 0.9745 C 0 0 0 0 0 0 -2.2145 -4.7961 0.5531 C 0 0 0 0 0 0 -3.6171 -4.8901 0.6699 C 0 0 0 0 0 0 -4.4380 -3.8172 0.2794 C 0 0 0 0 0 0 -3.8577 -2.6422 -0.2305 C 0 0 0 0 0 0 -2.4559 -2.5462 -0.3480 C 0 0 0 0 0 0 -1.6081 -3.6212 0.0435 C 0 0 0 0 0 0 -0.2583 -3.2211 -0.1916 C 0 0 0 0 0 0 -0.2859 -1.9431 -0.6964 C 0 0 0 0 0 0 -1.6280 -1.5248 -0.8068 N 0 0 0 0 0 0 -2.1384 -0.2479 -1.3058 C 0 0 0 0 0 0 -2.0280 0.8541 -0.2610 C 0 0 0 0 0 0 -2.7402 0.7650 0.9527 C 0 0 0 0 0 0 -2.6197 1.7791 1.9215 C 0 0 0 0 0 0 -1.7712 2.8802 1.6899 C 0 0 0 0 0 0 -1.0447 2.9770 0.4785 C 0 0 0 0 0 0 -1.2028 1.9716 -0.4994 C 0 0 0 0 0 0 -0.0897 4.0994 0.2362 C 0 3 0 0 0 0 0.6494 4.4897 1.3212 N 0 0 0 0 0 0 0.8741 -1.0958 -1.0895 C 0 0 0 0 0 0 0.7517 -0.0185 -1.6665 O 0 0 0 0 0 0 2.0693 -1.5949 -0.7484 N 0 0 0 0 0 0 3.3766 -0.9441 -0.8344 C 0 0 0 0 0 0 3.3939 0.5358 -0.4694 C 0 0 0 0 0 0 3.1436 0.9339 0.8603 C 0 0 0 0 0 0 3.1378 2.2995 1.2015 C 0 0 0 0 0 0 3.3738 3.2732 0.2113 C 0 0 0 0 0 0 3.6354 2.8815 -1.1156 C 0 0 0 0 0 0 3.6454 1.5145 -1.4540 C 0 0 0 0 0 0 3.3036 4.5980 0.5359 O 0 0 0 0 0 0 0.0328 4.5959 -0.9399 N 0 0 0 0 0 0 -1.9442 -6.8006 1.3363 H 0 0 0 0 0 0 -0.7502 -6.3166 0.1313 H 0 0 0 0 0 0 -0.6671 -5.6639 1.7736 H 0 0 0 0 0 0 -4.0743 -5.7907 1.0574 H 0 0 0 0 0 0 -5.5127 -3.9004 0.3688 H 0 0 0 0 0 0 -4.4975 -1.8273 -0.5299 H 0 0 0 0 0 0 0.6055 -3.8366 0.0050 H 0 0 0 0 0 0 -1.6308 0.0162 -2.2333 H 0 0 0 0 0 0 -3.1852 -0.3576 -1.5870 H 0 0 0 0 0 0 -3.3801 -0.0860 1.1452 H 0 0 0 0 0 0 -3.1774 1.7022 2.8455 H 0 0 0 0 0 0 -1.6947 3.6462 2.4487 H 0 0 0 0 0 0 -0.6575 2.0388 -1.4319 H 0 0 0 0 0 0 0.5456 3.9647 2.1738 H 0 0 0 0 0 0 1.6402 4.6915 1.1649 H 0 0 0 0 0 0 2.0447 -2.5037 -0.3149 H 0 0 0 0 0 0 4.0726 -1.4721 -0.1816 H 0 0 0 0 0 0 3.7545 -1.0746 -1.8497 H 0 0 0 0 0 0 2.9587 0.1872 1.6197 H 0 0 0 0 0 0 2.9626 2.5860 2.2284 H 0 0 0 0 0 0 3.8151 3.6143 -1.8898 H 0 0 0 0 0 0 3.8288 1.2191 -2.4778 H 0 0 0 0 0 0 4.0577 5.0681 0.1889 H 0 0 0 0 0 0 0.7221 5.3298 -0.9590 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 31 2 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M CHG 1 18 1 M END > fxa_clustered_3D_MM.sdf > ZINC04631077 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -44.4335 > 0.000116242 > 1 $$$$ ZINC04631137 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 6.4062 -0.8377 -2.1432 C 0 0 0 0 0 0 7.0681 -0.2493 -1.0493 C 0 0 0 0 0 0 6.4137 -0.1423 0.1927 C 0 0 0 0 0 0 5.0990 -0.6234 0.3468 C 0 0 0 0 0 0 4.4310 -1.2201 -0.7503 C 0 0 0 0 0 0 5.0916 -1.3204 -1.9941 C 0 0 0 0 0 0 3.0117 -1.7454 -0.6156 C 0 0 0 0 0 0 2.0404 -0.6629 -0.5965 N 0 0 0 0 0 0 0.7444 -0.8255 -0.3292 C 0 0 0 0 0 0 0.2395 -1.9256 -0.1208 O 0 0 0 0 0 0 -0.0361 0.4307 -0.2532 C 0 0 0 0 0 0 0.0671 1.5458 -1.0466 C 0 0 0 0 0 0 -0.9228 2.4744 -0.5983 C 0 0 0 0 0 0 -1.6113 1.8841 0.5014 C 0 0 0 0 0 0 -1.0607 0.6207 0.6890 N 0 0 0 0 0 0 -1.4941 -0.3151 1.7267 C 0 0 0 0 0 0 -2.5372 -1.3068 1.2226 C 0 0 0 0 0 0 -2.4021 -2.6762 1.5294 C 0 0 0 0 0 0 -3.3486 -3.6082 1.0660 C 0 0 0 0 0 0 -4.4366 -3.1779 0.2824 C 0 0 0 0 0 0 -4.5851 -1.8072 -0.0383 C 0 0 0 0 0 0 -3.6386 -0.8780 0.4497 C 0 0 0 0 0 0 -5.7172 -1.3404 -0.8939 C 0 3 0 0 0 0 -6.0327 -2.1527 -1.9569 N 0 0 0 0 0 0 -2.6500 2.5652 1.1683 C 0 0 0 0 0 0 -3.0274 3.8514 0.7408 C 0 0 0 0 0 0 -2.3691 4.4454 -0.3515 C 0 0 0 0 0 0 -1.3274 3.7671 -1.0108 C 0 0 0 0 0 0 -0.7084 4.3732 -2.0651 O 0 0 0 0 0 0 4.3232 -0.4592 1.8824 Cl 0 0 0 0 0 0 -6.2913 -0.2246 -0.6268 N 0 0 0 0 0 0 6.9095 -0.9205 -3.0966 H 0 0 0 0 0 0 8.0778 0.1198 -1.1614 H 0 0 0 0 0 0 6.9216 0.3109 1.0319 H 0 0 0 0 0 0 4.5949 -1.7712 -2.8414 H 0 0 0 0 0 0 2.9311 -2.3386 0.2976 H 0 0 0 0 0 0 2.7812 -2.4224 -1.4397 H 0 0 0 0 0 0 2.3866 0.2777 -0.7005 H 0 0 0 0 0 0 0.7514 1.6958 -1.8675 H 0 0 0 0 0 0 -1.9104 0.2431 2.5654 H 0 0 0 0 0 0 -0.6241 -0.8363 2.1288 H 0 0 0 0 0 0 -1.5587 -3.0197 2.1140 H 0 0 0 0 0 0 -3.2292 -4.6550 1.3121 H 0 0 0 0 0 0 -5.1538 -3.9127 -0.0548 H 0 0 0 0 0 0 -3.7511 0.1708 0.2137 H 0 0 0 0 0 0 -5.4768 -2.9691 -2.1664 H 0 0 0 0 0 0 -6.7286 -1.9631 -2.6592 H 0 0 0 0 0 0 -3.1541 2.1154 2.0103 H 0 0 0 0 0 0 -3.8158 4.3892 1.2497 H 0 0 0 0 0 0 -2.6548 5.4355 -0.6809 H 0 0 0 0 0 0 0.0621 3.9188 -2.3685 H 0 0 0 0 0 0 -7.0270 0.0051 -1.2745 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 28 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 31 2 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 31 52 1 0 0 0 M CHG 1 23 1 M END > fxa_clustered_3D_MM.sdf > ZINC04631137 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -14.2774 > 0.000126646 > 1 $$$$ ZINC04631128 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.1180 -3.2173 -1.5485 C 0 0 0 0 0 0 3.8037 -2.0033 -2.1913 C 0 0 0 0 0 0 3.4256 -0.8747 -1.4325 C 0 0 0 0 0 0 3.3819 -0.9697 -0.0236 C 0 0 0 0 0 0 3.6798 -2.1864 0.6172 C 0 0 0 0 0 0 4.0514 -3.3102 -0.1445 C 0 0 0 0 0 0 3.5775 -2.2987 2.3348 Cl 0 0 0 0 0 0 3.0834 0.4387 -2.1276 C 0 0 0 0 0 0 1.8562 1.1082 -1.6903 N 0 0 0 0 0 0 0.7141 0.5562 -1.2656 C 0 0 0 0 0 0 0.4556 -0.6447 -1.3336 O 0 0 0 0 0 0 -0.2327 1.5086 -0.6512 C 0 0 0 0 0 0 -0.6368 2.7335 -1.1157 C 0 0 0 0 0 0 -1.5964 3.2393 -0.1865 C 0 0 0 0 0 0 -1.7431 2.2825 0.8582 C 0 0 0 0 0 0 -0.8859 1.2294 0.5609 N 0 0 0 0 0 0 -0.7089 0.0601 1.4211 C 0 0 0 0 0 0 -1.8271 -0.9636 1.2676 C 0 0 0 0 0 0 -2.3082 -1.6514 2.4004 C 0 0 0 0 0 0 -3.3141 -2.6272 2.2659 C 0 0 0 0 0 0 -3.8358 -2.9335 0.9933 C 0 0 0 0 0 0 -3.3592 -2.2536 -0.1528 C 0 0 0 0 0 0 -2.3686 -1.2608 -0.0013 C 0 0 0 0 0 0 -3.8693 -2.5853 -1.5159 C 0 3 0 0 0 0 -4.0304 -3.9253 -1.7754 N 0 0 0 0 0 0 -2.6280 2.4996 1.9322 C 0 0 0 0 0 0 -3.3853 3.6847 1.9815 C 0 0 0 0 0 0 -3.2561 4.6437 0.9586 C 0 0 0 0 0 0 -2.3703 4.4220 -0.1153 C 0 0 0 0 0 0 -2.2490 5.3544 -1.1057 O 0 0 0 0 0 0 -4.0945 -1.6424 -2.3562 N 0 0 0 0 0 0 4.4090 -4.0790 -2.1319 H 0 0 0 0 0 0 3.8534 -1.9457 -3.2695 H 0 0 0 0 0 0 3.1031 -0.1132 0.5718 H 0 0 0 0 0 0 4.2874 -4.2411 0.3501 H 0 0 0 0 0 0 3.0054 0.2699 -3.2025 H 0 0 0 0 0 0 3.9196 1.1243 -1.9860 H 0 0 0 0 0 0 1.9100 2.1097 -1.5823 H 0 0 0 0 0 0 -0.3272 3.2370 -2.0194 H 0 0 0 0 0 0 -0.6667 0.4065 2.4548 H 0 0 0 0 0 0 0.2540 -0.4162 1.2359 H 0 0 0 0 0 0 -1.9025 -1.4369 3.3802 H 0 0 0 0 0 0 -3.6778 -3.1431 3.1447 H 0 0 0 0 0 0 -4.6099 -3.6838 0.9147 H 0 0 0 0 0 0 -2.0070 -0.7367 -0.8747 H 0 0 0 0 0 0 -3.7281 -4.6180 -1.1062 H 0 0 0 0 0 0 -4.2903 -4.3256 -2.6615 H 0 0 0 0 0 0 -2.7261 1.7638 2.7161 H 0 0 0 0 0 0 -4.0644 3.8625 2.8043 H 0 0 0 0 0 0 -3.8443 5.5491 1.0124 H 0 0 0 0 0 0 -2.7531 6.1404 -0.9597 H 0 0 0 0 0 0 -4.4200 -1.9780 -3.2472 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 29 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 31 2 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M CHG 1 24 1 M END > fxa_clustered_3D_MM.sdf > ZINC04631128 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -25.4445 > 0.000135489 > 1 $$$$ ZINC04631129 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 6.6564 -0.8313 -2.1040 C 0 0 0 0 0 0 5.3157 -1.2412 -2.2471 C 0 0 0 0 0 0 4.3987 -1.0506 -1.1910 C 0 0 0 0 0 0 4.8386 -0.4546 0.0120 C 0 0 0 0 0 0 6.1778 -0.0458 0.1541 C 0 0 0 0 0 0 7.0866 -0.2323 -0.9038 C 0 0 0 0 0 0 6.5885 0.5265 1.3090 F 0 0 0 0 0 0 2.9550 -1.4927 -1.3443 C 0 0 0 0 0 0 2.0267 -0.4630 -0.9052 N 0 0 0 0 0 0 0.7488 -0.6749 -0.5890 C 0 0 0 0 0 0 0.2150 -1.7823 -0.6488 O 0 0 0 0 0 0 0.0192 0.5260 -0.1260 C 0 0 0 0 0 0 0.0972 1.8043 -0.6169 C 0 0 0 0 0 0 -0.8302 2.5989 0.1223 C 0 0 0 0 0 0 -1.4639 1.7563 1.0790 C 0 0 0 0 0 0 -0.9249 0.4849 0.9150 N 0 0 0 0 0 0 -1.3019 -0.6604 1.7410 C 0 0 0 0 0 0 -2.6448 -1.2523 1.3313 C 0 0 0 0 0 0 -3.5856 -1.6137 2.3172 C 0 0 0 0 0 0 -4.8229 -2.1739 1.9472 C 0 0 0 0 0 0 -5.1242 -2.3864 0.5872 C 0 0 0 0 0 0 -4.1872 -2.0333 -0.4133 C 0 0 0 0 0 0 -2.9563 -1.4588 -0.0296 C 0 0 0 0 0 0 -4.4762 -2.2709 -1.8594 C 0 3 0 0 0 0 -5.0936 -3.4638 -2.1515 N 0 0 0 0 0 0 -2.4392 2.2567 1.9638 C 0 0 0 0 0 0 -2.7977 3.6165 1.9084 C 0 0 0 0 0 0 -2.1838 4.4667 0.9689 C 0 0 0 0 0 0 -1.2102 3.9615 0.0836 C 0 0 0 0 0 0 -0.6192 4.7889 -0.8280 O 0 0 0 0 0 0 -4.1174 -1.3990 -2.7293 N 0 0 0 0 0 0 7.3574 -0.9762 -2.9136 H 0 0 0 0 0 0 4.9989 -1.7007 -3.1730 H 0 0 0 0 0 0 4.1582 -0.3118 0.8385 H 0 0 0 0 0 0 8.1134 0.0831 -0.7889 H 0 0 0 0 0 0 2.8121 -2.4054 -0.7621 H 0 0 0 0 0 0 2.7413 -1.7430 -2.3846 H 0 0 0 0 0 0 2.3811 0.4773 -0.8146 H 0 0 0 0 0 0 0.7185 2.1709 -1.4206 H 0 0 0 0 0 0 -1.3473 -0.3245 2.7782 H 0 0 0 0 0 0 -0.5312 -1.4298 1.7217 H 0 0 0 0 0 0 -3.3625 -1.4619 3.3650 H 0 0 0 0 0 0 -5.5392 -2.4389 2.7137 H 0 0 0 0 0 0 -6.0853 -2.8075 0.3279 H 0 0 0 0 0 0 -2.2394 -1.1800 -0.7892 H 0 0 0 0 0 0 -5.2571 -4.1512 -1.4306 H 0 0 0 0 0 0 -5.3039 -3.8075 -3.0739 H 0 0 0 0 0 0 -2.9098 1.6045 2.6837 H 0 0 0 0 0 0 -3.5416 4.0113 2.5869 H 0 0 0 0 0 0 -2.4700 5.5088 0.9396 H 0 0 0 0 0 0 -0.8665 5.6971 -0.7434 H 0 0 0 0 0 0 -4.3459 -1.6650 -3.6725 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 29 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 31 2 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M CHG 1 24 1 M END > fxa_clustered_3D_MM.sdf > ZINC04631129 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -21.4143 > 8.28041e-05 > 1 $$$$ ZINC04631113 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.8985 -2.9379 0.5769 C 0 0 0 0 0 0 -3.4761 -1.9277 1.4634 C 0 0 0 0 0 0 -2.4422 -1.0416 1.0963 C 0 0 0 0 0 0 -1.8505 -1.1743 -0.1783 C 0 0 0 0 0 0 -2.2346 -2.2057 -1.0592 C 0 0 0 0 0 0 -3.2738 -3.0864 -0.6780 C 0 0 0 0 0 0 -1.5036 -2.3679 -2.3504 C 0 3 0 0 0 0 -1.1757 -3.6585 -2.6852 N 0 0 0 0 0 0 -1.9467 0.0024 2.0960 C 0 0 0 0 0 0 -1.5343 1.2613 1.4726 N 0 0 0 0 0 0 -2.4152 2.3158 1.2513 C 0 0 0 0 0 0 -3.7937 2.4625 1.5052 C 0 0 0 0 0 0 -4.4400 3.6677 1.1728 C 0 0 0 0 0 0 -3.7093 4.7178 0.5852 C 0 0 0 0 0 0 -2.3322 4.5656 0.3277 C 0 0 0 0 0 0 -1.6603 3.3646 0.6564 C 0 0 0 0 0 0 -0.3140 2.9151 0.5191 C 0 0 0 0 0 0 -0.2532 1.6347 1.0131 C 0 0 0 0 0 0 0.9213 0.7206 1.0234 C 0 0 0 0 0 0 0.8195 -0.4817 1.2557 O 0 0 0 0 0 0 2.0842 1.3018 0.7021 N 0 0 0 0 0 0 3.3712 0.6770 0.3824 C 0 0 0 0 0 0 3.3276 -0.7121 -0.2513 C 0 0 0 0 0 0 2.4780 -0.9821 -1.3493 C 0 0 0 0 0 0 2.4162 -2.2779 -1.8980 C 0 0 0 0 0 0 3.2308 -3.3013 -1.3794 C 0 0 0 0 0 0 4.0954 -3.0328 -0.3025 C 0 0 0 0 0 0 4.1423 -1.7442 0.2619 C 0 0 0 0 0 0 4.8738 -4.0195 0.1969 F 0 0 0 0 0 0 1.5505 -2.5474 -2.9089 F 0 0 0 0 0 0 -1.6265 5.5829 -0.2489 O 0 0 0 0 0 0 -1.1784 -1.3273 -3.0273 N 0 0 0 0 0 0 -4.6956 -3.6073 0.8724 H 0 0 0 0 0 0 -3.9449 -1.8428 2.4348 H 0 0 0 0 0 0 -1.0620 -0.5027 -0.4796 H 0 0 0 0 0 0 -3.6070 -3.8739 -1.3392 H 0 0 0 0 0 0 -1.3516 -4.4087 -2.0341 H 0 0 0 0 0 0 -0.4526 -3.8896 -3.3480 H 0 0 0 0 0 0 -2.7408 0.2200 2.8112 H 0 0 0 0 0 0 -1.1385 -0.4050 2.7022 H 0 0 0 0 0 0 -4.3591 1.6595 1.9532 H 0 0 0 0 0 0 -5.4966 3.7902 1.3684 H 0 0 0 0 0 0 -4.2213 5.6367 0.3357 H 0 0 0 0 0 0 0.4764 3.5061 0.0823 H 0 0 0 0 0 0 2.0381 2.3036 0.5948 H 0 0 0 0 0 0 3.9171 1.3402 -0.2896 H 0 0 0 0 0 0 3.9528 0.6354 1.3048 H 0 0 0 0 0 0 1.8526 -0.1985 -1.7517 H 0 0 0 0 0 0 3.1985 -4.2954 -1.7986 H 0 0 0 0 0 0 4.8029 -1.5618 1.0978 H 0 0 0 0 0 0 -2.1294 6.3727 -0.3794 H 0 0 0 0 0 0 -0.6547 -1.5605 -3.8559 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 32 2 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M CHG 1 7 1 M END > fxa_clustered_3D_MM.sdf > ZINC04631113 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -34.8601 > 0.000155158 > 1 $$$$ ZINC04631054 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.1632 -6.7622 0.8923 C 0 0 0 0 0 0 -1.5421 -5.5411 0.5164 O 0 0 0 0 0 0 -2.3476 -4.4851 0.1442 C 0 0 0 0 0 0 -3.7642 -4.5269 0.1645 C 0 0 0 0 0 0 -4.5205 -3.4074 -0.2275 C 0 0 0 0 0 0 -3.8714 -2.2322 -0.6432 C 0 0 0 0 0 0 -2.4634 -2.1839 -0.6663 C 0 0 0 0 0 0 -1.6826 -3.3065 -0.2733 C 0 0 0 0 0 0 -0.3077 -2.9506 -0.4037 C 0 0 0 0 0 0 -0.2543 -1.6524 -0.8498 C 0 0 0 0 0 0 -1.5705 -1.1746 -1.0207 N 0 0 0 0 0 0 -1.9989 0.1456 -1.4831 C 0 0 0 0 0 0 -1.9103 1.1881 -0.3769 C 0 0 0 0 0 0 -2.7008 1.0701 0.7848 C 0 0 0 0 0 0 -2.5961 2.0251 1.8137 C 0 0 0 0 0 0 -1.6852 3.0940 1.6956 C 0 0 0 0 0 0 -0.8807 3.2193 0.5374 C 0 0 0 0 0 0 -1.0239 2.2768 -0.5034 C 0 0 0 0 0 0 0.1401 4.3028 0.4169 C 0 3 0 0 0 0 0.8298 4.5935 1.5638 N 0 0 0 0 0 0 0.9613 -0.8393 -1.1300 C 0 0 0 0 0 0 0.9174 0.2742 -1.6461 O 0 0 0 0 0 0 2.1129 -1.4146 -0.7600 N 0 0 0 0 0 0 3.4506 -0.8234 -0.7340 C 0 0 0 0 0 0 3.5115 0.6320 -0.2848 C 0 0 0 0 0 0 3.2035 0.9680 1.0498 C 0 0 0 0 0 0 3.2344 2.3120 1.4670 C 0 0 0 0 0 0 3.5653 3.3266 0.5476 C 0 0 0 0 0 0 3.8858 2.9963 -0.7831 C 0 0 0 0 0 0 3.8588 1.6506 -1.1973 C 0 0 0 0 0 0 3.5296 4.6337 0.9419 O 0 0 0 0 0 0 0.3568 4.8574 -0.7190 N 0 0 0 0 0 0 -2.7858 -6.6363 1.7792 H 0 0 0 0 0 0 -2.7674 -7.1693 0.0804 H 0 0 0 0 0 0 -1.3956 -7.4981 1.1315 H 0 0 0 0 0 0 -4.2989 -5.4116 0.4772 H 0 0 0 0 0 0 -5.6009 -3.4552 -0.2101 H 0 0 0 0 0 0 -4.4621 -1.3808 -0.9436 H 0 0 0 0 0 0 0.5113 -3.6162 -0.1792 H 0 0 0 0 0 0 -1.4233 0.4337 -2.3626 H 0 0 0 0 0 0 -3.0296 0.0941 -1.8323 H 0 0 0 0 0 0 -3.3883 0.2417 0.8916 H 0 0 0 0 0 0 -3.2131 1.9268 2.6970 H 0 0 0 0 0 0 -1.6206 3.8136 2.4996 H 0 0 0 0 0 0 -0.4188 2.3673 -1.3961 H 0 0 0 0 0 0 0.6529 4.0252 2.3756 H 0 0 0 0 0 0 1.8358 4.7594 1.4774 H 0 0 0 0 0 0 2.0235 -2.3468 -0.3878 H 0 0 0 0 0 0 4.0819 -1.4189 -0.0734 H 0 0 0 0 0 0 3.8825 -0.9166 -1.7316 H 0 0 0 0 0 0 2.9452 0.1899 1.7545 H 0 0 0 0 0 0 3.0130 2.5498 2.4974 H 0 0 0 0 0 0 4.1387 3.7613 -1.5037 H 0 0 0 0 0 0 4.0872 1.4031 -2.2248 H 0 0 0 0 0 0 4.3232 5.0873 0.6688 H 0 0 0 0 0 0 1.0808 5.5545 -0.6553 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 32 2 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M CHG 1 19 1 M END > fxa_clustered_3D_MM.sdf > ZINC04631054 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -39.9879 > 0.000111141 > 1 $$$$ ZINC04631048 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 7.8810 0.9806 0.8119 C 0 0 0 0 0 0 6.5254 0.5562 0.7972 O 0 0 0 0 0 0 6.0650 -0.1075 -0.3181 C 0 0 0 0 0 0 6.8445 -0.3715 -1.4712 C 0 0 0 0 0 0 6.2854 -1.0607 -2.5647 C 0 0 0 0 0 0 4.9456 -1.4896 -2.5230 C 0 0 0 0 0 0 4.1572 -1.2276 -1.3844 C 0 0 0 0 0 0 4.7258 -0.5430 -0.2884 C 0 0 0 0 0 0 2.7108 -1.6829 -1.3351 C 0 0 0 0 0 0 1.8324 -0.6178 -0.8802 N 0 0 0 0 0 0 0.5414 -0.7741 -0.5881 C 0 0 0 0 0 0 -0.0446 -1.8516 -0.6860 O 0 0 0 0 0 0 -0.1395 0.4482 -0.1056 C 0 0 0 0 0 0 -0.0116 1.7321 -0.5735 C 0 0 0 0 0 0 -0.9212 2.5450 0.1727 C 0 0 0 0 0 0 -1.5874 1.7060 1.1125 C 0 0 0 0 0 0 -1.0872 0.4220 0.9316 N 0 0 0 0 0 0 -1.5046 -0.7225 1.7401 C 0 0 0 0 0 0 -2.8843 -1.2333 1.3449 C 0 0 0 0 0 0 -3.8408 -1.5223 2.3395 C 0 0 0 0 0 0 -5.1158 -1.9993 1.9814 C 0 0 0 0 0 0 -5.4402 -2.1996 0.6250 C 0 0 0 0 0 0 -4.4877 -1.9197 -0.3842 C 0 0 0 0 0 0 -3.2167 -1.4302 -0.0124 C 0 0 0 0 0 0 -4.8051 -2.1440 -1.8269 C 0 3 0 0 0 0 -5.5177 -3.2858 -2.1064 N 0 0 0 0 0 0 -2.5547 2.2181 1.9994 C 0 0 0 0 0 0 -2.8794 3.5866 1.9614 C 0 0 0 0 0 0 -2.2368 4.4315 1.0376 C 0 0 0 0 0 0 -1.2684 3.9178 0.1551 C 0 0 0 0 0 0 -0.6636 4.7648 -0.7278 O 0 0 0 0 0 0 -4.3828 -1.3104 -2.7059 N 0 0 0 0 0 0 8.5648 0.1357 0.7191 H 0 0 0 0 0 0 8.0827 1.6987 0.0159 H 0 0 0 0 0 0 8.0938 1.4731 1.7607 H 0 0 0 0 0 0 7.8752 -0.0584 -1.5409 H 0 0 0 0 0 0 6.8894 -1.2607 -3.4381 H 0 0 0 0 0 0 4.5309 -2.0178 -3.3698 H 0 0 0 0 0 0 4.1384 -0.3507 0.5977 H 0 0 0 0 0 0 2.6380 -2.5391 -0.6617 H 0 0 0 0 0 0 2.3850 -2.0228 -2.3196 H 0 0 0 0 0 0 2.2428 0.2942 -0.7510 H 0 0 0 0 0 0 0.6317 2.0712 -1.3710 H 0 0 0 0 0 0 -1.5122 -0.4079 2.7849 H 0 0 0 0 0 0 -0.7763 -1.5307 1.6888 H 0 0 0 0 0 0 -3.6019 -1.3763 3.3846 H 0 0 0 0 0 0 -5.8438 -2.2079 2.7543 H 0 0 0 0 0 0 -6.4305 -2.5534 0.3754 H 0 0 0 0 0 0 -2.4865 -1.2061 -0.7774 H 0 0 0 0 0 0 -5.7347 -3.9514 -1.3793 H 0 0 0 0 0 0 -5.7662 -3.6154 -3.0245 H 0 0 0 0 0 0 -3.0479 1.5684 2.7064 H 0 0 0 0 0 0 -3.6175 3.9938 2.6387 H 0 0 0 0 0 0 -2.4830 5.4843 1.0073 H 0 0 0 0 0 0 0.0347 4.3656 -1.2223 H 0 0 0 0 0 0 -4.6393 -1.5644 -3.6453 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 30 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 27 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 32 2 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M CHG 1 25 1 M END > fxa_clustered_3D_MM.sdf > ZINC04631048 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -19.8263 > 6.76335e-05 > 1 $$$$ ZINC04631169 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 4.8956 1.5784 2.3030 C 0 0 0 0 0 0 4.7331 0.2475 2.7276 C 0 0 0 0 0 0 3.5766 -0.4654 2.3621 C 0 0 0 0 0 0 2.5854 0.1594 1.5763 C 0 0 0 0 0 0 2.7294 1.5079 1.1428 C 0 0 0 0 0 0 3.9025 2.2005 1.5211 C 0 0 0 0 0 0 1.5703 1.8524 0.3855 C 0 0 0 0 0 0 0.7589 0.7448 0.3510 C 0 0 0 0 0 0 1.3738 -0.2997 1.0670 N 0 0 0 0 0 0 0.8882 -1.6648 1.2575 C 0 0 0 0 0 0 1.2180 -2.5365 0.0539 C 0 0 0 0 0 0 0.1888 -3.0103 -0.7836 C 0 0 0 0 0 0 0.4954 -3.8138 -1.8978 C 0 0 0 0 0 0 1.8343 -4.1523 -2.1791 C 0 0 0 0 0 0 2.8800 -3.6873 -1.3451 C 0 0 0 0 0 0 2.5584 -2.8754 -0.2322 C 0 0 0 0 0 0 4.3068 -4.0433 -1.6302 C 0 3 0 0 0 0 4.5283 -5.3254 -2.0739 N 0 0 0 0 0 0 -0.5786 0.6244 -0.2834 C 0 0 0 0 0 0 -1.4316 -0.1718 0.1014 O 0 0 0 0 0 0 -0.7647 1.4338 -1.3335 N 0 0 0 0 0 0 -2.0174 1.7063 -2.0368 C 0 0 0 0 0 0 -3.2426 1.8835 -1.1439 C 0 0 0 0 0 0 -4.3857 1.0788 -1.3279 C 0 0 0 0 0 0 -5.5083 1.2363 -0.4895 C 0 0 0 0 0 0 -5.5038 2.2054 0.5435 C 0 0 0 0 0 0 -4.3537 3.0101 0.7202 C 0 0 0 0 0 0 -3.2334 2.8523 -0.1190 C 0 0 0 0 0 0 -6.6907 2.3779 1.4414 C 0 3 0 0 0 0 -7.9214 2.2558 0.8408 N 0 0 0 0 0 0 5.2243 -3.1741 -1.4125 N 0 0 0 0 0 0 -6.5048 2.6673 2.6771 N 0 0 0 0 0 0 5.7817 2.1303 2.5888 H 0 0 0 0 0 0 5.4930 -0.2178 3.3413 H 0 0 0 0 0 0 3.4543 -1.4795 2.7070 H 0 0 0 0 0 0 4.0383 3.2268 1.2124 H 0 0 0 0 0 0 1.3818 2.8195 -0.0554 H 0 0 0 0 0 0 1.3568 -2.0941 2.1427 H 0 0 0 0 0 0 -0.1760 -1.6704 1.4862 H 0 0 0 0 0 0 -0.8412 -2.7498 -0.5761 H 0 0 0 0 0 0 -0.3030 -4.1646 -2.5382 H 0 0 0 0 0 0 2.0424 -4.7562 -3.0512 H 0 0 0 0 0 0 3.3470 -2.5016 0.4071 H 0 0 0 0 0 0 3.7767 -5.9957 -2.1421 H 0 0 0 0 0 0 5.4283 -5.7323 -2.2729 H 0 0 0 0 0 0 0.0333 1.9928 -1.5918 H 0 0 0 0 0 0 -1.8912 2.6100 -2.6343 H 0 0 0 0 0 0 -2.1911 0.8933 -2.7434 H 0 0 0 0 0 0 -4.3954 0.3235 -2.1024 H 0 0 0 0 0 0 -6.3582 0.5855 -0.6390 H 0 0 0 0 0 0 -4.3192 3.7507 1.5085 H 0 0 0 0 0 0 -2.3579 3.4690 0.0336 H 0 0 0 0 0 0 -8.0095 2.1155 -0.1548 H 0 0 0 0 0 0 -8.8124 2.3827 1.2936 H 0 0 0 0 0 0 6.1498 -3.5149 -1.6182 H 0 0 0 0 0 0 -7.3644 2.7799 3.1903 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 31 2 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 32 2 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M CHG 2 17 1 29 1 M END > fxa_clustered_3D_MM.sdf > ZINC04631169 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -8.79612 > 0.000125483 > 1 $$$$ ZINC04631044 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 9.0551 -0.0139 -1.3914 C 0 0 0 0 0 0 8.1255 0.4877 -0.4421 O 0 0 0 0 0 0 6.8724 -0.0814 -0.3943 C 0 0 0 0 0 0 5.9867 0.4122 0.5834 C 0 0 0 0 0 0 4.6843 -0.1076 0.7069 C 0 0 0 0 0 0 4.2462 -1.1342 -0.1556 C 0 0 0 0 0 0 5.1272 -1.6379 -1.1342 C 0 0 0 0 0 0 6.4305 -1.1164 -1.2553 C 0 0 0 0 0 0 2.8404 -1.6909 -0.0306 C 0 0 0 0 0 0 1.8494 -0.6281 -0.0542 N 0 0 0 0 0 0 0.5438 -0.8097 0.1479 C 0 0 0 0 0 0 0.0558 -1.9116 0.3837 O 0 0 0 0 0 0 -0.2685 0.4299 0.1105 C 0 0 0 0 0 0 -0.0920 1.5351 -0.6846 C 0 0 0 0 0 0 -1.1440 2.4512 -0.3740 C 0 0 0 0 0 0 -1.9508 1.8630 0.6429 C 0 0 0 0 0 0 -1.4077 0.6112 0.9139 N 0 0 0 0 0 0 -1.9585 -0.3210 1.8977 C 0 0 0 0 0 0 -2.9167 -1.3293 1.2720 C 0 0 0 0 0 0 -2.7849 -2.6996 1.5761 C 0 0 0 0 0 0 -3.6545 -3.6450 1.0023 C 0 0 0 0 0 0 -4.6612 -3.2272 0.1105 C 0 0 0 0 0 0 -4.8051 -1.8558 -0.2090 C 0 0 0 0 0 0 -3.9373 -0.9137 0.3888 C 0 0 0 0 0 0 -5.8495 -1.4010 -1.1759 C 0 3 0 0 0 0 -6.0331 -2.2059 -2.2749 N 0 0 0 0 0 0 -3.0737 2.5344 1.1688 C 0 0 0 0 0 0 -3.4172 3.8079 0.6793 C 0 0 0 0 0 0 -2.6414 4.3989 -0.3346 C 0 0 0 0 0 0 -1.5167 3.7307 -0.8526 C 0 0 0 0 0 0 -0.7850 4.3339 -1.8338 O 0 0 0 0 0 0 -6.4719 -0.3002 -0.9600 N 0 0 0 0 0 0 9.2625 -1.0720 -1.2260 H 0 0 0 0 0 0 8.6996 0.1305 -2.4124 H 0 0 0 0 0 0 9.9971 0.5254 -1.2917 H 0 0 0 0 0 0 6.3178 1.1968 1.2485 H 0 0 0 0 0 0 4.0300 0.2815 1.4736 H 0 0 0 0 0 0 4.8112 -2.4275 -1.8005 H 0 0 0 0 0 0 7.0743 -1.5280 -2.0175 H 0 0 0 0 0 0 2.7655 -2.2484 0.9051 H 0 0 0 0 0 0 2.6351 -2.3963 -0.8378 H 0 0 0 0 0 0 2.1827 0.3090 -0.2149 H 0 0 0 0 0 0 0.6835 1.6884 -1.4194 H 0 0 0 0 0 0 -2.4871 0.2389 2.6695 H 0 0 0 0 0 0 -1.1424 -0.8260 2.4161 H 0 0 0 0 0 0 -2.0019 -3.0331 2.2445 H 0 0 0 0 0 0 -3.5390 -4.6923 1.2481 H 0 0 0 0 0 0 -5.3213 -3.9724 -0.3102 H 0 0 0 0 0 0 -4.0473 0.1355 0.1537 H 0 0 0 0 0 0 -5.4423 -3.0093 -2.4325 H 0 0 0 0 0 0 -6.6547 -2.0214 -3.0450 H 0 0 0 0 0 0 -3.6692 2.0874 1.9504 H 0 0 0 0 0 0 -4.2700 4.3383 1.0808 H 0 0 0 0 0 0 -2.9010 5.3792 -0.7114 H 0 0 0 0 0 0 0.0241 3.8906 -2.0367 H 0 0 0 0 0 0 -7.1392 -0.0769 -1.6800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 30 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 27 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 32 2 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M CHG 1 25 1 M END > fxa_clustered_3D_MM.sdf > ZINC04631044 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -17.388 > 6.08441e-05 > 1 $$$$ ZINC04631018 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -2.5677 3.6346 1.5936 C 0 0 0 0 0 0 -2.2137 2.1573 1.3391 C 0 0 0 0 0 0 -2.2636 1.7758 -0.0853 N 0 0 0 0 0 0 -3.6050 1.7820 -0.6985 C 0 0 0 0 0 0 -4.3950 0.5020 -0.4703 C 0 0 0 0 0 0 -5.2655 0.3963 0.5530 C 0 0 0 0 0 0 -6.1532 -0.8234 0.7564 C 0 0 0 0 0 0 -5.2976 -1.5386 -1.4830 C 0 0 0 0 0 0 -4.3498 -0.5835 -1.4371 C 0 0 0 0 0 0 -7.1587 -2.7731 -0.3707 C 0 0 0 0 0 0 -1.1883 1.3550 -0.8050 C 0 0 0 0 0 0 -1.3269 0.6858 -1.8300 O 0 0 0 0 0 0 0.1852 1.7491 -0.3735 C 0 0 0 0 0 0 0.6174 2.9774 0.0612 C 0 0 0 0 0 0 2.0322 2.9104 0.2074 C 0 0 0 0 0 0 3.0250 3.8370 0.6000 C 0 0 0 0 0 0 4.3885 3.4850 0.6073 C 0 0 0 0 0 0 4.7876 2.1963 0.2122 C 0 0 0 0 0 0 3.8173 1.2541 -0.1760 C 0 0 0 0 0 0 2.4496 1.6024 -0.1671 C 0 0 0 0 0 0 1.2935 0.8826 -0.4763 N 0 0 0 0 0 0 1.2852 -0.5243 -0.8949 C 0 0 0 0 0 0 2.0772 -1.4263 0.0461 C 0 0 0 0 0 0 1.7778 -1.4473 1.4237 C 0 0 0 0 0 0 2.5208 -2.2600 2.2995 C 0 0 0 0 0 0 3.5748 -3.0530 1.8045 C 0 0 0 0 0 0 3.8916 -3.0426 0.4245 C 0 0 0 0 0 0 3.1230 -2.2363 -0.4498 C 0 0 0 0 0 0 5.0277 -3.8643 -0.1048 C 0 3 0 0 0 0 6.1470 -3.9266 0.6909 N 0 0 0 0 0 0 -6.4615 -1.4785 -0.5470 N 0 3 1 0 0 0 4.9153 -4.4128 -1.2588 N 0 0 0 0 0 0 -2.3485 3.9066 2.6270 H 0 0 0 0 0 0 -2.0038 4.3121 0.9540 H 0 0 0 0 0 0 -3.6258 3.8399 1.4347 H 0 0 0 0 0 0 -2.9037 1.5247 1.8972 H 0 0 0 0 0 0 -1.2386 1.9434 1.7785 H 0 0 0 0 0 0 -4.1858 2.6301 -0.3382 H 0 0 0 0 0 0 -3.5264 1.9581 -1.7742 H 0 0 0 0 0 0 -5.3479 1.1911 1.2833 H 0 0 0 0 0 0 -5.6440 -1.5134 1.4317 H 0 0 0 0 0 0 -7.0824 -0.5165 1.2394 H 0 0 0 0 0 0 -5.2956 -2.3623 -2.1851 H 0 0 0 0 0 0 -3.5190 -0.6355 -2.1301 H 0 0 0 0 0 0 -8.0447 -2.6589 0.2560 H 0 0 0 0 0 0 -7.4863 -3.1717 -1.3323 H 0 0 0 0 0 0 -6.5052 -3.5119 0.0965 H 0 0 0 0 0 0 0.0228 3.8622 0.2219 H 0 0 0 0 0 0 2.7344 4.8377 0.8856 H 0 0 0 0 0 0 5.1313 4.2150 0.9021 H 0 0 0 0 0 0 5.8385 1.9419 0.2024 H 0 0 0 0 0 0 4.1287 0.2752 -0.4912 H 0 0 0 0 0 0 1.6752 -0.5783 -1.9123 H 0 0 0 0 0 0 0.2733 -0.9224 -0.9216 H 0 0 0 0 0 0 0.9822 -0.8268 1.8141 H 0 0 0 0 0 0 2.2821 -2.2666 3.3549 H 0 0 0 0 0 0 4.1242 -3.6730 2.4992 H 0 0 0 0 0 0 3.3495 -2.2213 -1.5081 H 0 0 0 0 0 0 6.2129 -3.3998 1.5499 H 0 0 0 0 0 0 7.0063 -4.4019 0.4647 H 0 0 0 0 0 0 -7.1422 -0.8688 -0.9824 H 0 0 0 0 0 0 5.7383 -4.9268 -1.5317 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 31 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 31 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 32 2 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 61 1 0 0 0 32 62 1 0 0 0 M CHG 2 29 1 31 1 M END > fxa_clustered_3D_MM.sdf > ZINC04631018 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 31_S_8_7_10_61 > 79.6308 > 8.216e-05 > 1 $$$$ ZINC04631175 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.2421 5.0911 0.9063 C 0 0 0 0 0 0 3.1673 4.6330 -0.0491 C 0 0 0 0 0 0 3.0484 3.3306 -0.5676 C 0 0 0 0 0 0 2.0029 2.4921 -0.1278 C 0 0 0 0 0 0 1.0528 2.9404 0.8332 C 0 0 0 0 0 0 1.1967 4.2523 1.3405 C 0 0 0 0 0 0 0.1248 1.8809 1.0607 C 0 0 0 0 0 0 0.4971 0.8311 0.2578 C 0 0 0 0 0 0 1.6582 1.1834 -0.4550 N 0 0 0 0 0 0 2.4046 0.3657 -1.4087 C 0 0 0 0 0 0 3.4375 -0.5189 -0.7190 C 0 0 0 0 0 0 4.4704 0.0503 0.0550 C 0 0 0 0 0 0 5.4031 -0.7724 0.7124 C 0 0 0 0 0 0 5.3110 -2.1733 0.5998 C 0 0 0 0 0 0 4.2865 -2.7604 -0.1817 C 0 0 0 0 0 0 3.3613 -1.9219 -0.8432 C 0 0 0 0 0 0 4.1766 -4.2460 -0.3089 C 0 3 0 0 0 0 5.3702 -4.9222 -0.4040 N 0 0 0 0 0 0 -0.1623 -0.4933 0.1349 C 0 0 0 0 0 0 0.4297 -1.5117 -0.2193 O 0 0 0 0 0 0 -1.4707 -0.4833 0.3916 N 0 0 0 0 0 0 -2.3464 -1.6396 0.3002 C 0 0 0 0 0 0 -3.7990 -1.2619 0.5296 C 0 0 0 0 0 0 -4.6211 -2.0669 1.3449 C 0 0 0 0 0 0 -5.9610 -1.7019 1.5778 C 0 0 0 0 0 0 -6.4888 -0.5347 0.9915 C 0 0 0 0 0 0 -5.6818 0.2677 0.1525 C 0 0 0 0 0 0 -4.3379 -0.1011 -0.0678 C 0 0 0 0 0 0 -6.2116 1.5279 -0.4661 C 0 0 0 0 0 0 -5.4839 2.4840 -0.7061 O 0 0 0 0 0 0 -7.4933 1.5246 -0.8073 N 0 0 0 0 0 0 3.0210 -4.7992 -0.3667 N 0 0 0 0 0 0 2.3303 6.0933 1.3041 H 0 0 0 0 0 0 3.9640 5.2837 -0.3838 H 0 0 0 0 0 0 3.7591 2.9876 -1.3025 H 0 0 0 0 0 0 0.4889 4.6191 2.0693 H 0 0 0 0 0 0 -0.7131 1.9207 1.7407 H 0 0 0 0 0 0 1.7095 -0.2229 -2.0077 H 0 0 0 0 0 0 2.9138 1.0171 -2.1190 H 0 0 0 0 0 0 4.5423 1.1234 0.1656 H 0 0 0 0 0 0 6.1788 -0.3204 1.3164 H 0 0 0 0 0 0 6.0229 -2.7819 1.1387 H 0 0 0 0 0 0 2.5620 -2.3570 -1.4290 H 0 0 0 0 0 0 6.2475 -4.4245 -0.4393 H 0 0 0 0 0 0 5.4774 -5.9147 -0.5330 H 0 0 0 0 0 0 -1.8913 0.3959 0.6509 H 0 0 0 0 0 0 -2.2552 -2.0954 -0.6874 H 0 0 0 0 0 0 -2.0302 -2.3875 1.0293 H 0 0 0 0 0 0 -4.2269 -2.9605 1.8072 H 0 0 0 0 0 0 -6.5829 -2.3128 2.2168 H 0 0 0 0 0 0 -7.5108 -0.2562 1.2034 H 0 0 0 0 0 0 -3.7239 0.5207 -0.7050 H 0 0 0 0 0 0 -8.0519 0.7022 -0.6565 H 0 0 0 0 0 0 -7.8656 2.3495 -1.2490 H 0 0 0 0 0 0 3.0645 -5.7989 -0.4694 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 32 2 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M CHG 1 17 1 M END > fxa_clustered_3D_MM.sdf > ZINC04631175 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -48.2543 > 0.00011403 > 1 $$$$ ZINC04631177 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.8146 4.9603 1.4213 C 0 0 0 0 0 0 3.7520 4.4780 0.4902 C 0 0 0 0 0 0 3.5238 3.2506 -0.1582 C 0 0 0 0 0 0 2.3573 2.5116 0.1274 C 0 0 0 0 0 0 1.3925 2.9881 1.0599 C 0 0 0 0 0 0 1.6480 4.2218 1.7016 C 0 0 0 0 0 0 0.3311 2.0363 1.1184 C 0 0 0 0 0 0 0.6389 1.0257 0.2406 C 0 0 0 0 0 0 1.8916 1.2865 -0.3433 N 0 0 0 0 0 0 2.6210 0.4616 -1.3046 C 0 0 0 0 0 0 3.5035 -0.5792 -0.6220 C 0 0 0 0 0 0 4.4745 -0.1879 0.3244 C 0 0 0 0 0 0 5.2885 -1.1483 0.9510 C 0 0 0 0 0 0 5.1472 -2.5108 0.6274 C 0 0 0 0 0 0 4.1882 -2.9220 -0.3295 C 0 0 0 0 0 0 3.3664 -1.9469 -0.9433 C 0 0 0 0 0 0 4.0506 -4.3666 -0.6932 C 0 3 0 0 0 0 5.2264 -5.0756 -0.7687 N 0 0 0 0 0 0 -0.1682 -0.1798 -0.0710 C 0 0 0 0 0 0 0.3130 -1.2293 -0.4944 O 0 0 0 0 0 0 -1.4833 -0.0078 0.0872 N 0 0 0 0 0 0 -2.4975 -1.0084 -0.1983 C 0 0 0 0 0 0 -3.8667 -0.5652 0.2958 C 0 0 0 0 0 0 -4.0417 -0.2052 1.6479 C 0 0 0 0 0 0 -5.2978 0.2275 2.1109 C 0 0 0 0 0 0 -6.3908 0.2998 1.2254 C 0 0 0 0 0 0 -6.2384 -0.0682 -0.1337 C 0 0 0 0 0 0 -4.9666 -0.4984 -0.5884 C 0 0 0 0 0 0 -7.4014 0.0054 -1.0791 C 0 3 0 0 0 0 -8.6278 -0.3327 -0.5576 N 0 0 0 0 0 0 2.8907 -4.8492 -0.9536 N 0 0 0 0 0 0 -7.1888 0.3257 -2.3028 N 0 0 0 0 0 0 2.9910 5.9038 1.9210 H 0 0 0 0 0 0 4.6442 5.0516 0.2763 H 0 0 0 0 0 0 4.2488 2.8881 -0.8700 H 0 0 0 0 0 0 0.9378 4.6087 2.4173 H 0 0 0 0 0 0 -0.5455 2.1221 1.7420 H 0 0 0 0 0 0 1.9211 -0.0005 -2.0007 H 0 0 0 0 0 0 3.2509 1.1041 -1.9202 H 0 0 0 0 0 0 4.5967 0.8533 0.5878 H 0 0 0 0 0 0 6.0180 -0.8315 1.6849 H 0 0 0 0 0 0 5.7752 -3.2283 1.1363 H 0 0 0 0 0 0 2.6150 -2.2474 -1.6618 H 0 0 0 0 0 0 6.1185 -4.6219 -0.6353 H 0 0 0 0 0 0 5.3199 -6.0431 -1.0323 H 0 0 0 0 0 0 -1.7858 0.9008 0.4013 H 0 0 0 0 0 0 -2.5168 -1.2019 -1.2723 H 0 0 0 0 0 0 -2.2334 -1.9498 0.2881 H 0 0 0 0 0 0 -3.2090 -0.2574 2.3375 H 0 0 0 0 0 0 -5.4169 0.5104 3.1491 H 0 0 0 0 0 0 -7.3375 0.6570 1.6061 H 0 0 0 0 0 0 -4.8302 -0.7697 -1.6272 H 0 0 0 0 0 0 -8.7294 -0.6504 0.3953 H 0 0 0 0 0 0 -9.4999 -0.3481 -1.0625 H 0 0 0 0 0 0 2.9211 -5.8239 -1.2033 H 0 0 0 0 0 0 -8.0291 0.3320 -2.8595 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 31 2 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 32 2 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M CHG 2 17 1 29 1 M END > fxa_clustered_3D_MM.sdf > ZINC04631177 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -3.95862 > 6.49119e-05 > 1 $$$$ ZINC03831927 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 3.5436 3.5779 0.2553 C 0 0 0 0 0 0 4.2593 2.6441 -0.5146 C 0 0 0 0 0 0 3.6403 1.4413 -0.9033 C 0 0 0 0 0 0 2.3034 1.1857 -0.5299 C 0 0 0 0 0 0 1.5537 2.1345 0.2213 C 0 0 0 0 0 0 2.2053 3.3256 0.6150 C 0 0 0 0 0 0 0.2360 1.6166 0.3897 C 0 0 0 0 0 0 0.1954 0.3885 -0.2234 C 0 0 0 0 0 0 1.4687 0.0944 -0.7594 N 0 0 0 0 0 0 1.9200 -1.1047 -1.4697 C 0 0 0 0 0 0 2.7872 -1.9878 -0.5736 C 0 0 0 0 0 0 2.1888 -2.7304 0.4631 C 0 0 0 0 0 0 2.9745 -3.5296 1.3126 C 0 0 0 0 0 0 4.3694 -3.5915 1.1375 C 0 0 0 0 0 0 4.9865 -2.8556 0.0978 C 0 0 0 0 0 0 4.1862 -2.0633 -0.7598 C 0 0 0 0 0 0 6.4926 -2.9007 -0.0877 C 0 0 0 0 0 0 -0.9850 -0.4896 -0.3186 C 0 0 0 0 0 0 -0.9508 -1.6708 -0.6589 O 0 0 0 0 0 0 -2.1248 0.1614 0.0021 O 0 0 0 0 0 0 -3.3699 -0.5185 -0.0636 C 0 0 0 0 0 0 -4.5349 0.3591 0.3870 C 0 0 0 0 0 0 -4.3848 1.1955 1.5114 C 0 0 0 0 0 0 -5.4538 1.9955 1.9530 C 0 0 0 0 0 0 -6.6888 1.9634 1.2794 C 0 0 0 0 0 0 -6.8636 1.1234 0.1535 C 0 0 0 0 0 0 -5.7791 0.3209 -0.2855 C 0 0 0 0 0 0 -8.2016 1.0857 -0.5702 C 0 0 0 0 0 0 7.1525 -2.2735 1.0914 N 0 3 0 0 0 0 6.9206 -4.2942 -0.3959 N 0 3 0 0 0 0 -9.2537 0.5582 0.3449 N 0 3 0 0 0 0 -8.4901 2.4228 -1.1629 N 0 3 0 0 0 0 4.0122 4.5088 0.5502 H 0 0 0 0 0 0 5.2725 2.8710 -0.8182 H 0 0 0 0 0 0 4.1764 0.7474 -1.5245 H 0 0 0 0 0 0 1.6633 4.0661 1.1860 H 0 0 0 0 0 0 -0.5728 2.1171 0.9012 H 0 0 0 0 0 0 1.0883 -1.6733 -1.8779 H 0 0 0 0 0 0 2.4889 -0.7862 -2.3441 H 0 0 0 0 0 0 1.1181 -2.6856 0.6136 H 0 0 0 0 0 0 2.4939 -4.0905 2.1047 H 0 0 0 0 0 0 4.9293 -4.2129 1.8227 H 0 0 0 0 0 0 4.6287 -1.4936 -1.5659 H 0 0 0 0 0 0 6.7518 -2.2913 -0.9570 H 0 0 0 0 0 0 -3.5411 -0.8587 -1.0860 H 0 0 0 0 0 0 -3.3356 -1.4054 0.5713 H 0 0 0 0 0 0 -3.4414 1.2268 2.0418 H 0 0 0 0 0 0 -5.3152 2.6337 2.8176 H 0 0 0 0 0 0 -7.4779 2.5974 1.6607 H 0 0 0 0 0 0 -5.8763 -0.3362 -1.1405 H 0 0 0 0 0 0 -8.1229 0.3811 -1.4018 H 0 0 0 0 0 0 6.9331 -2.7379 1.9636 H 0 0 0 0 0 0 8.1557 -2.1701 0.9974 H 0 0 0 0 0 0 6.7749 -1.3349 1.1836 H 0 0 0 0 0 0 6.6817 -4.9548 0.3328 H 0 0 0 0 0 0 6.4023 -4.5956 -1.2156 H 0 0 0 0 0 0 7.9019 -4.3812 -0.6315 H 0 0 0 0 0 0 -9.3732 1.1178 1.1803 H 0 0 0 0 0 0 -10.1523 0.4136 -0.1004 H 0 0 0 0 0 0 -8.9487 -0.3537 0.6712 H 0 0 0 0 0 0 -7.7118 2.6647 -1.7686 H 0 0 0 0 0 0 -9.3196 2.4453 -1.7444 H 0 0 0 0 0 0 -8.5363 3.1631 -0.4738 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 43 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 50 1 0 0 0 28 31 1 0 0 0 28 32 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 M CHG 4 29 1 30 1 31 1 32 1 M END > fxa_clustered_3D_MM.sdf > ZINC03831927 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 213.137 > 9.07519e-05 > 1 $$$$ ZINC02047781 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.9667 4.1451 -3.1594 C 0 3 0 0 0 0 2.4417 4.1373 -1.7551 C 0 0 0 0 0 0 2.7596 5.1863 -0.8582 C 0 0 0 0 0 0 2.2732 5.1662 0.4635 C 0 0 0 0 0 0 1.4803 4.0926 0.9081 C 0 0 0 0 0 0 1.1669 3.0309 0.0354 C 0 0 0 0 0 0 1.6322 3.0690 -1.2988 C 0 0 0 0 0 0 0.3525 1.8465 0.5474 C 0 0 0 0 0 0 0.9010 0.5412 0.1569 N 0 0 0 0 0 0 2.2539 0.1953 0.2109 C 0 0 0 0 0 0 3.3945 0.8889 0.6680 C 0 0 0 0 0 0 4.6680 0.3019 0.5569 C 0 0 0 0 0 0 4.7996 -0.9752 -0.0165 C 0 0 0 0 0 0 3.6599 -1.6727 -0.4621 C 0 0 0 0 0 0 2.3674 -1.1110 -0.3489 C 0 0 0 0 0 0 1.0553 -1.5687 -0.6690 C 0 0 0 0 0 0 0.1813 -0.5888 -0.2781 C 0 0 0 0 0 0 -1.2832 -0.6918 -0.3182 C 0 0 0 0 0 0 -1.8664 -1.4219 -1.1210 O 0 0 0 0 0 0 -1.9009 -0.0292 0.6767 O 0 0 0 0 0 0 -3.3120 -0.1075 0.8158 C 0 0 0 0 0 0 -3.7539 -1.3697 1.5395 C 0 0 0 0 0 0 -3.5833 -1.4780 2.9335 C 0 0 0 0 0 0 -3.9935 -2.6434 3.6077 C 0 0 0 0 0 0 -4.5704 -3.7096 2.8891 C 0 0 0 0 0 0 -4.7383 -3.6202 1.4855 C 0 0 0 0 0 0 -4.3298 -2.4387 0.8209 C 0 0 0 0 0 0 -5.3415 -4.7526 0.7113 C 0 3 0 0 0 0 -4.9992 -6.0175 1.1269 N 0 0 0 0 0 0 3.0605 5.3781 -3.7608 N 0 0 0 0 0 0 3.2472 3.0318 -3.7314 N 0 0 0 0 0 0 -6.0902 -4.4891 -0.2961 N 0 0 0 0 0 0 3.3939 6.0081 -1.1589 H 0 0 0 0 0 0 2.5210 5.9667 1.1487 H 0 0 0 0 0 0 1.1298 4.0810 1.9318 H 0 0 0 0 0 0 1.3954 2.2486 -1.9638 H 0 0 0 0 0 0 -0.6475 1.9799 0.1396 H 0 0 0 0 0 0 0.2705 1.8716 1.6352 H 0 0 0 0 0 0 3.3013 1.8646 1.1179 H 0 0 0 0 0 0 5.5447 0.8244 0.9160 H 0 0 0 0 0 0 5.7780 -1.4303 -0.0998 H 0 0 0 0 0 0 3.7747 -2.6607 -0.8836 H 0 0 0 0 0 0 0.8036 -2.5339 -1.0834 H 0 0 0 0 0 0 -3.6466 0.7560 1.3913 H 0 0 0 0 0 0 -3.8023 -0.0365 -0.1568 H 0 0 0 0 0 0 -3.1395 -0.6631 3.4902 H 0 0 0 0 0 0 -3.8682 -2.7123 4.6807 H 0 0 0 0 0 0 -4.8931 -4.5845 3.4364 H 0 0 0 0 0 0 -4.4502 -2.3486 -0.2511 H 0 0 0 0 0 0 -4.3442 -6.1680 1.8802 H 0 0 0 0 0 0 -5.3038 -6.8797 0.7036 H 0 0 0 0 0 0 2.7584 6.2189 -3.2911 H 0 0 0 0 0 0 3.3839 5.5543 -4.6985 H 0 0 0 0 0 0 3.5779 3.1456 -4.6759 H 0 0 0 0 0 0 -6.4336 -5.3159 -0.7589 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 2 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 32 2 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M CHG 2 1 1 28 1 M END > fxa_clustered_3D_MM.sdf > ZINC02047781 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 14.7614 > 6.59543e-05 > 1 $$$$ ZINC04631085 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 3.9157 3.4057 0.5814 C 0 0 0 0 0 0 3.7874 2.1568 -0.2691 C 0 0 0 0 0 0 4.8676 1.7479 -1.0786 C 0 0 0 0 0 0 4.7623 0.5973 -1.8798 C 0 0 0 0 0 0 3.5752 -0.1561 -1.8689 C 0 0 0 0 0 0 2.4928 0.2511 -1.0611 C 0 0 0 0 0 0 2.5791 1.4178 -0.2473 C 0 0 0 0 0 0 1.3376 1.5612 0.4409 C 0 0 0 0 0 0 0.5280 0.5259 0.0507 C 0 0 0 0 0 0 1.2343 -0.3075 -0.8417 N 0 0 0 0 0 0 0.8148 -1.5749 -1.4394 C 0 0 0 0 0 0 1.0299 -2.7279 -0.4692 C 0 0 0 0 0 0 -0.0690 -3.4153 0.0835 C 0 0 0 0 0 0 0.1406 -4.4846 0.9748 C 0 0 0 0 0 0 1.4508 -4.8729 1.3203 C 0 0 0 0 0 0 2.5660 -4.1913 0.7757 C 0 0 0 0 0 0 2.3407 -3.1214 -0.1216 C 0 0 0 0 0 0 3.9657 -4.5918 1.1317 C 0 3 0 0 0 0 4.1711 -4.9647 2.4388 N 0 0 0 0 0 0 -0.8508 0.3225 0.5247 C 0 0 0 0 0 0 -1.2716 0.8798 1.5403 O 0 0 0 0 0 0 -1.6260 -0.4170 -0.2830 O 0 0 0 0 0 0 -3.0010 -0.6031 0.0203 C 0 0 0 0 0 0 -3.8572 0.5662 -0.4402 C 0 0 0 0 0 0 -4.1843 0.7048 -1.8032 C 0 0 0 0 0 0 -4.9770 1.7850 -2.2340 C 0 0 0 0 0 0 -5.4404 2.7369 -1.3039 C 0 0 0 0 0 0 -5.1105 2.6177 0.0684 C 0 0 0 0 0 0 -4.3206 1.5208 0.4899 C 0 0 0 0 0 0 -5.5899 3.6308 1.0635 C 0 3 0 0 0 0 -5.6119 4.9361 0.6328 N 0 0 0 0 0 0 4.8806 -4.5284 0.2349 N 0 0 0 0 0 0 -5.9051 3.2424 2.2445 N 0 0 0 0 0 0 3.7022 3.1792 1.6263 H 0 0 0 0 0 0 4.9199 3.8276 0.5267 H 0 0 0 0 0 0 3.2114 4.1662 0.2434 H 0 0 0 0 0 0 5.7835 2.3241 -1.0986 H 0 0 0 0 0 0 5.5924 0.3019 -2.5078 H 0 0 0 0 0 0 3.5057 -1.0293 -2.4981 H 0 0 0 0 0 0 1.0870 2.3523 1.1321 H 0 0 0 0 0 0 1.4047 -1.7630 -2.3363 H 0 0 0 0 0 0 -0.2079 -1.5252 -1.8052 H 0 0 0 0 0 0 -1.0782 -3.1314 -0.1811 H 0 0 0 0 0 0 -0.7096 -5.0138 1.3848 H 0 0 0 0 0 0 1.5821 -5.7114 1.9899 H 0 0 0 0 0 0 3.1831 -2.5952 -0.5500 H 0 0 0 0 0 0 3.4312 -4.9178 3.1234 H 0 0 0 0 0 0 5.0549 -5.2321 2.8420 H 0 0 0 0 0 0 -3.3434 -1.5041 -0.4892 H 0 0 0 0 0 0 -3.1445 -0.7816 1.0875 H 0 0 0 0 0 0 -3.8297 -0.0215 -2.5228 H 0 0 0 0 0 0 -5.2322 1.8765 -3.2821 H 0 0 0 0 0 0 -6.0627 3.5457 -1.6612 H 0 0 0 0 0 0 -4.0579 1.4096 1.5343 H 0 0 0 0 0 0 -5.2807 5.1969 -0.2845 H 0 0 0 0 0 0 -5.8894 5.7337 1.1827 H 0 0 0 0 0 0 5.7885 -4.8012 0.5764 H 0 0 0 0 0 0 -6.1994 3.9987 2.8422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 32 2 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 33 2 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 M CHG 2 18 1 30 1 M END > fxa_clustered_3D_MM.sdf > ZINC04631085 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 13.4071 > 5.24232e-05 > 1 $$$$ ZINC04631073 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -1.4966 4.8878 2.1762 C 0 0 0 0 0 0 -2.2254 4.1616 1.0624 C 0 0 0 0 0 0 -3.3126 4.7862 0.4162 C 0 0 0 0 0 0 -3.9979 4.1304 -0.6219 C 0 0 0 0 0 0 -3.6028 2.8392 -1.0139 C 0 0 0 0 0 0 -2.5220 2.2096 -0.3644 C 0 0 0 0 0 0 -1.8050 2.8642 0.6784 C 0 0 0 0 0 0 -0.7607 1.9891 1.1058 C 0 0 0 0 0 0 -0.8391 0.8529 0.3395 C 0 0 0 0 0 0 -1.9385 0.9557 -0.5308 N 0 0 0 0 0 0 -2.4172 -0.0378 -1.4906 C 0 0 0 0 0 0 -3.4344 -0.9905 -0.8707 C 0 0 0 0 0 0 -4.6661 -0.5054 -0.3821 C 0 0 0 0 0 0 -5.6102 -1.3863 0.1751 C 0 0 0 0 0 0 -5.3287 -2.7631 0.2541 C 0 0 0 0 0 0 -4.0955 -3.2676 -0.2242 C 0 0 0 0 0 0 -3.1601 -2.3726 -0.7946 C 0 0 0 0 0 0 -3.7815 -4.7264 -0.1271 C 0 3 0 0 0 0 -4.2109 -5.3546 1.0181 N 0 0 0 0 0 0 0.0555 -0.3280 0.3813 C 0 0 0 0 0 0 -0.3110 -1.4690 0.1041 O 0 0 0 0 0 0 1.3244 -0.0323 0.6820 N 0 0 0 0 0 0 2.4201 -0.9921 0.7254 C 0 0 0 0 0 0 3.7855 -0.2930 0.9024 C 0 0 0 0 0 0 4.1241 0.6761 -0.2522 C 0 0 0 0 0 0 5.5135 1.3203 -0.0569 C 0 0 0 0 0 0 6.5648 0.3115 0.1078 N 0 0 0 0 0 0 6.2894 -0.6135 1.2125 C 0 0 0 0 0 0 4.9272 -1.3174 1.0496 C 0 0 0 0 0 0 7.3937 -0.0545 -0.9479 C 0 3 0 0 0 0 8.1269 0.9726 -1.4798 N 0 0 0 0 0 0 -3.1175 -5.2939 -1.0671 N 0 0 0 0 0 0 7.4636 -1.2568 -1.3802 N 0 0 0 0 0 0 -0.4706 5.1051 1.8790 H 0 0 0 0 0 0 -1.9839 5.8315 2.4242 H 0 0 0 0 0 0 -1.4740 4.2757 3.0781 H 0 0 0 0 0 0 -3.6278 5.7786 0.7110 H 0 0 0 0 0 0 -4.8271 4.6211 -1.1142 H 0 0 0 0 0 0 -4.1348 2.3455 -1.8121 H 0 0 0 0 0 0 -0.0479 2.2092 1.8855 H 0 0 0 0 0 0 -1.5737 -0.5786 -1.9193 H 0 0 0 0 0 0 -2.8839 0.4751 -2.3321 H 0 0 0 0 0 0 -4.9008 0.5481 -0.4318 H 0 0 0 0 0 0 -6.5532 -0.9978 0.5371 H 0 0 0 0 0 0 -6.0792 -3.4191 0.6721 H 0 0 0 0 0 0 -2.2161 -2.7458 -1.1694 H 0 0 0 0 0 0 -4.6633 -4.8373 1.7578 H 0 0 0 0 0 0 -4.0797 -6.3264 1.2466 H 0 0 0 0 0 0 1.5100 0.9365 0.8901 H 0 0 0 0 0 0 2.2392 -1.6834 1.5510 H 0 0 0 0 0 0 2.4147 -1.5905 -0.1882 H 0 0 0 0 0 0 3.7443 0.2848 1.8281 H 0 0 0 0 0 0 4.0894 0.1428 -1.2038 H 0 0 0 0 0 0 3.3719 1.4636 -0.3214 H 0 0 0 0 0 0 5.5030 1.9588 0.8283 H 0 0 0 0 0 0 5.7287 1.9787 -0.9006 H 0 0 0 0 0 0 6.3072 -0.0542 2.1493 H 0 0 0 0 0 0 7.0821 -1.3603 1.2963 H 0 0 0 0 0 0 4.7445 -1.9583 1.9142 H 0 0 0 0 0 0 4.9523 -1.9798 0.1823 H 0 0 0 0 0 0 8.1244 1.8949 -1.0705 H 0 0 0 0 0 0 8.8092 0.8858 -2.2171 H 0 0 0 0 0 0 -2.9535 -6.2721 -0.8941 H 0 0 0 0 0 0 8.1157 -1.3466 -2.1437 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 32 2 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 59 1 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 33 2 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 32 63 1 0 0 0 33 64 1 0 0 0 M CHG 2 18 1 30 1 M END > fxa_clustered_3D_MM.sdf > ZINC04631073 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 1.71268 > 8.029e-05 > 1 $$$$ ZINC04631072 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -2.0643 4.8734 1.8242 C 0 0 0 0 0 0 -2.6656 3.9958 0.7437 C 0 0 0 0 0 0 -3.7990 4.4419 0.0322 C 0 0 0 0 0 0 -4.3676 3.6437 -0.9763 C 0 0 0 0 0 0 -3.8081 2.3884 -1.2730 C 0 0 0 0 0 0 -2.6804 1.9369 -0.5581 C 0 0 0 0 0 0 -2.0808 2.7378 0.4563 C 0 0 0 0 0 0 -0.9537 2.0246 0.9657 C 0 0 0 0 0 0 -0.8692 0.8421 0.2734 C 0 0 0 0 0 0 -1.9458 0.7553 -0.6274 N 0 0 0 0 0 0 -2.2747 -0.3479 -1.5287 C 0 0 0 0 0 0 -3.1870 -1.3743 -0.8651 C 0 0 0 0 0 0 -4.4858 -1.0144 -0.4471 C 0 0 0 0 0 0 -5.3310 -1.9632 0.1555 C 0 0 0 0 0 0 -4.8819 -3.2827 0.3522 C 0 0 0 0 0 0 -3.5797 -3.6608 -0.0545 C 0 0 0 0 0 0 -2.7454 -2.7008 -0.6735 C 0 0 0 0 0 0 -3.0875 -5.0545 0.1700 C 0 3 0 0 0 0 -3.4675 -5.6375 1.3559 N 0 0 0 0 0 0 0.1610 -0.2150 0.4160 C 0 0 0 0 0 0 -0.0448 -1.4031 0.1728 O 0 0 0 0 0 0 1.3638 0.2497 0.7684 N 0 0 0 0 0 0 2.5729 -0.5508 0.9023 C 0 0 0 0 0 0 3.6816 0.2218 1.6543 C 0 0 0 0 0 0 4.0802 1.5661 0.9999 C 0 0 0 0 0 0 4.9437 1.3881 -0.2654 C 0 0 0 0 0 0 6.2107 0.5439 0.0167 C 0 0 0 0 0 0 5.7959 -0.8185 0.6285 C 0 0 0 0 0 0 4.9363 -0.6422 1.8961 C 0 0 0 0 0 0 7.1261 0.4247 -1.2149 C 0 3 0 0 0 0 7.7080 1.6148 -1.5796 N 0 0 0 0 0 0 -2.3311 -5.6071 -0.7069 N 0 0 0 0 0 0 7.2740 -0.6956 -1.8206 N 0 0 0 0 0 0 -1.0592 5.1868 1.5419 H 0 0 0 0 0 0 -2.6634 5.7692 1.9916 H 0 0 0 0 0 0 -2.0053 4.3288 2.7669 H 0 0 0 0 0 0 -4.2401 5.4049 0.2536 H 0 0 0 0 0 0 -5.2337 3.9980 -1.5193 H 0 0 0 0 0 0 -4.2515 1.7847 -2.0494 H 0 0 0 0 0 0 -0.2975 2.3785 1.7459 H 0 0 0 0 0 0 -1.3612 -0.8083 -1.9046 H 0 0 0 0 0 0 -2.7765 0.0497 -2.4112 H 0 0 0 0 0 0 -4.8479 -0.0058 -0.5855 H 0 0 0 0 0 0 -6.3268 -1.6715 0.4627 H 0 0 0 0 0 0 -5.5575 -3.9949 0.8043 H 0 0 0 0 0 0 -1.7502 -2.9786 -0.9946 H 0 0 0 0 0 0 -4.0004 -5.1227 2.0417 H 0 0 0 0 0 0 -3.2189 -6.5614 1.6695 H 0 0 0 0 0 0 1.4216 1.2423 0.9333 H 0 0 0 0 0 0 2.3340 -1.4699 1.4419 H 0 0 0 0 0 0 2.9039 -0.8524 -0.0919 H 0 0 0 0 0 0 3.2697 0.4542 2.6390 H 0 0 0 0 0 0 3.1995 2.1664 0.7690 H 0 0 0 0 0 0 4.6406 2.1537 1.7295 H 0 0 0 0 0 0 5.2107 2.3749 -0.6462 H 0 0 0 0 0 0 4.3485 0.9143 -1.0484 H 0 0 0 0 0 0 6.7888 1.0622 0.7837 H 0 0 0 0 0 0 6.6833 -1.4026 0.8803 H 0 0 0 0 0 0 5.2466 -1.4117 -0.1047 H 0 0 0 0 0 0 5.5421 -0.1779 2.6765 H 0 0 0 0 0 0 4.6501 -1.6181 2.2928 H 0 0 0 0 0 0 7.5554 2.4696 -1.0644 H 0 0 0 0 0 0 8.3416 1.7450 -2.3531 H 0 0 0 0 0 0 -2.0504 -6.5388 -0.4491 H 0 0 0 0 0 0 7.8908 -0.6357 -2.6161 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 32 2 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 30 33 2 0 0 0 31 62 1 0 0 0 31 63 1 0 0 0 32 64 1 0 0 0 33 65 1 0 0 0 M CHG 2 18 1 30 1 M END > fxa_clustered_3D_MM.sdf > ZINC04631072 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 8.19261 > 0.000108129 > 1 $$$$ ZINC04631078 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -3.2309 4.8281 -2.6714 C 0 0 0 0 0 0 -3.1624 4.3443 -1.2361 C 0 0 0 0 0 0 -4.0594 4.8625 -0.2785 C 0 0 0 0 0 0 -4.0078 4.4252 1.0572 C 0 0 0 0 0 0 -3.0561 3.4648 1.4436 C 0 0 0 0 0 0 -2.1573 2.9478 0.4894 C 0 0 0 0 0 0 -2.1941 3.3771 -0.8710 C 0 0 0 0 0 0 -1.1754 2.6709 -1.5823 C 0 0 0 0 0 0 -0.5465 1.8583 -0.6790 C 0 0 0 0 0 0 -1.1362 2.0059 0.5856 N 0 0 0 0 0 0 -0.7602 1.3129 1.8209 C 0 0 0 0 0 0 -0.9736 -0.1997 1.7995 C 0 0 0 0 0 0 -0.3348 -0.9891 2.7771 C 0 0 0 0 0 0 -0.4695 -2.3895 2.7628 C 0 0 0 0 0 0 -1.2217 -3.0158 1.7506 C 0 0 0 0 0 0 -1.8588 -2.2413 0.7536 C 0 0 0 0 0 0 -1.7685 -0.8332 0.8161 C 0 0 0 0 0 0 -2.5952 -2.8912 -0.3734 C 0 3 0 0 0 0 -2.0079 -4.0106 -0.9104 N 0 0 0 0 0 0 0.5387 0.8912 -0.9080 C 0 0 0 0 0 0 0.2819 -0.1894 -1.4397 O 0 0 0 0 0 0 1.7488 1.3006 -0.4999 N 0 0 0 0 0 0 3.0519 0.6239 -0.5224 C 0 0 0 0 0 0 3.0603 -0.8402 -0.9364 C 0 0 0 0 0 0 3.6159 -1.2298 -2.1734 C 0 0 0 0 0 0 3.5435 -2.5733 -2.5901 C 0 0 0 0 0 0 2.8949 -3.5271 -1.7815 C 0 0 0 0 0 0 2.3469 -3.1453 -0.5387 C 0 0 0 0 0 0 2.4600 -1.8093 -0.1056 C 0 0 0 0 0 0 1.5937 -4.1081 0.2683 N 0 3 0 0 0 0 1.8818 -4.2260 1.4516 O 0 0 0 0 0 0 0.6415 -4.6722 -0.2728 O 0 5 0 0 0 0 -3.6919 -2.3710 -0.7898 N 0 0 0 0 0 0 -3.4160 3.9915 -3.3455 H 0 0 0 0 0 0 -4.0287 5.5581 -2.8118 H 0 0 0 0 0 0 -2.2894 5.2981 -2.9571 H 0 0 0 0 0 0 -4.7944 5.6034 -0.5634 H 0 0 0 0 0 0 -4.6996 4.8304 1.7835 H 0 0 0 0 0 0 -3.0290 3.1384 2.4712 H 0 0 0 0 0 0 -0.9546 2.7645 -2.6353 H 0 0 0 0 0 0 -1.3194 1.7251 2.6601 H 0 0 0 0 0 0 0.2889 1.5289 2.0269 H 0 0 0 0 0 0 0.2664 -0.5221 3.5459 H 0 0 0 0 0 0 0.0249 -2.9849 3.5195 H 0 0 0 0 0 0 -1.2928 -4.0948 1.7479 H 0 0 0 0 0 0 -2.2686 -0.2420 0.0605 H 0 0 0 0 0 0 -1.0756 -4.3021 -0.6202 H 0 0 0 0 0 0 -2.3194 -4.5080 -1.7264 H 0 0 0 0 0 0 1.7575 2.2386 -0.1286 H 0 0 0 0 0 0 3.7121 1.1886 -1.1823 H 0 0 0 0 0 0 3.4913 0.6980 0.4732 H 0 0 0 0 0 0 4.0816 -0.4980 -2.8191 H 0 0 0 0 0 0 3.9652 -2.8655 -3.5419 H 0 0 0 0 0 0 2.8126 -4.5513 -2.1160 H 0 0 0 0 0 0 2.0173 -1.5151 0.8354 H 0 0 0 0 0 0 -4.0943 -2.8789 -1.5595 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 33 2 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 33 56 1 0 0 0 M CHG 3 18 1 30 1 32 -1 M END > fxa_clustered_3D_MM.sdf > ZINC04631078 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -22.4801 > 0.000115696 > 1 $$$$ ZINC04631092 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -5.6917 1.4543 0.8937 C 0 0 0 0 0 0 -4.4723 0.7596 0.7928 C 0 0 0 0 0 0 -4.3787 -0.4058 0.0018 C 0 0 0 0 0 0 -5.5276 -0.8788 -0.6704 C 0 0 0 0 0 0 -6.7640 -0.1940 -0.5688 C 0 0 0 0 0 0 -6.8320 0.9837 0.2141 C 0 0 0 0 0 0 -7.9794 -0.7077 -1.2821 C 0 3 0 0 0 0 -9.1736 -0.5730 -0.6143 N 0 0 0 0 0 0 -3.0608 -1.1626 -0.1108 C 0 0 0 0 0 0 -1.9097 -0.2754 -0.1972 N 0 0 0 0 0 0 -0.6552 -0.6309 0.0947 C 0 0 0 0 0 0 -0.3629 -1.7622 0.4710 O 0 0 0 0 0 0 0.3355 0.4685 -0.0072 C 0 0 0 0 0 0 0.3200 1.5379 -0.8675 C 0 0 0 0 0 0 1.4694 2.3328 -0.5754 C 0 0 0 0 0 0 1.9982 3.5350 -1.0971 C 0 0 0 0 0 0 3.1739 4.1029 -0.5734 C 0 0 0 0 0 0 3.8537 3.4773 0.4883 C 0 0 0 0 0 0 3.3573 2.2718 1.0170 C 0 0 0 0 0 0 2.1792 1.7049 0.4870 C 0 0 0 0 0 0 1.4875 0.5378 0.7973 N 0 0 0 0 0 0 1.9196 -0.4138 1.8208 C 0 0 0 0 0 0 2.7693 -1.5418 1.2424 C 0 0 0 0 0 0 2.4170 -2.8833 1.4945 C 0 0 0 0 0 0 3.1869 -3.9351 0.9652 C 0 0 0 0 0 0 4.3228 -3.6539 0.1817 C 0 0 0 0 0 0 4.6980 -2.3133 -0.0758 C 0 0 0 0 0 0 3.9129 -1.2651 0.4600 C 0 0 0 0 0 0 5.9054 -2.0027 -0.9046 C 0 3 0 0 0 0 6.9887 -2.8286 -0.7187 N 0 0 0 0 0 0 3.6381 5.2659 -1.1062 O 0 0 0 0 0 0 -7.8382 -1.2715 -2.4255 N 0 0 0 0 0 0 5.8850 -0.9877 -1.6886 N 0 0 0 0 0 0 -5.7471 2.3523 1.4955 H 0 0 0 0 0 0 -3.6100 1.1279 1.3329 H 0 0 0 0 0 0 -5.4578 -1.7759 -1.2719 H 0 0 0 0 0 0 -7.7501 1.5487 0.2971 H 0 0 0 0 0 0 -9.2170 -0.1930 0.3200 H 0 0 0 0 0 0 -10.0728 -0.8862 -0.9441 H 0 0 0 0 0 0 -3.0668 -1.8100 -0.9894 H 0 0 0 0 0 0 -2.9681 -1.8154 0.7601 H 0 0 0 0 0 0 -2.0627 0.6802 -0.4773 H 0 0 0 0 0 0 -0.4148 1.7587 -1.6271 H 0 0 0 0 0 0 1.4890 4.0367 -1.9066 H 0 0 0 0 0 0 4.7515 3.9151 0.9021 H 0 0 0 0 0 0 3.8766 1.8000 1.8358 H 0 0 0 0 0 0 2.5003 0.1121 2.5787 H 0 0 0 0 0 0 1.0505 -0.8048 2.3506 H 0 0 0 0 0 0 1.5370 -3.1113 2.0815 H 0 0 0 0 0 0 2.8924 -4.9588 1.1554 H 0 0 0 0 0 0 4.8830 -4.4813 -0.2303 H 0 0 0 0 0 0 4.1863 -0.2390 0.2589 H 0 0 0 0 0 0 6.9756 -3.5629 -0.0259 H 0 0 0 0 0 0 7.8843 -2.7385 -1.1708 H 0 0 0 0 0 0 4.3628 5.6627 -0.6455 H 0 0 0 0 0 0 -8.7098 -1.5966 -2.8138 H 0 0 0 0 0 0 6.7503 -0.8556 -2.1868 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 32 2 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 33 2 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 M CHG 2 7 1 29 1 M END > fxa_clustered_3D_MM.sdf > ZINC04631092 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -14.66 > 0.000105815 > 1 $$$$ ZINC04631119 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -3.8380 -3.7039 0.6605 C 0 0 0 0 0 0 -2.8972 -2.8041 1.1936 C 0 0 0 0 0 0 -3.1005 -1.4128 1.0923 C 0 0 0 0 0 0 -4.2621 -0.9313 0.4490 C 0 0 0 0 0 0 -5.2127 -1.8249 -0.0984 C 0 0 0 0 0 0 -4.9933 -3.2186 0.0179 C 0 0 0 0 0 0 -6.4315 -1.2976 -0.7885 C 0 3 0 0 0 0 -6.8379 -1.9935 -1.9023 N 0 0 0 0 0 0 -2.0817 -0.4502 1.6946 C 0 0 0 0 0 0 -1.5505 0.4903 0.7080 N 0 0 0 0 0 0 -2.0846 1.7564 0.4804 C 0 0 0 0 0 0 -3.1673 2.4449 1.0656 C 0 0 0 0 0 0 -3.4974 3.7372 0.6168 C 0 0 0 0 0 0 -2.7499 4.3346 -0.4154 C 0 0 0 0 0 0 -1.6652 3.6467 -0.9950 C 0 0 0 0 0 0 -1.3098 2.3492 -0.5563 C 0 0 0 0 0 0 -0.2876 1.4256 -0.9248 C 0 0 0 0 0 0 -0.4331 0.3163 -0.1302 C 0 0 0 0 0 0 0.4027 -0.9085 -0.1222 C 0 0 0 0 0 0 -0.0295 -2.0103 0.2028 O 0 0 0 0 0 0 1.6839 -0.7074 -0.4432 N 0 0 0 0 0 0 2.7016 -1.7481 -0.4679 C 0 0 0 0 0 0 4.1139 -1.1876 -0.3641 C 0 0 0 0 0 0 5.1413 -1.7117 -1.1755 C 0 0 0 0 0 0 6.4551 -1.2089 -1.0772 C 0 0 0 0 0 0 6.7627 -0.1756 -0.1591 C 0 0 0 0 0 0 5.7264 0.3476 0.6502 C 0 0 0 0 0 0 4.4138 -0.1565 0.5518 C 0 0 0 0 0 0 8.1586 0.3593 -0.0413 C 0 3 0 0 0 0 9.1696 -0.5662 -0.1475 N 0 0 0 0 0 0 -0.9365 4.2317 -1.9908 O 0 0 0 0 0 0 -6.9928 -0.2325 -0.3451 N 0 0 0 0 0 0 8.3297 1.6094 0.1887 N 0 0 0 0 0 0 -3.6680 -4.7685 0.7522 H 0 0 0 0 0 0 -2.0097 -3.1885 1.6793 H 0 0 0 0 0 0 -4.4267 0.1339 0.3727 H 0 0 0 0 0 0 -5.7082 -3.9325 -0.3660 H 0 0 0 0 0 0 -6.3076 -2.7785 -2.2508 H 0 0 0 0 0 0 -7.6194 -1.7593 -2.4929 H 0 0 0 0 0 0 -2.5590 0.1080 2.5004 H 0 0 0 0 0 0 -1.2620 -0.9888 2.1709 H 0 0 0 0 0 0 -3.7380 1.9992 1.8664 H 0 0 0 0 0 0 -4.3192 4.2775 1.0675 H 0 0 0 0 0 0 -3.0149 5.3294 -0.7463 H 0 0 0 0 0 0 0.4525 1.6054 -1.6898 H 0 0 0 0 0 0 1.9541 0.2320 -0.6877 H 0 0 0 0 0 0 2.5503 -2.4442 0.3601 H 0 0 0 0 0 0 2.5869 -2.3255 -1.3869 H 0 0 0 0 0 0 4.9215 -2.5017 -1.8819 H 0 0 0 0 0 0 7.2144 -1.6200 -1.7278 H 0 0 0 0 0 0 5.9325 1.1410 1.3569 H 0 0 0 0 0 0 3.6387 0.2473 1.1900 H 0 0 0 0 0 0 8.9756 -1.5524 -0.2408 H 0 0 0 0 0 0 10.1548 -0.3744 -0.0576 H 0 0 0 0 0 0 -1.2007 5.1165 -2.1954 H 0 0 0 0 0 0 -7.7933 0.0458 -0.8894 H 0 0 0 0 0 0 9.3008 1.8673 0.2675 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 32 2 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 33 2 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 M CHG 2 7 1 29 1 M END > fxa_clustered_3D_MM.sdf > ZINC04631119 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -4.96236 > 8.2518e-05 > 1 $$$$ ZINC02007314 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 5.5856 0.2955 -2.0398 C 0 0 0 0 0 0 4.3402 -0.2160 -1.6311 C 0 0 0 0 0 0 4.2107 -0.8624 -0.3838 C 0 0 0 0 0 0 5.3463 -1.0057 0.4439 C 0 0 0 0 0 0 6.6077 -0.5017 0.0407 C 0 0 0 0 0 0 6.7142 0.1574 -1.2081 C 0 0 0 0 0 0 7.8080 -0.6600 0.9262 C 0 3 0 0 0 0 9.0008 -0.9059 0.2883 N 0 0 0 0 0 0 2.8608 -1.4071 0.0617 C 0 0 0 0 0 0 1.7910 -0.4384 -0.1172 N 0 0 0 0 0 0 0.5066 -0.6792 0.1586 C 0 0 0 0 0 0 0.1212 -1.7577 0.6002 O 0 0 0 0 0 0 -0.3948 0.4793 -0.0499 C 0 0 0 0 0 0 -0.2686 1.4815 -0.9786 C 0 0 0 0 0 0 -1.3559 2.3826 -0.7814 C 0 0 0 0 0 0 -2.1494 1.8857 0.2910 C 0 0 0 0 0 0 -1.5626 0.6925 0.7063 N 0 0 0 0 0 0 -2.0960 -0.1446 1.7808 C 0 0 0 0 0 0 -3.0390 -1.2257 1.2614 C 0 0 0 0 0 0 -2.7626 -2.5836 1.5201 C 0 0 0 0 0 0 -3.6348 -3.5892 1.0647 C 0 0 0 0 0 0 -4.7941 -3.2447 0.3434 C 0 0 0 0 0 0 -5.0866 -1.8869 0.0696 C 0 0 0 0 0 0 -4.2044 -0.8856 0.5395 C 0 0 0 0 0 0 -6.3110 -1.5086 -0.7038 C 0 3 0 0 0 0 -6.6444 -2.3428 -1.7444 N 0 0 0 0 0 0 -3.2936 2.5812 0.7337 C 0 0 0 0 0 0 -3.6679 3.7826 0.1033 C 0 0 0 0 0 0 -2.9028 4.2820 -0.9674 C 0 0 0 0 0 0 -1.7566 3.5884 -1.4041 C 0 0 0 0 0 0 -1.0110 4.0793 -2.4376 O 0 0 0 0 0 0 7.6549 -0.6049 2.1985 N 0 0 0 0 0 0 -6.9431 -0.4362 -0.3934 N 0 0 0 0 0 0 5.6700 0.7983 -2.9946 H 0 0 0 0 0 0 3.4835 -0.1100 -2.2837 H 0 0 0 0 0 0 5.2465 -1.5024 1.4003 H 0 0 0 0 0 0 7.6531 0.5775 -1.5408 H 0 0 0 0 0 0 9.0513 -1.0188 -0.7136 H 0 0 0 0 0 0 9.8897 -1.0587 0.7379 H 0 0 0 0 0 0 2.8978 -1.7068 1.1109 H 0 0 0 0 0 0 2.6358 -2.3070 -0.5145 H 0 0 0 0 0 0 2.0279 0.4888 -0.4336 H 0 0 0 0 0 0 0.4999 1.6045 -1.7266 H 0 0 0 0 0 0 -2.6370 0.4840 2.4885 H 0 0 0 0 0 0 -1.2767 -0.5769 2.3558 H 0 0 0 0 0 0 -1.8719 -2.8607 2.0688 H 0 0 0 0 0 0 -3.4095 -4.6259 1.2774 H 0 0 0 0 0 0 -5.4562 -4.0363 0.0223 H 0 0 0 0 0 0 -4.4256 0.1534 0.3426 H 0 0 0 0 0 0 -6.0618 -3.1289 -1.9922 H 0 0 0 0 0 0 -7.4192 -2.2189 -2.3759 H 0 0 0 0 0 0 -3.8782 2.2128 1.5631 H 0 0 0 0 0 0 -4.5372 4.3293 0.4437 H 0 0 0 0 0 0 -3.2024 5.2080 -1.4388 H 0 0 0 0 0 0 -1.3025 4.9191 -2.7603 H 0 0 0 0 0 0 8.5160 -0.7390 2.7048 H 0 0 0 0 0 0 -7.7408 -0.2648 -0.9842 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 32 2 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 30 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 27 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 33 2 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 M CHG 2 7 1 25 1 M END > fxa_clustered_3D_MM.sdf > ZINC02007314 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -4.68772 > 5.59467e-05 > 1 $$$$ ZINC03941406 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.9941 4.2653 -2.4449 C 0 0 0 0 0 0 -1.7718 3.6590 -1.2930 C 0 0 0 0 0 0 -2.9062 4.3279 -0.7871 C 0 0 0 0 0 0 -3.6296 3.7898 0.2922 C 0 0 0 0 0 0 -3.2284 2.5688 0.8624 C 0 0 0 0 0 0 -2.1014 1.8933 0.3514 C 0 0 0 0 0 0 -1.3431 2.4326 -0.7278 C 0 0 0 0 0 0 -0.2576 1.5413 -0.9867 C 0 0 0 0 0 0 -0.3604 0.5023 -0.0961 C 0 0 0 0 0 0 -1.5065 0.6836 0.6986 N 0 0 0 0 0 0 -2.0141 -0.1988 1.7497 C 0 0 0 0 0 0 -2.9971 -1.2349 1.2122 C 0 0 0 0 0 0 -2.7179 -2.6100 1.3490 C 0 0 0 0 0 0 -3.6266 -3.5738 0.8744 C 0 0 0 0 0 0 -4.8261 -3.1700 0.2567 C 0 0 0 0 0 0 -5.1229 -1.7940 0.1075 C 0 0 0 0 0 0 -4.2030 -0.8363 0.5945 C 0 0 0 0 0 0 -6.3904 -1.3499 -0.5530 C 0 3 0 0 0 0 -6.7942 -2.0941 -1.6361 N 0 0 0 0 0 0 0.5422 -0.6649 0.0454 C 0 0 0 0 0 0 0.1537 -1.7703 0.4110 O 0 0 0 0 0 0 1.8301 -0.4060 -0.1968 N 0 0 0 0 0 0 2.8955 -1.3870 -0.0602 C 0 0 0 0 0 0 4.2610 -0.8098 -0.4060 C 0 0 0 0 0 0 4.4413 -0.0726 -1.5951 C 0 0 0 0 0 0 5.7022 0.4656 -1.9122 C 0 0 0 0 0 0 6.7954 0.2639 -1.0468 C 0 0 0 0 0 0 6.6378 -0.4860 0.1441 C 0 0 0 0 0 0 5.3613 -1.0158 0.4556 C 0 0 0 0 0 0 7.8006 -0.7129 1.0644 C 0 3 0 0 0 0 9.0187 -0.9156 0.4601 N 0 0 0 0 0 0 -6.9947 -0.3067 -0.1145 N 0 0 0 0 0 0 7.5945 -0.7504 2.3298 N 0 0 0 0 0 0 -0.8890 3.5445 -3.2561 H 0 0 0 0 0 0 -1.4924 5.1496 -2.8438 H 0 0 0 0 0 0 0.0021 4.5598 -2.1139 H 0 0 0 0 0 0 -3.2201 5.2709 -1.2154 H 0 0 0 0 0 0 -4.4859 4.3219 0.6849 H 0 0 0 0 0 0 -3.7801 2.1702 1.6996 H 0 0 0 0 0 0 0.4967 1.6812 -1.7458 H 0 0 0 0 0 0 -2.5154 0.4024 2.5085 H 0 0 0 0 0 0 -1.1833 -0.6751 2.2706 H 0 0 0 0 0 0 -1.7978 -2.9326 1.8184 H 0 0 0 0 0 0 -3.3981 -4.6248 0.9929 H 0 0 0 0 0 0 -5.5148 -3.9314 -0.0812 H 0 0 0 0 0 0 -4.4279 0.2150 0.4909 H 0 0 0 0 0 0 -6.2333 -2.8572 -1.9851 H 0 0 0 0 0 0 -7.6048 -1.9145 -2.2062 H 0 0 0 0 0 0 2.0735 0.5402 -0.4429 H 0 0 0 0 0 0 2.8943 -1.7753 0.9604 H 0 0 0 0 0 0 2.6937 -2.2347 -0.7183 H 0 0 0 0 0 0 3.6127 0.0813 -2.2737 H 0 0 0 0 0 0 5.8264 1.0371 -2.8231 H 0 0 0 0 0 0 7.7471 0.7052 -1.3080 H 0 0 0 0 0 0 5.2225 -1.5826 1.3673 H 0 0 0 0 0 0 9.1110 -0.9564 -0.5443 H 0 0 0 0 0 0 9.8878 -1.1048 0.9340 H 0 0 0 0 0 0 -7.8261 -0.0837 -0.6375 H 0 0 0 0 0 0 8.4337 -0.9242 2.8605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 32 2 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 33 2 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 M CHG 2 18 1 30 1 M END > fxa_clustered_3D_MM.sdf > ZINC03941406 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -5.7067 > 0.000100801 > 1 $$$$ ZINC04631047 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -4.0842 5.2143 1.0273 C 0 0 0 0 0 0 -2.9035 4.7947 0.3583 O 0 0 0 0 0 0 -2.3753 3.5528 0.6433 C 0 0 0 0 0 0 -3.0255 2.6275 1.4986 C 0 0 0 0 0 0 -2.4803 1.3521 1.7237 C 0 0 0 0 0 0 -1.2797 0.9890 1.0917 C 0 0 0 0 0 0 -0.5940 1.8923 0.2358 C 0 0 0 0 0 0 -1.1463 3.1792 0.0287 C 0 0 0 0 0 0 -0.4350 3.9984 -0.8222 O 0 0 0 0 0 0 -0.3009 5.3653 -0.4554 C 0 0 0 0 0 0 0.5787 1.2326 -0.2454 C 0 0 0 0 0 0 0.5888 -0.0280 0.2942 C 0 0 0 0 0 0 -0.5380 -0.1867 1.1191 N 0 0 0 0 0 0 -0.9148 -1.3556 1.9120 C 0 0 0 0 0 0 -2.0393 -2.1535 1.2630 C 0 0 0 0 0 0 -3.1121 -2.6251 2.0469 C 0 0 0 0 0 0 -4.1505 -3.3695 1.4560 C 0 0 0 0 0 0 -4.1188 -3.6560 0.0767 C 0 0 0 0 0 0 -3.0452 -3.1944 -0.7222 C 0 0 0 0 0 0 -2.0167 -2.4382 -0.1194 C 0 0 0 0 0 0 -2.9816 -3.5034 -2.1829 C 0 3 0 0 0 0 -3.3625 -4.7758 -2.5372 N 0 0 0 0 0 0 1.5678 -1.1126 0.0584 C 0 0 0 0 0 0 1.2324 -2.2939 -0.0177 O 0 0 0 0 0 0 2.8330 -0.7102 -0.0433 N 0 0 0 0 0 0 3.9658 -1.5898 -0.2715 C 0 0 0 0 0 0 5.1898 -0.8063 -0.7008 C 0 0 0 0 0 0 5.0786 0.2913 -1.5780 C 0 0 0 0 0 0 6.2476 0.9854 -1.9376 C 0 0 0 0 0 0 7.4678 0.6535 -1.4789 N 0 0 0 0 0 0 7.5727 -0.3949 -0.6417 C 0 0 0 0 0 0 6.4656 -1.1550 -0.2250 C 0 0 0 0 0 0 -2.5567 -2.6111 -3.0007 N 0 0 0 0 0 0 -4.9350 4.5823 0.7698 H 0 0 0 0 0 0 -3.9499 5.2219 2.1098 H 0 0 0 0 0 0 -4.3270 6.2315 0.7201 H 0 0 0 0 0 0 -3.9567 2.8701 1.9878 H 0 0 0 0 0 0 -2.9906 0.6558 2.3711 H 0 0 0 0 0 0 0.6394 5.7514 -0.8484 H 0 0 0 0 0 0 -1.1024 5.9659 -0.8858 H 0 0 0 0 0 0 -0.2885 5.5075 0.6266 H 0 0 0 0 0 0 1.2957 1.6675 -0.9260 H 0 0 0 0 0 0 -1.2307 -1.0054 2.8959 H 0 0 0 0 0 0 -0.0560 -1.9989 2.0990 H 0 0 0 0 0 0 -3.1448 -2.4163 3.1081 H 0 0 0 0 0 0 -4.9722 -3.7178 2.0677 H 0 0 0 0 0 0 -4.9345 -4.2181 -0.3555 H 0 0 0 0 0 0 -1.1978 -2.0763 -0.7251 H 0 0 0 0 0 0 -3.5915 -5.4627 -1.8340 H 0 0 0 0 0 0 -3.3261 -5.1644 -3.4651 H 0 0 0 0 0 0 3.0324 0.2746 0.0479 H 0 0 0 0 0 0 4.1756 -2.1477 0.6425 H 0 0 0 0 0 0 3.7307 -2.3201 -1.0480 H 0 0 0 0 0 0 4.1298 0.5984 -1.9918 H 0 0 0 0 0 0 6.2003 1.8275 -2.6122 H 0 0 0 0 0 0 8.5664 -0.6352 -0.2933 H 0 0 0 0 0 0 6.6102 -1.9862 0.4497 H 0 0 0 0 0 0 -2.5398 -2.9269 -3.9562 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 33 2 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 M CHG 1 21 1 M END > fxa_clustered_3D_MM.sdf > ZINC04631047 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -57.3547 > 8.14429e-05 > 1 $$$$ fmcs-1.0/sample_files/gpb_clustered_3D_MM_1.sdf000755 000770 000024 00000263561 11754344114 021667 0ustar00dalkestaff000000 000000 ZINC03861213 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 -2.6405 0.3202 -0.2352 C 0 0 0 0 0 0 -1.1711 0.0581 0.1309 C 0 0 2 0 0 0 -0.2336 1.2346 -0.2131 C 0 0 2 0 0 0 1.2008 0.8519 0.1435 C 0 0 1 0 0 0 1.6040 -0.4100 -0.6292 C 0 0 2 0 0 0 0.5794 -1.5384 -0.4018 C 0 0 2 0 0 0 -0.7380 -1.0898 -0.6284 O 0 0 0 0 0 0 0.6832 -2.0345 0.9189 O 0 0 0 0 0 0 2.8588 -0.8817 -0.1601 O 0 0 0 0 0 0 2.0886 1.9238 -0.1668 O 0 0 0 0 0 0 -0.5707 2.4281 0.4797 O 0 0 0 0 0 0 -3.4679 -0.8029 0.0718 O 0 0 0 0 0 0 -2.7278 0.5502 -1.2976 H 0 0 0 0 0 0 -3.0071 1.1914 0.3099 H 0 0 0 0 0 0 -1.1118 -0.1680 1.1971 H 0 0 0 0 0 0 -0.2943 1.4362 -1.2841 H 0 0 0 0 0 0 1.2582 0.6528 1.2159 H 0 0 0 0 0 0 1.6660 -0.1946 -1.6975 H 0 0 0 0 0 0 0.7327 -2.3453 -1.1323 H 0 0 0 0 0 0 0.0401 -2.7562 0.9964 H 0 0 0 0 0 0 2.6431 -1.3701 0.6555 H 0 0 0 0 0 0 2.9857 1.5665 -0.0566 H 0 0 0 0 0 0 0.2021 3.0094 0.3701 H 0 0 0 0 0 0 -4.3797 -0.5913 -0.1707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 12 1 0 0 0 1 13 1 0 0 0 1 14 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 8 20 1 0 0 0 9 21 1 0 0 0 10 22 1 0 0 0 11 23 1 0 0 0 12 24 1 0 0 0 M END > gpb_clustered_3D_MM.sdf > ZINC03861213 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_15 > 3_R_11_4_2_16 > 4_S_10_5_3_17 > 5_R_9_6_4_18 > 6_S_7_8_5_19 > 11.6902 > 0.000145078 > 1 $$$$ ZINC03815614 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 2.6336 1.0270 -0.3589 C 0 0 0 0 0 0 1.3698 0.3650 0.2137 C 0 0 2 0 0 0 1.1739 -1.0851 -0.2908 C 0 0 2 0 0 0 -0.1500 -1.6340 0.2453 C 0 0 1 0 0 0 -1.2918 -0.7145 -0.1903 C 0 0 2 0 0 0 -0.9987 0.7203 0.3049 C 0 0 1 0 0 0 0.2504 1.1364 -0.2341 O 0 0 0 0 0 0 -2.3798 1.7751 -0.2091 S 0 0 0 0 0 0 -2.4942 -1.2277 0.3571 O 0 0 0 0 0 0 -0.3792 -2.9302 -0.2713 O 0 0 0 0 0 0 2.1586 -1.9753 0.1824 O 0 0 0 0 0 0 2.9314 2.2068 0.3674 O 0 0 0 0 0 0 3.4841 0.3498 -0.2651 H 0 0 0 0 0 0 2.5125 1.2488 -1.4198 H 0 0 0 0 0 0 1.4182 0.3711 1.3047 H 0 0 0 0 0 0 1.1740 -1.1032 -1.3823 H 0 0 0 0 0 0 -0.1215 -1.6877 1.3362 H 0 0 0 0 0 0 -1.3744 -0.7094 -1.2793 H 0 0 0 0 0 0 -0.9491 0.7477 1.3951 H 0 0 0 0 0 0 -1.9631 2.8592 0.4524 H 0 0 0 0 0 0 -3.1685 -0.5801 0.1919 H 0 0 0 0 0 0 -1.3009 -3.0966 -0.1022 H 0 0 0 0 0 0 1.7707 -2.8380 0.0698 H 0 0 0 0 0 0 3.7025 2.6066 -0.0052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 12 1 0 0 0 1 13 1 0 0 0 1 14 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 8 20 1 0 0 0 9 21 1 0 0 0 10 22 1 0 0 0 11 23 1 0 0 0 12 24 1 0 0 0 M END > gpb_clustered_3D_MM.sdf > ZINC03815614 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_15 > 3_R_11_4_2_16 > 4_S_10_5_3_17 > 5_R_9_6_4_18 > 6_S_8_7_5_19 > 17.7917 > 0.000177342 > 1 $$$$ ZINC03833800 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 2.6788 -0.0443 -0.2858 C 0 0 0 0 0 0 1.2365 -0.0524 0.2428 C 0 0 2 0 0 0 0.3989 -1.2535 -0.2590 C 0 0 2 0 0 0 -1.0436 -1.1209 0.2369 C 0 0 1 0 0 0 -1.6107 0.2236 -0.2248 C 0 0 2 0 0 0 -0.6989 1.3560 0.2690 C 0 0 1 0 0 0 0.6017 1.1556 -0.2226 O 0 0 0 0 0 0 -1.1692 2.5819 -0.2416 O 0 0 0 0 0 0 -2.9123 0.4346 0.3026 O 0 0 0 0 0 0 -1.8412 -2.1905 -0.2618 O 0 0 0 0 0 0 0.9156 -2.5001 0.1829 O 0 0 0 0 0 0 3.4177 1.0612 0.2341 O 0 0 0 0 0 0 3.1823 -0.9706 -0.0045 H 0 0 0 0 0 0 2.6801 0.0010 -1.3755 H 0 0 0 0 0 0 1.2612 -0.0472 1.3343 H 0 0 0 0 0 0 0.4006 -1.2517 -1.3507 H 0 0 0 0 0 0 -1.0568 -1.1583 1.3282 H 0 0 0 0 0 0 -1.6562 0.2587 -1.3154 H 0 0 0 0 0 0 -0.6189 1.3799 1.3661 H 0 0 0 0 0 0 -0.5472 3.2632 0.0531 H 0 0 0 0 0 0 -3.1335 1.3516 0.0660 H 0 0 0 0 0 0 -2.7586 -1.9579 -0.0393 H 0 0 0 0 0 0 0.2233 -3.1515 -0.0255 H 0 0 0 0 0 0 4.3049 1.0496 -0.1506 H 0 0 0 0 0 0 1 2 1 0 0 0 1 12 1 0 0 0 1 13 1 0 0 0 1 14 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 8 20 1 0 0 0 9 21 1 0 0 0 10 22 1 0 0 0 11 23 1 0 0 0 12 24 1 0 0 0 M END > gpb_clustered_3D_MM.sdf > ZINC03833800 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_15 > 3_R_11_4_2_16 > 4_S_10_5_3_17 > 5_R_9_6_4_18 > 6_R_7_8_5_19 > 13.4262 > 0.000206022 > 1 $$$$ ZINC04134459 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 2.7742 -0.2440 -0.4154 C 0 0 0 0 0 0 1.2348 -0.2299 -0.5143 C 0 0 2 0 0 0 0.6241 1.0889 0.0110 C 0 0 2 0 0 0 -0.9016 1.1204 -0.1395 C 0 0 1 0 0 0 -1.5991 0.0573 0.7202 C 0 0 2 0 0 0 -1.2389 -1.3774 0.2867 C 0 0 2 0 0 0 0.5417 -1.6908 0.3412 S 0 0 0 0 0 0 -1.8237 -1.6287 -0.9779 O 0 0 0 0 0 0 -2.9891 0.2083 0.5084 O 0 0 0 0 0 0 -1.3864 2.3859 0.2754 O 0 0 0 0 0 0 1.0482 2.1997 -0.7515 O 0 0 0 0 0 0 3.2105 -0.2997 0.9339 O 0 0 0 0 0 0 3.1707 -1.1103 -0.9460 H 0 0 0 0 0 0 3.1958 0.6392 -0.8982 H 0 0 0 0 0 0 0.9632 -0.3262 -1.5666 H 0 0 0 0 0 0 0.9058 1.2459 1.0541 H 0 0 0 0 0 0 -1.1723 0.9793 -1.1885 H 0 0 0 0 0 0 -1.3637 0.2065 1.7759 H 0 0 0 0 0 0 -1.6936 -2.0796 0.9881 H 0 0 0 0 0 0 -1.4845 -2.4567 -1.2894 H 0 0 0 0 0 0 -3.1541 -0.3204 -0.2693 H 0 0 0 0 0 0 -2.3069 2.2326 0.4693 H 0 0 0 0 0 0 0.3988 2.8684 -0.5461 H 0 0 0 0 0 0 4.1553 -0.2662 0.9507 H 0 0 0 0 0 0 1 2 1 0 0 0 1 12 1 0 0 0 1 13 1 0 0 0 1 14 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 8 20 1 0 0 0 9 21 1 0 0 0 10 22 1 0 0 0 11 23 1 0 0 0 12 24 1 0 0 0 M END > gpb_clustered_3D_MM.sdf > ZINC04134459 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_15 > 3_S_11_2_4_16 > 4_S_10_5_3_17 > 5_R_9_6_4_18 > 6_S_7_8_5_19 > 12.4743 > 0.000157026 > 1 $$$$ ZINC04134465 3D Structure written by MMmdl. 22 22 0 0 1 0 999 V2000 2.6891 -0.2968 -0.3876 C 0 0 0 0 0 0 1.2524 -0.0324 0.0933 C 0 0 2 0 0 0 0.3104 -1.2301 -0.1785 C 0 0 2 0 0 0 -1.1313 -0.8813 0.2101 C 0 0 1 0 0 0 -1.5501 0.3848 -0.5423 C 0 0 2 0 0 0 -0.5412 1.5155 -0.2544 C 0 0 2 0 0 0 0.7572 1.0841 -0.6519 O 0 0 0 0 0 0 -0.5926 1.8608 1.0333 F 0 0 0 0 0 0 -2.7874 0.7461 -0.1937 F 0 0 0 0 0 0 -1.9564 -1.9864 -0.1340 O 0 0 0 0 0 0 0.6316 -2.3720 0.5808 O 0 0 0 0 0 0 3.5673 0.6871 0.1296 O 0 0 0 0 0 0 3.0269 -1.2702 -0.0282 H 0 0 0 0 0 0 2.7400 -0.3198 -1.4767 H 0 0 0 0 0 0 1.2631 0.1947 1.1614 H 0 0 0 0 0 0 0.3553 -1.4952 -1.2367 H 0 0 0 0 0 0 -1.1999 -0.7023 1.2856 H 0 0 0 0 0 0 -1.5744 0.1966 -1.6162 H 0 0 0 0 0 0 -0.8046 2.4081 -0.8222 H 0 0 0 0 0 0 -2.8522 -1.7461 0.0650 H 0 0 0 0 0 0 -0.1525 -2.9106 0.5382 H 0 0 0 0 0 0 4.4474 0.4910 -0.1529 H 0 0 0 0 0 0 1 2 1 0 0 0 1 12 1 0 0 0 1 13 1 0 0 0 1 14 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 10 20 1 0 0 0 11 21 1 0 0 0 12 22 1 0 0 0 M END > gpb_clustered_3D_MM.sdf > ZINC04134465 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_15 > 3_R_11_4_2_16 > 4_S_10_5_3_17 > 5_R_9_6_4_18 > 6_R_8_7_5_19 > 19.5887 > 0.000129734 > 1 $$$$ ZINC04134461 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 0.8080 -2.2860 -0.5339 C 0 0 0 0 0 0 0.1368 -1.3720 0.5177 C 0 0 2 0 0 0 -1.3554 -1.0951 0.2083 C 0 0 2 0 0 0 -1.5331 -0.0494 -0.9077 C 0 0 2 0 0 0 -0.6897 1.2112 -0.6473 C 0 0 2 0 0 0 0.7819 0.8043 -0.4153 C 0 0 2 0 0 0 0.8487 -0.1354 0.6561 O 0 0 0 0 0 0 1.7128 1.9651 -0.0422 C 0 0 0 0 0 0 3.0404 1.4960 -0.1310 O 0 0 0 0 0 0 -1.2064 1.9301 0.4712 O 0 0 0 0 0 0 -2.8972 0.3010 -0.9836 O 0 0 0 0 0 0 -1.9995 -0.6181 1.3771 O 0 0 0 0 0 0 2.0849 -2.6902 -0.0781 O 0 0 0 0 0 0 0.2060 -3.1856 -0.6702 H 0 0 0 0 0 0 0.8890 -1.8171 -1.5134 H 0 0 0 0 0 0 0.1933 -1.8894 1.4771 H 0 0 0 0 0 0 -1.8529 -2.0258 -0.0688 H 0 0 0 0 0 0 -1.2359 -0.4845 -1.8631 H 0 0 0 0 0 0 -0.7534 1.8643 -1.5194 H 0 0 0 0 0 0 1.1589 0.3552 -1.3346 H 0 0 0 0 0 0 1.5902 2.8025 -0.7299 H 0 0 0 0 0 0 1.5082 2.3281 0.9662 H 0 0 0 0 0 0 3.0834 0.6977 0.3836 H 0 0 0 0 0 0 -0.9475 2.8372 0.3972 H 0 0 0 0 0 0 -3.1519 0.4572 -0.0802 H 0 0 0 0 0 0 -1.6345 0.2516 1.5316 H 0 0 0 0 0 0 2.4740 -3.2783 -0.7083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 13 1 0 0 0 1 14 1 0 0 0 1 15 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 9 23 1 0 0 0 10 24 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 M END > gpb_clustered_3D_MM.sdf > ZINC04134461 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_16 > 3_R_12_4_2_17 > 4_ANS_3_5_11_18 > 5_S_10_4_6_19 > 6_R_7_5_8_20 > 39.7789 > 0.000102267 > 1 $$$$ ZINC04134448 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 2.3674 -0.8517 0.4716 C 0 0 0 0 0 0 3.4174 0.0567 -0.0052 C 0 0 0 0 0 0 4.2444 0.7736 -0.3803 N 0 0 0 0 0 0 0.9896 -0.5300 -0.1182 C 0 0 1 0 0 0 -0.0643 -1.5697 0.3023 C 0 0 1 0 0 0 -1.4243 -1.1710 -0.2700 C 0 0 2 0 0 0 -1.7969 0.2357 0.2099 C 0 0 1 0 0 0 -0.6658 1.2198 -0.1876 C 0 0 2 0 0 0 0.5684 0.7494 0.3603 O 0 0 0 0 0 0 -0.8562 2.6257 0.4013 C 0 0 0 0 0 0 0.0814 3.4968 -0.1922 O 0 0 0 0 0 0 -3.0382 0.5402 -0.4078 O 0 0 0 0 0 0 -2.4100 -2.0812 0.1709 O 0 0 0 0 0 0 0.2240 -2.8428 -0.2226 O 0 0 0 0 0 0 2.3449 -0.8061 1.5597 H 0 0 0 0 0 0 2.6699 -1.8617 0.1950 H 0 0 0 0 0 0 1.0706 -0.4985 -1.2067 H 0 0 0 0 0 0 -0.1171 -1.6348 1.3907 H 0 0 0 0 0 0 -1.3903 -1.1879 -1.3621 H 0 0 0 0 0 0 -1.9224 0.2417 1.2946 H 0 0 0 0 0 0 -0.5921 1.2772 -1.2760 H 0 0 0 0 0 0 -1.8542 3.0077 0.1849 H 0 0 0 0 0 0 -0.7354 2.6213 1.4856 H 0 0 0 0 0 0 0.9437 3.1170 -0.0788 H 0 0 0 0 0 0 -3.3044 1.4152 -0.1640 H 0 0 0 0 0 0 -3.2363 -1.6665 -0.0541 H 0 0 0 0 0 0 -0.5994 -3.3181 -0.1636 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 2 3 3 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 21 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 M END > gpb_clustered_3D_MM.sdf > ZINC04134448 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_9_5_1_17 > 5_S_14_6_4_18 > 6_R_13_7_5_19 > 7_R_12_6_8_20 > 8_R_9_7_10_21 > 18.4251 > 9.06537e-05 > 1 $$$$ ZINC04134453 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 2.3191 -0.6046 0.2577 C 0 0 0 0 0 0 3.1985 0.5297 -0.2912 C 0 0 0 0 0 0 0.8689 -0.4837 -0.2318 C 0 0 1 0 0 0 -0.0334 -1.6294 0.2572 C 0 0 1 0 0 0 -1.4603 -1.3834 -0.2362 C 0 0 2 0 0 0 -1.9507 -0.0106 0.2476 C 0 0 1 0 0 0 -0.9435 1.0805 -0.2104 C 0 0 2 0 0 0 0.3526 0.7346 0.2877 O 0 0 0 0 0 0 -1.2504 2.4807 0.3478 C 0 0 0 0 0 0 -0.4004 3.4288 -0.2742 O 0 0 0 0 0 0 -3.2394 0.1596 -0.3191 O 0 0 0 0 0 0 -2.3040 -2.3903 0.2790 O 0 0 0 0 0 0 0.3857 -2.8591 -0.2823 O 0 0 0 0 0 0 4.5946 0.4142 0.1714 N 0 3 0 0 0 0 2.7166 -1.5706 -0.0592 H 0 0 0 0 0 0 2.3274 -0.6072 1.3488 H 0 0 0 0 0 0 2.8010 1.4982 0.0197 H 0 0 0 0 0 0 3.1809 0.5210 -1.3826 H 0 0 0 0 0 0 0.8623 -0.4476 -1.3236 H 0 0 0 0 0 0 -0.0180 -1.6907 1.3473 H 0 0 0 0 0 0 -1.4909 -1.4195 -1.3280 H 0 0 0 0 0 0 -2.0300 -0.0059 1.3367 H 0 0 0 0 0 0 -0.9214 1.1233 -1.3017 H 0 0 0 0 0 0 -2.2833 2.7544 0.1286 H 0 0 0 0 0 0 -1.1272 2.5118 1.4314 H 0 0 0 0 0 0 -0.6850 4.3002 -0.0355 H 0 0 0 0 0 0 -3.6748 0.8948 0.0878 H 0 0 0 0 0 0 -3.1878 -2.1110 0.0646 H 0 0 0 0 0 0 -0.3662 -3.4364 -0.1771 H 0 0 0 0 0 0 4.6250 0.4622 1.1801 H 0 0 0 0 0 0 4.9875 -0.4648 -0.1353 H 0 0 0 0 0 0 5.1404 1.1738 -0.2117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 2 14 1 0 0 0 2 17 1 0 0 0 2 18 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 26 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 M CHG 1 14 1 M END > gpb_clustered_3D_MM.sdf > ZINC04134453 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_8_4_1_19 > 4_S_13_5_3_20 > 5_R_12_6_4_21 > 6_R_11_5_7_22 > 7_R_8_6_9_23 > 30.6334 > 0.000114512 > 1 $$$$ ZINC03833807 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 2.1675 1.6198 0.1165 C 0 0 0 0 0 0 1.2162 0.4615 0.4573 C 0 0 2 0 0 0 1.5147 -0.8125 -0.3649 C 0 0 2 0 0 0 0.4742 -1.8802 -0.0278 C 0 0 1 0 0 0 -0.9332 -1.3572 -0.3231 C 0 0 2 0 0 0 -1.1459 -0.0286 0.4531 C 0 0 1 0 0 0 -0.1014 0.8931 0.1167 O 0 0 0 0 0 0 -2.4792 0.6558 0.1179 C 0 0 0 0 0 0 -3.5042 0.0068 -0.0667 O 0 0 0 0 0 0 -2.4661 1.9811 0.0369 N 0 0 0 0 0 0 -1.8206 -2.3940 0.0723 O 0 0 0 0 0 0 0.7012 -3.0361 -0.8074 O 0 0 0 0 0 0 2.7592 -1.3952 -0.0516 O 0 0 0 0 0 0 1.9775 2.6861 1.0312 O 0 0 0 0 0 0 3.2022 1.2819 0.1944 H 0 0 0 0 0 0 2.0165 1.9638 -0.9074 H 0 0 0 0 0 0 1.2744 0.2402 1.5251 H 0 0 0 0 0 0 1.4876 -0.5857 -1.4322 H 0 0 0 0 0 0 0.5470 -2.1498 1.0286 H 0 0 0 0 0 0 -1.0552 -1.1740 -1.3928 H 0 0 0 0 0 0 -1.1248 -0.2124 1.5289 H 0 0 0 0 0 0 -1.5728 2.4376 0.1743 H 0 0 0 0 0 0 -3.3104 2.4850 -0.1756 H 0 0 0 0 0 0 -2.7040 -2.0398 0.0124 H 0 0 0 0 0 0 -0.1034 -3.5376 -0.7165 H 0 0 0 0 0 0 2.6749 -2.2963 -0.3501 H 0 0 0 0 0 0 2.6452 3.3379 0.8788 H 0 0 0 0 0 0 1 2 1 0 0 0 1 14 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 M END > gpb_clustered_3D_MM.sdf > ZINC03833807 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_17 > 3_R_13_4_2_18 > 4_S_12_5_3_19 > 5_R_11_6_4_20 > 6_R_7_8_5_21 > 6.85581 > 0.000176392 > 1 $$$$ ZINC04134464 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 2.8435 -0.1383 -0.3758 C 0 0 0 0 0 0 1.3565 -0.0235 0.0075 C 0 0 2 0 0 0 0.6674 -1.4108 0.0448 C 0 0 2 0 0 0 -0.8408 -1.2465 0.2499 C 0 0 1 0 0 0 -1.3957 -0.3574 -0.8669 C 0 0 2 0 0 0 -0.6870 1.0279 -0.8491 C 0 0 2 0 0 0 0.7144 0.7636 -1.0128 O 0 0 0 0 0 0 -0.9398 1.9268 0.3915 C 0 0 0 0 0 0 -0.1342 2.7816 0.7360 O 0 0 0 0 0 0 -2.0707 1.7723 1.0705 N 0 0 0 0 0 0 -2.8201 -0.3199 -0.7876 O 0 0 0 0 0 0 -1.4722 -2.5090 0.1657 O 0 0 0 0 0 0 1.0983 -2.2256 1.1117 O 0 0 0 0 0 0 3.5324 1.0639 -0.0841 O 0 0 0 0 0 0 3.3132 -0.9369 0.2005 H 0 0 0 0 0 0 2.9547 -0.3940 -1.4300 H 0 0 0 0 0 0 1.2760 0.4516 0.9866 H 0 0 0 0 0 0 0.8570 -1.9363 -0.8929 H 0 0 0 0 0 0 -1.0505 -0.8146 1.2304 H 0 0 0 0 0 0 -1.1599 -0.8261 -1.8245 H 0 0 0 0 0 0 -1.0076 1.6008 -1.7196 H 0 0 0 0 0 0 -2.7360 1.0715 0.7625 H 0 0 0 0 0 0 -2.2352 2.3635 1.8693 H 0 0 0 0 0 0 -3.1519 -0.0174 -1.6236 H 0 0 0 0 0 0 -2.3907 -2.3146 0.0157 H 0 0 0 0 0 0 0.4235 -2.8921 1.1909 H 0 0 0 0 0 0 4.4357 0.9731 -0.3429 H 0 0 0 0 0 0 1 2 1 0 0 0 1 14 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 M END > gpb_clustered_3D_MM.sdf > ZINC04134464 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_17 > 3_R_13_4_2_18 > 4_S_12_5_3_19 > 5_R_11_6_4_20 > 6_S_7_8_5_21 > 20.9256 > 0.000123159 > 1 $$$$ ZINC04642454 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -2.7597 -0.4510 1.4311 C 0 0 0 0 0 0 -3.1338 0.2002 0.0914 C 0 0 2 0 0 0 -2.0256 1.1735 -0.3243 C 0 0 1 0 0 0 -0.7042 0.3893 -0.4327 C 0 0 2 0 0 0 -0.4522 -0.1577 0.8627 O 0 0 0 0 0 0 -1.3670 -1.1110 1.3086 C 0 0 2 0 0 0 -1.4043 -2.2380 0.4663 O 0 0 0 0 0 0 0.5168 1.2401 -0.8100 C 0 0 0 0 0 0 1.5943 0.4305 -1.2550 O 0 0 0 0 0 0 2.2360 -0.8148 -0.3000 P 0 0 0 0 0 0 2.6873 -0.2496 0.9855 O 0 0 0 0 0 0 1.3380 -1.9944 -0.3316 O 0 0 0 0 0 0 3.6211 -1.2154 -1.1376 O 0 0 0 0 0 0 -2.4476 1.7136 -1.5531 O 0 0 0 0 0 0 -4.3489 0.9306 0.1839 O 0 0 0 0 0 0 -3.4880 -1.2043 1.7332 H 0 0 0 0 0 0 -2.7128 0.2993 2.2217 H 0 0 0 0 0 0 -3.2523 -0.5779 -0.6664 H 0 0 0 0 0 0 -1.9300 1.9793 0.4059 H 0 0 0 0 0 0 -0.8151 -0.3958 -1.1830 H 0 0 0 0 0 0 -1.0230 -1.4595 2.2847 H 0 0 0 0 0 0 -0.4985 -2.4771 0.2713 H 0 0 0 0 0 0 0.2599 1.9143 -1.6268 H 0 0 0 0 0 0 0.8348 1.8589 0.0295 H 0 0 0 0 0 0 4.2849 -1.1093 -0.4785 H 0 0 0 0 0 0 -3.3791 1.8629 -1.4220 H 0 0 0 0 0 0 -5.0490 0.3217 0.3723 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 M END > gpb_clustered_3D_MM.sdf > ZINC04642454 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_15_3_1_18 > 3_S_14_4_2_19 > 4_R_5_3_8_20 > 6_S_5_7_1_21 > -69.9974 > 0.000109382 > 1 $$$$ ZINC04134470 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 4.3540 0.3868 0.6680 C 0 0 0 0 0 0 3.0825 0.3155 -0.1655 C 0 0 0 0 0 0 3.0585 0.8072 -1.2894 O 0 0 0 0 0 0 2.0412 -0.3233 0.3842 N 0 0 0 0 0 0 0.7131 -0.2852 -0.1792 C 0 0 1 0 0 0 -0.0342 -1.5676 0.2360 C 0 0 1 0 0 0 -1.4610 -1.4566 -0.3085 C 0 0 2 0 0 0 -2.1239 -0.2043 0.2647 C 0 0 1 0 0 0 -1.2767 1.0301 -0.1282 C 0 0 2 0 0 0 0.0517 0.8181 0.3664 O 0 0 0 0 0 0 -1.8039 2.3285 0.5059 C 0 0 0 0 0 0 -1.2201 3.4532 -0.1264 O 0 0 0 0 0 0 -3.4216 -0.1896 -0.2847 O 0 0 0 0 0 0 -2.1828 -2.6046 0.0914 O 0 0 0 0 0 0 0.5470 -2.7265 -0.3307 O 0 0 0 0 0 0 4.1673 0.9098 1.6059 H 0 0 0 0 0 0 4.7292 -0.6126 0.8871 H 0 0 0 0 0 0 5.1299 0.9301 0.1272 H 0 0 0 0 0 0 2.1316 -0.6967 1.3154 H 0 0 0 0 0 0 0.7769 -0.1796 -1.2673 H 0 0 0 0 0 0 -0.0350 -1.6433 1.3256 H 0 0 0 0 0 0 -1.4407 -1.4120 -1.4001 H 0 0 0 0 0 0 -2.1981 -0.2791 1.3511 H 0 0 0 0 0 0 -1.2587 1.1347 -1.2152 H 0 0 0 0 0 0 -2.8851 2.3938 0.3735 H 0 0 0 0 0 0 -1.6082 2.3471 1.5786 H 0 0 0 0 0 0 -1.5524 4.2399 0.2775 H 0 0 0 0 0 0 -3.7003 -1.1000 -0.2554 H 0 0 0 0 0 0 -1.5888 -3.3296 -0.0748 H 0 0 0 0 0 0 1.4804 -2.5776 -0.3996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 M END > gpb_clustered_3D_MM.sdf > ZINC04134470 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 5_R_10_4_6_20 > 6_R_15_5_7_21 > 7_S_14_6_8_22 > 8_R_13_7_9_23 > 9_R_10_8_11_24 > -1.56233 > 6.83409e-05 > 1 $$$$ ZINC04134449 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -2.1668 -1.0807 -0.5998 C 0 0 0 0 0 0 -3.3345 -0.2293 -0.3355 C 0 0 0 0 0 0 -4.2577 0.4375 -0.1266 N 0 0 0 0 0 0 -0.8579 -0.6379 0.0731 C 0 0 1 0 0 0 0.2946 -1.5645 -0.3855 C 0 0 1 0 0 0 1.6284 -1.0871 0.1896 C 0 0 2 0 0 0 1.8692 0.3595 -0.2544 C 0 0 1 0 0 0 0.6804 1.2454 0.2011 C 0 0 2 0 0 0 -0.5432 0.6811 -0.3257 O 0 0 0 0 0 0 0.7485 2.6941 -0.3102 C 0 0 0 0 0 0 -0.3446 3.4654 0.1809 O 0 0 0 0 0 0 3.1246 0.8016 0.2676 O 0 0 0 0 0 0 2.6933 -1.9168 -0.2702 O 0 0 0 0 0 0 0.0528 -2.9141 -0.0136 O 0 0 0 0 0 0 -0.9900 -0.6532 1.4838 O 0 0 0 0 0 0 -2.4172 -2.0923 -0.2798 H 0 0 0 0 0 0 -2.0270 -1.1096 -1.6797 H 0 0 0 0 0 0 0.3510 -1.5225 -1.4747 H 0 0 0 0 0 0 1.5983 -1.1333 1.2804 H 0 0 0 0 0 0 1.9255 0.3881 -1.3443 H 0 0 0 0 0 0 0.6355 1.2670 1.2915 H 0 0 0 0 0 0 1.6786 3.1649 0.0093 H 0 0 0 0 0 0 0.7363 2.7096 -1.4008 H 0 0 0 0 0 0 -0.3413 4.3367 -0.2394 H 0 0 0 0 0 0 3.3473 1.6598 -0.1187 H 0 0 0 0 0 0 3.5064 -1.4929 0.0525 H 0 0 0 0 0 0 0.9159 -3.3539 -0.0863 H 0 0 0 0 0 0 -1.7113 -0.0516 1.7207 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 3 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 21 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 M END > gpb_clustered_3D_MM.sdf > ZINC04134449 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_9_15_5_1 > 5_R_14_4_6_18 > 6_S_13_5_7_19 > 7_R_12_6_8_20 > 8_R_9_7_10_21 > 22.8222 > 0.000152062 > 1 $$$$ ZINC04134456 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 2.9466 0.7051 -0.0886 C 0 0 0 0 0 0 1.4680 0.3135 0.0880 C 0 0 2 0 0 0 1.2954 -1.2191 0.2374 C 0 0 2 0 0 0 -0.1905 -1.5894 0.2249 C 0 0 1 0 0 0 -0.8192 -1.0574 -1.0666 C 0 0 2 0 0 0 -0.6418 0.4849 -1.1530 C 0 0 2 0 0 0 0.7739 0.7269 -1.1041 O 0 0 0 0 0 0 -1.3939 1.3331 -0.0913 C 0 0 0 0 0 0 -0.9647 2.4328 0.2549 O 0 0 0 0 0 0 -2.5353 0.8384 0.4086 N 0 0 0 0 0 0 -3.2772 1.5546 1.3473 N 0 0 0 0 0 0 -2.1610 -1.5252 -1.1787 O 0 0 0 0 0 0 -0.3278 -2.9964 0.2394 O 0 0 0 0 0 0 1.7903 -1.7222 1.4577 O 0 0 0 0 0 0 3.1225 2.0961 0.1081 O 0 0 0 0 0 0 3.5578 0.1857 0.6511 H 0 0 0 0 0 0 3.3127 0.4108 -1.0727 H 0 0 0 0 0 0 1.0707 0.8133 0.9730 H 0 0 0 0 0 0 1.8089 -1.7248 -0.5824 H 0 0 0 0 0 0 -0.6969 -1.1796 1.1011 H 0 0 0 0 0 0 -0.2788 -1.4911 -1.9107 H 0 0 0 0 0 0 -0.9910 0.8271 -2.1274 H 0 0 0 0 0 0 -2.8714 -0.0659 0.0892 H 0 0 0 0 0 0 -2.9840 1.2803 2.2833 H 0 0 0 0 0 0 -3.0335 2.5409 1.2416 H 0 0 0 0 0 0 -2.4093 -1.5007 -2.0947 H 0 0 0 0 0 0 -1.2246 -3.1624 -0.0294 H 0 0 0 0 0 0 1.3900 -2.5813 1.5443 H 0 0 0 0 0 0 4.0334 2.3130 -0.0134 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 22 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 M END > gpb_clustered_3D_MM.sdf > ZINC04134456 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_18 > 3_R_14_4_2_19 > 4_S_13_5_3_20 > 5_R_12_6_4_21 > 6_S_7_8_5_22 > 44.9416 > 8.48441e-05 > 1 $$$$ ZINC03833811 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -1.8317 2.3574 0.4402 C 0 0 0 0 0 0 -1.2851 1.0486 -0.1551 C 0 0 2 0 0 0 -2.1409 -0.1805 0.2404 C 0 0 2 0 0 0 -1.4597 -1.4464 -0.2807 C 0 0 1 0 0 0 -0.0512 -1.5319 0.3111 C 0 0 2 0 0 0 0.7025 -0.2659 -0.1300 C 0 0 1 0 0 0 0.0337 0.8527 0.3739 O 0 0 0 0 0 0 2.0250 -0.3007 0.4497 N 0 0 0 0 0 0 3.0830 0.2399 -0.1568 C 0 0 0 0 0 0 3.1051 0.6377 -1.3092 O 0 0 0 0 0 0 4.1635 0.2754 0.5991 N 0 0 0 0 0 0 0.5662 -2.7019 -0.1850 O 0 0 0 0 0 0 -2.1871 -2.5865 0.1314 O 0 0 0 0 0 0 -3.4221 -0.1834 -0.3469 O 0 0 0 0 0 0 -1.2412 3.4733 -0.2020 O 0 0 0 0 0 0 -2.9101 2.4138 0.2835 H 0 0 0 0 0 0 -1.6592 2.3988 1.5161 H 0 0 0 0 0 0 -1.2417 1.1317 -1.2432 H 0 0 0 0 0 0 -2.2474 -0.2293 1.3256 H 0 0 0 0 0 0 -1.4064 -1.4327 -1.3720 H 0 0 0 0 0 0 -0.0851 -1.5643 1.4023 H 0 0 0 0 0 0 0.7785 -0.1914 -1.2204 H 0 0 0 0 0 0 2.0840 -0.6249 1.3989 H 0 0 0 0 0 0 4.1779 -0.0120 1.5601 H 0 0 0 0 0 0 4.9752 0.6845 0.1629 H 0 0 0 0 0 0 1.4943 -2.5184 -0.2502 H 0 0 0 0 0 0 -1.5791 -3.3099 0.0162 H 0 0 0 0 0 0 -3.6983 -1.0940 -0.3043 H 0 0 0 0 0 0 -1.5878 4.2653 0.1785 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 M END > gpb_clustered_3D_MM.sdf > ZINC03833811 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_18 > 3_R_14_4_2_19 > 4_S_13_5_3_20 > 5_R_12_6_4_21 > 6_R_7_8_5_22 > -45.6569 > 0.00018026 > 1 $$$$ ZINC04134457 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -4.4172 -0.5112 0.0072 C 0 0 0 0 0 0 -3.1066 -0.0943 -0.3375 O 0 0 0 0 0 0 -2.0580 -0.7543 0.1846 C 0 0 0 0 0 0 -2.1438 -1.6852 0.9865 O 0 0 0 0 0 0 -0.7064 -0.2062 -0.3070 C 0 0 1 0 0 0 -0.4422 1.2415 0.1940 C 0 0 1 0 0 0 0.9847 1.6538 -0.1805 C 0 0 2 0 0 0 1.9931 0.6318 0.3400 C 0 0 1 0 0 0 1.6484 -0.7462 -0.2636 C 0 0 2 0 0 0 0.3292 -1.0686 0.1735 O 0 0 0 0 0 0 2.5772 -1.8659 0.2349 C 0 0 0 0 0 0 2.4424 -3.0114 -0.5887 O 0 0 0 0 0 0 3.2524 1.1225 -0.0617 O 0 0 0 0 0 0 1.2533 2.9244 0.3781 O 0 0 0 0 0 0 -1.2731 2.2263 -0.4124 O 0 0 0 0 0 0 -5.1531 0.1133 -0.4991 H 0 0 0 0 0 0 -4.5863 -1.5468 -0.2913 H 0 0 0 0 0 0 -4.5817 -0.4293 1.0825 H 0 0 0 0 0 0 -0.7000 -0.2343 -1.3974 H 0 0 0 0 0 0 -0.5721 1.2769 1.2780 H 0 0 0 0 0 0 1.0662 1.7272 -1.2679 H 0 0 0 0 0 0 1.9597 0.5855 1.4300 H 0 0 0 0 0 0 1.6853 -0.6960 -1.3539 H 0 0 0 0 0 0 3.6171 -1.5391 0.1871 H 0 0 0 0 0 0 2.3640 -2.1134 1.2756 H 0 0 0 0 0 0 2.9586 -3.7119 -0.2203 H 0 0 0 0 0 0 3.1915 2.0623 0.0825 H 0 0 0 0 0 0 0.4790 3.4381 0.1731 H 0 0 0 0 0 0 -2.1754 1.9404 -0.3457 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 M END > gpb_clustered_3D_MM.sdf > ZINC04134457 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 5_R_10_3_6_19 > 6_R_15_5_7_20 > 7_S_14_6_8_21 > 8_R_13_7_9_22 > 9_R_10_8_11_23 > 35.2402 > 0.000120981 > 1 $$$$ ZINC03833808 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 2.0225 1.9470 0.4234 C 0 0 0 0 0 0 1.3710 0.5632 0.5744 C 0 0 2 0 0 0 1.9388 -0.4747 -0.4190 C 0 0 2 0 0 0 1.1772 -1.7894 -0.2533 C 0 0 1 0 0 0 -0.3197 -1.5675 -0.4850 C 0 0 2 0 0 0 -0.8173 -0.4479 0.4702 C 0 0 1 0 0 0 -0.0163 0.7236 0.2771 O 0 0 0 0 0 0 -2.2837 -0.0566 0.2244 C 0 0 0 0 0 0 -3.1110 -0.9023 -0.1240 O 0 0 0 0 0 0 -2.6019 1.2305 0.4125 N 0 0 0 0 0 0 -3.9089 1.6843 0.2340 N 0 0 0 0 0 0 -0.9327 -2.8278 -0.2513 O 0 0 0 0 0 0 1.6458 -2.7366 -1.1906 O 0 0 0 0 0 0 3.2894 -0.7936 -0.1742 O 0 0 0 0 0 0 1.6066 2.7896 1.4847 O 0 0 0 0 0 0 3.1087 1.8510 0.4666 H 0 0 0 0 0 0 1.7754 2.3951 -0.5397 H 0 0 0 0 0 0 1.4975 0.2084 1.5994 H 0 0 0 0 0 0 1.8400 -0.1090 -1.4427 H 0 0 0 0 0 0 1.3341 -2.1850 0.7533 H 0 0 0 0 0 0 -0.5038 -1.2693 -1.5194 H 0 0 0 0 0 0 -0.7291 -0.7708 1.5091 H 0 0 0 0 0 0 -1.8725 1.8807 0.6840 H 0 0 0 0 0 0 -4.0073 2.0576 -0.7083 H 0 0 0 0 0 0 -4.5310 0.8783 0.3065 H 0 0 0 0 0 0 -1.8756 -2.6927 -0.2960 H 0 0 0 0 0 0 0.9857 -3.4229 -1.1777 H 0 0 0 0 0 0 3.4118 -1.6354 -0.6037 H 0 0 0 0 0 0 2.0857 3.6031 1.4317 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 22 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 M END > gpb_clustered_3D_MM.sdf > ZINC03833808 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_18 > 3_R_14_4_2_19 > 4_S_13_5_3_20 > 5_R_12_6_4_21 > 6_R_7_8_5_22 > 34.4656 > 0.000222988 > 1 $$$$ ZINC04134466 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -4.0106 -1.5901 0.1080 C 0 0 0 0 0 0 -2.6684 -1.0925 -0.1530 N 0 0 0 0 0 0 -2.3197 0.1981 -0.1345 C 0 0 0 0 0 0 -3.1175 1.1019 0.1153 O 0 0 0 0 0 0 -0.8489 0.5153 -0.4486 C 0 0 1 0 0 0 -0.2918 1.6957 0.3937 C 0 0 1 0 0 0 1.2044 1.8447 0.1091 C 0 0 2 0 0 0 1.9261 0.5240 0.3741 C 0 0 1 0 0 0 1.3023 -0.5769 -0.5126 C 0 0 2 0 0 0 -0.0821 -0.6640 -0.1748 O 0 0 0 0 0 0 1.9143 -1.9627 -0.2523 C 0 0 0 0 0 0 1.4604 -2.8821 -1.2312 O 0 0 0 0 0 0 3.2805 0.7751 0.0760 O 0 0 0 0 0 0 1.7269 2.8549 0.9470 O 0 0 0 0 0 0 -0.8708 2.9511 0.0655 O 0 0 0 0 0 0 -4.0348 -2.6769 0.0288 H 0 0 0 0 0 0 -4.3372 -1.3112 1.1110 H 0 0 0 0 0 0 -4.7212 -1.1776 -0.6098 H 0 0 0 0 0 0 -1.9208 -1.7482 -0.3464 H 0 0 0 0 0 0 -0.7779 0.7448 -1.5134 H 0 0 0 0 0 0 -0.4594 1.4936 1.4538 H 0 0 0 0 0 0 1.3477 2.1441 -0.9321 H 0 0 0 0 0 0 1.8388 0.2526 1.4277 H 0 0 0 0 0 0 1.4165 -0.3173 -1.5672 H 0 0 0 0 0 0 3.0021 -1.9039 -0.3168 H 0 0 0 0 0 0 1.6690 -2.3185 0.7490 H 0 0 0 0 0 0 1.9191 -3.7004 -1.1137 H 0 0 0 0 0 0 3.4367 1.6483 0.4245 H 0 0 0 0 0 0 1.0840 3.5554 0.8928 H 0 0 0 0 0 0 -1.8167 2.8430 0.1243 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 M END > gpb_clustered_3D_MM.sdf > ZINC04134466 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 5_R_10_3_6_20 > 6_R_15_5_7_21 > 7_S_14_6_8_22 > 8_R_13_7_9_23 > 9_R_10_8_11_24 > 22.6725 > 0.000108083 > 1 $$$$ ZINC04134460 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -4.2275 -1.8129 0.0501 C 0 0 0 0 0 0 -3.9510 -0.5671 -0.6665 N 0 0 2 0 0 0 -2.5816 -0.3099 -0.7369 N 0 0 0 0 0 0 -2.0469 0.7789 -0.1678 C 0 0 0 0 0 0 -2.7142 1.5950 0.4729 O 0 0 0 0 0 0 -0.5335 0.9758 -0.3507 C 0 0 1 0 0 0 0.1470 1.6262 0.8850 C 0 0 1 0 0 0 1.6610 1.6559 0.6602 C 0 0 2 0 0 0 2.1787 0.2498 0.3593 C 0 0 1 0 0 0 1.4439 -0.3008 -0.8831 C 0 0 2 0 0 0 0.0483 -0.3124 -0.5827 O 0 0 0 0 0 0 1.8410 -1.7482 -1.2136 C 0 0 0 0 0 0 1.2898 -2.1220 -2.4649 O 0 0 0 0 0 0 3.5659 0.3984 0.1610 O 0 0 0 0 0 0 2.2828 2.1569 1.8254 O 0 0 0 0 0 0 -0.2336 2.9785 1.0975 O 0 0 0 0 0 0 -3.8507 -1.7567 1.0724 H 0 0 0 0 0 0 -3.7629 -2.6588 -0.4583 H 0 0 0 0 0 0 -5.3039 -1.9835 0.0889 H 0 0 0 0 0 0 -4.3940 0.2233 -0.1943 H 0 0 0 0 0 0 -1.9736 -0.9429 -1.2437 H 0 0 0 0 0 0 -0.3837 1.5973 -1.2354 H 0 0 0 0 0 0 -0.0932 1.0452 1.7781 H 0 0 0 0 0 0 1.8910 2.3229 -0.1743 H 0 0 0 0 0 0 2.0104 -0.4046 1.2166 H 0 0 0 0 0 0 1.6375 0.3390 -1.7467 H 0 0 0 0 0 0 2.9275 -1.8275 -1.2796 H 0 0 0 0 0 0 1.5136 -2.4343 -0.4316 H 0 0 0 0 0 0 1.6227 -2.9751 -2.7003 H 0 0 0 0 0 0 3.8311 1.0239 0.8294 H 0 0 0 0 0 0 1.7527 2.9106 2.0659 H 0 0 0 0 0 0 -1.1860 2.9967 1.1421 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 M END > gpb_clustered_3D_MM.sdf > ZINC04134460 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 6_R_11_4_7_22 > 7_R_16_6_8_23 > 8_S_15_7_9_24 > 9_R_14_8_10_25 > 10_R_11_9_12_26 > 38.1518 > 9.41321e-05 > 1 $$$$ ZINC04134468 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -5.0568 0.4403 -0.1058 C 0 0 0 0 0 0 -3.7970 -0.0638 -0.5181 O 0 0 0 0 0 0 -2.7509 0.0726 0.2983 C 0 0 0 0 0 0 -2.7907 0.5768 1.4177 O 0 0 0 0 0 0 -1.6467 -0.4744 -0.3192 N 0 0 0 0 0 0 -0.3144 -0.3600 0.2141 C 0 0 1 0 0 0 0.5153 -1.5684 -0.2649 C 0 0 1 0 0 0 1.9446 -1.3685 0.2473 C 0 0 2 0 0 0 2.4972 -0.0491 -0.2907 C 0 0 1 0 0 0 1.5734 1.1007 0.1767 C 0 0 2 0 0 0 0.2526 0.8112 -0.2969 O 0 0 0 0 0 0 1.9860 2.4611 -0.4105 C 0 0 0 0 0 0 1.3417 3.5103 0.2894 O 0 0 0 0 0 0 3.8056 0.0399 0.2253 O 0 0 0 0 0 0 2.7401 -2.4426 -0.2136 O 0 0 0 0 0 0 0.0458 -2.7895 0.2767 O 0 0 0 0 0 0 -5.3890 -0.0478 0.8114 H 0 0 0 0 0 0 -5.0043 1.5151 0.0730 H 0 0 0 0 0 0 -5.8028 0.2588 -0.8792 H 0 0 0 0 0 0 -1.7757 -0.8117 -1.2591 H 0 0 0 0 0 0 -0.3708 -0.2993 1.3057 H 0 0 0 0 0 0 0.4917 -1.6072 -1.3562 H 0 0 0 0 0 0 1.9509 -1.3663 1.3401 H 0 0 0 0 0 0 2.5450 -0.0747 -1.3809 H 0 0 0 0 0 0 1.5761 1.1567 1.2674 H 0 0 0 0 0 0 1.7566 2.5127 -1.4754 H 0 0 0 0 0 0 3.0631 2.6003 -0.3048 H 0 0 0 0 0 0 1.5922 4.3357 -0.0957 H 0 0 0 0 0 0 4.1485 -0.8458 0.1517 H 0 0 0 0 0 0 2.2099 -3.2169 -0.0545 H 0 0 0 0 0 0 -0.9016 -2.7676 0.2729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 M END > gpb_clustered_3D_MM.sdf > ZINC04134468 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 6_R_11_5_7_21 > 7_R_16_6_8_22 > 8_S_15_7_9_23 > 9_R_14_8_10_24 > 10_R_11_9_12_25 > -6.39852 > 0.000174151 > 1 $$$$ ZINC04134469 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 5.2821 -0.0235 0.1330 C 0 0 0 0 0 0 4.0165 -0.2593 -0.7059 C 0 0 0 0 0 0 2.7416 -0.2423 0.1395 C 0 0 0 0 0 0 2.7361 -0.7459 1.2594 O 0 0 0 0 0 0 1.6738 0.3634 -0.3966 N 0 0 0 0 0 0 0.3515 0.2707 0.1733 C 0 0 1 0 0 0 -0.4423 1.5320 -0.2194 C 0 0 1 0 0 0 -1.8610 1.3636 0.3314 C 0 0 2 0 0 0 -2.4834 0.0972 -0.2562 C 0 0 1 0 0 0 -1.5913 -1.1125 0.1137 C 0 0 2 0 0 0 -0.2740 -0.8471 -0.3848 O 0 0 0 0 0 0 -2.0768 -2.4190 -0.5367 C 0 0 0 0 0 0 -1.4496 -3.5318 0.0749 O 0 0 0 0 0 0 -3.7763 0.0293 0.3003 O 0 0 0 0 0 0 -2.6247 2.4913 -0.0478 O 0 0 0 0 0 0 0.1020 2.7022 0.3606 O 0 0 0 0 0 0 5.4101 -0.8066 0.8820 H 0 0 0 0 0 0 6.1723 -0.0205 -0.4957 H 0 0 0 0 0 0 5.2385 0.9318 0.6569 H 0 0 0 0 0 0 4.0801 -1.2281 -1.2024 H 0 0 0 0 0 0 3.9558 0.4945 -1.4912 H 0 0 0 0 0 0 1.7457 0.7515 -1.3231 H 0 0 0 0 0 0 0.4247 0.1521 1.2595 H 0 0 0 0 0 0 -0.4523 1.6231 -1.3077 H 0 0 0 0 0 0 -1.8326 1.3042 1.4222 H 0 0 0 0 0 0 -2.5668 0.1851 -1.3409 H 0 0 0 0 0 0 -1.5632 -1.2323 1.1990 H 0 0 0 0 0 0 -3.1541 -2.5243 -0.3986 H 0 0 0 0 0 0 -1.8877 -2.4148 -1.6107 H 0 0 0 0 0 0 -1.7579 -4.3237 -0.3377 H 0 0 0 0 0 0 -4.0869 0.9297 0.2858 H 0 0 0 0 0 0 -2.0551 3.2341 0.1252 H 0 0 0 0 0 0 1.0396 2.5817 0.4290 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 M END > gpb_clustered_3D_MM.sdf > ZINC04134469 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 6_R_11_5_7_23 > 7_R_16_6_8_24 > 8_S_15_7_9_25 > 9_R_14_8_10_26 > 10_R_11_9_12_27 > -0.163963 > 7.32078e-05 > 1 $$$$ ZINC04134451 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -1.1540 2.7934 0.2140 C 0 0 0 0 0 0 -1.1116 1.3277 -0.2515 C 0 0 2 0 0 0 -2.2203 0.4413 0.3717 C 0 0 2 0 0 0 -2.0034 -1.0154 -0.0472 C 0 0 1 0 0 0 -0.6083 -1.4592 0.3917 C 0 0 2 0 0 0 0.4700 -0.5265 -0.2208 C 0 0 1 0 0 0 0.1720 0.8054 0.1568 O 0 0 0 0 0 0 1.8779 -0.8886 0.2949 C 0 0 0 0 0 0 2.8869 -0.0198 -0.2742 N 0 0 0 0 0 0 4.1974 -0.3524 0.0319 N 0 0 0 0 0 0 4.7134 0.1568 1.2113 N 0 0 0 0 0 0 0.4636 -0.5877 -1.6331 O 0 0 0 0 0 0 -0.4021 -2.8202 0.0333 O 0 0 0 0 0 0 -3.0013 -1.8421 0.5495 O 0 0 0 0 0 0 -3.5384 0.8424 -0.0127 O 0 0 0 0 0 0 -0.1824 3.5858 -0.4645 O 0 0 0 0 0 0 -2.1393 3.2213 0.0278 H 0 0 0 0 0 0 -0.9761 2.8500 1.2887 H 0 0 0 0 0 0 -1.1898 1.3050 -1.3400 H 0 0 0 0 0 0 -2.1481 0.5093 1.4588 H 0 0 0 0 0 0 -2.0898 -1.0966 -1.1330 H 0 0 0 0 0 0 -0.5428 -1.3839 1.4784 H 0 0 0 0 0 0 1.8899 -0.8132 1.3827 H 0 0 0 0 0 0 2.0955 -1.9284 0.0448 H 0 0 0 0 0 0 4.7929 -0.0757 -0.7386 H 0 0 0 0 0 0 5.4603 -0.4318 1.5556 H 0 0 0 0 0 0 1.2561 -0.1057 -1.9127 H 0 0 0 0 0 0 -1.2497 -3.2575 0.2161 H 0 0 0 0 0 0 -3.8483 -1.4295 0.3107 H 0 0 0 0 0 0 -3.7219 1.7200 0.3495 H 0 0 0 0 0 0 -0.1224 4.4532 -0.0416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 12 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 M END > gpb_clustered_3D_MM.sdf > ZINC04134451 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_19 > 3_R_15_4_2_20 > 4_S_14_5_3_21 > 5_R_13_6_4_22 > 6_S_7_12_5_8 > 29.5901 > 7.43989e-05 > 1 $$$$ ZINC04642453 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -0.9013 -1.3167 -0.6989 C 0 0 0 0 0 0 0.4042 -0.5515 -0.4359 C 0 0 2 0 0 0 1.6621 -1.4355 -0.3301 C 0 0 2 0 0 0 2.8495 -0.5118 -0.0529 C 0 0 1 0 0 0 2.6192 0.2624 1.2545 C 0 0 2 0 0 0 1.2679 1.0093 1.1703 C 0 0 2 0 0 0 0.2622 0.1062 0.8248 O 0 0 0 0 0 0 1.3561 2.0811 0.2569 O 0 0 0 0 0 0 3.6794 1.1811 1.3924 O 0 0 0 0 0 0 4.0275 -1.2821 0.0817 O 0 0 0 0 0 0 1.9703 -2.0983 -1.5342 O 0 0 0 0 0 0 -1.9249 -0.4471 -1.1582 O 0 0 0 0 0 0 -2.4147 0.9127 -0.2718 P 0 0 0 0 0 0 -2.8510 0.4760 1.0674 O 0 0 0 0 0 0 -1.4136 1.9974 -0.4195 O 0 0 0 0 0 0 -3.7946 1.3840 -1.0800 O 0 0 0 0 0 0 -0.7420 -2.0662 -1.4740 H 0 0 0 0 0 0 -1.2315 -1.8451 0.1959 H 0 0 0 0 0 0 0.5415 0.1691 -1.2446 H 0 0 0 0 0 0 1.5501 -2.1709 0.4687 H 0 0 0 0 0 0 2.9806 0.1885 -0.8813 H 0 0 0 0 0 0 2.5900 -0.4173 2.1085 H 0 0 0 0 0 0 1.0034 1.4376 2.1399 H 0 0 0 0 0 0 0.4614 2.3718 0.0788 H 0 0 0 0 0 0 3.4107 1.9383 0.8816 H 0 0 0 0 0 0 4.6430 -0.7086 0.5269 H 0 0 0 0 0 0 2.8995 -2.2968 -1.4592 H 0 0 0 0 0 0 -4.4387 1.3728 -0.3934 H 0 0 0 0 0 0 1 2 1 0 0 0 1 12 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 24 1 0 0 0 9 25 1 0 0 0 10 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 28 1 0 0 0 M END > gpb_clustered_3D_MM.sdf > ZINC04642453 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_19 > 3_R_11_4_2_20 > 4_S_10_5_3_21 > 5_R_9_6_4_22 > 6_S_7_8_5_23 > -62.6353 > 0.000108551 > 1 $$$$ ZINC03833815 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -3.1799 2.3267 0.8773 C 0 0 0 0 0 0 -2.7250 1.1233 0.0345 C 0 0 2 0 0 0 -3.6826 -0.0852 0.1675 C 0 0 2 0 0 0 -3.0908 -1.2667 -0.6004 C 0 0 1 0 0 0 -1.7050 -1.5933 -0.0369 C 0 0 2 0 0 0 -0.8420 -0.3248 -0.1887 C 0 0 1 0 0 0 -1.4425 0.7149 0.5262 O 0 0 0 0 0 0 0.4487 -0.5728 0.4027 N 0 0 0 0 0 0 1.5529 0.1044 0.0626 C 0 0 0 0 0 0 1.6221 0.8434 -0.9142 O 0 0 0 0 0 0 2.7792 -0.0877 0.9460 C 0 0 0 0 0 0 2.5997 -1.6071 2.2307 Br 0 0 0 0 0 0 -1.1909 -2.6799 -0.7837 O 0 0 0 0 0 0 -3.9185 -2.4019 -0.4419 O 0 0 0 0 0 0 -4.9467 0.1371 -0.4147 O 0 0 0 0 0 0 -2.4774 3.4925 0.4851 O 0 0 0 0 0 0 -4.2443 2.5082 0.7199 H 0 0 0 0 0 0 -3.0392 2.1341 1.9414 H 0 0 0 0 0 0 -2.6465 1.4189 -1.0140 H 0 0 0 0 0 0 -3.8154 -0.3461 1.2191 H 0 0 0 0 0 0 -3.0133 -1.0301 -1.6644 H 0 0 0 0 0 0 -1.7647 -1.8603 1.0206 H 0 0 0 0 0 0 -0.7135 -0.0348 -1.2367 H 0 0 0 0 0 0 0.4813 -1.1462 1.2333 H 0 0 0 0 0 0 3.6533 -0.2687 0.3203 H 0 0 0 0 0 0 2.9583 0.8248 1.5148 H 0 0 0 0 0 0 -0.2507 -2.6936 -0.6681 H 0 0 0 0 0 0 -3.3750 -3.1330 -0.7180 H 0 0 0 0 0 0 -5.2958 -0.7373 -0.5598 H 0 0 0 0 0 0 -2.7755 4.2204 1.0083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 M END > gpb_clustered_3D_MM.sdf > ZINC03833815 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_19 > 3_R_15_4_2_20 > 4_S_14_5_3_21 > 5_R_13_6_4_22 > 6_R_7_8_5_23 > -3.6433 > 0.000171659 > 1 $$$$ ZINC03833809 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -1.8260 -2.3574 -0.2556 C 0 0 0 0 0 0 -1.4183 -0.9590 0.2396 C 0 0 2 0 0 0 -2.3984 0.1539 -0.2266 C 0 0 2 0 0 0 -1.8249 1.5253 0.1654 C 0 0 1 0 0 0 -0.4271 1.6578 -0.4468 C 0 0 2 0 0 0 0.4260 0.5209 0.1369 C 0 0 1 0 0 0 -0.1230 -0.6805 -0.3080 O 0 0 0 0 0 0 1.7628 0.6264 -0.3874 N 0 0 0 0 0 0 2.7924 -0.0378 0.1467 C 0 0 0 0 0 0 2.7304 -0.6929 1.1860 O 0 0 0 0 0 0 4.1368 0.0199 -0.5654 C 0 0 0 0 0 0 0.0813 2.9294 -0.1210 O 0 0 0 0 0 0 -2.6362 2.5708 -0.3423 O 0 0 0 0 0 0 -3.6632 0.0293 0.3932 O 0 0 0 0 0 0 -1.0357 -3.3444 0.3838 O 0 0 0 0 0 0 5.0001 -1.0290 0.0066 N 0 3 0 0 0 0 -2.8714 -2.5469 -0.0063 H 0 0 0 0 0 0 -1.7323 -2.4372 -1.3392 H 0 0 0 0 0 0 -1.3637 -0.9656 1.3306 H 0 0 0 0 0 0 -2.5255 0.0920 -1.3093 H 0 0 0 0 0 0 -1.7685 1.6158 1.2529 H 0 0 0 0 0 0 -0.4736 1.5574 -1.5334 H 0 0 0 0 0 0 0.4707 0.5556 1.2305 H 0 0 0 0 0 0 1.8527 1.1855 -1.2231 H 0 0 0 0 0 0 4.0136 -0.1306 -1.6390 H 0 0 0 0 0 0 4.5840 1.0022 -0.4054 H 0 0 0 0 0 0 -0.6553 3.5218 -0.2417 H 0 0 0 0 0 0 -3.4093 2.6234 0.2041 H 0 0 0 0 0 0 -4.2926 0.5224 -0.1143 H 0 0 0 0 0 0 -1.4137 -4.1949 0.2132 H 0 0 0 0 0 0 4.6205 -1.9294 -0.2485 H 0 0 0 0 0 0 5.9650 -0.9375 -0.2676 H 0 0 0 0 0 0 4.8850 -0.9512 1.0112 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 M CHG 1 16 1 M END > gpb_clustered_3D_MM.sdf > ZINC03833809 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_19 > 3_R_14_4_2_20 > 4_S_13_5_3_21 > 5_R_12_6_4_22 > 6_R_7_8_5_23 > -16.2976 > 8.69426e-05 > 1 $$$$ ZINC03833814 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -2.4540 2.2958 0.8689 C 0 0 0 0 0 0 -1.9822 1.0953 0.0313 C 0 0 2 0 0 0 -2.9052 -0.1362 0.1941 C 0 0 2 0 0 0 -2.2960 -1.3103 -0.5717 C 0 0 1 0 0 0 -0.8923 -1.5943 -0.0299 C 0 0 2 0 0 0 -0.0659 -0.3052 -0.2100 C 0 0 1 0 0 0 -0.6811 0.7261 0.5046 O 0 0 0 0 0 0 1.2410 -0.5122 0.3613 N 0 0 0 0 0 0 2.3237 0.1855 -0.0098 C 0 0 0 0 0 0 2.3513 0.9062 -1.0030 O 0 0 0 0 0 0 3.5767 0.0518 0.8551 C 0 0 0 0 0 0 3.5086 -1.3753 1.9347 Cl 0 0 0 0 0 0 -0.3629 -2.6746 -0.7752 O 0 0 0 0 0 0 -3.0905 -2.4650 -0.3862 O 0 0 0 0 0 0 -4.1847 0.0466 -0.3676 O 0 0 0 0 0 0 -1.7882 3.4746 0.4525 O 0 0 0 0 0 0 -3.5252 2.4484 0.7275 H 0 0 0 0 0 0 -2.2907 2.1187 1.9325 H 0 0 0 0 0 0 -1.9298 1.3812 -1.0215 H 0 0 0 0 0 0 -3.0126 -0.3889 1.2506 H 0 0 0 0 0 0 -2.2439 -1.0835 -1.6394 H 0 0 0 0 0 0 -0.9262 -1.8517 1.0310 H 0 0 0 0 0 0 0.0359 -0.0234 -1.2631 H 0 0 0 0 0 0 1.3043 -1.0719 1.1990 H 0 0 0 0 0 0 4.4575 -0.0424 0.2196 H 0 0 0 0 0 0 3.6953 0.9436 1.4704 H 0 0 0 0 0 0 0.5803 -2.6545 -0.6879 H 0 0 0 0 0 0 -2.5334 -3.1845 -0.6654 H 0 0 0 0 0 0 -4.5134 -0.8381 -0.4973 H 0 0 0 0 0 0 -2.0970 4.2009 0.9719 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 M END > gpb_clustered_3D_MM.sdf > ZINC03833814 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_19 > 3_R_15_4_2_20 > 4_S_14_5_3_21 > 5_R_13_6_4_22 > 6_R_7_8_5_23 > 0.287122 > 0.000102201 > 1 $$$$ ZINC04134458 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -3.4812 1.0940 -0.8670 C 0 0 0 0 0 0 -4.4984 0.8695 0.2586 C 0 0 0 0 0 0 -4.2260 1.7837 1.3025 O 0 0 0 0 0 0 -2.1519 0.6815 -0.4392 N 0 0 0 0 0 0 -1.6722 -0.5650 -0.4872 C 0 0 0 0 0 0 -2.3141 -1.5087 -0.9514 O 0 0 0 0 0 0 -0.2623 -0.7843 0.0855 C 0 0 1 0 0 0 0.5535 -1.8395 -0.7114 C 0 0 1 0 0 0 1.9782 -1.8900 -0.1557 C 0 0 2 0 0 0 2.6059 -0.4973 -0.1876 C 0 0 1 0 0 0 1.7263 0.4679 0.6379 C 0 0 2 0 0 0 0.4264 0.4714 0.0464 O 0 0 0 0 0 0 2.2406 1.9161 0.5998 C 0 0 0 0 0 0 1.5478 2.6981 1.5573 O 0 0 0 0 0 0 3.9007 -0.6635 0.3440 O 0 0 0 0 0 0 2.7408 -2.7805 -0.9442 O 0 0 0 0 0 0 0.0473 -3.1618 -0.5885 O 0 0 0 0 0 0 -3.4576 2.1442 -1.1603 H 0 0 0 0 0 0 -3.7760 0.5308 -1.7546 H 0 0 0 0 0 0 -5.5105 1.0428 -0.1098 H 0 0 0 0 0 0 -4.4613 -0.1567 0.6286 H 0 0 0 0 0 0 -4.8028 1.6003 2.0292 H 0 0 0 0 0 0 -1.5596 1.3752 -0.0000 H 0 0 0 0 0 0 -0.3702 -1.0966 1.1258 H 0 0 0 0 0 0 0.5674 -1.5618 -1.7676 H 0 0 0 0 0 0 1.9543 -2.2634 0.8710 H 0 0 0 0 0 0 2.6873 -0.1443 -1.2172 H 0 0 0 0 0 0 1.6678 0.1264 1.6736 H 0 0 0 0 0 0 3.3034 1.9389 0.8462 H 0 0 0 0 0 0 2.1304 2.3450 -0.3968 H 0 0 0 0 0 0 1.9048 3.5733 1.5517 H 0 0 0 0 0 0 4.1994 -1.4887 -0.0274 H 0 0 0 0 0 0 2.1685 -3.5325 -1.0617 H 0 0 0 0 0 0 -0.8761 -3.1260 -0.8241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 M END > gpb_clustered_3D_MM.sdf > ZINC04134458 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_12_5_8_24 > 8_R_17_7_9_25 > 9_S_16_8_10_26 > 10_R_15_9_11_27 > 11_R_12_10_13_28 > 17.0971 > 0.000118383 > 1 $$$$ ZINC04134452 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -4.0886 0.9942 -1.0600 C 0 0 0 0 0 0 -3.5722 -0.2164 0.1859 S 0 0 0 0 0 0 -4.2114 -1.5005 -0.1237 O 0 0 0 0 0 0 -3.6727 0.3951 1.5176 O 0 0 0 0 0 0 -1.9453 -0.3455 -0.2245 O 0 0 0 0 0 0 -1.0973 0.5848 0.4242 C 0 0 0 0 0 0 0.3104 0.4667 -0.1674 C 0 0 1 0 0 0 1.2470 1.5921 0.3195 C 0 0 1 0 0 0 2.6543 1.3462 -0.2242 C 0 0 2 0 0 0 3.1489 -0.0358 0.2136 C 0 0 1 0 0 0 2.1341 -1.1041 -0.2676 C 0 0 2 0 0 0 0.8477 -0.7845 0.2635 O 0 0 0 0 0 0 2.4419 -2.5124 0.2608 C 0 0 0 0 0 0 1.5727 -3.4243 -0.3730 O 0 0 0 0 0 0 4.4356 -0.1921 -0.3660 O 0 0 0 0 0 0 3.5381 2.3285 0.2754 O 0 0 0 0 0 0 0.8667 2.8558 -0.1755 O 0 0 0 0 0 0 -3.8700 0.5858 -2.0430 H 0 0 0 0 0 0 -5.1581 1.1511 -0.9467 H 0 0 0 0 0 0 -3.5521 1.9244 -0.8968 H 0 0 0 0 0 0 -1.0804 0.3970 1.4986 H 0 0 0 0 0 0 -1.4836 1.5940 0.2785 H 0 0 0 0 0 0 0.2464 0.4826 -1.2573 H 0 0 0 0 0 0 1.2640 1.6228 1.4106 H 0 0 0 0 0 0 2.6477 1.4008 -1.3156 H 0 0 0 0 0 0 3.2356 -0.0767 1.3014 H 0 0 0 0 0 0 2.0944 -1.1143 -1.3592 H 0 0 0 0 0 0 3.4676 -2.8019 0.0313 H 0 0 0 0 0 0 2.3189 -2.5645 1.3437 H 0 0 0 0 0 0 0.6881 -3.1031 -0.2470 H 0 0 0 0 0 0 4.7823 -1.0412 -0.1323 H 0 0 0 0 0 0 4.4051 1.9937 0.0712 H 0 0 0 0 0 0 1.6435 3.3956 -0.0630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 6 22 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 M END > gpb_clustered_3D_MM.sdf > ZINC04134452 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 7_S_12_8_6_23 > 8_S_17_9_7_24 > 9_S_16_8_10_25 > 10_R_15_9_11_26 > 11_R_12_10_13_27 > -35.635 > 6.25813e-05 > 1 $$$$ ZINC04134467 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 6.2174 0.0013 0.4505 C 0 0 0 0 0 0 4.9164 0.0582 -0.3613 C 0 0 0 0 0 0 3.6650 0.1799 0.5279 C 0 0 0 0 0 0 2.3606 0.1829 -0.2747 C 0 0 0 0 0 0 2.3212 0.6854 -1.3947 O 0 0 0 0 0 0 1.3030 -0.4054 0.3003 N 0 0 0 0 0 0 -0.0374 -0.2920 -0.2216 C 0 0 1 0 0 0 -0.8379 -1.5380 0.2049 C 0 0 1 0 0 0 -2.2727 -1.3469 -0.2943 C 0 0 2 0 0 0 -2.8513 -0.0678 0.3104 C 0 0 1 0 0 0 -1.9527 1.1249 -0.0969 C 0 0 2 0 0 0 -0.6229 0.8384 0.3544 O 0 0 0 0 0 0 -2.3915 2.4419 0.5653 C 0 0 0 0 0 0 -1.7681 3.5414 -0.0737 O 0 0 0 0 0 0 -4.1624 0.0205 -0.1987 O 0 0 0 0 0 0 -3.0413 -2.4598 0.1172 O 0 0 0 0 0 0 -0.3355 -2.7194 -0.3899 O 0 0 0 0 0 0 6.3453 0.9001 1.0547 H 0 0 0 0 0 0 6.2315 -0.8593 1.1198 H 0 0 0 0 0 0 7.0822 -0.0783 -0.2090 H 0 0 0 0 0 0 4.8398 -0.8334 -0.9854 H 0 0 0 0 0 0 4.9612 0.9051 -1.0486 H 0 0 0 0 0 0 3.7079 1.1062 1.1019 H 0 0 0 0 0 0 3.6489 -0.6383 1.2484 H 0 0 0 0 0 0 1.4019 -0.7922 1.2250 H 0 0 0 0 0 0 -0.0017 -0.1784 -1.3102 H 0 0 0 0 0 0 -0.8096 -1.6251 1.2933 H 0 0 0 0 0 0 -2.2833 -1.2918 -1.3856 H 0 0 0 0 0 0 -2.8965 -0.1504 1.3978 H 0 0 0 0 0 0 -1.9622 1.2403 -1.1829 H 0 0 0 0 0 0 -3.4711 2.5654 0.4663 H 0 0 0 0 0 0 -2.1632 2.4383 1.6316 H 0 0 0 0 0 0 -2.0469 4.3400 0.3470 H 0 0 0 0 0 0 -4.4877 -0.8743 -0.1691 H 0 0 0 0 0 0 -2.4914 -3.2130 -0.0737 H 0 0 0 0 0 0 0.6015 -2.6172 -0.4896 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 M END > gpb_clustered_3D_MM.sdf > ZINC04134467 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_12_6_8_26 > 8_R_17_7_9_27 > 9_S_16_8_10_28 > 10_R_15_9_11_29 > 11_R_12_10_13_30 > 4.80367 > 8.17299e-05 > 1 $$$$ ZINC04134454 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 4.0239 0.9722 1.1052 C 0 0 0 0 0 0 3.6102 -0.1023 -0.2959 S 0 0 0 0 0 0 4.2932 -1.3873 -0.1090 O 0 0 0 0 0 0 3.7347 0.6633 -1.5433 O 0 0 0 0 0 0 1.9794 -0.3431 0.0189 O 0 0 0 0 0 0 1.1377 0.6738 -0.4943 C 0 0 0 0 0 0 -0.2527 0.4989 0.1064 C 0 0 1 0 0 0 -1.2315 1.5786 -0.4270 C 0 0 1 0 0 0 -2.6434 1.3195 0.0983 C 0 0 2 0 0 0 -3.0786 -0.0913 -0.3089 C 0 0 1 0 0 0 -2.0610 -1.1214 0.2447 C 0 0 2 0 0 0 -0.7485 -0.7753 -0.2490 O 0 0 0 0 0 0 -2.3269 -2.5683 -0.2036 C 0 0 0 0 0 0 -1.4150 -3.4767 0.4092 O 0 0 0 0 0 0 -4.4112 -0.3177 0.1582 O 0 0 0 0 0 0 -3.5569 2.2783 -0.4314 O 0 0 0 0 0 0 -0.8154 2.8910 -0.0673 O 0 0 0 0 0 0 -0.1379 0.5564 1.5114 O 0 0 0 0 0 0 3.7935 0.4411 2.0248 H 0 0 0 0 0 0 5.0877 1.1887 1.0540 H 0 0 0 0 0 0 3.4510 1.8927 1.0360 H 0 0 0 0 0 0 1.0833 0.5924 -1.5806 H 0 0 0 0 0 0 1.5237 1.6659 -0.2576 H 0 0 0 0 0 0 -1.2460 1.5153 -1.5166 H 0 0 0 0 0 0 -2.6494 1.3995 1.1876 H 0 0 0 0 0 0 -3.0841 -0.1585 -1.3986 H 0 0 0 0 0 0 -2.0635 -1.0901 1.3358 H 0 0 0 0 0 0 -3.3421 -2.8662 0.0597 H 0 0 0 0 0 0 -2.2383 -2.6473 -1.2880 H 0 0 0 0 0 0 -1.5019 -4.3472 -0.0034 H 0 0 0 0 0 0 -4.7401 -1.1497 -0.2092 H 0 0 0 0 0 0 -4.4357 1.9793 -0.1431 H 0 0 0 0 0 0 -1.5971 3.4489 -0.2117 H 0 0 0 0 0 0 0.5075 -0.1265 1.7429 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 6 23 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 M END > gpb_clustered_3D_MM.sdf > ZINC04134454 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 7_S_12_18_8_6 > 8_R_17_7_9_24 > 9_S_16_8_10_25 > 10_R_15_9_11_26 > 11_R_12_10_13_27 > -54.5085 > 0.000111601 > 1 $$$$ ZINC04134471 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -4.8864 -0.0885 0.9289 C 0 0 0 0 0 0 -3.6056 0.5162 0.9947 O 0 0 0 0 0 0 -2.6229 0.0396 0.2306 C 0 0 0 0 0 0 -2.7326 -0.9103 -0.5470 O 0 0 0 0 0 0 -1.4872 0.7868 0.4691 N 0 0 0 0 0 0 -0.1754 0.5563 -0.0923 C 0 0 1 0 0 0 0.7847 1.4381 0.7728 C 0 0 1 0 0 0 2.2527 1.1638 0.4201 C 0 0 2 0 0 0 2.5409 -0.3233 0.6563 C 0 0 1 0 0 0 1.5266 -1.1928 -0.1303 C 0 0 2 0 0 0 0.1878 -0.7773 0.1914 O 0 0 0 0 0 0 1.5851 -2.6731 0.2687 C 0 0 0 0 0 0 0.7254 -3.3919 -0.5913 O 0 0 0 0 0 0 3.8778 -0.5514 0.2461 O 0 0 0 0 0 0 3.0755 1.9091 1.2976 O 0 0 0 0 0 0 0.5293 2.8266 0.7348 O 0 0 0 0 0 0 -0.0884 0.7813 -1.6530 C 0 0 0 0 0 0 0.7085 1.5457 -2.1837 O 0 0 0 0 0 0 -0.8946 0.0203 -2.3823 N 0 0 0 0 0 0 -5.2963 -0.0203 -0.0796 H 0 0 0 0 0 0 -4.8339 -1.1406 1.2122 H 0 0 0 0 0 0 -5.5715 0.4149 1.6106 H 0 0 0 0 0 0 -1.5450 1.4932 1.1862 H 0 0 0 0 0 0 0.6384 1.1391 1.8132 H 0 0 0 0 0 0 2.5040 1.4563 -0.5983 H 0 0 0 0 0 0 2.4554 -0.5521 1.7208 H 0 0 0 0 0 0 1.7224 -1.1091 -1.2007 H 0 0 0 0 0 0 2.5986 -3.0631 0.1633 H 0 0 0 0 0 0 1.2852 -2.8163 1.3077 H 0 0 0 0 0 0 -0.1335 -2.9925 -0.5294 H 0 0 0 0 0 0 3.9374 -0.4254 -0.6917 H 0 0 0 0 0 0 3.9260 1.4836 1.2769 H 0 0 0 0 0 0 1.3522 3.2255 1.0001 H 0 0 0 0 0 0 -1.5726 -0.5570 -1.8813 H 0 0 0 0 0 0 -0.8935 0.0983 -3.3841 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > gpb_clustered_3D_MM.sdf > ZINC04134471 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 6_S_11_5_17_7 > 7_R_16_6_8_24 > 8_S_15_7_9_25 > 9_R_14_8_10_26 > 10_R_11_9_12_27 > -37.4956 > 0.000103415 > 1 $$$$ ZINC03833799 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 3.0688 -1.8974 -0.5446 C 0 0 0 0 0 0 2.4918 -0.4742 -0.6060 C 0 0 2 0 0 0 3.3171 0.5384 0.2191 C 0 0 2 0 0 0 2.6263 1.9010 0.1709 C 0 0 1 0 0 0 1.1974 1.7895 0.7086 C 0 0 2 0 0 0 0.4438 0.6919 -0.0920 C 0 0 1 0 0 0 1.1867 -0.5310 -0.0303 O 0 0 0 0 0 0 -0.9624 0.4030 0.4557 C 0 0 0 0 0 0 -1.6506 1.3055 0.9309 O 0 0 0 0 0 0 -1.3784 -0.8636 0.3792 N 0 0 0 0 0 0 -2.7162 -1.3277 0.7276 C 0 0 0 0 0 0 -3.6319 -1.3724 -0.5049 C 0 0 0 0 0 0 -3.1041 -2.1810 -1.4241 F 0 0 0 0 0 0 -4.8246 -1.8468 -0.1500 F 0 0 0 0 0 0 -3.7881 -0.1575 -1.0292 F 0 0 0 0 0 0 0.6329 3.0855 0.5663 O 0 0 0 0 0 0 3.3381 2.8282 0.9639 O 0 0 0 0 0 0 4.6076 0.7565 -0.3034 O 0 0 0 0 0 0 2.3856 -2.7320 -1.4645 O 0 0 0 0 0 0 4.1255 -1.8790 -0.8167 H 0 0 0 0 0 0 3.0018 -2.3060 0.4643 H 0 0 0 0 0 0 2.4299 -0.1479 -1.6463 H 0 0 0 0 0 0 3.4054 0.1982 1.2524 H 0 0 0 0 0 0 2.5993 2.2675 -0.8582 H 0 0 0 0 0 0 1.2091 1.5214 1.7673 H 0 0 0 0 0 0 0.3390 0.9915 -1.1364 H 0 0 0 0 0 0 -0.7323 -1.5190 -0.0420 H 0 0 0 0 0 0 -2.6322 -2.3262 1.1561 H 0 0 0 0 0 0 -3.1609 -0.6973 1.4997 H 0 0 0 0 0 0 -0.2909 3.0143 0.7914 H 0 0 0 0 0 0 2.7354 3.5587 1.0642 H 0 0 0 0 0 0 4.8691 1.5959 0.0645 H 0 0 0 0 0 0 2.8276 -3.5670 -1.5025 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > gpb_clustered_3D_MM.sdf > ZINC03833799 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_7_3_1_22 > 3_R_18_4_2_23 > 4_S_17_5_3_24 > 5_R_16_6_4_25 > 6_R_7_8_5_26 > 10.0227 > 6.38327e-05 > 1 $$$$ ZINC04134463 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 6.1045 0.5320 1.0135 C 0 0 0 0 0 0 5.0028 0.5068 -0.0351 C 0 0 0 0 0 0 4.9260 1.3982 -0.8758 O 0 0 0 0 0 0 4.1398 -0.5101 0.0210 N 0 0 0 0 0 0 2.9919 -0.6771 -0.8588 C 0 0 0 0 0 0 1.7253 -0.6788 -0.0092 C 0 0 0 0 0 0 1.6952 -1.3346 1.0311 O 0 0 0 0 0 0 0.7076 0.0772 -0.4398 N 0 0 0 0 0 0 -0.6014 0.0474 0.1632 C 0 0 1 0 0 0 -1.2879 1.4076 -0.0746 C 0 0 1 0 0 0 -2.7045 1.3054 0.4988 C 0 0 2 0 0 0 -3.4500 0.1638 -0.1920 C 0 0 1 0 0 0 -2.6608 -1.1490 0.0282 C 0 0 2 0 0 0 -1.3376 -0.9482 -0.4836 O 0 0 0 0 0 0 -3.2745 -2.3365 -0.7325 C 0 0 0 0 0 0 -2.7246 -3.5542 -0.2624 O 0 0 0 0 0 0 -4.7307 0.1499 0.3956 O 0 0 0 0 0 0 -3.3750 2.5266 0.2585 O 0 0 0 0 0 0 -0.6350 2.4613 0.6084 O 0 0 0 0 0 0 5.6786 0.5831 2.0154 H 0 0 0 0 0 0 6.7244 -0.3614 0.9388 H 0 0 0 0 0 0 6.7446 1.4031 0.8705 H 0 0 0 0 0 0 4.1936 -1.1621 0.7907 H 0 0 0 0 0 0 3.0734 -1.6379 -1.3674 H 0 0 0 0 0 0 2.9431 0.0904 -1.6334 H 0 0 0 0 0 0 0.8069 0.5840 -1.3051 H 0 0 0 0 0 0 -0.5113 -0.1867 1.2292 H 0 0 0 0 0 0 -1.3134 1.6134 -1.1469 H 0 0 0 0 0 0 -2.6578 1.1327 1.5768 H 0 0 0 0 0 0 -3.5499 0.3686 -1.2595 H 0 0 0 0 0 0 -2.6182 -1.3803 1.0947 H 0 0 0 0 0 0 -4.3521 -2.3678 -0.5635 H 0 0 0 0 0 0 -3.1190 -2.2353 -1.8072 H 0 0 0 0 0 0 -3.1251 -4.2717 -0.7287 H 0 0 0 0 0 0 -4.9617 1.0704 0.4792 H 0 0 0 0 0 0 -2.7421 3.1971 0.4952 H 0 0 0 0 0 0 0.3002 2.3414 0.5147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 M END > gpb_clustered_3D_MM.sdf > ZINC04134463 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 9_R_14_8_10_27 > 10_R_19_9_11_28 > 11_S_18_10_12_29 > 12_R_17_11_13_30 > 13_R_14_12_15_31 > -34.7499 > 8.48241e-05 > 1 $$$$ ZINC04134450 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -3.3588 0.4059 0.6087 C 0 0 0 0 0 0 -2.3355 0.8163 -0.4672 C 0 0 0 0 0 0 -0.9645 0.4830 -0.0874 N 0 0 0 0 0 0 -0.4227 -0.7400 -0.1228 C 0 0 0 0 0 0 -1.0544 -1.7399 -0.4631 O 0 0 0 0 0 0 1.0521 -0.8462 0.2952 C 0 0 1 0 0 0 1.8499 -1.8773 -0.5494 C 0 0 1 0 0 0 3.3262 -1.8074 -0.1509 C 0 0 2 0 0 0 3.8462 -0.3774 -0.2959 C 0 0 1 0 0 0 2.9900 0.5614 0.5830 C 0 0 2 0 0 0 1.6389 0.4509 0.1357 O 0 0 0 0 0 0 3.3891 2.0383 0.4355 C 0 0 0 0 0 0 2.7069 2.8190 1.4024 O 0 0 0 0 0 0 5.1964 -0.4302 0.1041 O 0 0 0 0 0 0 4.0637 -2.6734 -0.9885 O 0 0 0 0 0 0 1.4555 -3.2232 -0.3224 O 0 0 0 0 0 0 -4.7989 0.8025 0.2524 C 0 0 0 0 0 0 -5.1732 0.2198 -0.8858 F 0 0 0 0 0 0 -5.6189 0.4126 1.2269 F 0 0 0 0 0 0 -4.8893 2.1255 0.1192 F 0 0 0 0 0 0 -3.3208 -0.6733 0.7609 H 0 0 0 0 0 0 -3.0920 0.8619 1.5623 H 0 0 0 0 0 0 -2.3913 1.8913 -0.6407 H 0 0 0 0 0 0 -2.5795 0.3371 -1.4173 H 0 0 0 0 0 0 -0.3291 1.2276 0.1769 H 0 0 0 0 0 0 1.0801 -1.1208 1.3512 H 0 0 0 0 0 0 1.7307 -1.6459 -1.6101 H 0 0 0 0 0 0 3.4390 -2.1403 0.8838 H 0 0 0 0 0 0 3.7971 -0.0636 -1.3402 H 0 0 0 0 0 0 3.0645 0.2642 1.6312 H 0 0 0 0 0 0 4.4622 2.1487 0.6000 H 0 0 0 0 0 0 3.1770 2.4044 -0.5698 H 0 0 0 0 0 0 3.0451 3.7016 1.3717 H 0 0 0 0 0 0 5.5189 -1.2448 -0.2710 H 0 0 0 0 0 0 3.5433 -3.4705 -1.0150 H 0 0 0 0 0 0 0.5132 -3.2655 -0.4618 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 M END > gpb_clustered_3D_MM.sdf > ZINC04134450 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 6_R_11_4_7_26 > 7_R_16_6_8_27 > 8_S_15_7_9_28 > 9_R_14_8_10_29 > 10_R_11_9_12_30 > 22.9205 > 9.96348e-05 > 1 $$$$ fmcs-1.0/sample_files/h1.sdf000644 000770 000024 00000156265 11757300706 016217 0ustar00dalkestaff000000 000000 CHEMBL589390 SciTegic04101215342D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 8 1 0 14 15 1 0 15 5 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 18 1 0 M END > CHEMBL589390 > CN1CCc2c(C1)c3cc(C)ccc3n2CCc4ccc(C)nc4 > Histamine H1 $$$$ CHEMBL1783966 SciTegic04101215342D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 9 2 0 15 16 1 0 16 6 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 M END > CHEMBL1783966 > COc1ccc2c(c1)c3CN(C)CCc3n2CCc4ccncc4 > Histamine H1 $$$$ CHEMBL1783965 SciTegic04101215342D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 8 1 0 14 15 1 0 15 5 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 M END > CHEMBL1783965 > CN1CCc2c(C1)c3cc(C)ccc3n2CCc4ccncc4 > Histamine H1 $$$$ CHEMBL1783971 SciTegic04101215342D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 5 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 10 23 1 0 23 24 3 0 M END > CHEMBL1783971 > CN1CCc2c(C1)c3cc(ccc3n2CCc4ccccn4)C#N > Histamine H1 $$$$ CHEMBL589150 SciTegic04101215342D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 10 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 21 22 1 0 22 23 2 0 23 9 1 0 23 17 1 0 6 24 1 0 24 25 2 0 25 3 1 0 M END > CHEMBL589150 > COc1ccc(CCn2c3CCN(C)Cc3c4cc(F)ccc24)cc1 > Histamine H1 $$$$ CHEMBL1783972 SciTegic04101215342D 28 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 5 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 10 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 M END > CHEMBL1783972 > CN1CCc2c(C1)c3cc(ccc3n2CCc4ccccn4)c5cccnc5 > Histamine H1 $$$$ CHEMBL1783974 SciTegic04101215342D 29 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 2 0 20 14 1 0 20 21 1 0 21 11 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 M END > CHEMBL1783974 > CN1CCC(CC1)N2CCc3c(C2)c4cc(C)ccc4n3CCc5cccnc5 > Histamine H1 $$$$ CHEMBL1783961 SciTegic04101215342D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 8 1 0 14 15 1 0 15 5 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 M END > CHEMBL1783961 > CN1CCc2c(C1)c3cc(F)ccc3n2CCc4cccnc4 > Histamine H1 $$$$ CHEMBL1783958 SciTegic04101215342D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 5 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 10 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > CHEMBL1783958 > CN1CCc2c(C1)c3cc(ccc3n2CCc4ccccn4)C(F)(F)F > Histamine H1 $$$$ CHEMBL1783969 SciTegic04101215342D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 5 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 10 23 1 0 23 24 2 0 23 25 1 0 M END > CHEMBL1783969 > CN1CCc2c(C1)c3cc(ccc3n2CCc4ccncc4)C(=O)O > Histamine H1 $$$$ CHEMBL591803 SciTegic04101215342D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 8 1 0 14 15 1 0 15 5 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > CHEMBL591803 > CN1CCc2c(C1)c3cc(F)ccc3n2CCc4ccc(cc4)C(F)(F)F > Histamine H1 $$$$ CHEMBL605081 SciTegic04101215342D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 8 1 0 14 15 1 0 15 5 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 18 1 0 M END > CHEMBL605081 > CN1CCc2c(C1)c3cc(C)ccc3n2CCc4ccc(C)cc4 > Histamine H1 $$$$ CHEMBL605405 SciTegic04101215342D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 8 1 0 14 15 1 0 15 5 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 M END > CHEMBL605405 > CN1CCc2c(C1)c3cc(C)ccc3n2\C=C/c4ccccc4 > Histamine H1 $$$$ CHEMBL1783953 SciTegic04101215342D 22 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 5 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 M END > CHEMBL1783953 > CN1CCc2c(C1)c3ccccc3n2CCc4ccccn4 > Histamine H1 $$$$ CHEMBL1783968 SciTegic04101215342D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 5 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 10 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > CHEMBL1783968 > CN1CCc2c(C1)c3cc(ccc3n2CCc4ccncc4)C(F)(F)F > Histamine H1 $$$$ CHEMBL1783975 SciTegic04101215342D 29 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 2 0 20 14 1 0 20 21 1 0 21 11 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 M END > CHEMBL1783975 > CN1CCC(CC1)N2CCc3c(C2)c4cc(C)ccc4n3CCc5ccncc5 > Histamine H1 $$$$ CHEMBL1783964 SciTegic04101215342D 22 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 5 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 M END > CHEMBL1783964 > CN1CCc2c(C1)c3ccccc3n2CCc4ccncc4 > Histamine H1 $$$$ CHEMBL1783963 SciTegic04101215342D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 8 1 0 14 15 1 0 15 5 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 18 1 0 M END > CHEMBL1783963 > CN1CCc2c(C1)c3cc(F)ccc3n2CCc4ccc(C)nc4 > Histamine H1 $$$$ CHEMBL592752 SciTegic04101215342D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 8 1 0 14 15 1 0 15 5 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 M END > CHEMBL592752 > CN1CCc2c(C1)c3cc(C)ccc3n2CCc4ccccc4 > Histamine H1 $$$$ CHEMBL1783967 SciTegic04101215342D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 8 1 0 14 15 1 0 15 5 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 M END > CHEMBL1783967 > CN1CCc2c(C1)c3cc(F)ccc3n2CCc4ccncc4 > Histamine H1 $$$$ CHEMBL589148 SciTegic04101215342D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 8 1 0 14 15 1 0 15 5 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 M END > CHEMBL589148 > CN1CCc2c(C1)c3cc(F)ccc3n2CCc4ccccc4 > Histamine H1 $$$$ CHEMBL1783973 SciTegic04101215342D 29 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 2 0 20 14 1 0 20 21 1 0 21 11 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 M END > CHEMBL1783973 > CN1CCC(CC1)N2CCc3c(C2)c4cc(C)ccc4n3CCc5ccccn5 > Histamine H1 $$$$ CHEMBL1783954 SciTegic04101215342D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 8 1 0 14 15 1 0 15 5 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 M END > CHEMBL1783954 > CN1CCc2c(C1)c3cc(C)ccc3n2CCc4ccccn4 > Histamine H1 $$$$ CHEMBL1783956 SciTegic04101215342D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 8 1 0 14 15 1 0 15 5 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 M END > CHEMBL1783956 > CN1CCc2c(C1)c3cc(F)ccc3n2CCc4ccccn4 > Histamine H1 $$$$ CHEMBL1783957 SciTegic04101215342D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 8 1 0 14 15 1 0 15 5 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 M END > CHEMBL1783957 > CN1CCc2c(C1)c3cc(Br)ccc3n2CCc4ccccn4 > Histamine H1 $$$$ CHEMBL592753 SciTegic04101215342D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 8 1 0 14 15 1 0 15 5 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 18 1 0 M END > CHEMBL592753 > CN1CCc2c(C1)c3cc(C)ccc3n2CCc4ccc(F)cc4 > Histamine H1 $$$$ CHEMBL606036 SciTegic04101215342D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 8 1 0 14 15 1 0 15 5 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > CHEMBL606036 > CN1CCc2c(C1)c3cc(C)ccc3n2CCc4ccc(cc4)C(F)(F)F > Histamine H1 $$$$ CHEMBL1783959 SciTegic04101215342D 22 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 5 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 M END > CHEMBL1783959 > CN1CCc2c(C1)c3ccccc3n2CCc4cccnc4 > Histamine H1 $$$$ CHEMBL1783960 SciTegic04101215342D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 8 1 0 14 15 1 0 15 5 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 M END > CHEMBL1783960 > CN1CCc2c(C1)c3cc(C)ccc3n2CCc4cccnc4 > Histamine H1 $$$$ CHEMBL599913 SciTegic04101215342D 22 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 5 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 M END > CHEMBL599913 > CN1CCc2c(C1)c3ccccc3n2\C=C/c4ccccc4 > Histamine H1 $$$$ CHEMBL1783955 SciTegic04101215342D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 9 2 0 15 16 1 0 16 6 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 M END > CHEMBL1783955 > COc1ccc2c(c1)c3CN(C)CCc3n2CCc4ccccn4 > Histamine H1 $$$$ CHEMBL1783962 SciTegic04101215342D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 5 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 10 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > CHEMBL1783962 > CN1CCc2c(C1)c3cc(ccc3n2CCc4cccnc4)C(F)(F)F > Histamine H1 $$$$ CHEMBL589388 SciTegic04101215342D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 5 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 10 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > CHEMBL589388 > CN1CCc2c(C1)c3cc(ccc3n2CCc4ccccc4)C(F)(F)F > Histamine H1 $$$$ CHEMBL1783970 SciTegic04101215342D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 8 1 0 14 15 1 0 15 5 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 M END > CHEMBL1783970 > CN1CCc2c(C1)c3cc(C)ccc3n2CCc4cnccn4 > Histamine H1 $$$$ CHEMBL603049 SciTegic04101215342D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 8 1 0 14 15 1 0 15 5 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 18 1 0 M END > CHEMBL603049 > CN1CCc2c(C1)c3cc(F)ccc3n2CCc4ccc(C)cc4 > Histamine H1 $$$$ CHEMBL589147 SciTegic04101215342D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 10 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 21 22 1 0 22 23 2 0 23 9 1 0 23 17 1 0 6 24 1 0 24 25 2 0 25 3 1 0 M END > CHEMBL589147 > COc1ccc(CCn2c3CCN(C)Cc3c4cc(C)ccc24)cc1 > Histamine H1 $$$$ CHEMBL589389 SciTegic04101215342D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 9 2 0 15 16 1 0 16 6 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 M END > CHEMBL589389 > COc1ccc2c(c1)c3CN(C)CCc3n2CCc4ccccc4 > Histamine H1 $$$$ fmcs-1.0/sample_files/mmp3.sdf000644 000770 000024 00000505043 11757300706 016553 0ustar00dalkestaff000000 000000 CHEMBL150745 SciTegic04131216362D 23 24 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 14 1 0 19 20 1 1 20 21 2 0 20 22 1 0 22 23 1 0 M END > CHEMBL150745 > CCCOc1ccc(cc1)S(=O)(=O)N2CC(=C)C[C@@H]2C(=O)NO > MMP3 $$$$ CHEMBL147004 SciTegic04131216362D 28 30 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 14 1 0 18 19 1 1 19 20 2 0 19 21 1 0 21 22 1 0 16 23 1 1 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 23 1 0 M END > CHEMBL147004 > CCCOc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)N3CCOCC3 > MMP3 $$$$ CHEMBL423572 SciTegic04131216362D 33 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 15 1 0 19 20 1 1 20 21 2 0 20 22 1 0 22 23 1 0 17 24 1 1 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 2 0 33 28 1 0 M END > CHEMBL423572 > CCCCOc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)NS(=O)(=O)c3cn(C)cn3 > MMP3 $$$$ CHEMBL344999 SciTegic04131216362D 29 31 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 15 1 0 19 20 1 1 20 21 2 0 20 22 1 0 22 23 1 0 17 24 1 1 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 24 1 0 M END > CHEMBL344999 > CCCCOc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)N3CCOCC3 > MMP3 $$$$ CHEMBL423015 SciTegic04131216362D 32 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 15 1 0 19 20 1 1 20 21 2 0 20 22 1 0 22 23 1 0 17 24 1 1 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 31 24 1 0 31 32 2 0 M END > CHEMBL423015 > CCCCOc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)N3C(=O)NC(C)(C)C3=O > MMP3 $$$$ CHEMBL422848 SciTegic04131216362D 30 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 3 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 16 24 1 0 24 25 2 0 25 13 1 0 7 26 1 1 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 26 1 0 M END > CHEMBL422848 > ONC(=O)[C@H]1C[C@@H](CN1S(=O)(=O)c2ccc(Oc3ccccc3)cc2)N4CCCC4 > MMP3 $$$$ CHEMBL147903 SciTegic04131216362D 31 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 15 1 0 19 20 1 1 20 21 2 0 20 22 1 0 22 23 1 0 17 24 1 1 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 24 1 0 30 31 2 0 M END > CHEMBL147903 > CC(C)COc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)N3C(=O)CN(C)C3=O > MMP3 $$$$ CHEMBL421766 SciTegic04131216362D 31 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 3 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 16 24 1 0 24 25 2 0 25 13 1 0 7 26 1 1 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 26 1 0 M END > CHEMBL421766 > ONC(=O)[C@H]1C[C@@H](CN1S(=O)(=O)c2ccc(Oc3ccccc3)cc2)N4CCOCC4 > MMP3 $$$$ CHEMBL150655 SciTegic04131216362D 22 23 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 14 17 1 0 17 18 1 0 18 12 1 0 18 19 1 1 19 20 2 0 19 21 1 0 21 22 1 0 M END > CHEMBL150655 > COc1ccc(cc1)S(=O)(=O)N2C\C(=N/O)\C[C@@H]2C(=O)NO > MMP3 $$$$ CHEMBL358405 SciTegic04131216362D 24 25 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 15 1 0 20 21 1 1 21 22 2 0 21 23 1 0 23 24 1 0 M END > CHEMBL358405 > COCCOc1ccc(cc1)S(=O)(=O)N2CC(=C)C[C@@H]2C(=O)NO > MMP3 $$$$ CHEMBL357904 SciTegic04131216362D 25 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 6 5 1 1 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 6 1 0 9 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 17 20 1 0 20 21 2 0 21 14 1 0 8 22 1 1 22 23 2 0 22 24 1 0 24 25 1 0 M END > CHEMBL357904 > CNC(=O)N[C@H]1C[C@@H](N(C1)S(=O)(=O)c2ccc(OC)cc2)C(=O)NO > MMP3 $$$$ CHEMBL356471 SciTegic04131216362D 23 24 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 4 1 0 7 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 15 18 1 0 18 19 2 0 19 12 1 0 6 20 1 1 20 21 2 0 20 22 1 0 22 23 1 0 M END > CHEMBL356471 > CO\N=C/1\C[C@@H](N(C1)S(=O)(=O)c2ccc(OC)cc2)C(=O)NO > MMP3 $$$$ CHEMBL148213 SciTegic04131216362D 29 31 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 14 1 0 18 19 1 1 19 20 2 0 19 21 1 0 21 22 1 0 16 23 1 1 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 23 1 0 27 28 2 0 27 29 2 0 M END > CHEMBL148213 > CCCOc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)N3CCCS3(=O)=O > MMP3 $$$$ CHEMBL147738 SciTegic04131216362D 32 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 15 1 0 19 20 1 1 20 21 2 0 20 22 1 0 22 23 1 0 17 24 1 1 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 1 27 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 M END > CHEMBL147738 > CCCCOc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)NC(=O)[C@@H](O)CC(C)C > MMP3 $$$$ CHEMBL147494 SciTegic04131216362D 33 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 9 1 0 12 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 20 26 1 0 26 27 2 0 27 17 1 0 11 28 1 1 28 29 2 0 28 30 1 0 30 31 1 0 8 32 1 0 32 4 1 0 32 33 2 0 M END > CHEMBL147494 > CCCN1CC(=O)N([C@H]2C[C@@H](N(C2)S(=O)(=O)c3ccc(OCCOC)cc3)C(=O)NO)C1=O > MMP3 $$$$ CHEMBL424311 SciTegic04131216362D 24 25 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 8 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 16 19 1 0 19 20 2 0 20 13 1 0 7 21 1 1 21 22 2 0 21 23 1 0 23 24 1 0 M END > CHEMBL424311 > CCCN[C@H]1C[C@@H](N(C1)S(=O)(=O)c2ccc(OC)cc2)C(=O)NO > MMP3 $$$$ CHEMBL358064 SciTegic04131216362D 28 29 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 15 1 0 19 20 1 1 20 21 2 0 20 22 1 0 22 23 1 0 17 24 1 1 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 M END > CHEMBL358064 > CCCCOc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)NS(=O)(=O)C > MMP3 $$$$ CHEMBL357796 SciTegic04131216362D 26 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 15 1 0 19 20 1 1 20 21 2 0 20 22 1 0 22 23 1 0 17 24 1 0 24 25 1 0 25 26 1 0 M END > CHEMBL357796 > COCCOc1ccc(cc1)S(=O)(=O)N2CC(C[C@@H]2C(=O)NO)NOC > MMP3 $$$$ CHEMBL151133 SciTegic04131216362D 29 30 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 17 24 1 0 24 25 1 0 25 15 1 0 25 26 1 1 26 27 2 0 26 28 1 0 28 29 1 0 M END > CHEMBL151133 > CCCCOc1ccc(cc1)S(=O)(=O)N2C\C(=N/OC(C)(C)C)\C[C@@H]2C(=O)NO > MMP3 $$$$ CHEMBL151591 SciTegic04131216362D 23 24 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 4 1 0 7 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 15 18 1 0 18 19 2 0 19 12 1 0 6 20 1 1 20 21 2 0 20 22 1 0 22 23 1 0 M END > CHEMBL151591 > CONC1C[C@@H](N(C1)S(=O)(=O)c2ccc(OC)cc2)C(=O)NO > MMP3 $$$$ CHEMBL149977 SciTegic04131216362D 26 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 17 21 1 0 21 22 1 0 22 15 1 0 22 23 1 1 23 24 2 0 23 25 1 0 25 26 1 0 M END > CHEMBL149977 > CCCCOc1ccc(cc1)S(=O)(=O)N2C\C(=N/OC)\C[C@@H]2C(=O)NO > MMP3 $$$$ CHEMBL358061 SciTegic04131216362D 28 30 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 14 1 0 18 19 1 1 19 20 2 0 19 21 1 0 21 22 1 0 16 23 1 1 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 23 1 0 M END > CHEMBL358061 > CCCOc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)N3CCCCC3 > MMP3 $$$$ CHEMBL343414 SciTegic04131216362D 33 36 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 7 6 1 1 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 7 1 0 10 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 18 26 1 0 26 27 2 0 27 15 1 0 9 28 1 1 28 29 2 0 28 30 1 0 30 31 1 0 6 32 1 0 32 2 1 0 32 33 2 0 M END > CHEMBL343414 > CN1CC(=O)N([C@H]2C[C@@H](N(C2)S(=O)(=O)c3ccc(Oc4ccncc4)cc3)C(=O)NO)C1=O > MMP3 $$$$ CHEMBL146951 SciTegic04131216362D 32 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 15 1 0 19 20 1 1 20 21 2 0 20 22 1 0 22 23 1 0 17 24 1 1 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 28 31 1 0 31 24 1 0 31 32 2 0 M END > CHEMBL146951 > CCCCOc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)N3C(=O)NC(SC)C3=O > MMP3 $$$$ CHEMBL357871 SciTegic04131216362D 24 25 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 17 19 1 0 19 20 1 0 20 15 1 0 20 21 1 1 21 22 2 0 21 23 1 0 23 24 1 0 M END > CHEMBL357871 > CCCCOc1ccc(cc1)S(=O)(=O)N2C[C@@H](N)C[C@@H]2C(=O)NO > MMP3 $$$$ CHEMBL343855 SciTegic04131216362D 33 36 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 7 6 1 1 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 7 1 0 10 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 18 26 1 0 26 27 2 0 27 15 1 0 9 28 1 1 28 29 2 0 28 30 1 0 30 31 1 0 6 32 1 0 32 2 1 0 32 33 2 0 M END > CHEMBL343855 > CN1CC(=O)N([C@H]2C[C@@H](N(C2)S(=O)(=O)c3ccc(Oc4ccccc4)cc3)C(=O)NO)C1=O > MMP3 $$$$ CHEMBL149431 SciTegic04131216362D 33 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 1 17 18 2 0 17 19 1 0 19 20 1 0 14 21 1 1 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 1 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 M END > CHEMBL149431 > COc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)NC(=O)[C@H](C)OCc3ccccc3 > MMP3 $$$$ CHEMBL356504 SciTegic04131216362D 33 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 15 1 0 19 20 1 1 20 21 2 0 20 22 1 0 22 23 1 0 17 24 1 1 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 28 32 1 0 32 24 1 0 32 33 2 0 M END > CHEMBL356504 > COCCOc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)N3C(=O)CN(CC=C)C3=O > MMP3 $$$$ CHEMBL147261 SciTegic04131216362D 31 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 15 1 0 19 20 1 1 20 21 2 0 20 22 1 0 22 23 1 0 17 24 1 1 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 24 1 0 30 31 2 0 M END > CHEMBL147261 > COCCOc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)N3C(=O)CN(C)C3=O > MMP3 $$$$ CHEMBL343653 SciTegic04131216362D 31 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 3 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 16 24 1 0 24 25 2 0 25 13 1 0 7 26 1 1 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 26 1 0 M END > CHEMBL343653 > ONC(=O)[C@H]1C[C@@H](CN1S(=O)(=O)c2ccc(Oc3ccccc3)cc2)N4CCCCC4 > MMP3 $$$$ CHEMBL148120 SciTegic04131216362D 36 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 8 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 16 19 1 0 19 20 2 0 20 13 1 0 7 21 1 1 21 22 2 0 21 23 1 0 23 24 1 0 4 25 1 0 25 26 2 0 25 27 1 0 27 28 1 1 27 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 M END > CHEMBL148120 > CCCN([C@H]1C[C@@H](N(C1)S(=O)(=O)c2ccc(OC)cc2)C(=O)NO)C(=O)[C@@H](O)CCc3ccccc3 > MMP3 $$$$ CHEMBL139609 SciTegic04131216362D 20 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 M END > CHEMBL139609 > COc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)NO > MMP3 $$$$ CHEMBL346624 SciTegic04131216362D 24 25 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 15 19 1 0 19 20 1 0 20 13 1 0 20 21 1 1 21 22 2 0 21 23 1 0 23 24 1 0 M END > CHEMBL346624 > CCOc1ccc(cc1)S(=O)(=O)N2C\C(=N/OC)\C[C@@H]2C(=O)NO > MMP3 $$$$ CHEMBL151331 SciTegic04131216362D 30 32 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 19 1 0 17 25 1 0 25 26 1 0 26 15 1 0 26 27 1 1 27 28 2 0 27 29 1 0 29 30 1 0 M END > CHEMBL151331 > CCCCOc1ccc(cc1)S(=O)(=O)N2C\C(=N/N3CCNCC3)\C[C@@H]2C(=O)NO > MMP3 $$$$ CHEMBL356520 SciTegic04131216362D 29 30 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 15 1 0 19 20 1 1 20 21 2 0 20 22 1 0 22 23 1 0 17 24 1 1 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 1 27 29 1 0 M END > CHEMBL356520 > CCCCOc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)NC(=O)[C@H](C)O > MMP3 $$$$ CHEMBL150027 SciTegic04131216362D 33 36 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 3 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 7 16 1 0 16 17 1 0 17 5 1 0 17 18 1 0 18 19 2 0 18 20 2 0 18 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 24 32 1 0 32 33 2 0 33 21 1 0 M END > CHEMBL150027 > ONC(=O)[C@H]1C\C(=N\Oc2ccccc2)\CN1S(=O)(=O)c3ccc(Oc4ccncc4)cc3 > MMP3 $$$$ CHEMBL151399 SciTegic04131216362D 21 22 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 12 1 0 17 18 1 1 18 19 2 0 18 20 1 0 20 21 1 0 M END > CHEMBL151399 > COc1ccc(cc1)S(=O)(=O)N2CC(=C)C[C@@H]2C(=O)NO > MMP3 $$$$ CHEMBL357934 SciTegic04131216362D 29 30 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 17 24 1 0 24 25 1 0 25 15 1 0 25 26 1 1 26 27 2 0 26 28 1 0 28 29 1 0 M END > CHEMBL357934 > CCCCOc1ccc(cc1)S(=O)(=O)N2C\C(=N/OCC(C)C)\C[C@@H]2C(=O)NO > MMP3 $$$$ CHEMBL144313 SciTegic04131216362D 31 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 3 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 18 1 0 16 25 1 0 25 26 2 0 26 13 1 0 7 27 1 1 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 27 1 0 M END > CHEMBL144313 > ONC(=O)[C@H]1C[C@@H](CN1S(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)N4CCCC4 > MMP3 $$$$ CHEMBL343911 SciTegic04131216362D 39 42 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 1 17 18 2 0 17 19 1 0 19 20 1 0 14 21 1 1 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 1 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 24 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 34 1 0 M END > CHEMBL343911 > COc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)NC(=O)[C@H](Cc3ccccc3)OCc4ccccc4 > MMP3 $$$$ CHEMBL343860 SciTegic04131216362D 29 31 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 13 1 0 17 18 1 1 18 19 2 0 18 20 1 0 20 21 1 0 15 22 1 1 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 22 1 0 28 29 2 0 M END > CHEMBL343860 > CCOc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)N3C(=O)CN(C)C3=O > MMP3 $$$$ CHEMBL434505 SciTegic04131216362D 33 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 15 1 0 19 20 1 1 20 21 2 0 20 22 1 0 22 23 1 0 17 24 1 1 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 28 32 1 0 32 24 1 0 32 33 2 0 M END > CHEMBL434505 > CCCCOc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)N3C(=O)CN(CC=C)C3=O > MMP3 $$$$ CHEMBL147005 SciTegic04131216362D 33 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 15 1 0 19 20 1 1 20 21 2 0 20 22 1 0 22 23 1 0 17 24 1 1 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 28 32 1 0 32 24 1 0 32 33 2 0 M END > CHEMBL147005 > CCCCOc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)N3C(=O)CN(CCC)C3=O > MMP3 $$$$ CHEMBL322412 SciTegic04131216362D 31 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 17 27 1 0 27 12 1 0 27 28 1 1 28 29 2 0 28 30 1 0 30 31 1 0 M END > CHEMBL322412 > COc1ccc(cc1)S(=O)(=O)N2CC(C)(C)C(COCc3ccccc3)[C@@H]2C(=O)NO > MMP3 $$$$ CHEMBL150077 SciTegic04131216362D 25 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 17 20 1 0 20 21 1 0 21 15 1 0 21 22 1 1 22 23 2 0 22 24 1 0 24 25 1 0 M END > CHEMBL150077 > CCCCOc1ccc(cc1)S(=O)(=O)N2C\C(=N/O)\C[C@@H]2C(=O)NO > MMP3 $$$$ CHEMBL151539 SciTegic04131216362D 25 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 16 20 1 0 20 21 1 0 21 14 1 0 21 22 1 1 22 23 2 0 22 24 1 0 24 25 1 0 M END > CHEMBL151539 > CCCOc1ccc(cc1)S(=O)(=O)N2C\C(=N/OC)\C[C@@H]2C(=O)NO > MMP3 $$$$ CHEMBL357728 SciTegic04131216362D 31 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 7 1 0 10 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 18 26 1 0 26 27 2 0 27 15 1 0 9 28 1 1 28 29 2 0 28 30 1 0 30 31 1 0 M END > CHEMBL357728 > CC(C)(C)O\N=C/1\C[C@@H](N(C1)S(=O)(=O)c2ccc(Oc3ccncc3)cc2)C(=O)NO > MMP3 $$$$ CHEMBL420657 SciTegic04131216362D 32 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 17 18 1 0 18 19 1 1 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 17 28 1 0 28 12 1 0 28 29 1 1 29 30 2 0 29 31 1 0 31 32 1 0 M END > CHEMBL420657 > COc1ccc(cc1)S(=O)(=O)N2CC(C)(C)C([C@H](O)CSc3ccccc3)[C@@H]2C(=O)NO > MMP3 $$$$ CHEMBL147910 SciTegic04131216362D 32 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 13 1 0 16 18 1 0 18 19 2 0 18 20 2 0 18 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 2 0 28 21 1 0 15 29 1 1 29 30 2 0 29 31 1 0 31 32 1 0 M END > CHEMBL147910 > COc1ccc(cc1)S(=O)(=O)N[C@H]2C[C@@H](N(C2)S(=O)(=O)c3ccc(OC)cc3)C(=O)NO > MMP3 $$$$ CHEMBL147107 SciTegic04131216362D 27 29 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 14 1 0 18 19 1 1 19 20 2 0 19 21 1 0 21 22 1 0 16 23 1 1 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 23 1 0 M END > CHEMBL147107 > CCCOc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)N3CCCC3 > MMP3 $$$$ CHEMBL342102 SciTegic04131216362D 31 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 15 1 0 19 20 1 1 20 21 2 0 20 22 1 0 22 23 1 0 17 24 1 1 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 24 1 0 30 31 2 0 M END > CHEMBL342102 > CCCCOc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)N3C(=O)CN(C)C3=O > MMP3 $$$$ CHEMBL150342 SciTegic04131216362D 30 32 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 19 1 0 17 25 1 0 25 26 1 0 26 15 1 0 26 27 1 1 27 28 2 0 27 29 1 0 29 30 1 0 M END > CHEMBL150342 > CCCCOc1ccc(cc1)S(=O)(=O)N2C\C(=N/N3CCOCC3)\C[C@@H]2C(=O)NO > MMP3 $$$$ CHEMBL151718 SciTegic04131216362D 26 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 14 21 1 0 21 22 1 0 22 12 1 0 22 23 1 1 23 24 2 0 23 25 1 0 25 26 1 0 M END > CHEMBL151718 > COc1ccc(cc1)S(=O)(=O)N2C\C(=N/OC(C)(C)C)\C[C@@H]2C(=O)NO > MMP3 $$$$ CHEMBL440355 SciTegic04131216362D 27 28 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 17 22 1 0 22 23 1 0 23 15 1 0 23 24 1 1 24 25 2 0 24 26 1 0 26 27 1 0 M END > CHEMBL440355 > CCCCOc1ccc(cc1)S(=O)(=O)N2C\C(=N/OCC)\C[C@@H]2C(=O)NO > MMP3 $$$$ CHEMBL421966 SciTegic04131216362D 29 31 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 4 1 0 7 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 17 1 0 15 24 1 0 24 25 2 0 25 12 1 0 6 26 1 1 26 27 2 0 26 28 1 0 28 29 1 0 M END > CHEMBL421966 > CO\N=C/1\C[C@@H](N(C1)S(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)C(=O)NO > MMP3 $$$$ CHEMBL147844 SciTegic04131216362D 21 22 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 14 16 1 0 16 17 1 0 17 12 1 0 17 18 1 1 18 19 2 0 18 20 1 0 20 21 1 0 M END > CHEMBL147844 > COc1ccc(cc1)S(=O)(=O)N2C[C@@H](N)C[C@@H]2C(=O)NO > MMP3 $$$$ CHEMBL144430 SciTegic04131216362D 29 31 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 1 17 18 2 0 17 19 1 0 19 20 1 0 14 21 1 1 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 M END > CHEMBL144430 > COc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)NCCc3ccccc3 > MMP3 $$$$ CHEMBL147561 SciTegic04131216362D 28 29 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 14 1 0 18 19 1 1 19 20 2 0 19 21 1 0 21 22 1 0 16 23 1 1 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 1 26 28 1 0 M END > CHEMBL147561 > CCCOc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)NC(=O)[C@H](C)O > MMP3 $$$$ CHEMBL148178 SciTegic04131216362D 30 32 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 6 5 1 1 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 6 1 0 9 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 17 25 1 0 25 26 2 0 26 14 1 0 8 27 1 1 27 28 2 0 27 29 1 0 29 30 1 0 M END > CHEMBL148178 > CS(=O)(=O)N[C@H]1C[C@@H](N(C1)S(=O)(=O)c2ccc(Oc3ccncc3)cc2)C(=O)NO > MMP3 $$$$ CHEMBL357050 SciTegic04131216362D 26 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 17 21 1 0 21 22 1 0 22 15 1 0 22 23 1 1 23 24 2 0 23 25 1 0 25 26 1 0 M END > CHEMBL357050 > COCCOc1ccc(cc1)S(=O)(=O)N2C\C(=N/OC)\C[C@@H]2C(=O)NO > MMP3 $$$$ CHEMBL146725 SciTegic04131216362D 35 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 1 17 18 2 0 17 19 1 0 19 20 1 0 14 21 1 1 21 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 27 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 M END > CHEMBL146725 > COc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)NC(=O)c3ccc(cc3)c4ccccc4 > MMP3 $$$$ CHEMBL358812 SciTegic04131216362D 28 30 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 1 17 18 2 0 17 19 1 0 19 20 1 0 14 21 1 1 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 21 1 0 27 28 2 0 M END > CHEMBL358812 > COc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)N3C(=O)CN(C)C3=O > MMP3 $$$$ CHEMBL343220 SciTegic04131216362D 31 32 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 15 1 0 19 20 1 1 20 21 2 0 20 22 1 0 22 23 1 0 17 24 1 1 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 1 27 29 1 0 29 30 1 0 29 31 1 0 M END > CHEMBL343220 > CCCCOc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)NC(=O)[C@@H](O)C(C)C > MMP3 $$$$ CHEMBL356079 SciTegic04131216362D 28 30 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 1 17 18 2 0 17 19 1 0 19 20 1 0 14 21 1 1 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 21 1 0 M END > CHEMBL356079 > COc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)N3CCS(=O)(=O)CC3 > MMP3 $$$$ CHEMBL102698 SciTegic04131216362D 32 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 17 28 1 0 28 12 1 0 28 29 1 1 29 30 2 0 29 31 1 0 31 32 1 0 M END > CHEMBL102698 > COc1ccc(cc1)S(=O)(=O)N2CC(C)(C)C(CSCCc3ccccc3)[C@@H]2C(=O)NO > MMP3 $$$$ CHEMBL322888 SciTegic04131216362D 24 25 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 17 18 1 0 18 19 1 0 17 20 1 0 20 12 1 0 20 21 1 1 21 22 2 0 21 23 1 0 23 24 1 0 M END > CHEMBL322888 > COc1ccc(cc1)S(=O)(=O)N2CC(C)(C)C(CO)[C@@H]2C(=O)NO > MMP3 $$$$ CHEMBL348210 SciTegic04131216362D 26 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 1 17 18 2 0 17 19 1 0 19 20 1 0 14 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > CHEMBL348210 > COc1ccc(cc1)S(=O)(=O)N2CC(C[C@@H]2C(=O)NO)NOC(C)(C)C > MMP3 $$$$ CHEMBL151235 SciTegic04131216362D 28 30 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 4 1 0 7 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 15 23 1 0 23 24 2 0 24 12 1 0 6 25 1 1 25 26 2 0 25 27 1 0 27 28 1 0 M END > CHEMBL151235 > CONC1C[C@@H](N(C1)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)C(=O)NO > MMP3 $$$$ CHEMBL150242 SciTegic04131216362D 28 30 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 4 1 0 7 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 15 23 1 0 23 24 2 0 24 12 1 0 6 25 1 1 25 26 2 0 25 27 1 0 27 28 1 0 M END > CHEMBL150242 > CO\N=C/1\C[C@@H](N(C1)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)C(=O)NO > MMP3 $$$$ CHEMBL440178 SciTegic04131216362D 32 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 17 27 1 0 27 28 1 0 28 15 1 0 28 29 1 1 29 30 2 0 29 31 1 0 31 32 1 0 M END > CHEMBL440178 > CCCCOc1ccc(cc1)S(=O)(=O)N2C\C(=N/OCc3ccccc3)\C[C@@H]2C(=O)NO > MMP3 $$$$ CHEMBL147629 SciTegic04131216362D 28 29 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 8 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 16 19 1 0 19 20 2 0 20 13 1 0 7 21 1 1 21 22 2 0 21 23 1 0 23 24 1 0 4 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 M END > CHEMBL147629 > CCCN([C@H]1C[C@@H](N(C1)S(=O)(=O)c2ccc(OC)cc2)C(=O)NO)S(=O)(=O)C > MMP3 $$$$ CHEMBL344545 SciTegic04131216362D 27 29 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 1 17 18 2 0 17 19 1 0 19 20 1 0 14 21 1 1 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 21 1 0 25 26 2 0 25 27 2 0 M END > CHEMBL344545 > COc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)N3CCCS3(=O)=O > MMP3 $$$$ CHEMBL145930 SciTegic04131216362D 25 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 1 17 18 2 0 17 19 1 0 19 20 1 0 14 21 1 1 21 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 M END > CHEMBL145930 > COc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)NS(=O)(=O)C > MMP3 $$$$ CHEMBL144176 SciTegic04131216362D 31 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 15 1 0 19 20 1 1 20 21 2 0 20 22 1 0 22 23 1 0 17 24 1 1 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 2 0 27 30 1 0 30 31 1 0 31 24 1 0 M END > CHEMBL144176 > CCCCOc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)N3CCS(=O)(=O)CC3 > MMP3 $$$$ CHEMBL145641 SciTegic04131216362D 30 32 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 15 1 0 19 20 1 1 20 21 2 0 20 22 1 0 22 23 1 0 17 24 1 1 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 24 1 0 28 29 2 0 28 30 2 0 M END > CHEMBL145641 > CCCCOc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)N3CCCS3(=O)=O > MMP3 $$$$ CHEMBL344714 SciTegic04131216362D 30 32 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 14 1 0 18 19 1 1 19 20 2 0 19 21 1 0 21 22 1 0 16 23 1 1 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 23 1 0 29 30 2 0 M END > CHEMBL344714 > CCCOc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)N3C(=O)CN(C)C3=O > MMP3 $$$$ CHEMBL104446 SciTegic04131216362D 24 25 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 17 18 1 0 18 19 2 0 17 20 1 0 20 12 1 0 20 21 1 1 21 22 2 0 21 23 1 0 23 24 1 0 M END > CHEMBL104446 > COc1ccc(cc1)S(=O)(=O)N2CC(C)(C)C(C=C)[C@@H]2C(=O)NO > MMP3 $$$$ CHEMBL102415 SciTegic04131216362D 31 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 17 27 1 0 27 12 1 0 27 28 1 1 28 29 2 0 28 30 1 0 30 31 1 0 M END > CHEMBL102415 > COc1ccc(cc1)S(=O)(=O)N2CC(C)(C)C(CSCc3ccccc3)[C@@H]2C(=O)NO > MMP3 $$$$ CHEMBL346442 SciTegic04131216362D 32 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 7 1 0 10 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 20 1 0 18 27 1 0 27 28 2 0 28 15 1 0 9 29 1 1 29 30 2 0 29 31 1 0 31 32 1 0 M END > CHEMBL346442 > CC(C)(C)O\N=C/1\C[C@@H](N(C1)S(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)C(=O)NO > MMP3 $$$$ CHEMBL151024 SciTegic04131216362D 24 25 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 15 1 0 20 21 1 1 21 22 2 0 21 23 1 0 23 24 1 0 M END > CHEMBL151024 > CCCCOc1ccc(cc1)S(=O)(=O)N2CC(=C)C[C@@H]2C(=O)NO > MMP3 $$$$ CHEMBL356011 SciTegic04131216362D 26 28 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 3 1 1 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 5 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 17 25 1 0 25 26 2 0 26 14 1 0 M END > CHEMBL356011 > ONC(=O)[C@H]1CC(=C)CN1S(=O)(=O)c2ccc(Oc3ccccc3)cc2 > MMP3 $$$$ CHEMBL150483 SciTegic04131216362D 28 30 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 4 1 0 7 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 15 23 1 0 23 24 2 0 24 12 1 0 6 25 1 1 25 26 2 0 25 27 1 0 27 28 1 0 M END > CHEMBL150483 > CO\N=C/1\C[C@@H](N(C1)S(=O)(=O)c2ccc(Oc3ccncc3)cc2)C(=O)NO > MMP3 $$$$ CHEMBL148212 SciTegic04131216362D 28 29 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 14 1 0 18 19 1 1 19 20 2 0 19 21 1 0 21 22 1 0 16 23 1 1 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 M END > CHEMBL148212 > CCCOc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)NC(=O)COC > MMP3 $$$$ CHEMBL342548 SciTegic04131216362D 26 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 1 17 18 2 0 17 19 1 0 19 20 1 0 14 21 1 1 21 22 1 0 21 23 1 0 23 24 2 0 23 25 2 0 23 26 1 0 M END > CHEMBL342548 > COc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)N(C)S(=O)(=O)C > MMP3 $$$$ CHEMBL148081 SciTegic04131216362D 32 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 14 1 0 18 19 1 1 19 20 2 0 19 21 1 0 21 22 1 0 16 23 1 1 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 27 31 1 0 31 23 1 0 31 32 2 0 M END > CHEMBL148081 > CCCOc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)N3C(=O)CN(CC=C)C3=O > MMP3 $$$$ CHEMBL145999 SciTegic04131216362D 26 28 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 1 17 18 2 0 17 19 1 0 19 20 1 0 14 21 1 1 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 21 1 0 M END > CHEMBL145999 > COc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)N3CCOCC3 > MMP3 $$$$ CHEMBL149983 SciTegic04131216362D 29 30 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 15 1 0 19 20 1 1 20 21 2 0 20 22 1 0 22 23 1 0 17 24 1 1 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 M END > CHEMBL149983 > CCCCOc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)NC(=O)COC > MMP3 $$$$ CHEMBL342570 SciTegic04131216362D 33 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 1 17 18 2 0 17 19 1 0 19 20 1 0 14 21 1 1 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 21 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 31 33 1 0 M END > CHEMBL342570 > COc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)N(Cc3cccnc3)C(=O)C(C)C > MMP3 $$$$ CHEMBL147804 SciTegic04131216362D 29 30 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 8 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 16 19 1 0 19 20 2 0 20 13 1 0 7 21 1 1 21 22 2 0 21 23 1 0 23 24 1 0 4 25 1 0 25 26 2 0 25 27 1 0 27 28 1 1 27 29 1 0 M END > CHEMBL147804 > CCCN([C@H]1C[C@@H](N(C1)S(=O)(=O)c2ccc(OC)cc2)C(=O)NO)C(=O)[C@H](C)O > MMP3 $$$$ CHEMBL148136 SciTegic04131216362D 32 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 1 17 18 2 0 17 19 1 0 19 20 1 0 14 21 1 1 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 21 29 1 0 29 30 2 0 29 31 2 0 29 32 1 0 M END > CHEMBL148136 > COc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)N(Cc3cccnc3)S(=O)(=O)C > MMP3 $$$$ CHEMBL105962 SciTegic04131216362D 32 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 17 18 1 0 18 19 1 1 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 17 28 1 0 28 12 1 0 28 29 1 1 29 30 2 0 29 31 1 0 31 32 1 0 M END > CHEMBL105962 > COc1ccc(cc1)S(=O)(=O)N2CC(C)(C)C([C@@H](O)CSc3ccccc3)[C@@H]2C(=O)NO > MMP3 $$$$ CHEMBL323575 SciTegic04131216362D 33 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 10 1 0 14 15 1 0 14 16 1 0 12 17 1 0 17 18 2 0 17 19 2 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 23 26 1 0 26 27 2 0 27 20 1 0 11 28 1 1 28 29 2 0 28 30 1 0 30 31 1 0 6 32 1 0 32 33 2 0 33 3 1 0 M END > CHEMBL323575 > COc1ccc(CSCC2[C@@H](N(CC2(C)C)S(=O)(=O)c3ccc(OC)cc3)C(=O)NO)cc1 > MMP3 $$$$ CHEMBL358182 SciTegic04131216362D 26 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 15 1 0 19 20 1 1 20 21 2 0 20 22 1 0 22 23 1 0 17 24 1 0 24 25 1 0 25 26 1 0 M END > CHEMBL358182 > CCCCOc1ccc(cc1)S(=O)(=O)N2CC(C[C@@H]2C(=O)NO)NOC > MMP3 $$$$ CHEMBL145175 SciTegic04131216362D 26 28 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 1 17 18 2 0 17 19 1 0 19 20 1 0 14 21 1 1 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 21 1 0 M END > CHEMBL145175 > COc1ccc(cc1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)N3CCCCC3 > MMP3 $$$$ fmcs-1.0/sample_files/na_clustered_3D_MM_1.sdf000755 000770 000024 00000422435 11754344114 021512 0ustar00dalkestaff000000 000000 ZINC03581099 3D Structure written by MMmdl. 23 23 0 0 1 0 999 V2000 4.7437 -0.0182 0.1265 C 0 0 0 0 0 0 3.3438 -0.5919 -0.0454 C 0 0 0 0 0 0 3.2164 -1.7763 -0.3447 O 0 0 0 0 0 0 2.3372 0.2755 0.1307 N 0 0 0 0 0 0 0.9346 0.0789 0.0748 C 0 0 0 0 0 0 0.3005 -1.1830 0.1453 C 0 0 0 0 0 0 -1.1071 -1.2615 0.1481 C 0 0 0 0 0 0 -1.8940 -0.0900 0.0923 C 0 0 0 0 0 0 -1.2551 1.1652 0.0276 C 0 0 0 0 0 0 0.1488 1.2510 0.0083 C 0 0 0 0 0 0 0.7386 2.4560 -0.0983 N 0 0 0 0 0 0 -3.3949 -0.1719 0.0972 C 0 0 0 0 0 0 -3.9353 -1.2979 0.1653 O 0 0 0 0 0 0 -4.0513 0.8918 0.0301 O 0 5 0 0 0 0 4.9329 0.7538 -0.6189 H 0 0 0 0 0 0 4.8595 0.4128 1.1208 H 0 0 0 0 0 0 5.4920 -0.8017 0.0050 H 0 0 0 0 0 0 2.5660 1.2386 0.3240 H 0 0 0 0 0 0 0.8673 -2.0983 0.2119 H 0 0 0 0 0 0 -1.6010 -2.2215 0.2015 H 0 0 0 0 0 0 -1.8726 2.0508 -0.0197 H 0 0 0 0 0 0 1.2988 2.5193 -0.9344 H 0 0 0 0 0 0 0.0504 3.1960 -0.0896 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 M CHG 1 14 -1 M END > na_clustered_3D_MM.sdf > ZINC03581099 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -34.241 > 6.13019e-05 > 1 $$$$ ZINC03581100 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 4.6796 -0.0529 -0.0930 C 0 0 0 0 0 0 3.2740 -0.5469 0.2200 C 0 0 0 0 0 0 3.1294 -1.4626 1.0282 O 0 0 0 0 0 0 2.2845 0.0735 -0.4373 N 0 0 0 0 0 0 0.8748 -0.0419 -0.3128 C 0 0 0 0 0 0 0.1552 -1.2542 -0.1249 C 0 0 0 0 0 0 -1.2522 -1.2226 -0.0587 C 0 0 0 0 0 0 -1.9542 -0.0056 -0.1912 C 0 0 0 0 0 0 -1.2367 1.1870 -0.4087 C 0 0 0 0 0 0 0.1662 1.1681 -0.4811 C 0 0 0 0 0 0 0.8434 2.3344 -0.7218 O 0 0 0 0 0 0 -3.4526 0.0252 -0.1140 C 0 0 0 0 0 0 -4.0309 1.1264 -0.2541 O 0 0 0 0 0 0 0.7746 -2.4387 -0.0241 N 0 0 0 0 0 0 -4.0678 -1.0441 0.0889 O 0 5 0 0 0 0 5.4165 -0.6137 0.4823 H 0 0 0 0 0 0 4.9011 -0.1834 -1.1520 H 0 0 0 0 0 0 4.7776 1.0021 0.1621 H 0 0 0 0 0 0 2.5401 0.8990 -0.9552 H 0 0 0 0 0 0 -1.8232 -2.1289 0.0858 H 0 0 0 0 0 0 -1.7917 2.1069 -0.5241 H 0 0 0 0 0 0 0.2300 3.0523 -0.7780 H 0 0 0 0 0 0 1.7098 -2.3347 0.3728 H 0 0 0 0 0 0 0.2365 -3.1554 0.4360 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 M CHG 1 15 -1 M END > na_clustered_3D_MM.sdf > ZINC03581100 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -46.6693 > 0.000133373 > 1 $$$$ ZINC03833958 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -4.6744 0.2774 -0.5537 C 0 0 0 0 0 0 -3.3017 0.7957 -0.1543 C 0 0 0 0 0 0 -3.1656 1.9587 0.2191 O 0 0 0 0 0 0 -2.2862 -0.0691 -0.2382 N 0 0 0 0 0 0 -0.8673 0.0059 0.1294 C 0 0 2 0 0 0 -0.1107 1.3320 -0.1794 C 0 0 2 0 0 0 1.3643 1.2327 0.2167 C 0 0 0 0 0 0 2.0111 -0.0718 -0.1976 C 0 0 0 0 0 0 1.2984 -1.1486 -0.5656 C 0 0 0 0 0 0 -0.2098 -1.1709 -0.6293 C 0 0 1 0 0 0 -0.7165 -2.3701 -0.0862 O 0 0 0 0 0 0 3.5614 -0.0698 -0.1537 C 0 0 0 0 0 0 4.1204 -0.9435 -0.8438 O 0 0 0 0 0 0 4.0648 0.8197 0.5627 O 0 5 0 0 0 0 -0.6649 2.4943 0.5232 N 0 3 0 0 0 0 -4.6767 -0.0435 -1.5956 H 0 0 0 0 0 0 -4.9625 -0.5677 0.0722 H 0 0 0 0 0 0 -5.4284 1.0567 -0.4372 H 0 0 0 0 0 0 -2.5257 -1.0158 -0.5148 H 0 0 0 0 0 0 -0.7920 -0.1881 1.2016 H 0 0 0 0 0 0 -0.1769 1.5199 -1.2527 H 0 0 0 0 0 0 1.4973 1.3073 1.2978 H 0 0 0 0 0 0 1.9286 2.0580 -0.2238 H 0 0 0 0 0 0 1.8350 -2.0388 -0.8700 H 0 0 0 0 0 0 -0.4636 -1.1400 -1.6911 H 0 0 0 0 0 0 -0.0283 -3.0226 -0.1235 H 0 0 0 0 0 0 -0.2781 3.3474 0.1541 H 0 0 0 0 0 0 -1.6828 2.4650 0.3892 H 0 0 0 0 0 0 -0.4675 2.4117 1.5074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 M CHG 2 14 -1 15 1 M END > na_clustered_3D_MM.sdf > ZINC03833958 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 5_R_4_10_6_20 > 6_S_15_5_7_21 > 10_R_11_5_9_25 > -110.621 > 6.37452e-05 > 1 $$$$ ZINC03581810 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 3.7095 0.3946 -1.5026 C 0 0 0 0 0 0 3.3898 0.2095 -0.0041 C 0 0 0 0 0 0 3.7974 1.4865 0.7501 C 0 0 0 0 0 0 4.1496 -0.9902 0.6000 C 0 0 0 0 0 0 1.9800 0.1116 0.2266 O 0 0 0 0 0 0 1.1796 -0.8617 -0.2785 C 0 0 0 0 0 0 1.5615 -1.8234 -0.9445 O 0 0 0 0 0 0 -0.1440 -0.6255 0.0843 N 0 0 0 0 0 0 -0.6243 0.5148 0.8733 C 0 0 0 0 0 0 -2.1655 0.4031 0.8773 C 0 0 2 0 0 0 -2.3716 -1.1084 0.6300 C 0 0 2 0 0 0 -1.2414 -1.4863 -0.3305 C 0 0 0 0 0 0 -2.8028 1.3063 -0.2053 C 0 0 0 0 0 0 -2.4832 2.5055 -0.2106 O 0 0 0 0 0 0 -3.7036 -1.4821 0.1226 N 0 3 0 0 0 0 -3.6481 0.7701 -0.9640 O 0 5 0 0 0 0 3.1491 1.2289 -1.9262 H 0 0 0 0 0 0 4.7693 0.5988 -1.6567 H 0 0 0 0 0 0 3.4689 -0.4931 -2.0876 H 0 0 0 0 0 0 3.5716 1.4095 1.8143 H 0 0 0 0 0 0 4.8651 1.6855 0.6534 H 0 0 0 0 0 0 3.2649 2.3588 0.3680 H 0 0 0 0 0 0 3.9230 -1.9226 0.0830 H 0 0 0 0 0 0 5.2281 -0.8449 0.5328 H 0 0 0 0 0 0 3.9011 -1.1274 1.6527 H 0 0 0 0 0 0 -0.2291 0.4543 1.8876 H 0 0 0 0 0 0 -0.2749 1.4581 0.4466 H 0 0 0 0 0 0 -2.5752 0.7182 1.8373 H 0 0 0 0 0 0 -2.2134 -1.6368 1.5712 H 0 0 0 0 0 0 -1.4860 -1.2509 -1.3687 H 0 0 0 0 0 0 -0.9761 -2.5432 -0.2673 H 0 0 0 0 0 0 -3.8752 -0.6763 -0.5196 H 0 0 0 0 0 0 -3.7130 -2.3427 -0.3948 H 0 0 0 0 0 0 -4.4108 -1.4283 0.8348 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 M CHG 2 15 1 16 -1 M END > na_clustered_3D_MM.sdf > ZINC03581810 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_13_11_9_28 > 11_R_15_12_10_29 > -71.3554 > 9.63146e-05 > 1 $$$$ ZINC04134481 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -4.6512 0.7867 -0.4008 C 0 0 0 0 0 0 -3.2378 1.1880 -0.0090 C 0 0 0 0 0 0 -3.0248 2.2830 0.5059 O 0 0 0 0 0 0 -2.2675 0.3065 -0.2663 N 0 0 0 0 0 0 -0.8469 0.2807 0.1085 C 0 0 2 0 0 0 -0.0070 1.5407 -0.2566 C 0 0 2 0 0 0 1.4548 1.3754 0.1571 C 0 0 0 0 0 0 2.0231 0.0228 -0.2026 C 0 0 0 0 0 0 1.2472 -1.0281 -0.5170 C 0 0 0 0 0 0 -0.2661 -0.9807 -0.5756 C 0 0 1 0 0 0 -0.8975 -2.0909 0.0528 O 0 0 0 0 0 0 -0.6506 -3.3506 -0.5592 C 0 0 0 0 0 0 3.5723 -0.0494 -0.1797 C 0 0 0 0 0 0 4.0836 -0.8944 -0.9392 O 0 0 0 0 0 0 4.1230 0.7822 0.5711 O 0 5 0 0 0 0 -0.4881 2.7687 0.3864 N 0 3 0 0 0 0 -4.7214 0.6195 -1.4758 H 0 0 0 0 0 0 -4.9478 -0.1269 0.1153 H 0 0 0 0 0 0 -5.3607 1.5705 -0.1326 H 0 0 0 0 0 0 -2.5699 -0.5793 -0.6532 H 0 0 0 0 0 0 -0.7899 0.1319 1.1889 H 0 0 0 0 0 0 -0.0561 1.6792 -1.3383 H 0 0 0 0 0 0 2.0701 2.1483 -0.3095 H 0 0 0 0 0 0 1.5856 1.4822 1.2357 H 0 0 0 0 0 0 1.7408 -1.9523 -0.7856 H 0 0 0 0 0 0 -0.5299 -0.9742 -1.6353 H 0 0 0 0 0 0 -1.2760 -4.1088 -0.0880 H 0 0 0 0 0 0 -0.8913 -3.3341 -1.6228 H 0 0 0 0 0 0 0.3852 -3.6679 -0.4384 H 0 0 0 0 0 0 -0.2081 2.7558 1.3543 H 0 0 0 0 0 0 -0.1157 3.5821 -0.0752 H 0 0 0 0 0 0 -1.5136 2.7565 0.3542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 M CHG 2 15 -1 16 1 M END > na_clustered_3D_MM.sdf > ZINC04134481 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 5_R_4_10_6_21 > 6_S_16_5_7_22 > 10_R_11_5_9_26 > -106.635 > 6.65363e-05 > 1 $$$$ ZINC03833955 3D Structure written by MMmdl. 23 23 0 0 1 0 999 V2000 4.5488 -0.9503 0.0521 C 0 0 0 0 0 0 3.0841 -1.3321 -0.1112 C 0 0 0 0 0 0 2.8004 -2.4589 -0.5069 O 0 0 0 0 0 0 2.1980 -0.3682 0.1861 N 0 0 0 0 0 0 0.7703 -0.3802 0.1366 C 0 0 0 0 0 0 0.0442 -1.5929 0.2409 C 0 0 0 0 0 0 -1.3623 -1.5943 0.2209 C 0 0 0 0 0 0 -2.0768 -0.3872 0.1014 C 0 0 0 0 0 0 -1.3605 0.8217 -0.0013 C 0 0 0 0 0 0 0.0519 0.8510 0.0244 C 0 0 0 0 0 0 0.7247 2.1690 -0.0690 N 0 3 0 0 0 0 0.1519 3.0787 -0.6601 O 0 0 0 0 0 0 1.8338 2.3081 0.4468 O 0 5 0 0 0 0 -3.5798 -0.3823 0.0948 C 0 0 0 0 0 0 -4.1833 -1.4734 0.1886 O 0 0 0 0 0 0 -4.1693 0.7169 0.0037 O 0 5 0 0 0 0 4.8016 -0.1174 -0.6038 H 0 0 0 0 0 0 4.7560 -0.6643 1.0832 H 0 0 0 0 0 0 5.1914 -1.7931 -0.2038 H 0 0 0 0 0 0 2.5964 0.5323 0.4195 H 0 0 0 0 0 0 0.5428 -2.5437 0.3498 H 0 0 0 0 0 0 -1.9106 -2.5227 0.3031 H 0 0 0 0 0 0 -1.9199 1.7429 -0.0888 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 M CHG 3 11 1 13 -1 16 -1 M END > na_clustered_3D_MM.sdf > ZINC03833955 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3.2547 > 6.54431e-05 > 1 $$$$ ZINC03833968 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 -4.5091 -0.5008 0.0627 C 0 0 0 0 0 0 -3.0750 -0.9611 -0.1549 C 0 0 0 0 0 0 -2.8605 -2.0169 -0.7446 O 0 0 0 0 0 0 -2.1202 -0.1662 0.3479 N 0 0 0 0 0 0 -0.6969 -0.2421 0.2200 C 0 0 0 0 0 0 0.0488 0.9652 0.0559 C 0 0 0 0 0 0 1.4557 0.9042 -0.0262 C 0 0 0 0 0 0 2.1454 -0.3180 0.0853 C 0 0 0 0 0 0 1.4100 -1.5036 0.2703 C 0 0 0 0 0 0 0.0060 -1.4735 0.3347 C 0 0 0 0 0 0 -0.6497 -2.6543 0.5247 O 0 0 0 0 0 0 3.6446 -0.3473 0.0193 C 0 0 0 0 0 0 4.2506 0.7377 -0.1208 O 0 0 0 0 0 0 -0.5946 2.2944 -0.0334 N 0 3 0 0 0 0 -0.0810 3.1444 -0.7528 O 0 0 0 0 0 0 -1.6209 2.4984 0.6149 O 0 5 0 0 0 0 4.2300 -1.4475 0.1115 O 0 5 0 0 0 0 -4.6620 0.4911 -0.3627 H 0 0 0 0 0 0 -5.2060 -1.1884 -0.4175 H 0 0 0 0 0 0 -4.7413 -0.4681 1.1271 H 0 0 0 0 0 0 -2.4501 0.7054 0.7412 H 0 0 0 0 0 0 2.0299 1.8109 -0.1595 H 0 0 0 0 0 0 1.9417 -2.4407 0.3623 H 0 0 0 0 0 0 -1.5018 -2.6150 0.0891 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 M CHG 3 14 1 16 -1 17 -1 M END > na_clustered_3D_MM.sdf > ZINC03833968 > 1 > CORINA 3.44 0027 09.01.2008 > 0.95 > -25.8047 > 0.00016922 > 1 $$$$ ZINC03833957 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 4.6626 0.6732 0.1113 C 0 0 0 0 0 0 3.2784 1.2895 -0.0390 C 0 0 0 0 0 0 3.1852 2.4665 -0.3790 O 0 0 0 0 0 0 2.2522 0.4650 0.2158 N 0 0 0 0 0 0 0.8507 0.6781 0.1828 C 0 0 0 0 0 0 0.2356 1.9291 -0.0608 C 0 0 0 0 0 0 -1.1696 2.0332 -0.0796 C 0 0 0 0 0 0 -1.9766 0.9024 0.1651 C 0 0 0 0 0 0 -1.3561 -0.3311 0.4462 C 0 0 0 0 0 0 0.0527 -0.4668 0.4191 C 0 0 0 0 0 0 0.6789 -1.7116 0.6399 N 0 0 0 0 0 0 0.3807 -2.7126 -0.1166 C 0 0 0 0 0 0 -0.4787 -2.6758 -1.1858 N 0 0 0 0 0 0 0.9521 -3.9341 0.1078 N 0 0 0 0 0 0 -3.4766 0.9978 0.1069 C 0 0 0 0 0 0 -4.0034 2.1171 -0.0789 O 0 0 0 0 0 0 -4.1461 -0.0545 0.2191 O 0 5 0 0 0 0 5.4332 1.4106 -0.1140 H 0 0 0 0 0 0 4.8127 0.3218 1.1319 H 0 0 0 0 0 0 4.7808 -0.1662 -0.5736 H 0 0 0 0 0 0 2.4660 -0.4889 0.4665 H 0 0 0 0 0 0 0.8141 2.8203 -0.2440 H 0 0 0 0 0 0 -1.6455 2.9816 -0.2846 H 0 0 0 0 0 0 -1.9871 -1.1832 0.6560 H 0 0 0 0 0 0 -1.0191 -1.8296 -1.3406 H 0 0 0 0 0 0 -0.8677 -3.4651 -1.6700 H 0 0 0 0 0 0 1.5430 -4.0814 0.9108 H 0 0 0 0 0 0 0.7487 -4.7737 -0.4058 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M CHG 1 17 -1 M END > na_clustered_3D_MM.sdf > ZINC03833957 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -71.2793 > 4.04556e-05 > 1 $$$$ ZINC03833960 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 4.1891 -1.8241 0.0265 C 0 0 0 0 0 0 2.6935 -1.9536 0.2795 C 0 0 0 0 0 0 2.2511 -2.9984 0.7501 O 0 0 0 0 0 0 1.9575 -0.8747 -0.0210 N 0 0 0 0 0 0 0.5519 -0.6965 0.0700 C 0 0 0 0 0 0 -0.3467 -1.7623 -0.1722 C 0 0 0 0 0 0 -1.7375 -1.5431 -0.1384 C 0 0 0 0 0 0 -2.2534 -0.2597 0.1358 C 0 0 0 0 0 0 -1.3566 0.7996 0.3794 C 0 0 0 0 0 0 0.0373 0.6020 0.3375 C 0 0 0 0 0 0 0.8278 1.6865 0.6538 O 0 0 0 0 0 0 1.6804 2.2346 -0.2309 C 0 0 0 0 0 0 2.0639 1.7388 -1.2909 O 0 0 0 0 0 0 2.2106 3.5784 0.2424 C 0 0 0 0 0 0 -3.7365 -0.0176 0.1712 C 0 0 0 0 0 0 -4.5074 -0.9764 -0.0541 O 0 0 0 0 0 0 -4.1457 1.1382 0.4216 O 0 5 0 0 0 0 4.6913 -2.7702 0.2297 H 0 0 0 0 0 0 4.3785 -1.5531 -1.0121 H 0 0 0 0 0 0 4.6193 -1.0616 0.6753 H 0 0 0 0 0 0 2.4503 -0.0588 -0.3555 H 0 0 0 0 0 0 0.0138 -2.7548 -0.3965 H 0 0 0 0 0 0 -2.4254 -2.3559 -0.3247 H 0 0 0 0 0 0 -1.7599 1.7767 0.6034 H 0 0 0 0 0 0 2.7541 3.4603 1.1792 H 0 0 0 0 0 0 2.8812 4.0057 -0.5025 H 0 0 0 0 0 0 1.3827 4.2688 0.4029 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M CHG 1 17 -1 M END > na_clustered_3D_MM.sdf > ZINC03833960 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -23.8726 > 0.000120213 > 1 $$$$ ZINC04134482 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 2.0296 3.8742 0.1140 C 0 0 0 0 0 0 0.9873 2.9798 -0.5583 C 0 0 0 0 0 0 1.0450 1.6979 0.0527 O 0 0 0 0 0 0 0.2616 0.6887 -0.5756 C 0 0 2 0 0 0 -1.2302 0.9443 -0.5081 C 0 0 0 0 0 0 -2.1416 0.0078 -0.1956 C 0 0 0 0 0 0 -1.7631 -1.4126 0.1528 C 0 0 0 0 0 0 -0.3380 -1.7737 -0.2652 C 0 0 1 0 0 0 0.6658 -0.6415 0.1040 C 0 0 1 0 0 0 2.0701 -0.8563 -0.2710 N 0 0 0 0 0 0 2.9116 -1.8652 -0.0283 C 0 0 0 0 0 0 2.5522 -2.9285 0.4714 O 0 0 0 0 0 0 4.3662 -1.6538 -0.4177 C 0 0 0 0 0 0 -3.6660 0.2920 -0.1626 C 0 0 0 0 0 0 -4.0609 1.2024 -0.9158 O 0 0 0 0 0 0 -0.0275 -3.0588 0.3709 N 0 3 0 0 0 0 -4.3213 -0.4595 0.5886 O 0 5 0 0 0 0 1.8262 3.9734 1.1806 H 0 0 0 0 0 0 3.0333 3.4658 -0.0010 H 0 0 0 0 0 0 2.0218 4.8741 -0.3204 H 0 0 0 0 0 0 1.1957 2.9070 -1.6268 H 0 0 0 0 0 0 -0.0010 3.4252 -0.4420 H 0 0 0 0 0 0 0.5171 0.6473 -1.6365 H 0 0 0 0 0 0 -1.5929 1.9296 -0.7678 H 0 0 0 0 0 0 -1.9056 -1.5084 1.2310 H 0 0 0 0 0 0 -2.4792 -2.0905 -0.3177 H 0 0 0 0 0 0 -0.3099 -1.9122 -1.3476 H 0 0 0 0 0 0 0.6296 -0.4899 1.1850 H 0 0 0 0 0 0 2.4898 -0.0141 -0.6456 H 0 0 0 0 0 0 4.4582 -1.4848 -1.4908 H 0 0 0 0 0 0 4.7833 -0.7946 0.1086 H 0 0 0 0 0 0 4.9634 -2.5292 -0.1599 H 0 0 0 0 0 0 -0.5109 -3.8111 -0.0913 H 0 0 0 0 0 0 0.9898 -3.1878 0.3323 H 0 0 0 0 0 0 -0.2979 -3.0115 1.3405 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 M CHG 2 16 1 17 -1 M END > na_clustered_3D_MM.sdf > ZINC04134482 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 4_R_3_9_5_23 > 8_S_16_9_7_27 > 9_R_10_4_8_28 > -109.313 > 6.31608e-05 > 1 $$$$ ZINC03833959 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 -1.9439 -1.6327 -2.1882 C 0 0 0 0 0 0 -2.0919 -1.6388 -0.6554 C 0 0 0 0 0 0 -2.2281 -0.2796 -0.0828 N 0 0 0 0 0 0 -3.5847 0.0788 0.3981 C 0 0 0 0 0 0 -4.6507 -0.0310 -0.7093 C 0 0 0 0 0 0 -3.9658 -0.7225 1.6577 C 0 0 0 0 0 0 -1.2139 0.6326 -0.0354 C 0 0 0 0 0 0 -1.3849 1.8333 0.1863 O 0 0 0 0 0 0 0.0244 0.1664 -0.3048 N 0 0 0 0 0 0 1.0071 1.0529 -0.9371 C 0 0 0 0 0 0 1.9615 1.4025 0.2035 C 0 0 1 0 0 0 2.1164 0.0568 0.9201 C 0 0 1 0 0 0 0.7361 -0.6032 0.7352 C 0 0 0 0 0 0 3.2542 -0.8297 0.3682 C 0 0 0 0 0 0 3.7472 -1.5933 1.2207 O 0 0 0 0 0 0 2.4420 0.2509 2.2658 O 0 0 0 0 0 0 3.7577 -0.4993 -0.7303 O 0 5 0 0 0 0 3.2421 1.9698 -0.2427 N 0 3 0 0 0 0 -1.0328 -1.1291 -2.5113 H 0 0 0 0 0 0 -1.9003 -2.6527 -2.5716 H 0 0 0 0 0 0 -2.7881 -1.1396 -2.6702 H 0 0 0 0 0 0 -2.9575 -2.2501 -0.4057 H 0 0 0 0 0 0 -1.2578 -2.1704 -0.2008 H 0 0 0 0 0 0 -3.6037 1.1251 0.7095 H 0 0 0 0 0 0 -4.8109 -1.0581 -1.0366 H 0 0 0 0 0 0 -5.6116 0.3469 -0.3584 H 0 0 0 0 0 0 -4.3715 0.5601 -1.5821 H 0 0 0 0 0 0 -3.2103 -0.6129 2.4367 H 0 0 0 0 0 0 -4.9093 -0.3651 2.0717 H 0 0 0 0 0 0 -4.0864 -1.7871 1.4593 H 0 0 0 0 0 0 1.5050 0.4950 -1.7324 H 0 0 0 0 0 0 0.5665 1.9420 -1.3936 H 0 0 0 0 0 0 1.4745 2.1215 0.8656 H 0 0 0 0 0 0 0.1841 -0.6104 1.6781 H 0 0 0 0 0 0 0.8364 -1.6449 0.4254 H 0 0 0 0 0 0 3.0283 -0.5157 2.3748 H 0 0 0 0 0 0 3.1453 2.7169 -0.9049 H 0 0 0 0 0 0 3.7857 2.2128 0.5699 H 0 0 0 0 0 0 3.6889 1.1348 -0.6633 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 24 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 16 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 M CHG 2 17 -1 18 1 M END > na_clustered_3D_MM.sdf > ZINC03833959 > 1 > CORINA 3.44 0027 09.01.2008 > 0.98 > 11_S_18_12_10_33 > 12_S_16_14_11_13 > -48.9589 > 8.00254e-05 > 1 $$$$ ZINC04134483 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 3.3423 -4.2116 0.3535 C 0 0 0 0 0 0 2.8824 -2.8665 -0.2204 C 0 0 0 0 0 0 1.6446 -2.3137 0.4935 C 0 0 0 0 0 0 1.3090 -1.0696 -0.1057 O 0 0 0 0 0 0 0.2815 -0.3361 0.5519 C 0 0 2 0 0 0 -1.0734 -1.0126 0.5080 C 0 0 0 0 0 0 -2.2234 -0.3781 0.2244 C 0 0 0 0 0 0 -2.2800 1.0936 -0.1118 C 0 0 0 0 0 0 -1.0127 1.8491 0.2865 C 0 0 1 0 0 0 0.2686 1.0600 -0.1154 C 0 0 1 0 0 0 1.5567 1.6711 0.2400 N 0 0 0 0 0 0 2.0655 2.8804 -0.0116 C 0 0 0 0 0 0 1.4043 3.7940 -0.4989 O 0 0 0 0 0 0 3.5258 3.0993 0.3516 C 0 0 0 0 0 0 -3.6005 -1.0917 0.2153 C 0 0 0 0 0 0 -3.6997 -2.0812 0.9656 O 0 0 0 0 0 0 -1.1009 3.1742 -0.3373 N 0 3 0 0 0 0 -4.4604 -0.5580 -0.5157 O 0 5 0 0 0 0 3.6028 -4.1240 1.4086 H 0 0 0 0 0 0 2.5591 -4.9654 0.2638 H 0 0 0 0 0 0 4.2201 -4.5819 -0.1767 H 0 0 0 0 0 0 2.6628 -2.9833 -1.2824 H 0 0 0 0 0 0 3.6969 -2.1452 -0.1510 H 0 0 0 0 0 0 1.8541 -2.1811 1.5562 H 0 0 0 0 0 0 0.8226 -3.0241 0.4027 H 0 0 0 0 0 0 0.5369 -0.2314 1.6085 H 0 0 0 0 0 0 -1.1296 -2.0627 0.7610 H 0 0 0 0 0 0 -2.4659 1.1520 -1.1861 H 0 0 0 0 0 0 -3.1522 1.5310 0.3797 H 0 0 0 0 0 0 -1.0038 1.9809 1.3700 H 0 0 0 0 0 0 0.2564 0.9140 -1.1976 H 0 0 0 0 0 0 2.2087 0.9864 0.6032 H 0 0 0 0 0 0 3.6820 2.9643 1.4221 H 0 0 0 0 0 0 4.1643 2.3979 -0.1862 H 0 0 0 0 0 0 3.8391 4.1103 0.0881 H 0 0 0 0 0 0 -1.7695 3.7515 0.1454 H 0 0 0 0 0 0 -0.1634 3.5909 -0.3183 H 0 0 0 0 0 0 -1.3693 3.0583 -1.3016 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 M CHG 2 17 1 18 -1 M END > na_clustered_3D_MM.sdf > ZINC04134483 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 5_R_4_10_6_26 > 9_S_17_10_8_30 > 10_R_11_5_9_31 > -108.17 > 4.57153e-05 > 1 $$$$ ZINC03581157 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 3.9878 2.4161 0.1790 C 0 0 0 0 0 0 3.3630 1.0482 -0.0568 C 0 0 0 0 0 0 4.0669 0.1308 -0.4731 O 0 0 0 0 0 0 2.0505 0.9618 0.2008 N 0 0 0 0 0 0 1.1677 -0.1425 0.1052 C 0 0 0 0 0 0 1.6290 -1.4728 0.2550 C 0 0 0 0 0 0 0.7326 -2.5560 0.1790 C 0 0 0 0 0 0 -0.6400 -2.3330 -0.0482 C 0 0 0 0 0 0 -1.1002 -1.0099 -0.1938 C 0 0 0 0 0 0 -0.2227 0.0898 -0.1017 C 0 0 0 0 0 0 -0.8318 1.3608 -0.3131 N 0 0 0 0 0 0 -0.6325 2.5590 0.2553 C 0 0 0 0 0 0 0.3179 2.8573 0.9782 O 0 0 0 0 0 0 -1.6767 3.6283 -0.0871 C 0 0 0 0 0 0 -2.6322 3.1441 -1.0249 O 0 0 0 0 0 0 -1.6047 -3.4836 -0.1330 C 0 0 0 0 0 0 -1.1685 -4.6471 0.0106 O 0 0 0 0 0 0 -2.8136 -3.2340 -0.3418 O 0 5 0 0 0 0 5.0643 2.3774 0.0121 H 0 0 0 0 0 0 3.5593 3.1497 -0.5034 H 0 0 0 0 0 0 3.8103 2.7433 1.2034 H 0 0 0 0 0 0 1.5802 1.8193 0.4837 H 0 0 0 0 0 0 2.6713 -1.6862 0.4354 H 0 0 0 0 0 0 1.0877 -3.5706 0.2927 H 0 0 0 0 0 0 -2.1557 -0.8588 -0.3712 H 0 0 0 0 0 0 -1.6960 1.3552 -0.8430 H 0 0 0 0 0 0 -2.1812 3.9325 0.8307 H 0 0 0 0 0 0 -1.1702 4.5048 -0.4927 H 0 0 0 0 0 0 -3.2786 3.8168 -1.1770 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 1 18 -1 M END > na_clustered_3D_MM.sdf > ZINC03581157 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -28.2802 > 0.000236007 > 1 $$$$ ZINC03581156 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -4.1933 2.3394 0.1110 C 0 0 0 0 0 0 -2.7830 1.7696 0.1583 C 0 0 0 0 0 0 -1.9186 2.3282 0.8341 O 0 0 0 0 0 0 -2.5576 0.6658 -0.5711 N 0 0 0 0 0 0 -1.3504 -0.0723 -0.5726 C 0 0 0 0 0 0 -1.3455 -1.3695 -0.0065 C 0 0 0 0 0 0 -0.1165 -2.0254 0.2341 C 0 0 0 0 0 0 1.0816 -1.4340 -0.2134 C 0 0 0 0 0 0 1.0299 -0.3100 -1.0408 C 0 0 0 0 0 0 -0.1351 0.4641 -1.0671 C 0 0 0 0 0 0 0.0496 1.8229 -1.4003 N 0 0 0 0 0 0 0.9059 2.6068 -0.7165 C 0 0 0 0 0 0 1.4000 3.6094 -1.2204 O 0 0 0 0 0 0 1.3718 2.1973 0.6968 C 0 0 0 0 0 0 2.4130 -1.7881 0.3609 C 0 0 0 0 0 0 2.5964 -2.9040 0.8734 O 0 0 0 0 0 0 2.7583 1.6847 0.6908 N 0 3 0 0 0 0 3.2331 -0.8326 0.4217 O 0 5 0 0 0 0 -4.4771 2.5811 -0.9132 H 0 0 0 0 0 0 -4.9089 1.6242 0.5166 H 0 0 0 0 0 0 -4.2540 3.2524 0.7043 H 0 0 0 0 0 0 -3.3567 0.2265 -1.0008 H 0 0 0 0 0 0 -2.2542 -1.8053 0.3823 H 0 0 0 0 0 0 -0.0704 -2.9222 0.8378 H 0 0 0 0 0 0 1.9573 0.0901 -1.4254 H 0 0 0 0 0 0 -0.3456 2.1649 -2.2624 H 0 0 0 0 0 0 1.3384 3.0941 1.3157 H 0 0 0 0 0 0 0.7028 1.4814 1.1763 H 0 0 0 0 0 0 3.1767 1.7541 1.6010 H 0 0 0 0 0 0 2.8143 0.6672 0.4688 H 0 0 0 0 0 0 3.3024 2.1803 0.0044 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 17 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M CHG 2 17 1 18 -1 M END > na_clustered_3D_MM.sdf > ZINC03581156 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -121.723 > 9.57221e-05 > 1 $$$$ ZINC04134492 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 4.2386 1.6346 -0.9927 C 0 0 0 0 0 0 3.1467 1.0811 -0.0893 C 0 0 0 0 0 0 3.4489 0.3940 0.8829 O 0 0 0 0 0 0 1.8877 1.3761 -0.4332 N 0 0 0 0 0 0 0.6674 1.0881 0.3199 C 0 0 2 0 0 0 0.2635 -0.4102 0.1917 C 0 0 2 0 0 0 -1.1692 -0.5475 0.7080 C 0 0 0 0 0 0 -1.9704 0.0427 -0.4115 C 0 0 0 0 0 0 -1.6691 1.2854 -0.8233 C 0 0 0 0 0 0 -0.4782 2.0364 -0.2285 C 0 0 1 0 0 0 -0.9481 2.8729 0.7981 O 0 0 0 0 0 0 -2.7192 -1.0016 -1.2618 C 0 0 0 0 0 0 -3.8499 -0.6996 -1.6756 O 0 0 0 0 0 0 1.0811 -2.5828 0.4475 C 0 3 0 0 0 0 0.2468 -3.1143 -0.5077 N 0 0 0 0 0 0 1.9347 -3.4936 1.0047 N 0 0 0 0 0 0 -2.0354 -2.0425 -1.4517 O 0 5 0 0 0 0 1.1284 -1.3598 0.8517 N 0 0 0 0 0 0 4.2044 2.7241 -1.0081 H 0 0 0 0 0 0 5.2218 1.3328 -0.6304 H 0 0 0 0 0 0 4.1217 1.2639 -2.0108 H 0 0 0 0 0 0 1.7607 1.9615 -1.2437 H 0 0 0 0 0 0 0.8565 1.3194 1.3710 H 0 0 0 0 0 0 0.2900 -0.6126 -0.8856 H 0 0 0 0 0 0 -1.4925 -1.5660 0.9289 H 0 0 0 0 0 0 -1.3265 0.0215 1.6258 H 0 0 0 0 0 0 -2.1301 1.6783 -1.7200 H 0 0 0 0 0 0 -0.0921 2.6878 -1.0140 H 0 0 0 0 0 0 -1.7383 2.4750 1.1377 H 0 0 0 0 0 0 0.1405 -4.0830 -0.7397 H 0 0 0 0 0 0 -0.5758 -2.5933 -0.8770 H 0 0 0 0 0 0 2.0279 -4.4544 0.7300 H 0 0 0 0 0 0 2.6221 -3.1802 1.6729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 2 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 M CHG 2 14 1 17 -1 M END > na_clustered_3D_MM.sdf > ZINC04134492 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 5_R_4_10_6_23 > 6_S_18_5_7_24 > 10_R_11_5_9_28 > -159.235 > 8.3795e-05 > 1 $$$$ ZINC04134484 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 5.6603 -2.6839 -0.2579 C 0 0 0 0 0 0 4.2931 -2.6089 0.4326 C 0 0 0 0 0 0 3.3947 -1.5099 -0.1535 C 0 0 0 0 0 0 2.0285 -1.4347 0.5369 C 0 0 0 0 0 0 1.2823 -0.3893 -0.0718 O 0 0 0 0 0 0 0.0546 -0.0648 0.5713 C 0 0 2 0 0 0 -0.9717 -1.1781 0.5230 C 0 0 0 0 0 0 -2.2690 -0.9944 0.2253 C 0 0 0 0 0 0 -2.8405 0.3598 -0.1240 C 0 0 0 0 0 0 -1.9275 1.5179 0.2770 C 0 0 1 0 0 0 -0.4457 1.2323 -0.1084 C 0 0 1 0 0 0 0.5387 2.2622 0.2508 N 0 0 0 0 0 0 0.5879 3.5722 -0.0063 C 0 0 0 0 0 0 -0.3498 4.1898 -0.5049 O 0 0 0 0 0 0 1.8724 4.2963 0.3651 C 0 0 0 0 0 0 -3.3033 -2.1501 0.2121 C 0 0 0 0 0 0 -3.0516 -3.1072 0.9687 O 0 0 0 0 0 0 -2.4736 2.7222 -0.3589 N 0 3 0 0 0 0 -4.2901 -1.9595 -0.5286 O 0 5 0 0 0 0 6.2081 -1.7466 -0.1568 H 0 0 0 0 0 0 6.2727 -3.4741 0.1777 H 0 0 0 0 0 0 5.5540 -2.8978 -1.3220 H 0 0 0 0 0 0 4.4377 -2.4355 1.4998 H 0 0 0 0 0 0 3.7928 -3.5746 0.3441 H 0 0 0 0 0 0 3.8951 -0.5447 -0.0704 H 0 0 0 0 0 0 3.2457 -1.6904 -1.2190 H 0 0 0 0 0 0 1.5138 -2.3903 0.4340 H 0 0 0 0 0 0 2.1589 -1.2399 1.6025 H 0 0 0 0 0 0 0.2454 0.1294 1.6289 H 0 0 0 0 0 0 -0.6545 -2.1784 0.7848 H 0 0 0 0 0 0 -3.8160 0.4621 0.3572 H 0 0 0 0 0 0 -3.0243 0.3426 -1.2001 H 0 0 0 0 0 0 -1.9768 1.6503 1.3594 H 0 0 0 0 0 0 -0.3945 1.0852 -1.1893 H 0 0 0 0 0 0 1.3879 1.8550 0.6234 H 0 0 0 0 0 0 2.0566 4.2307 1.4376 H 0 0 0 0 0 0 2.7230 3.8640 -0.1627 H 0 0 0 0 0 0 1.8096 5.3513 0.0957 H 0 0 0 0 0 0 -2.6732 2.5135 -1.3244 H 0 0 0 0 0 0 -3.3086 3.0271 0.1134 H 0 0 0 0 0 0 -1.7452 3.4444 -0.3359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 M CHG 2 18 1 19 -1 M END > na_clustered_3D_MM.sdf > ZINC04134484 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 6_R_5_11_7_29 > 10_S_18_11_9_33 > 11_R_12_6_10_34 > -106.151 > 9.49589e-05 > 1 $$$$ ZINC04134485 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 -4.0494 1.3515 -0.0313 C 0 0 0 0 0 0 -2.9717 2.4355 -0.1969 C 0 0 0 0 0 0 -3.4753 3.7908 0.3200 C 0 0 0 0 0 0 -1.6571 2.0358 0.4912 C 0 0 0 0 0 0 -1.1717 0.8484 -0.1208 O 0 0 0 0 0 0 -0.0769 0.2286 0.5424 C 0 0 2 0 0 0 1.1967 1.0471 0.5107 C 0 0 0 0 0 0 2.4108 0.5379 0.2417 C 0 0 0 0 0 0 2.6276 -0.9208 -0.0887 C 0 0 0 0 0 0 1.4398 -1.8064 0.2879 C 0 0 1 0 0 0 0.0903 -1.1530 -0.1318 C 0 0 1 0 0 0 -1.1340 -1.8937 0.2001 N 0 0 0 0 0 0 -1.5128 -3.1471 -0.0628 C 0 0 0 0 0 0 -0.7529 -3.9877 -0.5375 O 0 0 0 0 0 0 -2.9508 -3.5125 0.2701 C 0 0 0 0 0 0 3.7039 1.3945 0.2427 C 0 0 0 0 0 0 3.6868 2.3956 0.9839 O 0 0 0 0 0 0 1.6735 -3.1129 -0.3376 N 0 3 0 0 0 0 4.6251 0.9504 -0.4734 O 0 5 0 0 0 0 -4.2851 1.1830 1.0197 H 0 0 0 0 0 0 -4.9719 1.6354 -0.5386 H 0 0 0 0 0 0 -3.7230 0.4031 -0.4583 H 0 0 0 0 0 0 -2.7667 2.5469 -1.2630 H 0 0 0 0 0 0 -2.7303 4.5720 0.1630 H 0 0 0 0 0 0 -4.3838 4.0988 -0.1983 H 0 0 0 0 0 0 -3.6961 3.7541 1.3873 H 0 0 0 0 0 0 -1.8234 1.8821 1.5587 H 0 0 0 0 0 0 -0.9272 2.8391 0.3850 H 0 0 0 0 0 0 -0.3271 0.0901 1.5964 H 0 0 0 0 0 0 1.1354 2.0981 0.7589 H 0 0 0 0 0 0 3.5322 -1.2633 0.4193 H 0 0 0 0 0 0 2.8380 -0.9603 -1.1593 H 0 0 0 0 0 0 1.4281 -1.9428 1.3709 H 0 0 0 0 0 0 0.1039 -0.9994 -1.2130 H 0 0 0 0 0 0 -1.8582 -1.2789 0.5519 H 0 0 0 0 0 0 -3.1349 -3.4182 1.3405 H 0 0 0 0 0 0 -3.6455 -2.8622 -0.2626 H 0 0 0 0 0 0 -3.1622 -4.5421 -0.0212 H 0 0 0 0 0 0 1.9419 -2.9660 -1.2978 H 0 0 0 0 0 0 2.3915 -3.6198 0.1532 H 0 0 0 0 0 0 0.7841 -3.6242 -0.3331 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 M CHG 2 18 1 19 -1 M END > na_clustered_3D_MM.sdf > ZINC04134485 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 6_R_5_11_7_29 > 10_S_18_11_9_33 > 11_R_12_6_10_34 > -108.92 > 9.67057e-05 > 1 $$$$ ZINC04134486 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 3.8051 -1.6259 -0.3297 C 0 0 0 0 0 0 2.7740 -2.7526 -0.1725 C 0 0 0 0 0 0 1.5096 -2.3093 0.5786 C 0 0 2 0 0 0 0.5493 -3.4857 0.7996 C 0 0 0 0 0 0 0.9142 -1.2836 -0.2118 O 0 0 0 0 0 0 -0.0316 -0.4391 0.4358 C 0 0 2 0 0 0 -1.4606 -0.8840 0.2211 C 0 0 0 0 0 0 -2.4746 -0.0431 -0.0451 C 0 0 0 0 0 0 -2.2819 1.4493 -0.1914 C 0 0 0 0 0 0 -0.9243 1.9408 0.3131 C 0 0 1 0 0 0 0.2243 0.9811 -0.1171 C 0 0 1 0 0 0 1.5829 1.3240 0.3242 N 0 0 0 0 0 0 2.2945 2.4511 0.2410 C 0 0 0 0 0 0 1.8149 3.5187 -0.1324 O 0 0 0 0 0 0 3.7573 2.3671 0.6479 C 0 0 0 0 0 0 -3.9362 -0.5211 -0.2447 C 0 0 0 0 0 0 -4.2531 -1.5587 0.3676 O 0 0 0 0 0 0 -0.7598 3.3093 -0.1895 N 0 3 0 0 0 0 -4.6342 0.2217 -0.9659 O 0 5 0 0 0 0 4.1112 -1.2301 0.6386 H 0 0 0 0 0 0 4.6986 -1.9908 -0.8369 H 0 0 0 0 0 0 3.4037 -0.8050 -0.9242 H 0 0 0 0 0 0 3.2394 -3.5839 0.3588 H 0 0 0 0 0 0 2.5000 -3.1357 -1.1567 H 0 0 0 0 0 0 1.8167 -1.9105 1.5470 H 0 0 0 0 0 0 -0.2795 -3.2122 1.4518 H 0 0 0 0 0 0 0.1327 -3.8397 -0.1441 H 0 0 0 0 0 0 1.0573 -4.3251 1.2745 H 0 0 0 0 0 0 0.1310 -0.4368 1.5156 H 0 0 0 0 0 0 -1.6874 -1.9371 0.3080 H 0 0 0 0 0 0 -2.4161 1.6652 -1.2533 H 0 0 0 0 0 0 -3.0929 1.9587 0.3341 H 0 0 0 0 0 0 -0.9439 1.9772 1.4038 H 0 0 0 0 0 0 0.2355 0.9209 -1.2075 H 0 0 0 0 0 0 2.0986 0.4982 0.6034 H 0 0 0 0 0 0 3.8522 2.0423 1.6843 H 0 0 0 0 0 0 4.2923 1.6623 0.0107 H 0 0 0 0 0 0 4.2388 3.3410 0.5521 H 0 0 0 0 0 0 -1.3589 3.9462 0.3092 H 0 0 0 0 0 0 0.2285 3.5632 -0.0811 H 0 0 0 0 0 0 -0.9789 3.3190 -1.1731 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 M CHG 2 18 1 19 -1 M END > na_clustered_3D_MM.sdf > ZINC04134486 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_5_2_4_25 > 6_R_5_11_7_29 > 10_S_18_11_9_33 > 11_R_12_6_10_34 > -109.961 > 6.95792e-05 > 1 $$$$ ZINC03929509 3D Structure written by MMmdl. 44 44 0 0 1 0 999 V2000 -0.4155 -3.6213 -0.9729 C 0 0 0 0 0 0 1.0323 -3.4968 -0.4805 C 0 0 0 0 0 0 1.2466 -2.3281 0.4963 C 0 0 0 0 0 0 2.6969 -2.3022 1.0135 C 0 0 0 0 0 0 2.9646 -1.2306 2.0784 C 0 0 0 0 0 0 0.9980 -1.1251 -0.2251 O 0 0 0 0 0 0 0.1623 -0.1683 0.4227 C 0 0 2 0 0 0 -1.2880 -0.6036 0.5099 C 0 0 0 0 0 0 -2.3344 0.1841 0.1987 C 0 0 0 0 0 0 -2.1678 1.6127 -0.2768 C 0 0 0 0 0 0 -0.7721 2.1605 0.0145 C 0 0 1 0 0 0 0.3074 1.1239 -0.4052 C 0 0 1 0 0 0 1.7261 1.5092 -0.3768 N 0 0 0 0 0 0 2.3607 2.6166 0.0228 C 0 0 0 0 0 0 1.7774 3.6611 0.3044 O 0 0 0 0 0 0 3.8781 2.5454 0.0943 C 0 0 0 0 0 0 -3.8073 -0.2938 0.2959 C 0 0 0 0 0 0 -4.0230 -1.2224 1.0981 O 0 0 0 0 0 0 -0.6361 3.4529 -0.6655 N 0 3 0 0 0 0 -4.6088 0.3333 -0.4274 O 0 5 0 0 0 0 -0.7335 -2.7244 -1.5054 H 0 0 0 0 0 0 -0.5266 -4.4653 -1.6534 H 0 0 0 0 0 0 -1.1058 -3.7747 -0.1425 H 0 0 0 0 0 0 1.6961 -3.3871 -1.3386 H 0 0 0 0 0 0 1.3125 -4.4318 0.0061 H 0 0 0 0 0 0 0.5680 -2.4511 1.3425 H 0 0 0 0 0 0 2.9329 -3.2760 1.4449 H 0 0 0 0 0 0 3.3847 -2.1683 0.1779 H 0 0 0 0 0 0 3.9805 -1.3157 2.4648 H 0 0 0 0 0 0 2.8516 -0.2265 1.6738 H 0 0 0 0 0 0 2.2807 -1.3355 2.9215 H 0 0 0 0 0 0 0.5096 0.0047 1.4422 H 0 0 0 0 0 0 -1.4951 -1.6052 0.8616 H 0 0 0 0 0 0 -2.3921 1.6160 -1.3451 H 0 0 0 0 0 0 -2.9276 2.2321 0.2053 H 0 0 0 0 0 0 -0.6820 2.3392 1.0880 H 0 0 0 0 0 0 0.1049 0.8572 -1.4445 H 0 0 0 0 0 0 2.3176 0.7083 -0.5676 H 0 0 0 0 0 0 4.1934 1.7941 0.8188 H 0 0 0 0 0 0 4.2997 2.2908 -0.8783 H 0 0 0 0 0 0 4.2930 3.5057 0.4028 H 0 0 0 0 0 0 -1.3453 4.0862 -0.3329 H 0 0 0 0 0 0 0.2944 3.7897 -0.4025 H 0 0 0 0 0 0 -0.6996 3.3254 -1.6620 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 M CHG 2 19 1 20 -1 M END > na_clustered_3D_MM.sdf > ZINC03929509 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_6_12_8_32 > 11_S_19_12_10_36 > 12_R_13_7_11_37 > -111.479 > 0.000147303 > 1 $$$$ ZINC04134487 3D Structure written by MMmdl. 44 44 0 0 1 0 999 V2000 -6.8937 -2.0757 -0.1821 C 0 0 0 0 0 0 -5.7625 -1.2074 0.3800 C 0 0 0 0 0 0 -4.4255 -1.4502 -0.3354 C 0 0 0 0 0 0 -3.2901 -0.5820 0.2259 C 0 0 0 0 0 0 -1.9556 -0.8244 -0.4871 C 0 0 0 0 0 0 -0.9805 0.0282 0.0980 O 0 0 0 0 0 0 0.2780 0.0579 -0.5664 C 0 0 2 0 0 0 1.0248 -1.2593 -0.5157 C 0 0 0 0 0 0 2.3346 -1.3724 -0.2381 C 0 0 0 0 0 0 3.2047 -0.1801 0.0841 C 0 0 0 0 0 0 2.5727 1.1509 -0.3216 C 0 0 1 0 0 0 1.0712 1.2144 0.0875 C 0 0 1 0 0 0 0.3415 2.4375 -0.2738 N 0 0 0 0 0 0 0.5953 3.7268 -0.0335 C 0 0 0 0 0 0 1.6563 4.1197 0.4454 O 0 0 0 0 0 0 -0.4962 4.7205 -0.3987 C 0 0 0 0 0 0 3.0790 -2.7330 -0.2219 C 0 0 0 0 0 0 2.6044 -3.6157 -0.9619 O 0 0 0 0 0 0 3.3886 2.2062 0.2895 N 0 3 0 0 0 0 4.0948 -2.7640 0.5032 O 0 5 0 0 0 0 -7.8294 -1.8850 0.3443 H 0 0 0 0 0 0 -7.0613 -1.8721 -1.2402 H 0 0 0 0 0 0 -6.6662 -3.1372 -0.0773 H 0 0 0 0 0 0 -5.6505 -1.4112 1.4459 H 0 0 0 0 0 0 -6.0407 -0.1562 0.2950 H 0 0 0 0 0 0 -4.5417 -1.2521 -1.4018 H 0 0 0 0 0 0 -4.1523 -2.5030 -0.2468 H 0 0 0 0 0 0 -3.1671 -0.7859 1.2905 H 0 0 0 0 0 0 -3.5586 0.4714 0.1416 H 0 0 0 0 0 0 -2.0576 -0.6125 -1.5527 H 0 0 0 0 0 0 -1.6700 -1.8714 -0.3822 H 0 0 0 0 0 0 0.1190 0.2787 -1.6240 H 0 0 0 0 0 0 0.4842 -2.1639 -0.7588 H 0 0 0 0 0 0 3.3972 -0.2268 1.1577 H 0 0 0 0 0 0 4.1700 -0.3079 -0.4115 H 0 0 0 0 0 0 2.6333 1.2565 -1.4064 H 0 0 0 0 0 0 1.0055 1.0951 1.1711 H 0 0 0 0 0 0 -0.5834 2.2304 -0.6307 H 0 0 0 0 0 0 -0.7064 4.6877 -1.4679 H 0 0 0 0 0 0 -1.4149 4.4985 0.1452 H 0 0 0 0 0 0 -0.1910 5.7362 -0.1441 H 0 0 0 0 0 0 4.2630 2.3083 -0.1987 H 0 0 0 0 0 0 2.8431 3.0749 0.2665 H 0 0 0 0 0 0 3.5518 1.9679 1.2549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 M CHG 2 19 1 20 -1 M END > na_clustered_3D_MM.sdf > ZINC04134487 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_6_12_8_32 > 11_S_19_12_10_36 > 12_R_13_7_11_37 > -106.492 > 9.86819e-05 > 1 $$$$ ZINC03833961 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 3.9691 -1.6393 0.5375 C 0 0 0 0 0 0 2.6871 -0.8780 0.8419 C 0 0 0 0 0 0 2.6024 -0.2194 1.8743 O 0 0 0 0 0 0 1.7109 -0.9814 -0.0693 N 0 0 0 0 0 0 0.3979 -0.4351 0.0180 C 0 0 0 0 0 0 -0.7339 -1.2942 -0.1050 C 0 0 0 0 0 0 -2.0301 -0.7461 -0.0069 C 0 0 0 0 0 0 -2.2282 0.6350 0.1824 C 0 0 0 0 0 0 -1.1078 1.4812 0.2714 C 0 0 0 0 0 0 0.1980 0.9673 0.1676 C 0 0 0 0 0 0 1.2346 1.8672 0.2477 O 0 0 0 0 0 0 1.9644 2.1648 -0.8430 C 0 0 0 0 0 0 1.8657 1.6533 -1.9596 O 0 0 0 0 0 0 3.0077 3.2329 -0.5581 C 0 0 0 0 0 0 -3.6159 1.1988 0.2708 C 0 0 0 0 0 0 -3.7504 2.4303 0.4381 O 0 0 0 0 0 0 -0.6048 -2.7498 -0.3287 N 0 3 0 0 0 0 -1.4269 -3.4948 0.1947 O 0 0 0 0 0 0 0.3154 -3.1576 -1.0368 O 0 5 0 0 0 0 -4.5826 0.4132 0.1657 O 0 5 0 0 0 0 4.4123 -1.2806 -0.3914 H 0 0 0 0 0 0 4.6939 -1.4974 1.3395 H 0 0 0 0 0 0 3.7665 -2.7062 0.4445 H 0 0 0 0 0 0 1.8541 -1.6464 -0.8156 H 0 0 0 0 0 0 -2.8971 -1.3878 -0.0863 H 0 0 0 0 0 0 -1.2659 2.5420 0.4068 H 0 0 0 0 0 0 3.6346 2.9273 0.2792 H 0 0 0 0 0 0 3.6387 3.3899 -1.4322 H 0 0 0 0 0 0 2.5181 4.1726 -0.3046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 3 17 1 19 -1 20 -1 M END > na_clustered_3D_MM.sdf > ZINC03833961 > 1 > CORINA 3.44 0027 09.01.2008 > 0.95 > -21.2709 > 0.000105747 > 1 $$$$ ZINC04134501 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 3.3488 -3.3953 -0.8184 C 0 0 0 0 0 0 2.5788 -2.3646 -0.0063 C 0 0 0 0 0 0 2.3805 -2.5516 1.1897 O 0 0 0 0 0 0 2.1503 -1.2872 -0.6685 N 0 0 0 0 0 0 1.4634 -0.1358 -0.0848 C 0 0 1 0 0 0 2.0764 1.1256 -0.7107 C 0 0 1 0 0 0 1.1991 2.3207 -0.4587 C 0 0 0 0 0 0 -0.1043 2.2377 -0.1334 C 0 0 0 0 0 0 -0.7531 1.0257 -0.0459 O 0 0 0 0 0 0 -0.0560 -0.1778 -0.3802 C 0 0 2 0 0 0 -0.8379 -1.2659 0.3886 C 0 0 2 0 0 0 -2.2523 -1.4865 -0.1932 C 0 0 2 0 0 0 -3.1459 -2.4001 0.6623 C 0 0 0 0 0 0 -4.3380 -2.6724 -0.0672 O 0 0 0 0 0 0 -2.1882 -2.1739 -1.4248 O 0 0 0 0 0 0 -0.9445 -0.8063 1.7236 O 0 0 0 0 0 0 -0.9657 3.5043 0.1646 C 0 0 0 0 0 0 -0.4352 4.6090 -0.0823 O 0 0 0 0 0 0 3.3578 1.3430 -0.1577 O 0 0 0 0 0 0 -2.0929 3.2815 0.6575 O 0 5 0 0 0 0 4.2461 -2.9490 -1.2465 H 0 0 0 0 0 0 3.6509 -4.2282 -0.1832 H 0 0 0 0 0 0 2.7278 -3.7872 -1.6236 H 0 0 0 0 0 0 2.4003 -1.1964 -1.6389 H 0 0 0 0 0 0 1.5997 -0.1048 0.9984 H 0 0 0 0 0 0 2.1706 1.0253 -1.7929 H 0 0 0 0 0 0 1.6546 3.2985 -0.5412 H 0 0 0 0 0 0 -0.1841 -0.3343 -1.4526 H 0 0 0 0 0 0 -0.2992 -2.2134 0.3869 H 0 0 0 0 0 0 -2.7518 -0.5271 -0.3447 H 0 0 0 0 0 0 -3.3888 -1.9239 1.6139 H 0 0 0 0 0 0 -2.6336 -3.3354 0.8945 H 0 0 0 0 0 0 -4.8252 -1.8609 -0.1263 H 0 0 0 0 0 0 -3.0123 -2.6534 -1.4438 H 0 0 0 0 0 0 -1.0800 0.1368 1.6431 H 0 0 0 0 0 0 3.2352 1.5074 0.7662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 19 36 1 0 0 0 M CHG 1 20 -1 M END > na_clustered_3D_MM.sdf > ZINC04134501 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 5_S_4_10_6_25 > 6_R_19_5_7_26 > 10_S_9_11_5_28 > 11_R_16_12_10_29 > 12_S_15_11_13_30 > -20.1617 > 8.11243e-05 > 1 $$$$ ZINC02047891 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 3.6075 -1.2225 1.0979 C 0 0 0 0 0 0 3.4862 0.2699 1.4623 C 0 0 0 0 0 0 3.0843 1.2224 0.2977 C 0 0 0 0 0 0 4.0643 1.1662 -0.9022 C 0 0 0 0 0 0 5.5198 1.5140 -0.5507 C 0 0 0 0 0 0 1.6162 1.0933 -0.1736 C 0 0 0 0 0 0 1.2490 1.7338 -1.1590 O 0 0 0 0 0 0 0.8042 0.3165 0.5625 N 0 0 0 0 0 0 -0.5266 -0.1425 0.3438 C 0 0 0 0 0 0 -0.7709 -1.4541 0.7973 C 0 0 0 0 0 0 -2.0488 -2.0378 0.7101 C 0 0 0 0 0 0 -3.1066 -1.2839 0.1641 C 0 0 0 0 0 0 -2.8881 0.0352 -0.2787 C 0 0 0 0 0 0 -1.6046 0.6258 -0.1826 C 0 0 0 0 0 0 -1.3613 1.9448 -0.6377 N 0 0 0 0 0 0 -2.1873 2.9962 -0.7288 C 0 0 0 0 0 0 -3.3653 3.0047 -0.3784 O 0 0 0 0 0 0 -1.5694 4.2681 -1.2923 C 0 0 0 0 0 0 -2.2695 -3.4429 1.1973 C 0 0 0 0 0 0 -3.4103 -3.9445 1.0945 O 0 0 0 0 0 0 -1.2979 -4.0597 1.6906 O 0 5 0 0 0 0 2.6875 -1.6291 0.6772 H 0 0 0 0 0 0 4.4034 -1.3939 0.3732 H 0 0 0 0 0 0 3.8457 -1.8157 1.9815 H 0 0 0 0 0 0 4.4372 0.6013 1.8789 H 0 0 0 0 0 0 2.7843 0.3796 2.2904 H 0 0 0 0 0 0 3.1394 2.2354 0.6986 H 0 0 0 0 0 0 4.0250 0.1815 -1.3694 H 0 0 0 0 0 0 3.7355 1.8643 -1.6739 H 0 0 0 0 0 0 5.5884 2.4912 -0.0722 H 0 0 0 0 0 0 5.9611 0.7761 0.1190 H 0 0 0 0 0 0 6.1350 1.5425 -1.4503 H 0 0 0 0 0 0 1.2840 -0.1825 1.2951 H 0 0 0 0 0 0 0.0254 -2.0485 1.2221 H 0 0 0 0 0 0 -4.0881 -1.7312 0.0937 H 0 0 0 0 0 0 -3.7230 0.5787 -0.6937 H 0 0 0 0 0 0 -0.3895 2.0965 -0.9044 H 0 0 0 0 0 0 -0.7762 4.6259 -0.6363 H 0 0 0 0 0 0 -1.1494 4.0803 -2.2804 H 0 0 0 0 0 0 -2.3226 5.0510 -1.3818 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 1 21 -1 M END > na_clustered_3D_MM.sdf > ZINC02047891 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -19.5532 > 0.000108362 > 1 $$$$ ZINC01703370 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 2.3689 -3.5167 -1.7729 C 0 0 0 0 0 0 1.8914 -2.7718 -0.5353 C 0 0 0 0 0 0 1.6641 -3.3895 0.5017 O 0 0 0 0 0 0 1.7318 -1.4531 -0.6642 N 0 0 0 0 0 0 1.3020 -0.5272 0.3787 C 0 0 1 0 0 0 2.2621 0.6779 0.3367 C 0 0 1 0 0 0 1.6893 1.8766 1.1078 C 0 0 0 0 0 0 0.2689 2.2160 0.6142 C 0 0 2 0 0 0 -0.5455 1.0928 0.7830 O 0 0 0 0 0 0 -0.1646 -0.1014 0.0834 C 0 0 2 0 0 0 -1.2068 -1.1592 0.5150 C 0 0 2 0 0 0 -2.5606 -1.0076 -0.2148 C 0 0 2 0 0 0 -3.6932 -1.8440 0.4057 C 0 0 0 0 0 0 -4.8077 -1.8811 -0.4833 O 0 0 0 0 0 0 -2.4811 -1.5125 -1.5284 O 0 0 0 0 0 0 -1.3842 -0.9631 1.9065 O 0 0 0 0 0 0 0.2108 2.8104 -0.8758 C 0 0 0 0 0 0 -0.3815 3.9153 -0.9506 O 0 0 0 0 0 0 -0.2402 3.2851 1.3514 O 0 0 0 0 0 0 3.5055 0.3230 0.9251 O 0 0 0 0 0 0 0.7761 2.1772 -1.7902 O 0 5 0 0 0 0 1.6531 -3.3968 -2.5862 H 0 0 0 0 0 0 3.3377 -3.1359 -2.0953 H 0 0 0 0 0 0 2.4712 -4.5807 -1.5598 H 0 0 0 0 0 0 1.9191 -1.0228 -1.5572 H 0 0 0 0 0 0 1.3483 -0.9836 1.3700 H 0 0 0 0 0 0 2.4772 0.9607 -0.6923 H 0 0 0 0 0 0 2.3193 2.7567 0.9775 H 0 0 0 0 0 0 1.6341 1.6599 2.1747 H 0 0 0 0 0 0 -0.2740 0.0601 -0.9895 H 0 0 0 0 0 0 -0.8313 -2.1697 0.3519 H 0 0 0 0 0 0 -2.8583 0.0422 -0.2541 H 0 0 0 0 0 0 -3.3518 -2.8621 0.6015 H 0 0 0 0 0 0 -3.9929 -1.4180 1.3647 H 0 0 0 0 0 0 -5.5216 -2.3124 -0.0381 H 0 0 0 0 0 0 -3.3976 -1.6747 -1.7362 H 0 0 0 0 0 0 -1.2292 -0.0257 2.0088 H 0 0 0 0 0 0 -0.4891 3.8431 0.5876 H 0 0 0 0 0 0 4.1078 1.0315 0.7607 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 M CHG 1 21 -1 M END > na_clustered_3D_MM.sdf > ZINC01703370 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 5_S_4_10_6_26 > 6_R_20_5_7_27 > 8_S_9_19_17_7 > 10_S_9_11_5_30 > 11_R_16_12_10_31 > 12_S_15_11_13_32 > -34.7455 > 0.000116187 > 1 $$$$ ZINC03833967 3D Structure written by MMmdl. 47 47 0 0 1 0 999 V2000 0.0917 3.7153 1.2291 C 0 0 0 0 0 0 1.5049 3.4596 0.6897 C 0 0 0 0 0 0 1.5770 2.3254 -0.3481 C 0 0 0 0 0 0 3.0120 2.1892 -0.8942 C 0 0 0 0 0 0 3.1861 1.1222 -1.9825 C 0 0 0 0 0 0 1.2143 1.1209 0.3212 O 0 0 0 0 0 0 0.3617 0.2348 -0.3953 C 0 0 2 0 0 0 -1.0674 0.7416 -0.4074 C 0 0 0 0 0 0 -2.1238 -0.0823 -0.3367 C 0 0 0 0 0 0 -1.9366 -1.5877 -0.2941 C 0 0 2 0 0 0 -0.8385 -1.8354 0.7484 C 0 0 1 0 0 0 0.5062 -1.1460 0.3291 C 0 0 1 0 0 0 1.3171 -2.0256 -0.5089 N 0 0 0 0 0 0 1.9258 -3.1277 -0.0628 C 0 0 0 0 0 0 1.7904 -3.5241 1.0920 O 0 0 0 0 0 0 2.7922 -3.8928 -1.0508 C 0 0 0 0 0 0 -1.6817 -2.1888 -1.6887 C 0 0 0 0 0 0 -3.4420 0.4219 0.2525 C 0 0 0 0 0 0 -4.3160 0.8339 -0.5232 O 0 0 0 0 0 0 -1.3435 -1.2843 2.0264 N 0 3 0 0 0 0 -3.4520 0.2111 1.4898 O 0 5 0 0 0 0 -0.3086 2.8340 1.7305 H 0 0 0 0 0 0 0.0932 4.5318 1.9513 H 0 0 0 0 0 0 -0.5951 3.9876 0.4271 H 0 0 0 0 0 0 2.1727 3.2375 1.5229 H 0 0 0 0 0 0 1.8745 4.3829 0.2417 H 0 0 0 0 0 0 0.8932 2.5570 -1.1674 H 0 0 0 0 0 0 3.3222 3.1500 -1.3074 H 0 0 0 0 0 0 3.6987 1.9793 -0.0731 H 0 0 0 0 0 0 3.0333 0.1211 -1.5816 H 0 0 0 0 0 0 2.4872 1.2771 -2.8049 H 0 0 0 0 0 0 4.1949 1.1553 -2.3947 H 0 0 0 0 0 0 0.6779 0.1658 -1.4366 H 0 0 0 0 0 0 -1.2273 1.8034 -0.2892 H 0 0 0 0 0 0 -2.8629 -2.0473 0.0614 H 0 0 0 0 0 0 -0.7032 -2.9062 0.9016 H 0 0 0 0 0 0 1.0895 -0.9895 1.2396 H 0 0 0 0 0 0 1.4581 -1.7458 -1.4679 H 0 0 0 0 0 0 2.1976 -4.2386 -1.8964 H 0 0 0 0 0 0 3.5996 -3.2615 -1.4221 H 0 0 0 0 0 0 3.2375 -4.7643 -0.5696 H 0 0 0 0 0 0 -1.4965 -3.2616 -1.6311 H 0 0 0 0 0 0 -2.5541 -2.0416 -2.3276 H 0 0 0 0 0 0 -0.8373 -1.7256 -2.1970 H 0 0 0 0 0 0 -2.0524 -0.5639 1.7912 H 0 0 0 0 0 0 -1.8499 -1.9814 2.5431 H 0 0 0 0 0 0 -0.6148 -0.8643 2.5757 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 M CHG 2 20 1 21 -1 M END > na_clustered_3D_MM.sdf > ZINC03833967 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_6_12_8_33 > 10_R_11_9_17_35 > 11_S_20_12_10_36 > 12_R_13_7_11_37 > -123.432 > 9.8088e-05 > 1 $$$$ ZINC04134499 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 -0.2082 -4.5695 1.2177 C 0 0 0 0 0 0 0.5701 -3.5341 0.4202 C 0 0 0 0 0 0 1.4854 -3.8804 -0.3189 O 0 0 0 0 0 0 0.1995 -2.2585 0.5643 N 0 0 0 0 0 0 0.8032 -1.1262 -0.1341 C 0 0 1 0 0 0 0.2101 -1.0258 -1.5578 C 0 0 1 0 0 0 -1.2773 -0.6701 -1.4816 C 0 0 0 0 0 0 -1.5228 0.5229 -0.5419 C 0 0 2 0 0 0 -0.8889 0.3693 0.7408 O 0 0 0 0 0 0 0.5303 0.1485 0.7069 C 0 0 2 0 0 0 1.2782 1.4506 0.2908 C 0 0 2 0 0 0 2.8225 1.3219 0.2135 C 0 0 2 0 0 0 3.5581 2.6675 0.0613 C 0 0 0 0 0 0 4.9117 2.4157 -0.3062 O 0 0 0 0 0 0 3.2290 0.6222 -0.9425 O 0 0 0 0 0 0 0.9684 2.3812 1.3103 O 0 0 0 0 0 0 -3.3105 0.6590 -0.0996 P 0 0 0 0 0 0 -4.0541 -0.6263 -0.0607 O 0 0 0 0 0 0 0.8719 -0.0551 -2.3421 O 0 0 0 0 0 0 -3.2093 1.4440 1.3022 O 0 0 0 0 0 0 -3.8914 1.7789 -1.1005 O 0 0 0 0 0 0 -1.2674 -4.5334 0.9627 H 0 0 0 0 0 0 0.1601 -5.5720 0.9975 H 0 0 0 0 0 0 -0.0957 -4.3934 2.2873 H 0 0 0 0 0 0 -0.5803 -2.0465 1.1675 H 0 0 0 0 0 0 1.8751 -1.3193 -0.1858 H 0 0 0 0 0 0 0.3346 -1.9780 -2.0770 H 0 0 0 0 0 0 -1.8262 -1.5376 -1.1132 H 0 0 0 0 0 0 -1.6814 -0.4637 -2.4731 H 0 0 0 0 0 0 -1.2200 1.4563 -1.0152 H 0 0 0 0 0 0 0.8385 -0.0758 1.7302 H 0 0 0 0 0 0 0.9115 1.8543 -0.6518 H 0 0 0 0 0 0 3.2055 0.8017 1.0934 H 0 0 0 0 0 0 3.0842 3.2826 -0.7061 H 0 0 0 0 0 0 3.5195 3.2320 0.9947 H 0 0 0 0 0 0 5.3779 3.2406 -0.3182 H 0 0 0 0 0 0 4.1219 0.9530 -1.0624 H 0 0 0 0 0 0 0.0266 2.3810 1.4061 H 0 0 0 0 0 0 1.7991 -0.0467 -2.0994 H 0 0 0 0 0 0 -2.4452 1.1309 1.7628 H 0 0 0 0 0 0 -4.7858 1.5857 -1.3287 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 17 21 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 M END > na_clustered_3D_MM.sdf > ZINC04134499 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 5_S_4_10_6_26 > 6_R_19_5_7_27 > 8_R_17_9_7_30 > 10_S_9_11_5_31 > 11_R_16_12_10_32 > 12_S_15_11_13_33 > -60.76 > 8.23243e-05 > 1 $$$$ ZINC04134498 3D Structure written by MMmdl. 44 44 0 0 1 0 999 V2000 -2.8719 1.0151 2.2368 C 0 0 0 0 0 0 -2.7434 2.0860 1.1455 C 0 0 0 0 0 0 -1.3277 2.2431 0.5545 C 0 0 0 0 0 0 -1.2807 3.4467 -0.4037 C 0 0 0 0 0 0 0.1143 3.7178 -0.9810 C 0 0 0 0 0 0 -1.0073 1.0930 -0.2229 O 0 0 0 0 0 0 -0.1737 0.1058 0.3898 C 0 0 1 0 0 0 -0.3913 -1.1669 -0.4542 C 0 0 1 0 0 0 0.6157 -2.2680 -0.0244 C 0 0 2 0 0 0 2.0380 -1.8038 -0.3169 C 0 0 0 0 0 0 2.2883 -0.3829 0.1424 C 0 0 0 0 0 0 1.3038 0.4829 0.4612 C 0 0 0 0 0 0 1.6280 1.7263 0.8522 F 0 0 0 0 0 0 3.7899 -0.0672 0.1971 C 0 0 0 0 0 0 4.3426 -0.4408 1.2507 O 0 0 0 0 0 0 -1.8315 -1.4735 -0.4606 N 0 0 0 0 0 0 -2.5362 -2.5279 -0.0354 C 0 0 0 0 0 0 -2.0164 -3.5895 0.3004 O 0 0 0 0 0 0 -4.0488 -2.3736 -0.0082 C 0 0 0 0 0 0 4.2930 0.1800 -0.9168 O 0 5 0 0 0 0 0.4009 -3.5569 -0.6928 N 0 3 0 0 0 0 -2.1407 1.1728 3.0306 H 0 0 0 0 0 0 -3.8624 1.0471 2.6915 H 0 0 0 0 0 0 -2.7318 0.0124 1.8389 H 0 0 0 0 0 0 -3.0432 3.0400 1.5817 H 0 0 0 0 0 0 -3.4585 1.8852 0.3471 H 0 0 0 0 0 0 -0.6162 2.4090 1.3642 H 0 0 0 0 0 0 -1.9831 3.2917 -1.2232 H 0 0 0 0 0 0 -1.6153 4.3427 0.1205 H 0 0 0 0 0 0 0.8295 3.9508 -0.1916 H 0 0 0 0 0 0 0.4953 2.8544 -1.5274 H 0 0 0 0 0 0 0.0966 4.5632 -1.6685 H 0 0 0 0 0 0 -0.4965 -0.0841 1.4132 H 0 0 0 0 0 0 -0.1565 -0.9029 -1.4876 H 0 0 0 0 0 0 0.5135 -2.4346 1.0503 H 0 0 0 0 0 0 2.2637 -1.8287 -1.3847 H 0 0 0 0 0 0 2.7613 -2.4610 0.1720 H 0 0 0 0 0 0 -2.3748 -0.6485 -0.6901 H 0 0 0 0 0 0 -4.3395 -1.5214 0.6066 H 0 0 0 0 0 0 -4.4390 -2.2261 -1.0154 H 0 0 0 0 0 0 -4.5175 -3.2653 0.4099 H 0 0 0 0 0 0 0.4688 -3.4480 -1.6915 H 0 0 0 0 0 0 1.0692 -4.2304 -0.3532 H 0 0 0 0 0 0 -0.5471 -3.8352 -0.4241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 M CHG 2 20 -1 21 1 M END > na_clustered_3D_MM.sdf > ZINC04134498 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 7_S_6_12_8_33 > 8_R_16_7_9_34 > 9_S_21_8_10_35 > -94.7685 > 4.87431e-05 > 1 $$$$ ZINC04134497 3D Structure written by MMmdl. 47 47 0 0 1 0 999 V2000 -0.3644 -4.0004 1.0134 C 0 0 0 0 0 0 -1.6456 -3.3782 0.4454 C 0 0 0 0 0 0 -1.4054 -2.1863 -0.5027 C 0 0 0 0 0 0 -2.7646 -1.7133 -1.0729 C 0 0 0 0 0 0 -2.7022 -0.7794 -2.2905 C 0 0 0 0 0 0 -0.7889 -1.1793 0.2996 O 0 0 0 0 0 0 -0.0141 -0.1597 -0.3395 C 0 0 1 0 0 0 -0.2851 1.0933 0.5202 C 0 0 1 0 0 0 0.6925 2.2316 0.1394 C 0 0 2 0 0 0 2.1074 1.7927 0.4796 C 0 0 0 0 0 0 2.4275 0.4251 -0.0829 C 0 0 0 0 0 0 1.4818 -0.4721 -0.4606 C 0 0 0 0 0 0 1.8243 -1.8142 -1.0913 C 0 0 0 0 0 0 3.9574 0.2411 -0.1923 C 0 0 0 0 0 0 4.5180 -0.0584 0.8796 O 0 0 0 0 0 0 -1.7330 1.3560 0.5186 N 0 0 0 0 0 0 -2.4674 2.3967 0.1106 C 0 0 0 0 0 0 -1.9805 3.4815 -0.1994 O 0 0 0 0 0 0 -3.9741 2.1947 0.0692 C 0 0 0 0 0 0 4.4473 0.6789 -1.2517 O 0 5 0 0 0 0 0.4219 3.4975 0.8290 N 0 3 0 0 0 0 0.2353 -3.2620 1.5471 H 0 0 0 0 0 0 -0.5988 -4.8021 1.7137 H 0 0 0 0 0 0 0.2509 -4.4285 0.2220 H 0 0 0 0 0 0 -2.2819 -3.0616 1.2726 H 0 0 0 0 0 0 -2.1962 -4.1598 -0.0794 H 0 0 0 0 0 0 -0.7572 -2.5118 -1.3152 H 0 0 0 0 0 0 -3.3186 -2.5965 -1.3945 H 0 0 0 0 0 0 -3.3679 -1.2636 -0.2842 H 0 0 0 0 0 0 -2.4009 0.2315 -2.0266 H 0 0 0 0 0 0 -2.0111 -1.1582 -3.0445 H 0 0 0 0 0 0 -3.6835 -0.7001 -2.7591 H 0 0 0 0 0 0 -0.3572 0.0192 -1.3556 H 0 0 0 0 0 0 -0.0586 0.8164 1.5521 H 0 0 0 0 0 0 0.6225 2.4157 -0.9349 H 0 0 0 0 0 0 2.2765 1.7400 1.5568 H 0 0 0 0 0 0 2.8272 2.5142 0.0845 H 0 0 0 0 0 0 1.5015 -2.6272 -0.4477 H 0 0 0 0 0 0 1.3402 -1.9135 -2.0621 H 0 0 0 0 0 0 2.8935 -1.9471 -1.2550 H 0 0 0 0 0 0 -2.2496 0.5100 0.7287 H 0 0 0 0 0 0 -4.2346 1.3710 -0.5959 H 0 0 0 0 0 0 -4.3614 1.9753 1.0643 H 0 0 0 0 0 0 -4.4713 3.0934 -0.2978 H 0 0 0 0 0 0 1.0789 4.1957 0.5191 H 0 0 0 0 0 0 -0.5274 3.7515 0.5425 H 0 0 0 0 0 0 0.4699 3.3658 1.8257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 M CHG 2 20 -1 21 1 M END > na_clustered_3D_MM.sdf > ZINC04134497 > 1 > CORINA 3.44 0027 09.01.2008 > 0.96 > 7_R_6_8_12_33 > 8_R_16_7_9_34 > 9_S_21_8_10_35 > -94.6943 > 7.9723e-05 > 1 $$$$ ZINC04134493 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 -5.8913 -1.4216 0.1667 C 0 0 0 0 0 0 -4.6104 -0.7521 0.6783 C 0 0 0 0 0 0 -3.5442 -0.6061 -0.4120 C 0 0 0 0 0 0 -2.4093 0.0258 0.1616 O 0 0 0 0 0 0 -1.3615 0.3234 -0.7527 C 0 0 2 0 0 0 -0.7751 -0.9448 -1.3861 C 0 0 0 0 0 0 0.3092 -1.5413 -0.8629 C 0 0 0 0 0 0 0.8607 -0.9881 0.4138 C 0 0 0 0 0 0 1.1026 0.4780 0.0522 C 0 0 1 0 0 0 -0.2802 1.1914 0.0118 C 0 0 1 0 0 0 -0.1807 2.4950 -0.6463 N 0 0 0 0 0 0 0.2821 3.6331 -0.1174 C 0 0 0 0 0 0 0.7980 3.7098 0.9944 O 0 0 0 0 0 0 0.1611 4.8779 -0.9837 C 0 0 0 0 0 0 3.3236 0.7661 0.7113 C 0 3 0 0 0 0 3.8211 -0.0905 -0.2419 N 0 0 0 0 0 0 4.2873 1.3459 1.4887 N 0 0 0 0 0 0 1.3008 -2.4206 -1.6534 C 0 0 0 0 0 0 0.8362 -3.3740 -2.2997 O 0 0 0 0 0 0 2.0886 1.0613 0.9324 N 0 0 0 0 0 0 2.4815 -1.9847 -1.5914 O 0 5 0 0 0 0 -6.3444 -0.8433 -0.6388 H 0 0 0 0 0 0 -5.6856 -2.4228 -0.2136 H 0 0 0 0 0 0 -6.6274 -1.5146 0.9655 H 0 0 0 0 0 0 -4.2012 -1.3356 1.5039 H 0 0 0 0 0 0 -4.8503 0.2308 1.0847 H 0 0 0 0 0 0 -3.9324 -0.0091 -1.2387 H 0 0 0 0 0 0 -3.2824 -1.5892 -0.8061 H 0 0 0 0 0 0 -1.7863 0.9101 -1.5693 H 0 0 0 0 0 0 -1.1152 -1.2307 -2.3718 H 0 0 0 0 0 0 0.1246 -1.0931 1.2132 H 0 0 0 0 0 0 1.7391 -1.5473 0.7388 H 0 0 0 0 0 0 1.4789 0.5457 -0.9754 H 0 0 0 0 0 0 -0.6269 1.3502 1.0355 H 0 0 0 0 0 0 -0.5840 2.5422 -1.5686 H 0 0 0 0 0 0 0.7042 4.7503 -1.9200 H 0 0 0 0 0 0 -0.8851 5.0858 -1.2085 H 0 0 0 0 0 0 0.5739 5.7438 -0.4652 H 0 0 0 0 0 0 3.2068 -0.7418 -0.7753 H 0 0 0 0 0 0 4.7687 -0.4011 -0.3352 H 0 0 0 0 0 0 4.0189 2.0249 2.1841 H 0 0 0 0 0 0 5.2780 1.2274 1.3803 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 20 2 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 M CHG 2 15 1 21 -1 M END > na_clustered_3D_MM.sdf > ZINC04134493 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 5_R_4_10_6_29 > 9_S_20_10_8_33 > 10_R_11_5_9_34 > -154.913 > 8.68396e-05 > 1 $$$$ ZINC04134490 3D Structure written by MMmdl. 45 45 0 0 1 0 999 V2000 0.3774 -3.5510 1.2457 C 0 0 0 0 0 0 -1.0938 -3.3330 0.8687 C 0 0 0 0 0 0 -1.3039 -2.1937 -0.1433 C 0 0 1 0 0 0 -2.7888 -2.0784 -0.5372 C 0 0 0 0 0 0 -3.0487 -1.0468 -1.6177 C 0 0 0 0 0 0 -3.5613 -1.3233 -2.8266 C 0 0 0 0 0 0 -0.9029 -0.9843 0.4954 O 0 0 0 0 0 0 -0.0554 -0.1276 -0.2669 C 0 0 2 0 0 0 1.3500 -0.6728 -0.4355 C 0 0 0 0 0 0 2.4696 0.0523 -0.2500 C 0 0 0 0 0 0 2.4395 1.5139 0.1488 C 0 0 0 0 0 0 1.0654 2.1430 -0.0715 C 0 0 1 0 0 0 -0.0421 1.2117 0.4947 C 0 0 1 0 0 0 -1.4269 1.7005 0.5684 N 0 0 0 0 0 0 -2.0193 2.8107 0.1159 C 0 0 0 0 0 0 -1.3937 3.7753 -0.3182 O 0 0 0 0 0 0 -3.5379 2.8514 0.1847 C 0 0 0 0 0 0 3.8943 -0.5365 -0.4261 C 0 0 0 0 0 0 3.9832 -1.5216 -1.1836 O 0 0 0 0 0 0 1.0663 3.4812 0.5289 N 0 3 0 0 0 0 4.7907 0.0702 0.1963 O 0 5 0 0 0 0 0.9800 -3.7940 0.3697 H 0 0 0 0 0 0 0.8068 -2.6605 1.7057 H 0 0 0 0 0 0 0.4824 -4.3716 1.9553 H 0 0 0 0 0 0 -1.6714 -3.1350 1.7722 H 0 0 0 0 0 0 -1.4844 -4.2627 0.4531 H 0 0 0 0 0 0 -0.7123 -2.4057 -1.0361 H 0 0 0 0 0 0 -3.1457 -3.0482 -0.8874 H 0 0 0 0 0 0 -3.3898 -1.8278 0.3374 H 0 0 0 0 0 0 -2.7995 -0.0257 -1.3753 H 0 0 0 0 0 0 -3.7246 -0.5430 -3.5560 H 0 0 0 0 0 0 -3.8248 -2.3326 -3.1099 H 0 0 0 0 0 0 -0.4677 0.0192 -1.2660 H 0 0 0 0 0 0 1.4582 -1.7046 -0.7411 H 0 0 0 0 0 0 2.7466 1.5613 1.1952 H 0 0 0 0 0 0 3.1991 2.0485 -0.4260 H 0 0 0 0 0 0 0.9027 2.2625 -1.1447 H 0 0 0 0 0 0 0.2320 0.9841 1.5269 H 0 0 0 0 0 0 -2.0493 0.9697 0.8940 H 0 0 0 0 0 0 -3.9718 2.0395 -0.3997 H 0 0 0 0 0 0 -3.8804 2.7607 1.2157 H 0 0 0 0 0 0 -3.9148 3.7931 -0.2161 H 0 0 0 0 0 0 1.7919 4.0390 0.1080 H 0 0 0 0 0 0 0.1453 3.8670 0.3050 H 0 0 0 0 0 0 1.1918 3.4111 1.5252 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 M CHG 2 20 1 21 -1 M END > na_clustered_3D_MM.sdf > ZINC04134490 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_7_4_2_27 > 8_R_7_13_9_33 > 12_S_20_13_11_37 > 13_R_14_8_12_38 > -108.539 > 7.0675e-05 > 1 $$$$ ZINC04134489 3D Structure written by MMmdl. 45 45 0 0 1 0 999 V2000 -3.0245 0.5526 2.4081 C 0 0 0 0 0 0 -2.8639 1.7850 1.5081 C 0 0 0 0 0 0 -1.4392 1.9737 0.9569 C 0 0 2 0 0 0 -1.3277 3.2776 0.1470 C 0 0 0 0 0 0 0.0808 3.5413 -0.3486 C 0 0 0 0 0 0 0.4213 3.6916 -1.6377 C 0 0 0 0 0 0 -1.1546 0.8956 0.0698 O 0 0 0 0 0 0 -0.2056 -0.0641 0.5302 C 0 0 2 0 0 0 1.2056 0.4846 0.6240 C 0 0 0 0 0 0 2.2971 -0.1398 0.1431 C 0 0 0 0 0 0 2.2269 -1.4872 -0.5461 C 0 0 0 0 0 0 0.9039 -2.2035 -0.2813 C 0 0 1 0 0 0 -0.2852 -1.2231 -0.4825 C 0 0 1 0 0 0 -1.6603 -1.7423 -0.4519 N 0 0 0 0 0 0 -2.1704 -2.9520 -0.1969 C 0 0 0 0 0 0 -1.4818 -3.9660 -0.1056 O 0 0 0 0 0 0 -3.6810 -3.0374 -0.0449 C 0 0 0 0 0 0 3.7247 0.4631 0.2446 C 0 0 0 0 0 0 3.8830 1.3387 1.1170 O 0 0 0 0 0 0 0.8394 -3.3839 -1.1493 N 0 3 0 0 0 0 4.5538 -0.0153 -0.5573 O 0 5 0 0 0 0 -2.3198 0.5798 3.2400 H 0 0 0 0 0 0 -4.0298 0.5089 2.8276 H 0 0 0 0 0 0 -2.8590 -0.3704 1.8552 H 0 0 0 0 0 0 -3.1378 2.6690 2.0857 H 0 0 0 0 0 0 -3.5747 1.7313 0.6829 H 0 0 0 0 0 0 -0.7396 2.0180 1.7938 H 0 0 0 0 0 0 -2.0168 3.2565 -0.6980 H 0 0 0 0 0 0 -1.6203 4.1246 0.7684 H 0 0 0 0 0 0 0.8536 3.6066 0.4059 H 0 0 0 0 0 0 -0.3111 3.6347 -2.4288 H 0 0 0 0 0 0 1.4506 3.8719 -1.9157 H 0 0 0 0 0 0 -0.4844 -0.4178 1.5239 H 0 0 0 0 0 0 1.3457 1.4334 1.1225 H 0 0 0 0 0 0 2.3861 -1.3042 -1.6104 H 0 0 0 0 0 0 3.0641 -2.0995 -0.2036 H 0 0 0 0 0 0 0.8942 -2.5517 0.7536 H 0 0 0 0 0 0 -0.1685 -0.7826 -1.4749 H 0 0 0 0 0 0 -2.3295 -0.9818 -0.4915 H 0 0 0 0 0 0 -4.0166 -2.4324 0.7977 H 0 0 0 0 0 0 -4.1811 -2.6862 -0.9477 H 0 0 0 0 0 0 -3.9908 -4.0675 0.1354 H 0 0 0 0 0 0 0.8293 -3.0998 -2.1149 H 0 0 0 0 0 0 1.6206 -3.9893 -0.9549 H 0 0 0 0 0 0 -0.0399 -3.8443 -0.8982 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 M CHG 2 20 1 21 -1 M END > na_clustered_3D_MM.sdf > ZINC04134489 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_7_4_2_27 > 8_R_7_13_9_33 > 12_S_20_13_11_37 > 13_R_14_8_12_38 > -109.064 > 8.72473e-05 > 1 $$$$ ZINC04134488 3D Structure written by MMmdl. 47 47 0 0 1 0 999 V2000 -7.9587 -1.1171 0.3413 C 0 0 0 0 0 0 -6.6347 -1.4559 -0.3528 C 0 0 0 0 0 0 -5.4455 -0.6893 0.2432 C 0 0 0 0 0 0 -4.1196 -1.0297 -0.4529 C 0 0 0 0 0 0 -2.9278 -0.2653 0.1417 C 0 0 0 0 0 0 -1.6048 -0.6041 -0.5533 C 0 0 0 0 0 0 -0.5744 0.1565 0.0629 O 0 0 0 0 0 0 0.6935 0.0965 -0.5813 C 0 0 2 0 0 0 1.3302 -1.2777 -0.5467 C 0 0 0 0 0 0 2.6216 -1.5025 -0.2514 C 0 0 0 0 0 0 3.5798 -0.3915 0.1089 C 0 0 0 0 0 0 3.0648 0.9942 -0.2786 C 0 0 1 0 0 0 1.5666 1.1717 0.1087 C 0 0 1 0 0 0 0.9446 2.4569 -0.2381 N 0 0 0 0 0 0 1.2980 3.7164 0.0327 C 0 0 0 0 0 0 2.3792 4.0123 0.5357 O 0 0 0 0 0 0 0.2969 4.8025 -0.3282 C 0 0 0 0 0 0 3.2529 -2.9192 -0.2524 C 0 0 0 0 0 0 2.7203 -3.7459 -1.0173 O 0 0 0 0 0 0 3.9530 1.9675 0.3669 N 0 3 0 0 0 0 4.2507 -3.0469 0.4869 O 0 5 0 0 0 0 -8.1924 -0.0557 0.2521 H 0 0 0 0 0 0 -8.7837 -1.6762 -0.1013 H 0 0 0 0 0 0 -7.9232 -1.3650 1.4026 H 0 0 0 0 0 0 -6.7200 -1.2334 -1.4174 H 0 0 0 0 0 0 -6.4545 -2.5293 -0.2770 H 0 0 0 0 0 0 -5.3653 -0.9159 1.3075 H 0 0 0 0 0 0 -5.6312 0.3832 0.1694 H 0 0 0 0 0 0 -4.1998 -0.8070 -1.5178 H 0 0 0 0 0 0 -3.9345 -2.1025 -0.3766 H 0 0 0 0 0 0 -2.8407 -0.4951 1.2045 H 0 0 0 0 0 0 -3.1086 0.8075 0.0709 H 0 0 0 0 0 0 -1.6701 -0.3673 -1.6165 H 0 0 0 0 0 0 -1.4069 -1.6725 -0.4621 H 0 0 0 0 0 0 0.5708 0.3502 -1.6364 H 0 0 0 0 0 0 0.7222 -2.1305 -0.8170 H 0 0 0 0 0 0 3.7496 -0.4747 1.1842 H 0 0 0 0 0 0 4.5398 -0.5877 -0.3744 H 0 0 0 0 0 0 3.1521 1.1158 -1.3598 H 0 0 0 0 0 0 1.4730 1.0370 1.1884 H 0 0 0 0 0 0 0.0120 2.3328 -0.6131 H 0 0 0 0 0 0 0.1027 4.8077 -1.4009 H 0 0 0 0 0 0 -0.6457 4.6454 0.1970 H 0 0 0 0 0 0 0.6791 5.7848 -0.0480 H 0 0 0 0 0 0 4.8410 2.0075 -0.1055 H 0 0 0 0 0 0 3.4802 2.8780 0.3536 H 0 0 0 0 0 0 4.0798 1.6980 1.3296 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 M CHG 2 20 1 21 -1 M END > na_clustered_3D_MM.sdf > ZINC04134488 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 8_R_7_13_9_35 > 12_S_20_13_11_39 > 13_R_14_8_12_40 > -106.181 > 9.45452e-05 > 1 $$$$ ZINC04646290 3D Structure written by MMmdl. 50 50 0 0 1 0 999 V2000 -8.8307 -1.2373 -0.2077 C 0 0 0 0 0 0 -7.5940 -0.5555 0.3887 C 0 0 0 0 0 0 -6.2962 -0.9698 -0.3193 C 0 0 0 0 0 0 -5.0574 -0.2872 0.2780 C 0 0 0 0 0 0 -3.7595 -0.7024 -0.4303 C 0 0 0 0 0 0 -2.5186 -0.0213 0.1650 C 0 0 0 0 0 0 -1.2235 -0.4349 -0.5420 C 0 0 0 0 0 0 -0.1439 0.2530 0.0754 O 0 0 0 0 0 0 1.1142 0.1197 -0.5769 C 0 0 2 0 0 0 1.6635 -1.2921 -0.5583 C 0 0 0 0 0 0 2.9398 -1.6002 -0.2727 C 0 0 0 0 0 0 3.9679 -0.5549 0.0917 C 0 0 0 0 0 0 3.5388 0.8640 -0.2804 C 0 0 1 0 0 0 2.0569 1.1315 0.1174 C 0 0 1 0 0 0 1.5151 2.4563 -0.2144 N 0 0 0 0 0 0 1.9482 3.6885 0.0661 C 0 0 0 0 0 0 3.0483 3.9112 0.5657 O 0 0 0 0 0 0 1.0155 4.8387 -0.2794 C 0 0 0 0 0 0 3.4809 -3.0536 -0.2900 C 0 0 0 0 0 0 2.8934 -3.8382 -1.0591 O 0 0 0 0 0 0 4.4899 1.7736 0.3683 N 0 3 0 0 0 0 4.4726 -3.2505 0.4422 O 0 5 0 0 0 0 -8.9520 -0.9850 -1.2615 H 0 0 0 0 0 0 -8.7599 -2.3227 -0.1289 H 0 0 0 0 0 0 -9.7362 -0.9262 0.3139 H 0 0 0 0 0 0 -7.5270 -0.7993 1.4500 H 0 0 0 0 0 0 -7.7166 0.5267 0.3285 H 0 0 0 0 0 0 -6.3686 -0.7285 -1.3808 H 0 0 0 0 0 0 -6.1791 -2.0528 -0.2574 H 0 0 0 0 0 0 -4.9857 -0.5314 1.3390 H 0 0 0 0 0 0 -5.1753 0.7956 0.2179 H 0 0 0 0 0 0 -3.8316 -0.4629 -1.4922 H 0 0 0 0 0 0 -3.6419 -1.7855 -0.3672 H 0 0 0 0 0 0 -2.4401 -0.2680 1.2247 H 0 0 0 0 0 0 -2.6318 1.0615 0.1069 H 0 0 0 0 0 0 -1.2799 -0.1830 -1.6022 H 0 0 0 0 0 0 -1.0926 -1.5144 -0.4632 H 0 0 0 0 0 0 1.0020 0.3902 -1.6289 H 0 0 0 0 0 0 1.0017 -2.1025 -0.8325 H 0 0 0 0 0 0 4.1379 -0.6585 1.1651 H 0 0 0 0 0 0 4.9111 -0.8065 -0.3990 H 0 0 0 0 0 0 3.6278 0.9898 -1.3610 H 0 0 0 0 0 0 1.9609 0.9930 1.1964 H 0 0 0 0 0 0 0.5747 2.3946 -0.5854 H 0 0 0 0 0 0 0.8165 4.8662 -1.3509 H 0 0 0 0 0 0 0.0675 4.7363 0.2497 H 0 0 0 0 0 0 1.4600 5.7925 0.0076 H 0 0 0 0 0 0 5.3760 1.7624 -0.1091 H 0 0 0 0 0 0 4.0750 2.7120 0.3662 H 0 0 0 0 0 0 4.6049 1.4875 1.3277 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 M CHG 2 21 1 22 -1 M END > na_clustered_3D_MM.sdf > ZINC04646290 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 9_R_8_14_10_38 > 13_S_21_14_12_42 > 14_R_15_9_13_43 > -105.864 > 0.000105582 > 1 $$$$ ZINC04134494 3D Structure written by MMmdl. 45 45 0 0 1 0 999 V2000 6.7788 -1.2446 -0.8873 C 0 0 0 0 0 0 5.6532 -1.1594 0.1506 C 0 0 0 0 0 0 4.3796 -0.5104 -0.4110 C 0 0 0 0 0 0 3.2538 -0.4249 0.6252 C 0 0 0 0 0 0 2.1305 0.1891 0.0102 O 0 0 0 0 0 0 1.0303 0.4347 0.8773 C 0 0 2 0 0 0 0.4536 -0.8644 1.4544 C 0 0 0 0 0 0 -0.5819 -1.4836 0.8632 C 0 0 0 0 0 0 -1.0840 -0.9206 -0.4296 C 0 0 0 0 0 0 -1.3930 0.5287 -0.0517 C 0 0 1 0 0 0 -0.0390 1.2855 0.0774 C 0 0 1 0 0 0 -0.2164 2.5683 0.7596 N 0 0 0 0 0 0 -0.6912 3.7032 0.2344 C 0 0 0 0 0 0 -1.1530 3.7904 -0.9002 O 0 0 0 0 0 0 -0.6573 4.9292 1.1346 C 0 0 0 0 0 0 -3.5847 0.7604 -0.8217 C 0 3 0 0 0 0 -4.1029 -0.1323 0.0863 N 0 0 0 0 0 0 -4.5250 1.3263 -1.6370 N 0 0 0 0 0 0 -1.5840 -2.4106 1.5828 C 0 0 0 0 0 0 -1.1224 -3.3615 2.2349 O 0 0 0 0 0 0 -2.3502 1.0994 -0.9711 N 0 0 0 0 0 0 -2.7736 -2.0116 1.4666 O 0 5 0 0 0 0 6.4755 -1.8390 -1.7499 H 0 0 0 0 0 0 7.0627 -0.2546 -1.2454 H 0 0 0 0 0 0 7.6673 -1.7106 -0.4603 H 0 0 0 0 0 0 6.0021 -0.5932 1.0151 H 0 0 0 0 0 0 5.4213 -2.1620 0.5131 H 0 0 0 0 0 0 4.0269 -1.0803 -1.2716 H 0 0 0 0 0 0 4.6072 0.4914 -0.7766 H 0 0 0 0 0 0 3.5806 0.1603 1.4861 H 0 0 0 0 0 0 3.0019 -1.4255 0.9796 H 0 0 0 0 0 0 1.3962 1.0161 1.7256 H 0 0 0 0 0 0 0.7511 -1.1602 2.4509 H 0 0 0 0 0 0 -1.9252 -1.5005 -0.8118 H 0 0 0 0 0 0 -0.3040 -0.9843 -1.1909 H 0 0 0 0 0 0 -1.8250 0.5613 0.9556 H 0 0 0 0 0 0 0.3545 1.4811 -0.9227 H 0 0 0 0 0 0 0.1378 2.6059 1.7023 H 0 0 0 0 0 0 -1.2421 4.7602 2.0386 H 0 0 0 0 0 0 0.3684 5.1663 1.4175 H 0 0 0 0 0 0 -1.0730 5.7936 0.6159 H 0 0 0 0 0 0 -5.0434 -0.4748 0.1229 H 0 0 0 0 0 0 -3.4962 -0.7752 0.6383 H 0 0 0 0 0 0 -5.5156 1.1747 -1.5831 H 0 0 0 0 0 0 -4.2430 2.0291 -2.3029 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 2 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 M CHG 2 16 1 22 -1 M END > na_clustered_3D_MM.sdf > ZINC04134494 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 6_R_5_11_7_32 > 10_S_21_11_9_36 > 11_R_12_6_10_37 > -152.886 > 0.000131086 > 1 $$$$ ZINC04134495 3D Structure written by MMmdl. 45 45 0 0 1 0 999 V2000 4.8580 -0.0668 -0.2340 C 0 0 0 0 0 0 4.4182 1.2878 0.3371 C 0 0 0 0 0 0 3.0263 1.7157 -0.1508 C 0 0 2 0 0 0 2.6311 3.0959 0.3864 C 0 0 0 0 0 0 2.0885 0.7689 0.3462 O 0 0 0 0 0 0 1.2309 0.1783 -0.6228 C 0 0 2 0 0 0 0.3240 1.2182 -1.2933 C 0 0 0 0 0 0 -0.9167 1.4522 -0.8339 C 0 0 0 0 0 0 -1.3450 0.7397 0.4107 C 0 0 0 0 0 0 -1.1087 -0.7257 0.0418 C 0 0 1 0 0 0 0.4253 -0.9830 0.0888 C 0 0 1 0 0 0 0.7686 -2.2500 -0.5581 N 0 0 0 0 0 0 0.6530 -3.4774 -0.0396 C 0 0 0 0 0 0 0.1244 -3.7147 1.0433 O 0 0 0 0 0 0 1.2038 -4.6195 -0.8803 C 0 0 0 0 0 0 -3.1720 -1.6813 0.5698 C 0 3 0 0 0 0 -3.8499 -1.0011 -0.4139 N 0 0 0 0 0 0 -3.9580 -2.5364 1.2911 N 0 0 0 0 0 0 -2.0821 2.0059 -1.6793 C 0 0 0 0 0 0 -1.8970 3.0740 -2.2856 O 0 0 0 0 0 0 -1.9201 -1.5933 0.8640 N 0 0 0 0 0 0 -3.0755 1.2307 -1.6903 O 0 5 0 0 0 0 4.1785 -0.8616 0.0751 H 0 0 0 0 0 0 5.8564 -0.3299 0.1153 H 0 0 0 0 0 0 4.8789 -0.0465 -1.3237 H 0 0 0 0 0 0 4.4275 1.2435 1.4269 H 0 0 0 0 0 0 5.1493 2.0460 0.0542 H 0 0 0 0 0 0 3.0340 1.7498 -1.2421 H 0 0 0 0 0 0 3.3272 3.8648 0.0517 H 0 0 0 0 0 0 1.6367 3.3798 0.0396 H 0 0 0 0 0 0 2.6143 3.1059 1.4762 H 0 0 0 0 0 0 1.8574 -0.2454 -1.4099 H 0 0 0 0 0 0 0.6169 1.6095 -2.2575 H 0 0 0 0 0 0 -0.7217 1.0528 1.2506 H 0 0 0 0 0 0 -2.3686 1.0011 0.6823 H 0 0 0 0 0 0 -1.3855 -0.8908 -1.0062 H 0 0 0 0 0 0 0.7440 -1.0339 1.1324 H 0 0 0 0 0 0 1.2184 -2.1654 -1.4559 H 0 0 0 0 0 0 0.7007 -4.6649 -1.8459 H 0 0 0 0 0 0 2.2734 -4.4896 -1.0457 H 0 0 0 0 0 0 1.0538 -5.5726 -0.3721 H 0 0 0 0 0 0 -3.4322 -0.1870 -0.9125 H 0 0 0 0 0 0 -4.8401 -0.9899 -0.5638 H 0 0 0 0 0 0 -3.5374 -3.1111 2.0050 H 0 0 0 0 0 0 -4.9309 -2.7190 1.1262 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 2 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 M CHG 2 16 1 22 -1 M END > na_clustered_3D_MM.sdf > ZINC04134495 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_5_2_4_28 > 6_R_5_11_7_32 > 10_S_21_11_9_36 > 11_R_12_6_10_37 > -158.041 > 4.88352e-05 > 1 $$$$ ZINC04134496 3D Structure written by MMmdl. 45 45 0 0 1 0 999 V2000 3.8452 -1.5487 -0.7866 C 0 0 0 0 0 0 4.3640 -0.1219 -0.5632 C 0 0 0 0 0 0 3.5087 0.6617 0.4428 C 0 0 1 0 0 0 4.0823 2.0577 0.7161 C 0 0 0 0 0 0 2.2152 0.8089 -0.1303 O 0 0 0 0 0 0 1.1253 0.7980 0.7833 C 0 0 2 0 0 0 0.9406 -0.5899 1.4092 C 0 0 0 0 0 0 0.1358 -1.4998 0.8350 C 0 0 0 0 0 0 -0.4953 -1.1397 -0.4740 C 0 0 0 0 0 0 -1.2221 0.1615 -0.1308 C 0 0 1 0 0 0 -0.1595 1.2921 0.0019 C 0 0 1 0 0 0 -0.7122 2.4486 0.7084 N 0 0 0 0 0 0 -1.5328 3.3820 0.2142 C 0 0 0 0 0 0 -2.0246 3.3338 -0.9102 O 0 0 0 0 0 0 -1.8673 4.5436 1.1380 C 0 0 0 0 0 0 -3.3765 -0.2713 -0.9160 C 0 3 0 0 0 0 -3.6214 -1.2581 0.0095 N 0 0 0 0 0 0 -4.4329 -0.0205 -1.7470 N 0 0 0 0 0 0 -0.5602 -2.6602 1.5766 C 0 0 0 0 0 0 0.1519 -3.4209 2.2526 O 0 0 0 0 0 0 -2.2925 0.4090 -1.0689 N 0 0 0 0 0 0 -1.8133 -2.6289 1.4465 O 0 5 0 0 0 0 2.8317 -1.5402 -1.1891 H 0 0 0 0 0 0 4.4778 -2.0930 -1.4873 H 0 0 0 0 0 0 3.8189 -2.1102 0.1481 H 0 0 0 0 0 0 4.3942 0.4081 -1.5158 H 0 0 0 0 0 0 5.3924 -0.1736 -0.2044 H 0 0 0 0 0 0 3.4782 0.0985 1.3770 H 0 0 0 0 0 0 3.4729 2.6040 1.4352 H 0 0 0 0 0 0 5.0914 1.9924 1.1234 H 0 0 0 0 0 0 4.1281 2.6487 -0.1989 H 0 0 0 0 0 0 1.3510 1.4909 1.5955 H 0 0 0 0 0 0 1.3026 -0.7559 2.4142 H 0 0 0 0 0 0 -1.1247 -1.9500 -0.8443 H 0 0 0 0 0 0 0.2757 -0.9858 -1.2313 H 0 0 0 0 0 0 -1.6586 0.0796 0.8717 H 0 0 0 0 0 0 0.1466 1.6157 -0.9954 H 0 0 0 0 0 0 -0.3710 2.5801 1.6476 H 0 0 0 0 0 0 -2.3497 4.1861 2.0475 H 0 0 0 0 0 0 -0.9626 5.0878 1.4094 H 0 0 0 0 0 0 -2.5451 5.2400 0.6435 H 0 0 0 0 0 0 -2.8596 -1.6818 0.5806 H 0 0 0 0 0 0 -4.4209 -1.8599 0.0498 H 0 0 0 0 0 0 -4.3636 0.7257 -2.4216 H 0 0 0 0 0 0 -5.3396 -0.4461 -1.6861 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 2 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 M CHG 2 16 1 22 -1 M END > na_clustered_3D_MM.sdf > ZINC04134496 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_5_2_4_28 > 6_R_5_11_7_32 > 10_S_21_11_9_36 > 11_R_12_6_10_37 > -158.347 > 6.85645e-05 > 1 $$$$ ZINC03833956 3D Structure written by MMmdl. 50 50 0 0 1 0 999 V2000 -0.2397 -3.4828 -1.5067 C 0 0 0 0 0 0 -0.8264 -2.0878 -1.7781 C 0 0 0 0 0 0 -1.5669 -1.4348 -0.5792 C 0 0 0 0 0 0 -2.8386 -2.2369 -0.1907 C 0 0 0 0 0 0 -3.8715 -2.3999 -1.3168 C 0 0 0 0 0 0 -0.6446 -1.1742 0.6616 C 0 0 1 0 0 0 0.7285 -0.4747 0.3921 C 0 0 1 0 0 0 0.6918 1.0230 -0.0224 C 0 0 1 0 0 0 2.0159 1.6021 0.4701 C 0 0 0 0 0 0 2.1873 0.9206 1.8241 C 0 0 1 0 0 0 1.7488 -0.5301 1.5672 C 0 0 1 0 0 0 1.3312 -1.1530 2.7706 O 0 0 0 0 0 0 3.6109 1.0167 2.3777 C 0 0 0 0 0 0 4.3535 1.9045 1.9087 O 0 0 0 0 0 0 -0.4186 1.8708 -1.9578 C 0 3 0 0 0 0 -1.4968 2.3829 -1.2882 N 0 0 0 0 0 0 -0.4529 2.0940 -3.3060 N 0 0 0 0 0 0 -1.3357 -0.5784 1.8136 N 0 0 0 0 0 0 -2.1483 0.4820 1.8892 C 0 0 0 0 0 0 -2.4933 1.1418 0.9063 O 0 0 0 0 0 0 -2.6136 0.8835 3.2797 C 0 0 0 0 0 0 3.9029 0.1861 3.2648 O 0 5 0 0 0 0 0.5725 1.2165 -1.4614 N 0 0 0 0 0 0 0.2595 -3.8694 -2.3956 H 0 0 0 0 0 0 0.5001 -3.4659 -0.7060 H 0 0 0 0 0 0 -1.0120 -4.2020 -1.2341 H 0 0 0 0 0 0 -1.4993 -2.1578 -2.6318 H 0 0 0 0 0 0 -0.0271 -1.4383 -2.1296 H 0 0 0 0 0 0 -1.9158 -0.4707 -0.9398 H 0 0 0 0 0 0 -2.5613 -3.2182 0.1957 H 0 0 0 0 0 0 -3.3511 -1.7432 0.6338 H 0 0 0 0 0 0 -4.1462 -1.4373 -1.7480 H 0 0 0 0 0 0 -3.5058 -3.0439 -2.1162 H 0 0 0 0 0 0 -4.7830 -2.8591 -0.9328 H 0 0 0 0 0 0 -0.3813 -2.1680 1.0263 H 0 0 0 0 0 0 1.2317 -1.0265 -0.4012 H 0 0 0 0 0 0 -0.0618 1.5491 0.5561 H 0 0 0 0 0 0 2.8452 1.3338 -0.1887 H 0 0 0 0 0 0 2.0060 2.6882 0.5690 H 0 0 0 0 0 0 1.5185 1.3907 2.5456 H 0 0 0 0 0 0 2.6194 -1.0974 1.2276 H 0 0 0 0 0 0 2.0856 -1.0290 3.3540 H 0 0 0 0 0 0 -1.7392 2.0254 -0.3577 H 0 0 0 0 0 0 -2.2900 2.8290 -1.7100 H 0 0 0 0 0 0 0.3198 1.7948 -3.8814 H 0 0 0 0 0 0 -1.1218 2.6652 -3.7910 H 0 0 0 0 0 0 -0.9989 -0.9518 2.6955 H 0 0 0 0 0 0 -1.7581 1.1306 3.9094 H 0 0 0 0 0 0 -3.2659 1.7557 3.2325 H 0 0 0 0 0 0 -3.1660 0.0686 3.7478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 6 35 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 2 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 M CHG 2 15 1 22 -1 M END > na_clustered_3D_MM.sdf > ZINC03833956 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 6_S_18_7_3_35 > 7_R_11_6_8_36 > 8_R_23_7_9_37 > 10_S_13_11_9_40 > 11_S_12_10_7_41 > -75.2313 > 8.9916e-05 > 1 $$$$ ZINC04134500 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 -2.2574 3.9624 -0.5299 C 0 0 0 0 0 0 -2.0911 2.4556 -0.6520 C 0 0 0 0 0 0 -2.7188 1.8366 -1.5098 O 0 0 0 0 0 0 -1.2658 1.8762 0.2263 N 0 0 0 0 0 0 -0.7247 0.5122 0.2752 C 0 0 1 0 0 0 -1.6239 -0.6099 -0.2888 C 0 0 1 0 0 0 -0.8464 -1.9032 -0.3229 C 0 0 0 0 0 0 0.4893 -1.9730 -0.1790 C 0 0 0 0 0 0 1.2577 -0.8396 -0.0479 O 0 0 0 0 0 0 0.6733 0.4112 -0.3779 C 0 0 2 0 0 0 1.7008 1.4982 0.0243 C 0 0 2 0 0 0 3.1651 1.1100 -0.2961 C 0 0 1 0 0 0 4.1208 2.3132 -0.3173 C 0 0 0 0 0 0 5.4204 1.7889 -0.4560 O 0 0 0 0 0 0 3.6412 0.2220 0.7142 O 0 0 0 0 0 0 1.6481 1.7576 1.4135 O 0 0 0 0 0 0 1.2574 -3.3234 -0.1876 C 0 0 0 0 0 0 0.5559 -4.3476 -0.3335 O 0 0 0 0 0 0 -3.9753 -0.7407 0.0605 C 0 3 0 0 0 0 -4.3127 -0.4041 -1.2231 N 0 0 0 0 0 0 -5.0484 -1.0229 0.8590 N 0 0 0 0 0 0 2.4937 -3.2214 -0.0447 O 0 5 0 0 0 0 -2.7924 -0.8042 0.5577 N 0 0 0 0 0 0 -1.2932 4.4623 -0.6277 H 0 0 0 0 0 0 -2.9142 4.3415 -1.3135 H 0 0 0 0 0 0 -2.6898 4.2257 0.4354 H 0 0 0 0 0 0 -0.8052 2.4888 0.8889 H 0 0 0 0 0 0 -0.5753 0.3080 1.3376 H 0 0 0 0 0 0 -1.8451 -0.4280 -1.3402 H 0 0 0 0 0 0 -1.3920 -2.8279 -0.4586 H 0 0 0 0 0 0 0.5673 0.4409 -1.4641 H 0 0 0 0 0 0 1.4407 2.4169 -0.5031 H 0 0 0 0 0 0 3.2113 0.6050 -1.2640 H 0 0 0 0 0 0 3.8967 2.9945 -1.1386 H 0 0 0 0 0 0 4.0588 2.8789 0.6137 H 0 0 0 0 0 0 5.4060 0.9963 0.0761 H 0 0 0 0 0 0 3.2357 -0.6353 0.5542 H 0 0 0 0 0 0 2.2976 1.1472 1.7652 H 0 0 0 0 0 0 -3.6496 0.1917 -1.7177 H 0 0 0 0 0 0 -5.2498 -0.2417 -1.5420 H 0 0 0 0 0 0 -4.8878 -1.3483 1.8006 H 0 0 0 0 0 0 -5.9914 -1.1618 0.5422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 2 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 M CHG 2 19 1 22 -1 M END > na_clustered_3D_MM.sdf > ZINC04134500 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 5_S_4_10_6_28 > 6_R_23_5_7_29 > 10_S_9_11_5_31 > 11_R_16_12_10_32 > 12_R_15_11_13_33 > -117.622 > 9.26212e-05 > 1 $$$$ ZINC04646291 3D Structure written by MMmdl. 53 53 0 0 1 0 999 V2000 -9.7038 -0.5779 0.4008 C 0 0 0 0 0 0 -8.4111 -1.0247 -0.2915 C 0 0 0 0 0 0 -7.1630 -0.3638 0.3108 C 0 0 0 0 0 0 -5.8686 -0.8119 -0.3830 C 0 0 0 0 0 0 -4.6199 -0.1519 0.2192 C 0 0 0 0 0 0 -3.3259 -0.6005 -0.4756 C 0 0 0 0 0 0 -2.0752 0.0577 0.1250 C 0 0 0 0 0 0 -0.7839 -0.3890 -0.5687 C 0 0 0 0 0 0 0.3056 0.2792 0.0530 O 0 0 0 0 0 0 1.5655 0.1146 -0.5886 C 0 0 2 0 0 0 2.0835 -1.3088 -0.5580 C 0 0 0 0 0 0 3.3504 -1.6432 -0.2605 C 0 0 0 0 0 0 4.3983 -0.6187 0.1065 C 0 0 0 0 0 0 4.0035 0.8071 -0.2767 C 0 0 1 0 0 0 2.5248 1.1094 0.1077 C 0 0 1 0 0 0 2.0149 2.4439 -0.2356 N 0 0 0 0 0 0 2.4728 3.6679 0.0414 C 0 0 0 0 0 0 3.5736 3.8692 0.5486 O 0 0 0 0 0 0 1.5684 4.8363 -0.3177 C 0 0 0 0 0 0 3.8595 -3.1083 -0.2657 C 0 0 0 0 0 0 3.2608 -3.8840 -1.0350 O 0 0 0 0 0 0 4.9693 1.6992 0.3746 N 0 3 0 0 0 0 4.8410 -3.3228 0.4754 O 0 5 0 0 0 0 -10.5719 -1.0629 -0.0466 H 0 0 0 0 0 0 -9.6924 -0.8324 1.4611 H 0 0 0 0 0 0 -9.8459 0.4998 0.3158 H 0 0 0 0 0 0 -8.4739 -0.7907 -1.3551 H 0 0 0 0 0 0 -8.3224 -2.1097 -0.2203 H 0 0 0 0 0 0 -7.1052 -0.6000 1.3744 H 0 0 0 0 0 0 -7.2567 0.7208 0.2405 H 0 0 0 0 0 0 -5.9272 -0.5776 -1.4468 H 0 0 0 0 0 0 -5.7759 -1.8967 -0.3115 H 0 0 0 0 0 0 -4.5620 -0.3894 1.2826 H 0 0 0 0 0 0 -4.7137 0.9328 0.1500 H 0 0 0 0 0 0 -3.3842 -0.3673 -1.5396 H 0 0 0 0 0 0 -3.2325 -1.6854 -0.4036 H 0 0 0 0 0 0 -2.0105 -0.1831 1.1870 H 0 0 0 0 0 0 -2.1643 1.1423 0.0584 H 0 0 0 0 0 0 -0.8263 -0.1432 -1.6310 H 0 0 0 0 0 0 -0.6774 -1.4706 -0.4816 H 0 0 0 0 0 0 1.4676 0.3817 -1.6429 H 0 0 0 0 0 0 1.4062 -2.1059 -0.8331 H 0 0 0 0 0 0 4.5575 -0.7200 1.1818 H 0 0 0 0 0 0 5.3396 -0.8937 -0.3752 H 0 0 0 0 0 0 4.1038 0.9248 -1.3573 H 0 0 0 0 0 0 2.4172 0.9791 1.1867 H 0 0 0 0 0 0 1.0763 2.4007 -0.6138 H 0 0 0 0 0 0 1.3786 4.8622 -1.3909 H 0 0 0 0 0 0 0.6143 4.7576 0.2043 H 0 0 0 0 0 0 2.0315 5.7816 -0.0323 H 0 0 0 0 0 0 5.8587 1.6658 -0.0956 H 0 0 0 0 0 0 4.5752 2.6465 0.3640 H 0 0 0 0 0 0 5.0704 1.4162 1.3365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 M CHG 2 22 1 23 -1 M END > na_clustered_3D_MM.sdf > ZINC04646291 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_9_15_11_41 > 14_S_22_15_13_45 > 15_R_16_10_14_46 > -105.555 > 4.03267e-05 > 1 $$$$ ZINC04646292 3D Structure written by MMmdl. 56 56 0 0 1 0 999 V2000 -10.5251 -0.8911 -0.1665 C 0 0 0 0 0 0 -9.2591 -0.2727 0.4372 C 0 0 0 0 0 0 -7.9799 -0.7486 -0.2659 C 0 0 0 0 0 0 -6.7117 -0.1293 0.3388 C 0 0 0 0 0 0 -5.4325 -0.6056 -0.3643 C 0 0 0 0 0 0 -4.1641 0.0134 0.2402 C 0 0 0 0 0 0 -2.8852 -0.4637 -0.4638 C 0 0 0 0 0 0 -1.6149 0.1538 0.1387 C 0 0 0 0 0 0 -0.3387 -0.3214 -0.5639 C 0 0 0 0 0 0 0.7708 0.3105 0.0602 O 0 0 0 0 0 0 2.0237 0.1170 -0.5871 C 0 0 2 0 0 0 2.5023 -1.3203 -0.5709 C 0 0 0 0 0 0 3.7604 -1.6921 -0.2808 C 0 0 0 0 0 0 4.8374 -0.7002 0.0917 C 0 0 0 0 0 0 4.4808 0.7393 -0.2775 C 0 0 1 0 0 0 3.0122 1.0788 0.1146 C 0 0 1 0 0 0 2.5383 2.4299 -0.2151 N 0 0 0 0 0 0 3.0306 3.6382 0.0714 C 0 0 0 0 0 0 4.1380 3.8044 0.5767 O 0 0 0 0 0 0 2.1577 4.8343 -0.2743 C 0 0 0 0 0 0 4.2289 -3.1705 -0.3007 C 0 0 0 0 0 0 3.6067 -3.9226 -1.0748 O 0 0 0 0 0 0 5.4729 1.5986 0.3784 N 0 3 0 0 0 0 5.2064 -3.4187 0.4352 O 0 5 0 0 0 0 -11.4166 -0.5366 0.3517 H 0 0 0 0 0 0 -10.6287 -0.6306 -1.2202 H 0 0 0 0 0 0 -10.5085 -1.9788 -0.0902 H 0 0 0 0 0 0 -9.2089 -0.5216 1.4982 H 0 0 0 0 0 0 -9.3276 0.8145 0.3791 H 0 0 0 0 0 0 -8.0350 -0.5008 -1.3270 H 0 0 0 0 0 0 -7.9164 -1.8362 -0.2068 H 0 0 0 0 0 0 -6.6570 -0.3786 1.3996 H 0 0 0 0 0 0 -6.7755 0.9581 0.2804 H 0 0 0 0 0 0 -5.4881 -0.3586 -1.4255 H 0 0 0 0 0 0 -5.3695 -1.6933 -0.3046 H 0 0 0 0 0 0 -4.1093 -0.2367 1.3008 H 0 0 0 0 0 0 -4.2281 1.1008 0.1825 H 0 0 0 0 0 0 -2.9407 -0.2182 -1.5252 H 0 0 0 0 0 0 -2.8216 -1.5514 -0.4031 H 0 0 0 0 0 0 -1.5533 -0.0993 1.1981 H 0 0 0 0 0 0 -1.6743 1.2410 0.0832 H 0 0 0 0 0 0 -0.3779 -0.0642 -1.6236 H 0 0 0 0 0 0 -0.2617 -1.4064 -0.4877 H 0 0 0 0 0 0 1.9297 0.3961 -1.6387 H 0 0 0 0 0 0 1.8024 -2.0960 -0.8507 H 0 0 0 0 0 0 4.9971 -0.8155 1.1655 H 0 0 0 0 0 0 5.7692 -0.9967 -0.3957 H 0 0 0 0 0 0 4.5809 0.8639 -1.3573 H 0 0 0 0 0 0 2.9045 0.9418 1.1928 H 0 0 0 0 0 0 1.5977 2.4159 -0.5906 H 0 0 0 0 0 0 1.9654 4.8751 -1.3467 H 0 0 0 0 0 0 1.2033 4.7772 0.2500 H 0 0 0 0 0 0 2.6476 5.7639 0.0180 H 0 0 0 0 0 0 6.3595 1.5450 -0.0953 H 0 0 0 0 0 0 5.1050 2.5564 0.3776 H 0 0 0 0 0 0 5.5693 1.3042 1.3373 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 M CHG 2 23 1 24 -1 M END > na_clustered_3D_MM.sdf > ZINC04646292 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 11_R_10_16_12_44 > 15_S_23_16_14_48 > 16_R_17_11_15_49 > -105.241 > 4.3814e-05 > 1 $$$$ ZINC04646293 3D Structure written by MMmdl. 59 59 0 0 1 0 999 V2000 -11.3365 -0.3389 0.4000 C 0 0 0 0 0 0 -10.0554 -0.8130 -0.2956 C 0 0 0 0 0 0 -8.7895 -0.2089 0.3287 C 0 0 0 0 0 0 -7.5066 -0.6842 -0.3683 C 0 0 0 0 0 0 -6.2402 -0.0807 0.2558 C 0 0 0 0 0 0 -4.9576 -0.5562 -0.4417 C 0 0 0 0 0 0 -3.6909 0.0469 0.1823 C 0 0 0 0 0 0 -2.4087 -0.4291 -0.5162 C 0 0 0 0 0 0 -1.1401 0.1723 0.1060 C 0 0 0 0 0 0 0.1395 -0.3016 -0.5913 C 0 0 0 0 0 0 1.2472 0.3147 0.0514 O 0 0 0 0 0 0 2.5047 0.1223 -0.5872 C 0 0 2 0 0 0 2.9740 -1.3182 -0.5870 C 0 0 0 0 0 0 4.2271 -1.7021 -0.2908 C 0 0 0 0 0 0 5.3068 -0.7226 0.1054 C 0 0 0 0 0 0 4.9628 0.7243 -0.2467 C 0 0 1 0 0 0 3.4928 1.0677 0.1369 C 0 0 1 0 0 0 3.0305 2.4263 -0.1780 N 0 0 0 0 0 0 3.5278 3.6272 0.1300 C 0 0 0 0 0 0 4.6316 3.7793 0.6476 O 0 0 0 0 0 0 2.6656 4.8337 -0.2067 C 0 0 0 0 0 0 4.6863 -3.1832 -0.3273 C 0 0 0 0 0 0 4.0664 -3.9202 -1.1176 O 0 0 0 0 0 0 5.9542 1.5679 0.4302 N 0 3 0 0 0 0 5.6556 -3.4479 0.4136 O 0 5 0 0 0 0 -11.3403 -0.6182 1.4541 H 0 0 0 0 0 0 -11.4414 0.7448 0.3396 H 0 0 0 0 0 0 -12.2178 -0.7834 -0.0634 H 0 0 0 0 0 0 -10.1036 -0.5520 -1.3537 H 0 0 0 0 0 0 -10.0037 -1.9017 -0.2496 H 0 0 0 0 0 0 -8.7461 -0.4712 1.3869 H 0 0 0 0 0 0 -8.8459 0.8796 0.2831 H 0 0 0 0 0 0 -7.5503 -0.4228 -1.4266 H 0 0 0 0 0 0 -7.4506 -1.7728 -0.3221 H 0 0 0 0 0 0 -6.1968 -0.3436 1.3137 H 0 0 0 0 0 0 -6.2966 1.0079 0.2105 H 0 0 0 0 0 0 -5.0018 -0.2953 -1.5001 H 0 0 0 0 0 0 -4.9020 -1.6449 -0.3953 H 0 0 0 0 0 0 -3.6474 -0.2171 1.2400 H 0 0 0 0 0 0 -3.7476 1.1354 0.1381 H 0 0 0 0 0 0 -2.4528 -0.1694 -1.5748 H 0 0 0 0 0 0 -2.3524 -1.5179 -0.4692 H 0 0 0 0 0 0 -1.0898 -0.0951 1.1624 H 0 0 0 0 0 0 -1.1922 1.2606 0.0644 H 0 0 0 0 0 0 0.1117 -0.0300 -1.6477 H 0 0 0 0 0 0 0.2090 -1.3880 -0.5289 H 0 0 0 0 0 0 2.4221 0.4167 -1.6356 H 0 0 0 0 0 0 2.2719 -2.0853 -0.8841 H 0 0 0 0 0 0 5.4560 -0.8539 1.1789 H 0 0 0 0 0 0 6.2411 -1.0182 -0.3776 H 0 0 0 0 0 0 5.0735 0.8634 -1.3237 H 0 0 0 0 0 0 3.3744 0.9163 1.2120 H 0 0 0 0 0 0 2.0933 2.4237 -0.5621 H 0 0 0 0 0 0 2.4834 4.8908 -1.2801 H 0 0 0 0 0 0 1.7062 4.7754 0.3081 H 0 0 0 0 0 0 3.1587 5.7559 0.1031 H 0 0 0 0 0 0 6.8448 1.5152 -0.0361 H 0 0 0 0 0 0 5.5925 2.5279 0.4396 H 0 0 0 0 0 0 6.0400 1.2594 1.3858 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 24 57 1 0 0 0 24 58 1 0 0 0 24 59 1 0 0 0 M CHG 2 24 1 25 -1 M END > na_clustered_3D_MM.sdf > ZINC04646293 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 12_R_11_17_13_47 > 16_S_24_17_15_51 > 17_R_18_12_16_52 > -104.931 > 5.32648e-05 > 1 $$$$ ZINC04646294 3D Structure written by MMmdl. 59 59 0 0 1 0 999 V2000 -8.0212 -0.7881 1.3998 C 0 0 0 0 0 0 -6.4998 -0.8918 1.5553 C 0 0 0 0 0 0 -5.7652 0.3208 0.9662 C 0 0 0 0 0 0 -4.2416 0.2154 1.1204 C 0 0 0 0 0 0 -3.5056 1.4245 0.5255 C 0 0 0 0 0 0 -1.9812 1.2980 0.6516 C 0 0 0 0 0 0 -1.2311 2.4809 0.0188 C 0 0 0 0 0 0 0.3033 2.3871 0.1290 C 0 0 2 0 0 0 0.9704 3.6575 -0.4256 C 0 0 0 0 0 0 2.4977 3.6585 -0.2800 C 0 0 0 0 0 0 0.7482 1.2939 -0.6692 O 0 0 0 0 0 0 1.1823 0.1382 0.0440 C 0 0 2 0 0 0 2.5231 0.3290 0.7257 C 0 0 0 0 0 0 3.5310 -0.5628 0.6727 C 0 0 0 0 0 0 3.4242 -1.8725 -0.0830 C 0 0 0 0 0 0 1.9763 -2.2281 -0.4144 C 0 0 1 0 0 0 1.2477 -0.9893 -1.0040 C 0 0 1 0 0 0 -0.0960 -1.1518 -1.5786 N 0 0 0 0 0 0 -0.9596 -2.1731 -1.5777 C 0 0 0 0 0 0 -0.6482 -3.3121 -1.2366 O 0 0 0 0 0 0 -2.3723 -1.8786 -2.0587 C 0 0 0 0 0 0 4.8935 -0.3373 1.3796 C 0 0 0 0 0 0 4.8735 0.4305 2.3605 O 0 0 0 0 0 0 1.9725 -3.3881 -1.3119 N 0 3 0 0 0 0 5.8472 -0.9796 0.8929 O 0 5 0 0 0 0 -8.4110 0.0949 1.9074 H 0 0 0 0 0 0 -8.3089 -0.7255 0.3499 H 0 0 0 0 0 0 -8.5164 -1.6604 1.8274 H 0 0 0 0 0 0 -6.1511 -1.8049 1.0711 H 0 0 0 0 0 0 -6.2538 -0.9915 2.6135 H 0 0 0 0 0 0 -6.1175 1.2308 1.4544 H 0 0 0 0 0 0 -6.0188 0.4206 -0.0902 H 0 0 0 0 0 0 -3.8926 -0.6991 0.6394 H 0 0 0 0 0 0 -3.9896 0.1219 2.1780 H 0 0 0 0 0 0 -3.8389 2.3360 1.0243 H 0 0 0 0 0 0 -3.7761 1.5325 -0.5258 H 0 0 0 0 0 0 -1.6704 0.3710 0.1756 H 0 0 0 0 0 0 -1.7050 1.2145 1.7039 H 0 0 0 0 0 0 -1.5626 3.3995 0.5051 H 0 0 0 0 0 0 -1.5125 2.5764 -1.0305 H 0 0 0 0 0 0 0.5849 2.2733 1.1778 H 0 0 0 0 0 0 0.7095 3.7824 -1.4770 H 0 0 0 0 0 0 0.5743 4.5309 0.0940 H 0 0 0 0 0 0 2.9281 4.5785 -0.6751 H 0 0 0 0 0 0 2.7974 3.5773 0.7655 H 0 0 0 0 0 0 2.9496 2.8255 -0.8194 H 0 0 0 0 0 0 0.4624 -0.1224 0.8208 H 0 0 0 0 0 0 2.6705 1.2302 1.3051 H 0 0 0 0 0 0 4.0350 -1.7691 -0.9818 H 0 0 0 0 0 0 3.8815 -2.6613 0.5185 H 0 0 0 0 0 0 1.4691 -2.5228 0.5067 H 0 0 0 0 0 0 1.8635 -0.6197 -1.8266 H 0 0 0 0 0 0 -0.4742 -0.2577 -1.8702 H 0 0 0 0 0 0 -2.7253 -0.9175 -1.6837 H 0 0 0 0 0 0 -2.4077 -1.8605 -3.1480 H 0 0 0 0 0 0 -3.0616 -2.6479 -1.7085 H 0 0 0 0 0 0 2.4082 -3.1479 -2.1869 H 0 0 0 0 0 0 2.4447 -4.1592 -0.8678 H 0 0 0 0 0 0 0.9822 -3.6071 -1.4465 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 24 57 1 0 0 0 24 58 1 0 0 0 24 59 1 0 0 0 M CHG 2 24 1 25 -1 M END > na_clustered_3D_MM.sdf > ZINC04646294 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 8_S_11_7_9_41 > 12_R_11_17_13_47 > 16_S_24_17_15_51 > 17_R_18_12_16_52 > -109.231 > 0.000122402 > 1 $$$$ fmcs-1.0/sample_files/p38_clustered_3D_MM_9.sdf000755 000770 000024 00000653277 11754344114 021550 0ustar00dalkestaff000000 000000 ZINC03832128 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -6.0735 0.1396 0.0485 C 0 0 0 0 0 0 -5.2812 1.2175 0.4849 C 0 0 0 0 0 0 -3.8766 1.1081 0.4812 C 0 0 0 0 0 0 -3.2462 -0.0793 0.0417 C 0 0 0 0 0 0 -4.0536 -1.1544 -0.3901 C 0 0 0 0 0 0 -5.4581 -1.0478 -0.3888 C 0 0 0 0 0 0 -1.7915 -0.2106 0.0279 C 0 0 0 0 0 0 -0.9650 -1.3013 0.0293 C 0 0 0 0 0 0 0.3808 -0.8305 -0.0026 C 0 0 0 0 0 0 0.3628 0.5428 -0.0190 C 0 0 0 0 0 0 -0.9727 0.9011 -0.0072 N 0 0 0 0 0 0 1.4009 1.5703 -0.0134 C 0 0 0 0 0 0 2.5058 1.4782 0.8569 C 0 0 0 0 0 0 3.4858 2.4852 0.8330 C 0 0 0 0 0 0 3.3266 3.5549 -0.0625 C 0 0 0 0 0 0 2.2782 3.6596 -0.8999 N 0 0 0 0 0 0 1.3470 2.6864 -0.8742 C 0 0 0 0 0 0 1.5711 -1.7025 -0.0196 C 0 0 0 0 0 0 2.7103 -1.3968 -0.7892 C 0 0 0 0 0 0 3.8102 -2.2699 -0.7686 C 0 0 0 0 0 0 3.8371 -3.4014 -0.0410 N 0 0 0 0 0 0 2.7483 -3.7037 0.6894 C 0 0 0 0 0 0 1.6011 -2.8939 0.7301 C 0 0 0 0 0 0 -7.1510 0.2223 0.0510 H 0 0 0 0 0 0 -5.7515 2.1283 0.8262 H 0 0 0 0 0 0 -3.2913 1.9436 0.8334 H 0 0 0 0 0 0 -3.5954 -2.0703 -0.7332 H 0 0 0 0 0 0 -6.0625 -1.8780 -0.7245 H 0 0 0 0 0 0 -1.2878 -2.3315 0.0472 H 0 0 0 0 0 0 -1.3211 1.8484 -0.0130 H 0 0 0 0 0 0 2.6011 0.6438 1.5367 H 0 0 0 0 0 0 4.3432 2.4394 1.4878 H 0 0 0 0 0 0 4.0593 4.3471 -0.1070 H 0 0 0 0 0 0 0.5254 2.8048 -1.5656 H 0 0 0 0 0 0 2.7418 -0.5060 -1.3988 H 0 0 0 0 0 0 4.6925 -2.0529 -1.3524 H 0 0 0 0 0 0 2.7931 -4.6186 1.2616 H 0 0 0 0 0 0 0.7582 -3.1843 1.3390 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC03832128 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -46.2565 > 9.54053e-05 > 1 $$$$ ZINC03815736 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 6.1989 -0.8130 -0.0915 C 0 0 0 0 0 0 5.7093 0.5003 0.0377 C 0 0 0 0 0 0 4.3206 0.7352 0.0634 C 0 0 0 0 0 0 3.4084 -0.3390 -0.0398 C 0 0 0 0 0 0 3.9096 -1.6554 -0.1691 C 0 0 0 0 0 0 5.2988 -1.8903 -0.1951 C 0 0 0 0 0 0 1.9678 -0.0824 -0.0081 C 0 0 0 0 0 0 1.4186 1.1296 0.0208 N 0 0 0 0 0 0 0.0296 0.9503 0.0450 C 0 0 0 0 0 0 -0.2211 -0.4095 0.0188 C 0 0 0 0 0 0 1.0166 -1.0216 -0.0053 N 0 0 0 0 0 0 -1.4363 -1.2162 -0.0135 C 0 0 0 0 0 0 -2.4727 -0.9128 -0.9237 C 0 0 0 0 0 0 -3.6433 -1.6953 -0.9624 C 0 0 0 0 0 0 -3.7872 -2.7916 -0.0932 C 0 0 0 0 0 0 -2.7592 -3.1043 0.8146 C 0 0 0 0 0 0 -1.5882 -2.3218 0.8532 C 0 0 0 0 0 0 -4.9115 -3.5442 -0.1298 F 0 0 0 0 0 0 -0.8665 2.1143 0.0996 C 0 0 0 0 0 0 -0.4420 3.3656 -0.3893 C 0 0 0 0 0 0 -1.3207 4.4572 -0.3211 C 0 0 0 0 0 0 -2.5627 4.3700 0.1903 N 0 0 0 0 0 0 -2.9686 3.1776 0.6640 C 0 0 0 0 0 0 -2.1631 2.0282 0.6422 C 0 0 0 0 0 0 7.2644 -0.9929 -0.1117 H 0 0 0 0 0 0 6.3976 1.3295 0.1173 H 0 0 0 0 0 0 3.9539 1.7472 0.1637 H 0 0 0 0 0 0 3.2400 -2.4973 -0.2531 H 0 0 0 0 0 0 5.6759 -2.8980 -0.2956 H 0 0 0 0 0 0 1.1702 -2.0154 -0.0437 H 0 0 0 0 0 0 -2.3764 -0.0749 -1.6003 H 0 0 0 0 0 0 -4.4340 -1.4582 -1.6588 H 0 0 0 0 0 0 -2.8759 -3.9451 1.4821 H 0 0 0 0 0 0 -0.8139 -2.5706 1.5647 H 0 0 0 0 0 0 0.5469 3.4858 -0.8072 H 0 0 0 0 0 0 -1.0193 5.4269 -0.6890 H 0 0 0 0 0 0 -3.9669 3.1385 1.0742 H 0 0 0 0 0 0 -2.5400 1.0992 1.0439 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC03815736 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -24.3964 > 0.000127305 > 1 $$$$ ZINC03832064 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -3.7533 3.5818 -0.0544 C 0 0 0 0 0 0 -2.6659 3.6838 0.8337 C 0 0 0 0 0 0 -1.6786 2.6792 0.8572 C 0 0 0 0 0 0 -1.7690 1.5627 -0.0030 C 0 0 0 0 0 0 -2.8620 1.4719 -0.8913 C 0 0 0 0 0 0 -3.8511 2.4742 -0.9174 C 0 0 0 0 0 0 -0.7430 0.5262 0.0160 C 0 0 0 0 0 0 -0.7619 -0.8463 0.0126 C 0 0 0 0 0 0 0.5852 -1.3167 -0.0075 C 0 0 0 0 0 0 1.4109 -0.2247 -0.0131 C 0 0 0 0 0 0 0.5895 0.8855 0.0065 N 0 0 0 0 0 0 2.8651 -0.0911 -0.0218 C 0 0 0 0 0 0 3.6727 -1.1569 0.4306 C 0 0 0 0 0 0 5.0767 -1.0479 0.4349 C 0 0 0 0 0 0 5.6924 0.1334 -0.0189 C 0 0 0 0 0 0 4.8995 1.2027 -0.4754 C 0 0 0 0 0 0 3.4955 1.0900 -0.4764 C 0 0 0 0 0 0 7.0270 0.2392 -0.0172 N 0 0 0 0 0 0 -1.9547 -1.7142 0.0336 C 0 0 0 0 0 0 -3.1090 -1.3841 0.7698 C 0 0 0 0 0 0 -4.2097 -2.2559 0.7542 C 0 0 0 0 0 0 -4.2224 -3.4125 0.0666 N 0 0 0 0 0 0 -3.1193 -3.7382 -0.6315 C 0 0 0 0 0 0 -1.9708 -2.9305 -0.6761 C 0 0 0 0 0 0 -4.5124 4.3507 -0.0726 H 0 0 0 0 0 0 -2.5911 4.5309 1.5001 H 0 0 0 0 0 0 -0.8554 2.7623 1.5517 H 0 0 0 0 0 0 -2.9442 0.6250 -1.5578 H 0 0 0 0 0 0 -4.6843 2.3913 -1.6002 H 0 0 0 0 0 0 0.9090 -2.3468 -0.0132 H 0 0 0 0 0 0 0.9166 1.8396 0.0040 H 0 0 0 0 0 0 3.2157 -2.0681 0.7865 H 0 0 0 0 0 0 5.6699 -1.8774 0.7905 H 0 0 0 0 0 0 5.3574 2.1145 -0.8296 H 0 0 0 0 0 0 2.9108 1.9189 -0.8438 H 0 0 0 0 0 0 7.6150 -0.5462 0.2211 H 0 0 0 0 0 0 7.4923 1.0373 -0.4242 H 0 0 0 0 0 0 -3.1552 -0.4712 1.3449 H 0 0 0 0 0 0 -5.1042 -2.0180 1.3108 H 0 0 0 0 0 0 -3.1530 -4.6718 -1.1734 H 0 0 0 0 0 0 -1.1168 -3.2413 -1.2586 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC03832064 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -34.5009 > 0.000109969 > 1 $$$$ ZINC03815693 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.5651 -0.9430 1.0619 C 0 0 0 0 0 0 -3.6681 -1.8141 1.1552 C 0 0 0 0 0 0 -3.6665 -3.0313 0.4510 C 0 0 0 0 0 0 -2.5609 -3.3759 -0.3472 C 0 0 0 0 0 0 -1.4572 -2.5052 -0.4408 C 0 0 0 0 0 0 -1.4506 -1.2785 0.2611 C 0 0 0 0 0 0 -0.3074 -0.3791 0.1747 C 0 0 0 0 0 0 -0.1708 0.9850 -0.0238 C 0 0 0 0 0 0 1.1980 1.2952 0.0447 N 0 0 0 0 0 0 1.8266 0.1485 0.2533 C 0 0 0 0 0 0 0.9716 -0.8746 0.3491 N 0 0 0 0 0 0 3.3127 0.0496 0.4405 C 0 0 1 0 0 0 3.8282 -1.4000 0.5781 C 0 0 0 0 0 0 5.3602 -1.4273 0.7222 C 0 0 0 0 0 0 6.0461 -0.6777 -0.4344 C 0 0 0 0 0 0 4.0530 0.7621 -0.7164 C 0 0 0 0 0 0 -1.1591 2.0424 -0.2825 C 0 0 0 0 0 0 -2.3942 1.7661 -0.8984 C 0 0 0 0 0 0 -3.2935 2.8211 -1.1219 C 0 0 0 0 0 0 -3.0278 4.0946 -0.7791 N 0 0 0 0 0 0 -1.8475 4.3633 -0.1933 C 0 0 0 0 0 0 -0.8835 3.3779 0.0724 C 0 0 0 0 0 0 -4.7246 -3.8695 0.5407 F 0 0 0 0 0 0 5.5251 0.7049 -0.5452 N 0 3 0 0 0 0 -2.5851 -0.0125 1.6122 H 0 0 0 0 0 0 -4.5195 -1.5531 1.7668 H 0 0 0 0 0 0 -2.5694 -4.3103 -0.8889 H 0 0 0 0 0 0 -0.6251 -2.7850 -1.0699 H 0 0 0 0 0 0 1.1786 -1.8390 0.5624 H 0 0 0 0 0 0 3.5339 0.5773 1.3704 H 0 0 0 0 0 0 3.3733 -1.8838 1.4447 H 0 0 0 0 0 0 3.5351 -1.9868 -0.2948 H 0 0 0 0 0 0 5.7099 -2.4614 0.7529 H 0 0 0 0 0 0 5.6487 -0.9867 1.6786 H 0 0 0 0 0 0 5.8804 -1.2056 -1.3758 H 0 0 0 0 0 0 7.1262 -0.6495 -0.2781 H 0 0 0 0 0 0 3.7776 0.3119 -1.6722 H 0 0 0 0 0 0 3.7485 1.8093 -0.7696 H 0 0 0 0 0 0 -2.6603 0.7637 -1.2008 H 0 0 0 0 0 0 -4.2488 2.6380 -1.5913 H 0 0 0 0 0 0 -1.6650 5.3947 0.0700 H 0 0 0 0 0 0 0.0491 3.6456 0.5453 H 0 0 0 0 0 0 5.9620 1.1624 -1.3349 H 0 0 0 0 0 0 5.7727 1.2183 0.2900 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 24 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 24 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M CHG 1 24 1 M END > p38_clustered_3D_MM.sdf > ZINC03815693 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 12_S_10_16_13_30 > 8.30483 > 7.93769e-05 > 1 $$$$ ZINC03815735 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 6.0895 0.5656 -0.0216 C 0 0 0 0 0 0 5.5577 -0.7307 0.1127 C 0 0 0 0 0 0 4.1622 -0.9232 0.1123 C 0 0 0 0 0 0 3.2852 0.1766 -0.0224 C 0 0 0 0 0 0 3.8289 1.4755 -0.1565 C 0 0 0 0 0 0 5.2248 1.6682 -0.1561 C 0 0 0 0 0 0 1.8370 -0.0361 -0.0201 C 0 0 0 0 0 0 1.2501 -1.2275 0.0683 N 0 0 0 0 0 0 -0.1328 -1.0056 0.0406 C 0 0 0 0 0 0 -0.3408 0.3558 -0.0847 C 0 0 0 0 0 0 0.9156 0.9282 -0.1084 N 0 0 0 0 0 0 -1.5273 1.1951 -0.2099 C 0 0 0 0 0 0 -2.5768 0.8323 -1.0820 C 0 0 0 0 0 0 -3.7154 1.6508 -1.2097 C 0 0 0 0 0 0 -3.8138 2.8448 -0.4710 C 0 0 0 0 0 0 -2.7693 3.2177 0.3964 C 0 0 0 0 0 0 -1.6337 2.3969 0.5246 C 0 0 0 0 0 0 -2.8451 4.3715 1.1172 O 0 0 0 0 0 0 -1.0653 -2.1363 0.1488 C 0 0 0 0 0 0 -2.3607 -1.9810 0.6781 C 0 0 0 0 0 0 -3.2025 -3.1014 0.7545 C 0 0 0 0 0 0 -2.8330 -4.3292 0.3456 N 0 0 0 0 0 0 -1.5915 -4.4822 -0.1518 C 0 0 0 0 0 0 -0.6780 -3.4241 -0.2711 C 0 0 0 0 0 0 7.1601 0.7132 -0.0211 H 0 0 0 0 0 0 6.2186 -1.5792 0.2167 H 0 0 0 0 0 0 3.7629 -1.9223 0.2169 H 0 0 0 0 0 0 3.1868 2.3364 -0.2615 H 0 0 0 0 0 0 5.6340 2.6631 -0.2591 H 0 0 0 0 0 0 1.0983 1.9136 -0.2023 H 0 0 0 0 0 0 -2.5137 -0.0790 -1.6609 H 0 0 0 0 0 0 -4.5136 1.3626 -1.8782 H 0 0 0 0 0 0 -4.6916 3.4640 -0.5798 H 0 0 0 0 0 0 -0.8482 2.6948 1.2040 H 0 0 0 0 0 0 -3.6545 4.8408 0.9892 H 0 0 0 0 0 0 -2.7080 -1.0197 1.0279 H 0 0 0 0 0 0 -4.2010 -3.0092 1.1557 H 0 0 0 0 0 0 -1.3193 -5.4789 -0.4665 H 0 0 0 0 0 0 0.3092 -3.5962 -0.6747 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC03815735 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -30.9973 > 5.9221e-05 > 1 $$$$ ZINC03815689 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.3752 2.3474 0.8553 C 0 0 0 0 0 0 -2.4377 3.2726 0.8567 C 0 0 0 0 0 0 -3.5114 3.1160 -0.0383 C 0 0 0 0 0 0 -3.5231 2.0316 -0.9337 C 0 0 0 0 0 0 -2.4614 1.1059 -0.9352 C 0 0 0 0 0 0 -1.3789 1.2541 -0.0400 C 0 0 0 0 0 0 -0.2777 0.3002 -0.0521 C 0 0 0 0 0 0 -0.2017 -1.0830 -0.0283 C 0 0 0 0 0 0 1.1544 -1.4386 -0.1095 N 0 0 0 0 0 0 1.8299 -0.3041 -0.1835 C 0 0 0 0 0 0 1.0239 0.7596 -0.1303 N 0 0 0 0 0 0 3.3235 -0.2377 -0.2430 C 0 0 0 0 0 0 3.8718 0.8982 -1.1270 C 0 0 0 0 0 0 5.4121 0.8543 -1.1745 C 0 0 0 0 0 0 5.4903 -0.1910 1.0726 C 0 0 0 0 0 0 3.9532 -0.1673 1.1582 C 0 0 0 0 0 0 -1.2380 -2.1220 0.0733 C 0 0 0 0 0 0 -2.4957 -1.8611 0.6500 C 0 0 0 0 0 0 -3.4409 -2.8972 0.7175 C 0 0 0 0 0 0 -3.2018 -4.1389 0.2585 N 0 0 0 0 0 0 -1.9994 -4.3939 -0.2878 C 0 0 0 0 0 0 -0.9902 -3.4251 -0.4022 C 0 0 0 0 0 0 -4.5289 4.0075 -0.0375 F 0 0 0 0 0 0 5.9950 0.8901 0.1904 N 0 3 0 0 0 0 -0.5680 2.4779 1.5610 H 0 0 0 0 0 0 -2.4397 4.1041 1.5461 H 0 0 0 0 0 0 -4.3507 1.9138 -1.6180 H 0 0 0 0 0 0 -2.4880 0.2780 -1.6303 H 0 0 0 0 0 0 1.2727 1.7342 -0.1842 H 0 0 0 0 0 0 3.6391 -1.1802 -0.6967 H 0 0 0 0 0 0 3.4704 0.8033 -2.1383 H 0 0 0 0 0 0 3.5369 1.8675 -0.7548 H 0 0 0 0 0 0 5.7951 1.6948 -1.7561 H 0 0 0 0 0 0 5.7436 -0.0527 -1.6844 H 0 0 0 0 0 0 5.9244 -0.0828 2.0683 H 0 0 0 0 0 0 5.8270 -1.1570 0.6902 H 0 0 0 0 0 0 3.6108 0.7277 1.6805 H 0 0 0 0 0 0 3.6079 -1.0145 1.7553 H 0 0 0 0 0 0 -2.7435 -0.8858 1.0422 H 0 0 0 0 0 0 -4.4136 -2.7246 1.1540 H 0 0 0 0 0 0 -1.8369 -5.4003 -0.6447 H 0 0 0 0 0 0 -0.0408 -3.6811 -0.8480 H 0 0 0 0 0 0 5.7883 1.7837 0.6160 H 0 0 0 0 0 0 7.0016 0.8071 0.1184 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 24 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M CHG 1 24 1 M END > p38_clustered_3D_MM.sdf > ZINC03815689 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 1.38198 > 9.73232e-05 > 1 $$$$ ZINC03815771 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 6.1041 0.6140 -0.0167 C 0 0 0 0 0 0 5.5800 -0.6776 0.1786 C 0 0 0 0 0 0 4.1860 -0.8808 0.1716 C 0 0 0 0 0 0 3.3030 0.2036 -0.0306 C 0 0 0 0 0 0 3.8389 1.4981 -0.2258 C 0 0 0 0 0 0 5.2333 1.7014 -0.2189 C 0 0 0 0 0 0 1.8565 -0.0199 -0.0332 C 0 0 0 0 0 0 1.2780 -1.2129 0.0829 N 0 0 0 0 0 0 -0.1061 -1.0040 0.0368 C 0 0 0 0 0 0 -0.3239 0.3523 -0.1238 C 0 0 0 0 0 0 0.9283 0.9345 -0.1536 N 0 0 0 0 0 0 -1.5177 1.1763 -0.2788 C 0 0 0 0 0 0 -2.5428 0.7947 -1.1724 C 0 0 0 0 0 0 -3.6914 1.5950 -1.3287 C 0 0 0 0 0 0 -3.8232 2.7895 -0.5953 C 0 0 0 0 0 0 -2.8062 3.1816 0.2936 C 0 0 0 0 0 0 -1.6597 2.3795 0.4494 C 0 0 0 0 0 0 -2.9275 4.3300 0.9991 F 0 0 0 0 0 0 -1.0302 -2.1400 0.1634 C 0 0 0 0 0 0 -2.3371 -1.9814 0.6631 C 0 0 0 0 0 0 -3.1695 -3.1076 0.7585 C 0 0 0 0 0 0 -2.7804 -4.3435 0.3950 N 0 0 0 0 0 0 -1.5285 -4.4994 -0.0743 C 0 0 0 0 0 0 -0.6231 -3.4362 -0.2092 C 0 0 0 0 0 0 7.1735 0.7697 -0.0114 H 0 0 0 0 0 0 6.2457 -1.5144 0.3344 H 0 0 0 0 0 0 3.7929 -1.8763 0.3233 H 0 0 0 0 0 0 3.1924 2.3473 -0.3844 H 0 0 0 0 0 0 5.6369 2.6925 -0.3693 H 0 0 0 0 0 0 1.1080 1.9172 -0.2757 H 0 0 0 0 0 0 -2.4537 -0.1183 -1.7456 H 0 0 0 0 0 0 -4.4712 1.2934 -2.0130 H 0 0 0 0 0 0 -4.7010 3.4073 -0.7115 H 0 0 0 0 0 0 -0.8969 2.6954 1.1456 H 0 0 0 0 0 0 -2.7014 -1.0143 0.9768 H 0 0 0 0 0 0 -4.1763 -3.0133 1.1379 H 0 0 0 0 0 0 -1.2411 -5.5025 -0.3529 H 0 0 0 0 0 0 0.3729 -3.6114 -0.5893 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 34 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC03815771 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -23.7821 > 9.95523e-05 > 1 $$$$ ZINC04617902 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.6854 -2.2376 -1.1720 C 0 0 0 0 0 0 -2.9113 -2.8808 -1.4366 C 0 0 0 0 0 0 -4.0852 -2.4453 -0.7946 C 0 0 0 0 0 0 -4.0333 -1.3706 0.1121 C 0 0 0 0 0 0 -2.8056 -0.7300 0.3748 C 0 0 0 0 0 0 -1.6232 -1.1552 -0.2687 C 0 0 0 0 0 0 -0.3354 -0.4917 -0.0065 C 0 0 0 0 0 0 -0.0520 0.8195 0.3219 C 0 0 0 0 0 0 1.3132 0.8849 0.5178 N 0 0 0 0 0 0 1.8170 -0.3307 0.2856 C 0 0 0 0 0 0 0.8734 -1.2030 -0.0392 N 0 0 0 0 0 0 3.2648 -0.6951 0.3881 C 0 0 2 0 0 0 4.1701 0.4530 0.8846 C 0 0 0 0 0 0 5.6429 0.0088 0.9214 C 0 0 0 0 0 0 6.0937 -0.5433 -0.4434 C 0 0 0 0 0 0 3.7738 -1.2253 -0.9686 C 0 0 0 0 0 0 -0.8775 2.0095 0.4612 C 0 0 0 0 0 0 -1.8445 2.3336 -0.5046 C 0 0 0 0 0 0 -2.6091 3.5005 -0.3334 C 0 0 0 0 0 0 -2.4602 4.3254 0.7191 N 0 0 0 0 0 0 -1.5340 4.0147 1.6441 C 0 0 0 0 0 0 -0.7147 2.8754 1.5562 C 0 0 0 0 0 0 -5.2613 -3.0609 -1.0478 F 0 0 0 0 0 0 5.1965 -1.6342 -0.8918 N 0 3 0 0 0 0 -0.7840 -2.5710 -1.6626 H 0 0 0 0 0 0 -2.9562 -3.7079 -2.1296 H 0 0 0 0 0 0 -4.9361 -1.0419 0.6061 H 0 0 0 0 0 0 -2.7723 0.0872 1.0790 H 0 0 0 0 0 0 1.8087 1.7220 0.7870 H 0 0 0 0 0 0 3.3159 -1.5046 1.1187 H 0 0 0 0 0 0 4.0698 1.3205 0.2297 H 0 0 0 0 0 0 3.8568 0.7761 1.8793 H 0 0 0 0 0 0 6.2756 0.8508 1.2096 H 0 0 0 0 0 0 5.7800 -0.7474 1.6969 H 0 0 0 0 0 0 6.0968 0.2544 -1.1891 H 0 0 0 0 0 0 7.1177 -0.9158 -0.3799 H 0 0 0 0 0 0 3.1761 -2.0834 -1.2823 H 0 0 0 0 0 0 3.6490 -0.4630 -1.7400 H 0 0 0 0 0 0 -1.9960 1.7104 -1.3730 H 0 0 0 0 0 0 -3.3575 3.7781 -1.0610 H 0 0 0 0 0 0 -1.4417 4.6937 2.4790 H 0 0 0 0 0 0 0.0026 2.6677 2.3351 H 0 0 0 0 0 0 5.4910 -1.9564 -1.8041 H 0 0 0 0 0 0 5.2690 -2.4074 -0.2446 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 24 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 24 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M CHG 1 24 1 M END > p38_clustered_3D_MM.sdf > ZINC04617902 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 12_R_10_16_13_30 > -21.6267 > 8.30065e-05 > 1 $$$$ ZINC04617926 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -6.2139 0.7780 0.0793 C 0 0 0 0 0 0 -5.3180 1.8559 0.2095 C 0 0 0 0 0 0 -3.9287 1.6228 0.1930 C 0 0 0 0 0 0 -3.4213 0.3125 0.0465 C 0 0 0 0 0 0 -4.3292 -0.7642 -0.0835 C 0 0 0 0 0 0 -5.7192 -0.5318 -0.0674 C 0 0 0 0 0 0 -1.9752 0.0840 0.0352 C 0 0 0 0 0 0 -1.3811 -1.1136 0.0033 N 0 0 0 0 0 0 -0.0088 -0.9464 -0.0118 C 0 0 0 0 0 0 0.1940 0.4172 0.0361 C 0 0 0 0 0 0 -1.0568 1.0489 0.0551 N 0 0 0 0 0 0 1.4300 1.2011 0.0631 C 0 0 0 0 0 0 2.4766 0.8842 0.9541 C 0 0 0 0 0 0 3.6541 1.6586 0.9770 C 0 0 0 0 0 0 3.7852 2.7620 0.1130 C 0 0 0 0 0 0 2.7404 3.0932 -0.7702 C 0 0 0 0 0 0 1.5654 2.3150 -0.7908 C 0 0 0 0 0 0 4.9140 3.5064 0.1343 F 0 0 0 0 0 0 0.8900 -2.0956 -0.0811 C 0 0 0 0 0 0 0.4614 -3.3986 0.2035 C 0 0 0 0 0 0 1.4234 -4.4071 0.0823 C 0 0 0 0 0 0 2.6822 -4.1440 -0.2914 N 0 0 0 0 0 0 2.9764 -2.8764 -0.5408 C 0 0 0 0 0 0 2.1533 -1.8415 -0.4483 N 0 0 0 0 0 0 -7.2796 0.9569 0.0913 H 0 0 0 0 0 0 -5.6933 2.8628 0.3219 H 0 0 0 0 0 0 -3.2446 2.4537 0.2938 H 0 0 0 0 0 0 -3.9711 -1.7749 -0.2004 H 0 0 0 0 0 0 -6.4074 -1.3585 -0.1689 H 0 0 0 0 0 0 -1.8508 -2.0015 -0.0356 H 0 0 0 0 0 0 2.3710 0.0371 1.6140 H 0 0 0 0 0 0 4.4560 1.4082 1.6549 H 0 0 0 0 0 0 2.8405 3.9434 -1.4280 H 0 0 0 0 0 0 0.7548 2.5640 -1.4591 H 0 0 0 0 0 0 -0.5432 -3.6296 0.5163 H 0 0 0 0 0 0 1.1790 -5.4385 0.2896 H 0 0 0 0 0 0 3.9919 -2.6627 -0.8387 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC04617926 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -113.616 > 6.91284e-05 > 1 $$$$ ZINC03815704 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -3.9413 0.9325 -0.1054 C 0 0 0 0 0 0 -5.3380 0.7523 -0.0872 C 0 0 0 0 0 0 -5.8795 -0.5391 0.0574 C 0 0 0 0 0 0 -5.0215 -1.6483 0.1831 C 0 0 0 0 0 0 -3.6245 -1.4669 0.1642 C 0 0 0 0 0 0 -3.0716 -0.1736 0.0202 C 0 0 0 0 0 0 -1.6220 0.0269 -0.0051 C 0 0 0 0 0 0 -1.0270 1.2170 -0.0282 N 0 0 0 0 0 0 0.3542 0.9848 -0.0476 C 0 0 0 0 0 0 0.5525 -0.3837 -0.0247 C 0 0 0 0 0 0 -0.7077 -0.9482 -0.0072 N 0 0 0 0 0 0 1.7358 -1.2364 0.0096 C 0 0 0 0 0 0 2.7794 -0.9759 0.9250 C 0 0 0 0 0 0 3.9190 -1.8027 0.9656 C 0 0 0 0 0 0 4.0244 -2.9009 0.0932 C 0 0 0 0 0 0 2.9888 -3.1710 -0.8196 C 0 0 0 0 0 0 1.8489 -2.3442 -0.8602 C 0 0 0 0 0 0 5.1189 -3.6962 0.1318 F 0 0 0 0 0 0 1.2945 2.1137 -0.0951 C 0 0 0 0 0 0 0.9162 3.3789 0.3961 C 0 0 0 0 0 0 1.8364 4.4363 0.3348 C 0 0 0 0 0 0 3.0761 4.3030 -0.1722 N 0 0 0 0 0 0 3.4379 3.0974 -0.6480 C 0 0 0 0 0 0 2.5890 1.9797 -0.6330 C 0 0 0 0 0 0 -7.2066 -0.7121 0.0752 N 0 0 0 0 0 0 -3.5366 1.9282 -0.2178 H 0 0 0 0 0 0 -5.9825 1.6136 -0.1858 H 0 0 0 0 0 0 -5.4256 -2.6439 0.2949 H 0 0 0 0 0 0 -2.9898 -2.3331 0.2656 H 0 0 0 0 0 0 -0.8989 -1.9356 0.0263 H 0 0 0 0 0 0 2.7125 -0.1371 1.6040 H 0 0 0 0 0 0 4.7153 -1.5984 1.6660 H 0 0 0 0 0 0 3.0760 -4.0135 -1.4896 H 0 0 0 0 0 0 1.0686 -2.5608 -1.5757 H 0 0 0 0 0 0 -0.0690 3.5357 0.8107 H 0 0 0 0 0 0 1.5710 5.4157 0.7046 H 0 0 0 0 0 0 4.4357 3.0213 -1.0545 H 0 0 0 0 0 0 2.9317 1.0382 -1.0361 H 0 0 0 0 0 0 -7.8423 0.0714 0.0292 H 0 0 0 0 0 0 -7.6245 -1.6192 0.2231 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC03815704 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -32.8099 > 0.000133513 > 1 $$$$ ZINC03815752 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -6.0360 -2.5983 -0.7717 C 0 0 0 0 0 0 -4.9827 -2.9832 0.0992 O 0 0 0 0 0 0 -3.8016 -2.2763 0.0403 C 0 0 0 0 0 0 -2.7784 -2.6677 0.9248 C 0 0 0 0 0 0 -1.5380 -2.0018 0.9354 C 0 0 0 0 0 0 -1.2973 -0.9230 0.0585 C 0 0 0 0 0 0 -2.3182 -0.5308 -0.8324 C 0 0 0 0 0 0 -3.5592 -1.1963 -0.8433 C 0 0 0 0 0 0 -0.0109 -0.2361 0.0608 C 0 0 0 0 0 0 0.3691 1.0934 0.0691 C 0 0 0 0 0 0 1.7683 1.1387 0.0152 N 0 0 0 0 0 0 2.1978 -0.1209 -0.0125 C 0 0 0 0 0 0 1.1612 -0.9644 0.0179 N 0 0 0 0 0 0 3.6062 -0.5152 -0.0703 C 0 0 0 0 0 0 3.9759 -1.8755 -0.1873 C 0 0 0 0 0 0 5.3352 -2.2433 -0.2389 C 0 0 0 0 0 0 6.3365 -1.2561 -0.1734 C 0 0 0 0 0 0 5.9781 0.1001 -0.0566 C 0 0 0 0 0 0 4.6192 0.4677 -0.0053 C 0 0 0 0 0 0 -0.4111 2.3377 0.1306 C 0 0 0 0 0 0 0.1213 3.5403 -0.3748 C 0 0 0 0 0 0 -0.6488 4.7107 -0.2996 C 0 0 0 0 0 0 -1.8843 4.7449 0.2336 N 0 0 0 0 0 0 -2.3925 3.5990 0.7234 C 0 0 0 0 0 0 -1.7000 2.3785 0.6962 C 0 0 0 0 0 0 -5.7471 -2.7053 -1.8181 H 0 0 0 0 0 0 -6.8980 -3.2431 -0.6006 H 0 0 0 0 0 0 -6.3513 -1.5706 -0.5861 H 0 0 0 0 0 0 -2.9527 -3.4881 1.6055 H 0 0 0 0 0 0 -0.7782 -2.3199 1.6346 H 0 0 0 0 0 0 -2.1549 0.2892 -1.5177 H 0 0 0 0 0 0 -4.3090 -0.8582 -1.5416 H 0 0 0 0 0 0 1.2153 -1.9687 -0.0136 H 0 0 0 0 0 0 3.2267 -2.6502 -0.2418 H 0 0 0 0 0 0 5.6115 -3.2841 -0.3295 H 0 0 0 0 0 0 7.3791 -1.5379 -0.2131 H 0 0 0 0 0 0 6.7443 0.8604 -0.0061 H 0 0 0 0 0 0 4.3535 1.5117 0.0853 H 0 0 0 0 0 0 1.1095 3.5634 -0.8106 H 0 0 0 0 0 0 -0.2635 5.6452 -0.6799 H 0 0 0 0 0 0 -3.3826 3.6568 1.1509 H 0 0 0 0 0 0 -2.1559 1.4911 1.1106 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC03815752 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -23.2266 > 0.00011842 > 1 $$$$ ZINC03815731 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.9711 2.1548 -1.2259 C 0 0 0 0 0 0 -3.1830 2.8626 -1.3489 C 0 0 0 0 0 0 -4.2402 2.6116 -0.4557 C 0 0 0 0 0 0 -4.0839 1.6527 0.5612 C 0 0 0 0 0 0 -2.8721 0.9453 0.6841 C 0 0 0 0 0 0 -1.8060 1.1855 -0.2110 C 0 0 0 0 0 0 -0.5475 0.4580 -0.0777 C 0 0 0 0 0 0 -0.2227 -0.8724 0.1396 C 0 0 0 0 0 0 1.1742 -0.9762 0.2292 N 0 0 0 0 0 0 1.6377 0.2554 0.0526 C 0 0 0 0 0 0 0.6554 1.1334 -0.1354 N 0 0 0 0 0 0 3.0794 0.6772 0.0602 C 0 0 0 0 0 0 3.8624 -0.0243 -1.0707 C 0 0 0 0 0 0 5.3737 0.2784 -1.0354 C 0 0 0 0 0 0 5.9780 -0.0427 0.3405 C 0 0 0 0 0 0 5.2367 0.6995 1.4634 C 0 0 0 0 0 0 3.7250 0.3980 1.4348 C 0 0 0 0 0 0 3.1871 2.0714 -0.1691 O 0 0 0 0 0 0 -1.0584 -2.0755 0.2655 C 0 0 0 0 0 0 -0.6038 -3.1866 1.0029 C 0 0 0 0 0 0 -1.4242 -4.3205 1.1008 C 0 0 0 0 0 0 -2.6369 -4.4028 0.5226 N 0 0 0 0 0 0 -3.0707 -3.3454 -0.1880 C 0 0 0 0 0 0 -2.3234 -2.1680 -0.3462 C 0 0 0 0 0 0 -5.4045 3.2918 -0.5745 F 0 0 0 0 0 0 -1.1721 2.3552 -1.9254 H 0 0 0 0 0 0 -3.3074 3.5989 -2.1288 H 0 0 0 0 0 0 -4.8964 1.4638 1.2469 H 0 0 0 0 0 0 -2.7663 0.2148 1.4739 H 0 0 0 0 0 0 0.8126 2.1222 -0.2639 H 0 0 0 0 0 0 3.4460 0.2467 -2.0420 H 0 0 0 0 0 0 3.7232 -1.1030 -0.9790 H 0 0 0 0 0 0 5.5534 1.3244 -1.2858 H 0 0 0 0 0 0 5.8807 -0.3055 -1.8047 H 0 0 0 0 0 0 5.9286 -1.1183 0.5190 H 0 0 0 0 0 0 7.0369 0.2200 0.3543 H 0 0 0 0 0 0 5.6485 0.4084 2.4305 H 0 0 0 0 0 0 5.4074 1.7729 1.3758 H 0 0 0 0 0 0 3.2126 0.9642 2.2140 H 0 0 0 0 0 0 3.5769 -0.6538 1.6862 H 0 0 0 0 0 0 4.1092 2.2782 -0.1517 H 0 0 0 0 0 0 0.3638 -3.1683 1.4826 H 0 0 0 0 0 0 -1.0989 -5.1852 1.6602 H 0 0 0 0 0 0 -4.0441 -3.4414 -0.6461 H 0 0 0 0 0 0 -2.7186 -1.3528 -0.9344 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 11 30 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC03815731 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -35.7937 > 7.70287e-05 > 1 $$$$ ZINC00020320 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -3.6547 1.3592 0.0237 C 0 0 0 0 0 0 -5.0552 1.5110 0.0046 C 0 0 0 0 0 0 -5.8823 0.3769 -0.1085 C 0 0 0 0 0 0 -5.3080 -0.9039 -0.2022 C 0 0 0 0 0 0 -3.9073 -1.0545 -0.1827 C 0 0 0 0 0 0 -3.0677 0.0775 -0.0697 C 0 0 0 0 0 0 -1.6109 -0.0650 -0.0446 C 0 0 0 0 0 0 -0.9451 -1.2246 -0.0379 N 0 0 0 0 0 0 0.4120 -0.9673 -0.0236 C 0 0 0 0 0 0 0.5373 0.4055 -0.0017 C 0 0 0 0 0 0 -0.7516 0.9538 -0.0253 N 0 0 0 0 0 0 1.7229 1.2687 0.0524 C 0 0 0 0 0 0 2.8977 0.8501 0.7133 C 0 0 0 0 0 0 4.0322 1.6855 0.7539 C 0 0 0 0 0 0 3.9968 2.9492 0.1353 C 0 0 0 0 0 0 2.8284 3.3784 -0.5211 C 0 0 0 0 0 0 1.6962 2.5398 -0.5599 C 0 0 0 0 0 0 5.0848 3.7509 0.1732 F 0 0 0 0 0 0 1.3762 -2.0556 -0.0555 C 0 0 0 0 0 0 2.4802 -2.0182 -0.9235 C 0 0 0 0 0 0 3.3790 -3.0980 -0.9247 C 0 0 0 0 0 0 3.2396 -4.1714 -0.1242 N 0 0 0 0 0 0 2.1789 -4.2076 0.7041 C 0 0 0 0 0 0 1.2211 -3.1813 0.7714 C 0 0 0 0 0 0 -7.2385 0.5077 -0.1283 O 0 0 0 0 0 0 -3.0229 2.2314 0.1116 H 0 0 0 0 0 0 -5.4788 2.5015 0.0776 H 0 0 0 0 0 0 -5.9446 -1.7724 -0.2900 H 0 0 0 0 0 0 -3.4898 -2.0461 -0.2587 H 0 0 0 0 0 0 -1.3612 -2.1410 -0.0652 H 0 0 0 0 0 0 2.9253 -0.1138 1.1978 H 0 0 0 0 0 0 4.9286 1.3609 1.2609 H 0 0 0 0 0 0 2.8016 4.3496 -0.9922 H 0 0 0 0 0 0 0.7962 2.8649 -1.0606 H 0 0 0 0 0 0 2.6291 -1.1846 -1.5931 H 0 0 0 0 0 0 4.2336 -3.0987 -1.5851 H 0 0 0 0 0 0 2.0917 -5.0801 1.3346 H 0 0 0 0 0 0 0.3957 -3.2546 1.4632 H 0 0 0 0 0 0 -7.5338 1.4025 -0.0630 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC00020320 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -49.9669 > 7.84776e-05 > 1 $$$$ ZINC03815775 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -4.6911 4.1958 0.6868 C 0 0 0 0 0 0 -3.4163 3.5886 0.8358 O 0 0 0 0 0 0 -3.1561 2.4428 0.1168 C 0 0 0 0 0 0 -4.0667 1.8416 -0.7861 C 0 0 0 0 0 0 -3.7085 0.6695 -1.4782 C 0 0 0 0 0 0 -2.4437 0.0872 -1.2782 C 0 0 0 0 0 0 -1.5254 0.6685 -0.3794 C 0 0 0 0 0 0 -1.8940 1.8466 0.3069 C 0 0 0 0 0 0 -0.2085 0.0758 -0.1763 C 0 0 0 0 0 0 0.2455 -1.2144 0.0276 C 0 0 0 0 0 0 1.6435 -1.1693 0.1058 N 0 0 0 0 0 0 2.0000 0.1057 -0.0328 C 0 0 0 0 0 0 0.9184 0.8733 -0.1987 N 0 0 0 0 0 0 3.3820 0.5875 -0.0083 C 0 0 0 0 0 0 3.6789 1.9547 -0.2167 C 0 0 0 0 0 0 5.0131 2.4072 -0.1890 C 0 0 0 0 0 0 6.0619 1.4985 0.0473 C 0 0 0 0 0 0 5.7761 0.1362 0.2561 C 0 0 0 0 0 0 4.4423 -0.3162 0.2283 C 0 0 0 0 0 0 -0.4628 -2.4943 0.1704 C 0 0 0 0 0 0 -1.7895 -2.5601 0.6375 C 0 0 0 0 0 0 -2.4090 -3.8143 0.7509 C 0 0 0 0 0 0 -1.7954 -4.9698 0.4353 N 0 0 0 0 0 0 -0.5240 -4.9105 -0.0026 C 0 0 0 0 0 0 0.1797 -3.7060 -0.1523 C 0 0 0 0 0 0 -4.7466 5.0772 1.3256 H 0 0 0 0 0 0 -4.8593 4.5222 -0.3403 H 0 0 0 0 0 0 -5.4924 3.5197 0.9879 H 0 0 0 0 0 0 -5.0448 2.2593 -0.9667 H 0 0 0 0 0 0 -4.4065 0.2162 -2.1670 H 0 0 0 0 0 0 -2.1822 -0.8108 -1.8211 H 0 0 0 0 0 0 -1.2086 2.3044 1.0054 H 0 0 0 0 0 0 0.9166 1.8692 -0.3435 H 0 0 0 0 0 0 2.8924 2.6702 -0.4009 H 0 0 0 0 0 0 5.2335 3.4529 -0.3495 H 0 0 0 0 0 0 7.0852 1.8454 0.0686 H 0 0 0 0 0 0 6.5787 -0.5640 0.4381 H 0 0 0 0 0 0 4.2323 -1.3641 0.3905 H 0 0 0 0 0 0 -2.3288 -1.6652 0.9119 H 0 0 0 0 0 0 -3.4261 -3.8920 1.1058 H 0 0 0 0 0 0 -0.0541 -5.8528 -0.2432 H 0 0 0 0 0 0 1.2005 -3.7092 -0.5057 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC03815775 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -24.0669 > 0.000131575 > 1 $$$$ ZINC04617907 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 6.4544 -0.4541 -0.0235 C 0 0 0 0 0 0 5.6390 -1.5939 0.1090 C 0 0 0 0 0 0 4.2368 -1.4585 0.1264 C 0 0 0 0 0 0 3.6361 -0.1850 0.0118 C 0 0 0 0 0 0 4.4635 0.9545 -0.1207 C 0 0 0 0 0 0 5.8662 0.8199 -0.1387 C 0 0 0 0 0 0 2.1777 -0.0582 0.0358 C 0 0 0 0 0 0 1.5011 1.0953 0.0420 N 0 0 0 0 0 0 0.1442 0.8319 0.0515 C 0 0 0 0 0 0 0.0372 -0.5432 0.0765 C 0 0 0 0 0 0 1.3294 -1.0855 0.0550 N 0 0 0 0 0 0 -1.1414 -1.4121 0.1157 C 0 0 0 0 0 0 -2.2058 -1.1639 1.0077 C 0 0 0 0 0 0 -3.3276 -2.0167 1.0370 C 0 0 0 0 0 0 -3.3842 -3.1315 0.1796 C 0 0 0 0 0 0 -2.3205 -3.3952 -0.7036 C 0 0 0 0 0 0 -1.2021 -2.5378 -0.7314 C 0 0 0 0 0 0 -4.4596 -3.9509 0.2062 F 0 0 0 0 0 0 -0.8344 1.9153 0.0272 C 0 0 0 0 0 0 -0.4999 3.2348 0.3653 C 0 0 0 0 0 0 -1.5397 4.1710 0.2907 C 0 0 0 0 0 0 -2.7809 3.8272 -0.0903 N 0 0 0 0 0 0 -2.9648 2.5568 -0.3801 C 0 0 0 0 0 0 -2.0799 1.5830 -0.3511 N 0 0 0 0 0 0 -4.2188 2.2073 -0.7551 N 0 0 0 0 0 0 7.5299 -0.5580 -0.0375 H 0 0 0 0 0 0 6.0861 -2.5734 0.1973 H 0 0 0 0 0 0 3.6148 -2.3366 0.2291 H 0 0 0 0 0 0 4.0331 1.9392 -0.2139 H 0 0 0 0 0 0 6.4926 1.6942 -0.2419 H 0 0 0 0 0 0 1.9068 2.0146 0.0131 H 0 0 0 0 0 0 -2.1605 -0.3072 1.6621 H 0 0 0 0 0 0 -4.1440 -1.8160 1.7143 H 0 0 0 0 0 0 -2.3629 -4.2540 -1.3563 H 0 0 0 0 0 0 -0.3782 -2.7342 -1.4012 H 0 0 0 0 0 0 0.4863 3.5260 0.6870 H 0 0 0 0 0 0 -1.3739 5.2086 0.5400 H 0 0 0 0 0 0 -4.2998 1.3357 -1.2493 H 0 0 0 0 0 0 -4.8175 2.9672 -1.0301 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC04617907 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -153.308 > 0.000124741 > 1 $$$$ ZINC03815786 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 6.2658 -1.2698 -0.1012 C 0 0 0 0 0 0 5.8962 0.0824 0.0264 C 0 0 0 0 0 0 4.5342 0.4408 0.0548 C 0 0 0 0 0 0 3.5291 -0.5474 -0.0440 C 0 0 0 0 0 0 3.9100 -1.9037 -0.1716 C 0 0 0 0 0 0 5.2725 -2.2623 -0.2003 C 0 0 0 0 0 0 2.1174 -0.1627 -0.0094 C 0 0 0 0 0 0 1.6792 1.0937 0.0178 N 0 0 0 0 0 0 0.2799 1.0398 0.0458 C 0 0 0 0 0 0 -0.0918 -0.2921 0.0234 C 0 0 0 0 0 0 1.0859 -1.0129 -0.0021 N 0 0 0 0 0 0 -1.3749 -0.9859 -0.0040 C 0 0 0 0 0 0 -2.3800 -0.5928 -0.9141 C 0 0 0 0 0 0 -3.6173 -1.2646 -0.9486 C 0 0 0 0 0 0 -3.8611 -2.3416 -0.0733 C 0 0 0 0 0 0 -2.8611 -2.7423 0.8352 C 0 0 0 0 0 0 -1.6242 -2.0688 0.8677 C 0 0 0 0 0 0 -5.1380 -3.0364 -0.1073 C 0 0 0 0 0 0 -6.1536 -3.5899 -0.1341 N 0 0 0 0 0 0 -0.5084 2.2793 0.0997 C 0 0 0 0 0 0 0.0246 3.4863 -0.3944 C 0 0 0 0 0 0 -0.7529 4.6523 -0.3269 C 0 0 0 0 0 0 -1.9960 4.6776 0.1886 N 0 0 0 0 0 0 -2.5051 3.5277 0.6674 C 0 0 0 0 0 0 -1.8057 2.3108 0.6466 C 0 0 0 0 0 0 7.3108 -1.5445 -0.1234 H 0 0 0 0 0 0 6.6563 0.8467 0.1026 H 0 0 0 0 0 0 4.2601 1.4819 0.1538 H 0 0 0 0 0 0 3.1675 -2.6824 -0.2523 H 0 0 0 0 0 0 5.5576 -3.3000 -0.2995 H 0 0 0 0 0 0 1.1499 -2.0164 -0.0384 H 0 0 0 0 0 0 -2.2070 0.2305 -1.5938 H 0 0 0 0 0 0 -4.3786 -0.9511 -1.6495 H 0 0 0 0 0 0 -3.0427 -3.5658 1.5118 H 0 0 0 0 0 0 -0.8729 -2.3825 1.5787 H 0 0 0 0 0 0 1.0189 3.5165 -0.8157 H 0 0 0 0 0 0 -0.3675 5.5901 -0.6988 H 0 0 0 0 0 0 -3.5015 3.5791 1.0809 H 0 0 0 0 0 0 -2.2624 1.4202 1.0523 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 3 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC03815786 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -19.9621 > 9.59634e-05 > 1 $$$$ ZINC04617909 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 5.3836 2.4980 0.7962 C 0 0 0 0 0 0 4.1582 1.7273 0.6712 N 0 0 0 0 0 0 2.9397 2.1980 0.2659 C 0 0 0 0 0 0 2.8564 3.4695 -0.0845 N 0 0 0 0 0 0 1.6490 3.9023 -0.4764 C 0 0 0 0 0 0 0.5339 3.0559 -0.5127 C 0 0 0 0 0 0 0.7571 1.7283 -0.1227 C 0 0 0 0 0 0 1.9709 1.3046 0.2661 N 0 0 0 0 0 0 -0.3109 0.7329 -0.1035 C 0 0 0 0 0 0 -0.3223 -0.6462 -0.0964 C 0 0 0 0 0 0 -1.6552 -1.0756 -0.0399 N 0 0 0 0 0 0 -2.4120 0.0212 -0.0305 C 0 0 0 0 0 0 -1.6397 1.1121 -0.0769 N 0 0 0 0 0 0 -3.8751 0.0210 0.0225 C 0 0 0 0 0 0 -4.5989 1.2298 0.1460 C 0 0 0 0 0 0 -6.0074 1.2169 0.1919 C 0 0 0 0 0 0 -6.7048 -0.0036 0.1140 C 0 0 0 0 0 0 -5.9929 -1.2118 -0.0092 C 0 0 0 0 0 0 -4.5849 -1.1981 -0.0547 C 0 0 0 0 0 0 0.7781 -1.6111 -0.1350 C 0 0 0 0 0 0 1.8421 -1.4707 -1.0507 C 0 0 0 0 0 0 2.8895 -2.4133 -1.0792 C 0 0 0 0 0 0 2.8714 -3.5093 -0.1963 C 0 0 0 0 0 0 1.8069 -3.6648 0.7114 C 0 0 0 0 0 0 0.7628 -2.7184 0.7379 C 0 0 0 0 0 0 3.8763 -4.4138 -0.2213 F 0 0 0 0 0 0 5.2421 3.3182 1.5009 H 0 0 0 0 0 0 6.2011 1.8703 1.1498 H 0 0 0 0 0 0 5.6610 2.9232 -0.1690 H 0 0 0 0 0 0 4.1527 0.7649 0.9646 H 0 0 0 0 0 0 1.5715 4.9391 -0.7682 H 0 0 0 0 0 0 -0.4254 3.4165 -0.8445 H 0 0 0 0 0 0 -1.9633 2.0638 -0.0616 H 0 0 0 0 0 0 -4.0838 2.1753 0.2110 H 0 0 0 0 0 0 -6.5542 2.1437 0.2882 H 0 0 0 0 0 0 -7.7848 -0.0142 0.1495 H 0 0 0 0 0 0 -6.5241 -2.1507 -0.0690 H 0 0 0 0 0 0 -4.0426 -2.1282 -0.1500 H 0 0 0 0 0 0 1.8528 -0.6283 -1.7249 H 0 0 0 0 0 0 3.7056 -2.2970 -1.7764 H 0 0 0 0 0 0 1.7917 -4.5092 1.3841 H 0 0 0 0 0 0 -0.0614 -2.8310 1.4264 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC04617909 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -144.532 > 8.67569e-05 > 1 $$$$ ZINC03832115 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -7.2067 -0.4350 0.2499 C 0 0 0 0 0 0 -4.9417 -1.0818 0.9758 C 0 0 0 0 0 0 -3.4548 -0.6778 1.0070 C 0 0 0 0 0 0 -2.8727 -0.4543 -0.4021 C 0 0 0 0 0 0 -3.7736 0.5447 -1.1564 C 0 0 0 0 0 0 -5.2557 0.1184 -1.1530 C 0 0 0 0 0 0 -1.4496 -0.0081 -0.3289 C 0 0 0 0 0 0 -0.8367 1.1997 -0.5366 C 0 0 0 0 0 0 0.5609 1.0305 -0.3061 C 0 0 0 0 0 0 0.7914 -0.2803 0.0256 C 0 0 0 0 0 0 -0.4447 -0.8940 0.0139 N 0 0 0 0 0 0 1.9864 -1.0627 0.3227 C 0 0 0 0 0 0 3.1465 -0.9260 -0.4707 C 0 0 0 0 0 0 4.3001 -1.6852 -0.1924 C 0 0 0 0 0 0 4.3029 -2.5921 0.8824 C 0 0 0 0 0 0 3.1524 -2.7381 1.6784 C 0 0 0 0 0 0 1.9992 -1.9780 1.3991 C 0 0 0 0 0 0 5.4086 -3.3232 1.1509 F 0 0 0 0 0 0 1.5666 2.1053 -0.4088 C 0 0 0 0 0 0 2.6444 2.2072 0.4914 C 0 0 0 0 0 0 3.5643 3.2595 0.3483 C 0 0 0 0 0 0 3.4640 4.1936 -0.6143 N 0 0 0 0 0 0 2.4348 4.1057 -1.4746 C 0 0 0 0 0 0 1.4647 3.0907 -1.4096 C 0 0 0 0 0 0 -2.9327 -1.6875 -1.0763 O 0 0 0 0 0 0 -5.7640 -0.0937 0.2286 N 0 3 0 0 0 0 -7.5733 -0.5206 1.2742 H 0 0 0 0 0 0 -7.7987 0.3364 -0.2456 H 0 0 0 0 0 0 -7.3975 -1.3832 -0.2563 H 0 0 0 0 0 0 -5.0458 -2.0681 0.5182 H 0 0 0 0 0 0 -5.3111 -1.1747 1.9983 H 0 0 0 0 0 0 -2.8816 -1.4440 1.5322 H 0 0 0 0 0 0 -3.3361 0.2335 1.5961 H 0 0 0 0 0 0 -3.6883 1.5318 -0.6989 H 0 0 0 0 0 0 -3.4254 0.6629 -2.1843 H 0 0 0 0 0 0 -5.3781 -0.7985 -1.7336 H 0 0 0 0 0 0 -5.8517 0.8834 -1.6534 H 0 0 0 0 0 0 -1.3248 2.1222 -0.8150 H 0 0 0 0 0 0 -0.5850 -1.8793 0.1971 H 0 0 0 0 0 0 3.1578 -0.2323 -1.2994 H 0 0 0 0 0 0 5.1857 -1.5742 -0.8009 H 0 0 0 0 0 0 3.1634 -3.4329 2.5053 H 0 0 0 0 0 0 1.1296 -2.0928 2.0285 H 0 0 0 0 0 0 2.7741 1.4899 1.2881 H 0 0 0 0 0 0 4.3992 3.3547 1.0268 H 0 0 0 0 0 0 2.3805 4.8679 -2.2380 H 0 0 0 0 0 0 0.6647 3.0696 -2.1332 H 0 0 0 0 0 0 -2.3328 -1.6474 -1.8130 H 0 0 0 0 0 0 -5.6769 0.7890 0.7151 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 26 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 M CHG 1 26 1 M END > p38_clustered_3D_MM.sdf > ZINC03832115 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -14.1671 > 8.64328e-05 > 1 $$$$ ZINC03815724 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -7.0758 -0.0701 -0.5329 C 0 0 0 0 0 0 -5.1267 0.1595 0.9614 C 0 0 0 0 0 0 -3.6081 0.4147 1.0337 C 0 0 0 0 0 0 -2.7926 -0.6229 0.2315 C 0 0 0 0 0 0 -3.3604 -0.7311 -1.1970 C 0 0 0 0 0 0 -4.8820 -0.9647 -1.2153 C 0 0 0 0 0 0 -1.3395 -0.2570 0.1790 C 0 0 0 0 0 0 -0.8759 0.9533 -0.0930 N 0 0 0 0 0 0 0.5235 0.8306 -0.1234 C 0 0 0 0 0 0 0.8431 -0.4944 0.1277 C 0 0 0 0 0 0 -0.3597 -1.1552 0.2882 N 0 0 0 0 0 0 2.0972 -1.2260 0.2544 C 0 0 0 0 0 0 3.1499 -0.7095 1.0425 C 0 0 0 0 0 0 4.3599 -1.4183 1.1748 C 0 0 0 0 0 0 4.5285 -2.6530 0.5231 C 0 0 0 0 0 0 3.4859 -3.1775 -0.2616 C 0 0 0 0 0 0 2.2754 -2.4691 -0.3944 C 0 0 0 0 0 0 5.6898 -3.3353 0.6508 F 0 0 0 0 0 0 1.3624 2.0037 -0.4091 C 0 0 0 0 0 0 0.9037 3.2997 -0.0999 C 0 0 0 0 0 0 1.7285 4.3982 -0.3900 C 0 0 0 0 0 0 2.9420 4.2745 -0.9560 N 0 0 0 0 0 0 3.3818 3.0388 -1.2559 C 0 0 0 0 0 0 2.6312 1.8789 -1.0055 C 0 0 0 0 0 0 -2.9767 -1.8744 0.8622 O 0 0 0 0 0 0 -5.6036 0.0825 -0.4452 N 0 3 0 0 0 0 -7.4050 -1.0099 -0.0856 H 0 0 0 0 0 0 -7.5852 0.7455 -0.0169 H 0 0 0 0 0 0 -7.4090 -0.0570 -1.5721 H 0 0 0 0 0 0 -5.6509 0.9597 1.4867 H 0 0 0 0 0 0 -5.3729 -0.7676 1.4834 H 0 0 0 0 0 0 -3.4068 1.4146 0.6438 H 0 0 0 0 0 0 -3.2772 0.4374 2.0735 H 0 0 0 0 0 0 -3.1318 0.1850 -1.7455 H 0 0 0 0 0 0 -2.8548 -1.5320 -1.7398 H 0 0 0 0 0 0 -5.1099 -1.9499 -0.8024 H 0 0 0 0 0 0 -5.2317 -0.9733 -2.2490 H 0 0 0 0 0 0 -0.4691 -2.1454 0.4514 H 0 0 0 0 0 0 3.0399 0.2373 1.5526 H 0 0 0 0 0 0 5.1636 -1.0190 1.7762 H 0 0 0 0 0 0 3.6242 -4.1243 -0.7628 H 0 0 0 0 0 0 1.4935 -2.8859 -1.0122 H 0 0 0 0 0 0 -0.0630 3.4526 0.3546 H 0 0 0 0 0 0 1.4043 5.4030 -0.1624 H 0 0 0 0 0 0 4.3589 2.9726 -1.7115 H 0 0 0 0 0 0 3.0336 0.9129 -1.2740 H 0 0 0 0 0 0 -2.5380 -1.8584 1.7048 H 0 0 0 0 0 0 -5.3870 0.9701 -0.8807 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 26 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 M CHG 1 26 1 M END > p38_clustered_3D_MM.sdf > ZINC03815724 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -11.1313 > 6.25546e-05 > 1 $$$$ ZINC03832140 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 7.0731 0.0646 0.2952 C 0 0 0 0 0 0 5.0174 -0.0796 -1.0564 C 0 0 0 0 0 0 3.4919 0.1423 -1.0841 C 0 0 0 0 0 0 2.7753 -0.6532 0.0215 C 0 0 0 0 0 0 3.4159 -0.3477 1.3871 C 0 0 0 0 0 0 4.9431 -0.5600 1.3663 C 0 0 0 0 0 0 1.3025 -0.3962 0.0255 C 0 0 0 0 0 0 0.3619 -1.3019 -0.2055 N 0 0 0 0 0 0 -0.8418 -0.6074 -0.0968 C 0 0 0 0 0 0 -0.5310 0.7111 0.1725 C 0 0 0 0 0 0 0.8309 0.8481 0.2700 O 0 0 0 0 0 0 -1.3279 1.9222 0.3424 C 0 0 0 0 0 0 -0.9120 2.9295 1.2341 C 0 0 0 0 0 0 -1.6917 4.0921 1.3605 C 0 0 0 0 0 0 -2.8180 4.2986 0.6565 N 0 0 0 0 0 0 -3.2134 3.3451 -0.2059 C 0 0 0 0 0 0 -2.5028 2.1482 -0.3991 C 0 0 0 0 0 0 -2.1228 -1.3052 -0.2535 C 0 0 0 0 0 0 -2.2412 -2.3720 -1.1722 C 0 0 0 0 0 0 -3.4682 -3.0468 -1.3304 C 0 0 0 0 0 0 -4.5867 -2.6623 -0.5686 C 0 0 0 0 0 0 -4.4773 -1.6048 0.3527 C 0 0 0 0 0 0 -3.2501 -0.9304 0.5114 C 0 0 0 0 0 0 -5.7645 -3.3094 -0.7206 F 0 0 0 0 0 0 2.9891 -2.0205 -0.2431 O 0 0 0 0 0 0 5.5985 0.2204 0.2810 N 0 3 0 0 0 0 7.5409 0.6954 -0.4627 H 0 0 0 0 0 0 7.4882 0.3535 1.2622 H 0 0 0 0 0 0 7.3646 -0.9691 0.0992 H 0 0 0 0 0 0 5.2440 -1.1126 -1.3299 H 0 0 0 0 0 0 5.4870 0.5494 -1.8145 H 0 0 0 0 0 0 3.0941 -0.1375 -2.0617 H 0 0 0 0 0 0 3.2739 1.2055 -0.9682 H 0 0 0 0 0 0 3.1931 0.6819 1.6725 H 0 0 0 0 0 0 2.9646 -0.9746 2.1589 H 0 0 0 0 0 0 5.1653 -1.6218 1.2381 H 0 0 0 0 0 0 5.3601 -0.2732 2.3331 H 0 0 0 0 0 0 -0.0162 2.8179 1.8250 H 0 0 0 0 0 0 -1.4000 4.8773 2.0423 H 0 0 0 0 0 0 -4.1186 3.5425 -0.7611 H 0 0 0 0 0 0 -2.8653 1.4246 -1.1149 H 0 0 0 0 0 0 -1.3884 -2.6762 -1.7614 H 0 0 0 0 0 0 -3.5573 -3.8611 -2.0345 H 0 0 0 0 0 0 -5.3386 -1.3166 0.9377 H 0 0 0 0 0 0 -3.1823 -0.1263 1.2295 H 0 0 0 0 0 0 2.1094 -2.3901 -0.3414 H 0 0 0 0 0 0 5.4209 1.1983 0.4690 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 26 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M CHG 1 26 1 M END > p38_clustered_3D_MM.sdf > ZINC03832140 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -2.80877 > 0.00011815 > 1 $$$$ ZINC03832156 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 7.2521 -0.2087 -0.3130 C 0 0 0 0 0 0 5.1825 -0.0723 1.0178 C 0 0 0 0 0 0 3.6857 0.3010 1.0145 C 0 0 0 0 0 0 2.9008 -0.4785 -0.0569 C 0 0 0 0 0 0 3.5800 -0.3106 -1.4287 C 0 0 0 0 0 0 5.0788 -0.6720 -1.3780 C 0 0 0 0 0 0 1.4513 -0.0937 -0.0912 C 0 0 0 0 0 0 0.4766 -0.9694 0.1603 N 0 0 0 0 0 0 -0.8104 -0.4137 0.0847 C 0 0 0 0 0 0 -0.7775 0.9242 -0.2587 C 0 0 0 0 0 0 0.8547 1.5152 -0.4577 S 0 0 0 0 0 0 -1.8741 1.8609 -0.4930 C 0 0 0 0 0 0 -2.9810 1.5055 -1.2873 C 0 0 0 0 0 0 -4.0130 2.4398 -1.4827 C 0 0 0 0 0 0 -3.9951 3.6722 -0.9445 N 0 0 0 0 0 0 -2.9409 4.0183 -0.1853 C 0 0 0 0 0 0 -1.8613 3.1535 0.0672 C 0 0 0 0 0 0 -1.9632 -1.2759 0.3755 C 0 0 0 0 0 0 -3.0654 -0.7855 1.1117 C 0 0 0 0 0 0 -4.1705 -1.6164 1.3839 C 0 0 0 0 0 0 -4.1821 -2.9463 0.9256 C 0 0 0 0 0 0 -3.0885 -3.4455 0.1951 C 0 0 0 0 0 0 -1.9837 -2.6143 -0.0781 C 0 0 0 0 0 0 -5.2421 -3.7444 1.1874 F 0 0 0 0 0 0 3.0054 -1.8427 0.2803 O 0 0 0 0 0 0 5.8009 0.0952 -0.3262 N 0 3 0 0 0 0 7.4357 -1.2546 -0.0591 H 0 0 0 0 0 0 7.7016 -0.0156 -1.2885 H 0 0 0 0 0 0 7.7755 0.4114 0.4167 H 0 0 0 0 0 0 5.3042 -1.1058 1.3497 H 0 0 0 0 0 0 5.7067 0.5476 1.7469 H 0 0 0 0 0 0 3.2565 0.1129 2.0008 H 0 0 0 0 0 0 3.5798 1.3734 0.8436 H 0 0 0 0 0 0 3.0759 -0.9318 -2.1720 H 0 0 0 0 0 0 3.4661 0.7180 -1.7744 H 0 0 0 0 0 0 5.5291 -0.4786 -2.3530 H 0 0 0 0 0 0 5.1940 -1.7425 -1.1935 H 0 0 0 0 0 0 -3.0527 0.5304 -1.7467 H 0 0 0 0 0 0 -4.8728 2.1901 -2.0868 H 0 0 0 0 0 0 -2.9571 5.0131 0.2351 H 0 0 0 0 0 0 -1.0474 3.4891 0.6916 H 0 0 0 0 0 0 -3.0712 0.2322 1.4744 H 0 0 0 0 0 0 -5.0125 -1.2381 1.9452 H 0 0 0 0 0 0 -3.1033 -4.4676 -0.1540 H 0 0 0 0 0 0 -1.1511 -3.0082 -0.6421 H 0 0 0 0 0 0 2.1027 -2.1344 0.4123 H 0 0 0 0 0 0 5.7236 1.0740 -0.5680 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 26 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M CHG 1 26 1 M END > p38_clustered_3D_MM.sdf > ZINC03832156 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -3.4479 > 5.90755e-05 > 1 $$$$ ZINC03832165 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -2.1657 -2.3886 -0.7389 C 0 0 0 0 0 0 -3.2913 -3.2310 -0.6440 C 0 0 0 0 0 0 -4.3492 -2.8999 0.2235 C 0 0 0 0 0 0 -4.2833 -1.7263 0.9977 C 0 0 0 0 0 0 -3.1592 -0.8819 0.9060 C 0 0 0 0 0 0 -2.0974 -1.2107 0.0351 C 0 0 0 0 0 0 -0.9138 -0.3417 -0.0796 C 0 0 0 0 0 0 -0.8294 1.0037 -0.0651 C 0 0 0 0 0 0 0.5936 1.3397 -0.0604 C 0 0 0 0 0 0 1.1057 2.4587 -0.0857 O 0 0 0 0 0 0 1.2567 0.1630 -0.0076 N 0 0 0 0 0 0 0.3468 -0.8707 -0.0347 N 0 0 0 0 0 0 2.6614 -0.0852 0.0034 C 0 0 0 0 0 0 3.1644 -1.2832 -0.5578 C 0 0 0 0 0 0 4.5461 -1.5574 -0.5394 C 0 0 0 0 0 0 5.4397 -0.6411 0.0447 C 0 0 0 0 0 0 4.9507 0.5501 0.6111 C 0 0 0 0 0 0 3.5695 0.8266 0.5933 C 0 0 0 0 0 0 7.1301 -0.9796 0.0682 Cl 0 0 0 0 0 0 -1.9464 1.9726 -0.1592 C 0 0 0 0 0 0 -3.0421 1.7390 -1.0159 C 0 0 0 0 0 0 -4.0903 2.6739 -1.0466 C 0 0 0 0 0 0 -4.1055 3.7873 -0.2906 N 0 0 0 0 0 0 -3.0586 4.0139 0.5249 C 0 0 0 0 0 0 -1.9658 3.1377 0.6328 C 0 0 0 0 0 0 -5.4288 -3.7103 0.3131 F 0 0 0 0 0 0 -1.3624 -2.6449 -1.4145 H 0 0 0 0 0 0 -3.3500 -4.1313 -1.2375 H 0 0 0 0 0 0 -5.0983 -1.4765 1.6609 H 0 0 0 0 0 0 -3.1198 0.0155 1.5066 H 0 0 0 0 0 0 0.5132 -1.6600 0.5743 H 0 0 0 0 0 0 2.4989 -1.9953 -1.0230 H 0 0 0 0 0 0 4.9241 -2.4699 -0.9766 H 0 0 0 0 0 0 5.6366 1.2534 1.0602 H 0 0 0 0 0 0 3.2201 1.7457 1.0410 H 0 0 0 0 0 0 -3.0856 0.8620 -1.6447 H 0 0 0 0 0 0 -4.9417 2.5206 -1.6930 H 0 0 0 0 0 0 -3.0963 4.9176 1.1151 H 0 0 0 0 0 0 -1.1517 3.3717 1.3038 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 31 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC03832165 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 15.8364 > 0.000123095 > 1 $$$$ ZINC03815680 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -4.9355 0.8021 0.5502 C 0 0 0 0 0 0 -3.5376 0.9489 0.4717 C 0 0 0 0 0 0 -2.7140 -0.1531 0.1548 C 0 0 0 0 0 0 -3.3112 -1.4122 -0.0775 C 0 0 0 0 0 0 -4.7111 -1.5624 -0.0055 C 0 0 0 0 0 0 -5.5287 -0.4544 0.3065 C 0 0 0 0 0 0 -7.0341 -0.6026 0.3622 C 0 0 0 0 0 0 -1.2634 0.0223 0.0803 C 0 0 0 0 0 0 -0.6671 1.2042 -0.0388 N 0 0 0 0 0 0 0.7135 0.9632 -0.0774 C 0 0 0 0 0 0 0.9057 -0.4018 0.0353 C 0 0 0 0 0 0 -0.3556 -0.9578 0.1236 N 0 0 0 0 0 0 2.0843 -1.2574 0.1016 C 0 0 0 0 0 0 3.1474 -0.9434 0.9771 C 0 0 0 0 0 0 4.2834 -1.7732 1.0503 C 0 0 0 0 0 0 4.3659 -2.9271 0.2507 C 0 0 0 0 0 0 3.3117 -3.2498 -0.6227 C 0 0 0 0 0 0 2.1752 -2.4204 -0.6960 C 0 0 0 0 0 0 5.4557 -3.7259 0.3211 F 0 0 0 0 0 0 1.6577 2.0799 -0.2273 C 0 0 0 0 0 0 1.2970 3.3788 0.1827 C 0 0 0 0 0 0 2.2208 4.4232 0.0228 C 0 0 0 0 0 0 3.4440 4.2459 -0.5080 N 0 0 0 0 0 0 3.7905 3.0077 -0.9044 C 0 0 0 0 0 0 2.9367 1.8993 -0.7877 C 0 0 0 0 0 0 -7.6055 -0.2366 -0.9437 N 0 3 0 0 0 0 -5.5330 1.6664 0.8062 H 0 0 0 0 0 0 -3.0877 1.9151 0.6607 H 0 0 0 0 0 0 -2.6998 -2.2695 -0.3209 H 0 0 0 0 0 0 -5.1399 -2.5389 -0.1858 H 0 0 0 0 0 0 -7.3038 -1.6294 0.6165 H 0 0 0 0 0 0 -7.4433 0.0393 1.1449 H 0 0 0 0 0 0 -0.5383 -1.9393 0.2534 H 0 0 0 0 0 0 3.1009 -0.0611 1.6003 H 0 0 0 0 0 0 5.0953 -1.5285 1.7195 H 0 0 0 0 0 0 3.3841 -4.1348 -1.2375 H 0 0 0 0 0 0 1.3824 -2.6793 -1.3825 H 0 0 0 0 0 0 0.3260 3.5728 0.6132 H 0 0 0 0 0 0 1.9708 5.4282 0.3293 H 0 0 0 0 0 0 4.7771 2.8973 -1.3298 H 0 0 0 0 0 0 3.2676 0.9298 -1.1301 H 0 0 0 0 0 0 -7.2217 -0.8433 -1.6540 H 0 0 0 0 0 0 -8.6114 -0.3229 -0.9251 H 0 0 0 0 0 0 -7.3477 0.7160 -1.1591 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 26 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M CHG 1 26 1 M END > p38_clustered_3D_MM.sdf > ZINC03815680 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -21.9715 > 0.000128912 > 1 $$$$ ZINC03815759 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -7.6004 -1.4107 0.1531 C 0 0 0 0 0 0 -6.9378 -0.1619 0.0208 O 0 0 0 0 0 0 -5.5605 -0.1521 0.0183 C 0 0 0 0 0 0 -4.9323 1.1016 -0.1094 C 0 0 0 0 0 0 -3.5282 1.2076 -0.1214 C 0 0 0 0 0 0 -2.7216 0.0553 -0.0053 C 0 0 0 0 0 0 -3.3473 -1.2052 0.1225 C 0 0 0 0 0 0 -4.7528 -1.3100 0.1349 C 0 0 0 0 0 0 -1.2630 0.1754 -0.0228 C 0 0 0 0 0 0 -0.6031 1.3308 -0.0382 N 0 0 0 0 0 0 0.7634 1.0231 -0.0513 C 0 0 0 0 0 0 0.8858 -0.3543 -0.0326 C 0 0 0 0 0 0 -0.4037 -0.8486 -0.0240 N 0 0 0 0 0 0 2.0199 -1.2712 0.0048 C 0 0 0 0 0 0 3.0696 -1.0738 0.9289 C 0 0 0 0 0 0 4.1615 -1.9626 0.9726 C 0 0 0 0 0 0 4.2123 -3.0601 0.0945 C 0 0 0 0 0 0 3.1702 -3.2675 -0.8272 C 0 0 0 0 0 0 2.0779 -2.3787 -0.8709 C 0 0 0 0 0 0 5.2609 -3.9149 0.1360 F 0 0 0 0 0 0 1.7647 2.0987 -0.0892 C 0 0 0 0 0 0 1.4530 3.3818 0.4023 C 0 0 0 0 0 0 2.4303 4.3871 0.3502 C 0 0 0 0 0 0 3.6646 4.1868 -0.1480 N 0 0 0 0 0 0 3.9630 2.9641 -0.6242 C 0 0 0 0 0 0 3.0537 1.8947 -0.6181 C 0 0 0 0 0 0 -7.3574 -2.0805 -0.6728 H 0 0 0 0 0 0 -7.3524 -1.8955 1.0983 H 0 0 0 0 0 0 -8.6782 -1.2489 0.1393 H 0 0 0 0 0 0 -5.5363 1.9927 -0.1992 H 0 0 0 0 0 0 -3.0701 2.1814 -0.2211 H 0 0 0 0 0 0 -2.7609 -2.1058 0.2166 H 0 0 0 0 0 0 -5.1886 -2.2920 0.2360 H 0 0 0 0 0 0 -0.6484 -1.8242 0.0053 H 0 0 0 0 0 0 3.0442 -0.2363 1.6123 H 0 0 0 0 0 0 4.9627 -1.8064 1.6796 H 0 0 0 0 0 0 3.2157 -4.1097 -1.5016 H 0 0 0 0 0 0 1.2922 -2.5478 -1.5931 H 0 0 0 0 0 0 0.4749 3.5919 0.8101 H 0 0 0 0 0 0 2.2165 5.3789 0.7205 H 0 0 0 0 0 0 4.9580 2.8341 -1.0237 H 0 0 0 0 0 0 3.3472 0.9367 -1.0212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC03815759 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -24.9012 > 0.000166977 > 1 $$$$ ZINC03815725 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -5.0534 0.8769 -0.0521 C 0 0 0 0 0 0 -3.6525 1.0278 -0.0746 C 0 0 0 0 0 0 -2.8060 -0.0992 0.0264 C 0 0 0 0 0 0 -3.3849 -1.3836 0.1502 C 0 0 0 0 0 0 -4.7864 -1.5353 0.1732 C 0 0 0 0 0 0 -5.6239 -0.4058 0.0720 C 0 0 0 0 0 0 -7.0698 -0.5638 0.0957 C 0 0 0 0 0 0 -8.2192 -0.6904 0.1146 N 0 0 0 0 0 0 -1.3523 0.0723 -0.0014 C 0 0 0 0 0 0 -0.7364 1.2513 -0.0285 N 0 0 0 0 0 0 0.6406 0.9948 -0.0489 C 0 0 0 0 0 0 0.8145 -0.3769 -0.0222 C 0 0 0 0 0 0 -0.4555 -0.9191 -0.0016 N 0 0 0 0 0 0 1.9822 -1.2505 0.0136 C 0 0 0 0 0 0 3.0301 -1.0070 0.9287 C 0 0 0 0 0 0 4.1548 -1.8539 0.9710 C 0 0 0 0 0 0 4.2408 -2.9553 0.1005 C 0 0 0 0 0 0 3.2008 -3.2084 -0.8122 C 0 0 0 0 0 0 2.0757 -2.3615 -0.8545 C 0 0 0 0 0 0 5.3209 -3.7699 0.1406 F 0 0 0 0 0 0 1.6009 2.1067 -0.1008 C 0 0 0 0 0 0 1.2453 3.3801 0.3860 C 0 0 0 0 0 0 2.1843 4.4207 0.3204 C 0 0 0 0 0 0 3.4210 4.2634 -0.1868 N 0 0 0 0 0 0 3.7612 3.0499 -0.6584 C 0 0 0 0 0 0 2.8924 1.9475 -0.6389 C 0 0 0 0 0 0 -5.6874 1.7494 -0.1304 H 0 0 0 0 0 0 -3.2258 2.0167 -0.1709 H 0 0 0 0 0 0 -2.7662 -2.2641 0.2323 H 0 0 0 0 0 0 -5.2191 -2.5216 0.2696 H 0 0 0 0 0 0 -0.6614 -1.9035 0.0364 H 0 0 0 0 0 0 2.9784 -0.1660 1.6063 H 0 0 0 0 0 0 4.9546 -1.6627 1.6710 H 0 0 0 0 0 0 3.2734 -4.0534 -1.4808 H 0 0 0 0 0 0 1.2922 -2.5655 -1.5701 H 0 0 0 0 0 0 0.2636 3.5563 0.8009 H 0 0 0 0 0 0 1.9367 5.4060 0.6869 H 0 0 0 0 0 0 4.7572 2.9546 -1.0651 H 0 0 0 0 0 0 3.2184 0.9987 -1.0388 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 3 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC03815725 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -20.2579 > 0.000122507 > 1 $$$$ ZINC03832073 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -2.4473 -2.3240 -0.7044 C 0 0 0 0 0 0 -3.6665 -3.0273 -0.6436 C 0 0 0 0 0 0 -4.6881 -2.5952 0.2221 C 0 0 0 0 0 0 -4.4909 -1.4605 1.0304 C 0 0 0 0 0 0 -3.2724 -0.7559 0.9736 C 0 0 0 0 0 0 -2.2434 -1.1829 0.1035 C 0 0 0 0 0 0 -0.9676 -0.4377 0.0261 C 0 0 0 0 0 0 -0.7939 0.8977 0.0501 C 0 0 0 0 0 0 0.5436 1.1766 0.0280 N 0 0 0 0 0 0 1.2410 -0.0106 -0.0030 N 0 0 0 0 0 0 0.3637 -1.0378 0.0331 C 0 0 0 0 0 0 0.6459 -2.2352 0.0523 O 0 0 0 0 0 0 2.6673 -0.0359 0.0026 C 0 0 0 0 0 0 3.3906 -1.1046 -0.5794 C 0 0 0 0 0 0 4.7993 -1.0983 -0.5807 C 0 0 0 0 0 0 5.5010 -0.0234 -0.0053 C 0 0 0 0 0 0 4.7930 1.0469 0.5712 C 0 0 0 0 0 0 3.3842 1.0429 0.5730 C 0 0 0 0 0 0 7.2251 -0.0154 -0.0085 Cl 0 0 0 0 0 0 -1.7816 1.9799 -0.0728 C 0 0 0 0 0 0 -2.9047 1.8637 -0.9094 C 0 0 0 0 0 0 -3.8020 2.9421 -0.9792 C 0 0 0 0 0 0 -3.6319 4.0849 -0.2873 N 0 0 0 0 0 0 -2.5520 4.1924 0.5095 C 0 0 0 0 0 0 -1.5954 3.1724 0.6473 C 0 0 0 0 0 0 -5.8598 -3.2699 0.2769 F 0 0 0 0 0 0 -1.6698 -2.6695 -1.3710 H 0 0 0 0 0 0 -3.8209 -3.9012 -1.2588 H 0 0 0 0 0 0 -5.2775 -1.1343 1.6945 H 0 0 0 0 0 0 -3.1343 0.1110 1.6034 H 0 0 0 0 0 0 0.8554 1.9296 -0.5691 H 0 0 0 0 0 0 2.8767 -1.9395 -1.0337 H 0 0 0 0 0 0 5.3428 -1.9198 -1.0240 H 0 0 0 0 0 0 5.3338 1.8697 1.0153 H 0 0 0 0 0 0 2.8625 1.8692 1.0328 H 0 0 0 0 0 0 -3.0861 0.9703 -1.4888 H 0 0 0 0 0 0 -4.6773 2.8871 -1.6097 H 0 0 0 0 0 0 -2.4465 5.1197 1.0531 H 0 0 0 0 0 0 -0.7509 3.3047 1.3073 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC03832073 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -7.86894 > 9.41924e-05 > 1 $$$$ ZINC03832054 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -4.3984 3.5866 -0.0392 C 0 0 0 0 0 0 -3.2980 3.6895 0.8327 C 0 0 0 0 0 0 -2.3152 2.6804 0.8494 C 0 0 0 0 0 0 -2.4226 1.5583 -0.0012 C 0 0 0 0 0 0 -3.5279 1.4670 -0.8741 C 0 0 0 0 0 0 -4.5129 2.4736 -0.8935 C 0 0 0 0 0 0 -1.4002 0.5176 0.0111 C 0 0 0 0 0 0 -1.4229 -0.8553 0.0050 C 0 0 0 0 0 0 -0.0770 -1.3300 -0.0204 C 0 0 0 0 0 0 0.7512 -0.2402 -0.0263 C 0 0 0 0 0 0 -0.0661 0.8715 -0.0020 N 0 0 0 0 0 0 2.2051 -0.1034 -0.0375 C 0 0 0 0 0 0 3.0193 -1.1702 0.4011 C 0 0 0 0 0 0 4.4236 -1.0483 0.4083 C 0 0 0 0 0 0 5.0433 0.1427 -0.0256 C 0 0 0 0 0 0 4.2326 1.2077 -0.4709 C 0 0 0 0 0 0 2.8287 1.0871 -0.4776 C 0 0 0 0 0 0 6.5428 0.2759 -0.0145 C 0 0 0 0 0 0 7.2288 -0.6921 0.3839 O 0 0 0 0 0 0 -2.6176 -1.7202 0.0283 C 0 0 0 0 0 0 -3.7685 -1.3901 0.7700 C 0 0 0 0 0 0 -4.8714 -2.2588 0.7551 C 0 0 0 0 0 0 -4.8922 -3.4125 0.0623 N 0 0 0 0 0 0 -3.7908 -3.7387 -0.6395 C 0 0 0 0 0 0 -2.6408 -2.9339 -0.6855 C 0 0 0 0 0 0 7.0515 1.3518 -0.4026 O 0 5 0 0 0 0 -5.1525 4.3601 -0.0533 H 0 0 0 0 0 0 -3.2066 4.5415 1.4907 H 0 0 0 0 0 0 -1.4793 2.7648 1.5290 H 0 0 0 0 0 0 -3.6200 0.6168 -1.5349 H 0 0 0 0 0 0 -5.3542 2.3904 -1.5659 H 0 0 0 0 0 0 0.2491 -2.3593 -0.0287 H 0 0 0 0 0 0 0.2779 1.8199 -0.0036 H 0 0 0 0 0 0 2.5736 -2.0905 0.7454 H 0 0 0 0 0 0 5.0440 -1.8652 0.7490 H 0 0 0 0 0 0 4.7076 2.1178 -0.8089 H 0 0 0 0 0 0 2.2455 1.9197 -0.8368 H 0 0 0 0 0 0 -3.8067 -0.4795 1.3492 H 0 0 0 0 0 0 -5.7626 -2.0200 1.3163 H 0 0 0 0 0 0 -3.8281 -4.6703 -1.1846 H 0 0 0 0 0 0 -1.7873 -3.2437 -1.2700 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M CHG 1 26 -1 M END > p38_clustered_3D_MM.sdf > ZINC03832054 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -29.6512 > 8.90867e-05 > 1 $$$$ ZINC03815776 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.7352 -1.9933 -0.1082 C 0 0 0 0 0 0 3.3072 -0.7426 -1.4076 S 0 0 2 0 0 0 4.4643 -0.7358 -2.4086 O 0 0 0 0 0 0 3.5553 0.7256 -0.3434 C 0 0 0 0 0 0 4.8479 1.2826 -0.2743 C 0 0 0 0 0 0 5.0805 2.4234 0.5173 C 0 0 0 0 0 0 4.0201 3.0078 1.2364 C 0 0 0 0 0 0 2.7268 2.4525 1.1639 C 0 0 0 0 0 0 2.4826 1.3052 0.3771 C 0 0 0 0 0 0 1.1301 0.7648 0.3206 C 0 0 0 0 0 0 0.8043 -0.4972 0.5836 N 0 0 0 0 0 0 -0.5851 -0.5946 0.4291 C 0 0 0 0 0 0 -1.0603 0.6524 0.0633 C 0 0 0 0 0 0 0.0446 1.4803 0.0176 N 0 0 0 0 0 0 -2.3803 1.1738 -0.2733 C 0 0 0 0 0 0 -3.2179 0.4761 -1.1715 C 0 0 0 0 0 0 -4.4898 0.9815 -1.5041 C 0 0 0 0 0 0 -4.9355 2.1924 -0.9445 C 0 0 0 0 0 0 -4.1074 2.8971 -0.0522 C 0 0 0 0 0 0 -2.8351 2.3918 0.2805 C 0 0 0 0 0 0 -6.1576 2.6787 -1.2632 F 0 0 0 0 0 0 -1.2660 -1.8755 0.6638 C 0 0 0 0 0 0 -2.6149 -1.9363 1.0622 C 0 0 0 0 0 0 -3.2062 -3.1923 1.2700 C 0 0 0 0 0 0 -2.5437 -4.3525 1.1088 N 0 0 0 0 0 0 -1.2522 -4.2973 0.7349 C 0 0 0 0 0 0 -0.5732 -3.0917 0.5012 C 0 0 0 0 0 0 3.5847 -1.5884 0.8925 H 0 0 0 0 0 0 4.7765 -2.2969 -0.2108 H 0 0 0 0 0 0 3.1026 -2.8729 -0.2200 H 0 0 0 0 0 0 5.6559 0.8358 -0.8371 H 0 0 0 0 0 0 6.0721 2.8502 0.5688 H 0 0 0 0 0 0 4.2007 3.8826 1.8450 H 0 0 0 0 0 0 1.9231 2.9043 1.7270 H 0 0 0 0 0 0 0.0359 2.4520 -0.2500 H 0 0 0 0 0 0 -2.8897 -0.4545 -1.6135 H 0 0 0 0 0 0 -5.1273 0.4436 -2.1901 H 0 0 0 0 0 0 -4.4554 3.8252 0.3766 H 0 0 0 0 0 0 -2.2179 2.9426 0.9755 H 0 0 0 0 0 0 -3.1942 -1.0372 1.2134 H 0 0 0 0 0 0 -4.2395 -3.2674 1.5754 H 0 0 0 0 0 0 -0.7450 -5.2435 0.6171 H 0 0 0 0 0 0 0.4645 -3.0995 0.2037 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC03815776 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_3_4_1 > -31.7362 > 0.000100242 > 1 $$$$ ZINC03815705 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -3.2269 1.1172 -0.0668 C 0 0 0 0 0 0 -4.6303 0.9907 -0.0461 C 0 0 0 0 0 0 -5.2379 -0.2814 0.0606 C 0 0 0 0 0 0 -4.4077 -1.4233 0.1460 C 0 0 0 0 0 0 -3.0036 -1.2981 0.1251 C 0 0 0 0 0 0 -2.4005 -0.0246 0.0187 C 0 0 0 0 0 0 -0.9438 0.1209 -0.0064 C 0 0 0 0 0 0 -0.3077 1.2890 -0.0289 N 0 0 0 0 0 0 1.0648 1.0088 -0.0480 C 0 0 0 0 0 0 1.2148 -0.3658 -0.0251 C 0 0 0 0 0 0 -0.0645 -0.8861 -0.0081 N 0 0 0 0 0 0 2.3670 -1.2596 0.0101 C 0 0 0 0 0 0 3.4174 -1.0370 0.9278 C 0 0 0 0 0 0 4.5272 -1.9035 0.9695 C 0 0 0 0 0 0 4.5956 -3.0036 0.0959 C 0 0 0 0 0 0 3.5531 -3.2359 -0.8194 C 0 0 0 0 0 0 2.4429 -2.3695 -0.8611 C 0 0 0 0 0 0 5.6614 -3.8369 0.1354 F 0 0 0 0 0 0 2.0442 2.1040 -0.0951 C 0 0 0 0 0 0 1.7099 3.3821 0.3946 C 0 0 0 0 0 0 2.6668 4.4064 0.3335 C 0 0 0 0 0 0 3.9016 4.2290 -0.1719 N 0 0 0 0 0 0 4.2216 3.0111 -0.6462 C 0 0 0 0 0 0 3.3338 1.9240 -0.6313 C 0 0 0 0 0 0 -6.7096 -0.4154 0.0826 N 0 3 0 0 0 0 -7.3856 0.6054 0.0077 O 0 0 0 0 0 0 -7.1854 -1.5427 0.1743 O 0 5 0 0 0 0 -2.7835 2.1000 -0.1497 H 0 0 0 0 0 0 -5.2428 1.8788 -0.1128 H 0 0 0 0 0 0 -4.8520 -2.4052 0.2290 H 0 0 0 0 0 0 -2.4021 -2.1916 0.1948 H 0 0 0 0 0 0 -0.2867 -1.8671 0.0272 H 0 0 0 0 0 0 3.3791 -0.1973 1.6079 H 0 0 0 0 0 0 5.3289 -1.7282 1.6716 H 0 0 0 0 0 0 3.6122 -4.0800 -1.4904 H 0 0 0 0 0 0 1.6574 -2.5578 -1.5788 H 0 0 0 0 0 0 0.7306 3.5743 0.8081 H 0 0 0 0 0 0 2.4357 5.3949 0.7022 H 0 0 0 0 0 0 5.2166 2.8997 -1.0514 H 0 0 0 0 0 0 3.6441 0.9707 -1.0331 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > p38_clustered_3D_MM.sdf > ZINC03815705 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -16.291 > 7.39374e-05 > 1 $$$$ ZINC03815700 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 6.9227 -0.4935 -1.6083 C 0 0 0 0 0 0 6.7394 0.0901 0.1413 S 0 0 2 0 0 0 7.1069 -1.0970 1.0332 O 0 0 0 0 0 0 4.9178 0.1534 0.1196 C 0 0 0 0 0 0 4.2651 1.3654 -0.1736 C 0 0 0 0 0 0 2.8562 1.4076 -0.2000 C 0 0 0 0 0 0 2.0998 0.2412 0.0634 C 0 0 0 0 0 0 2.7717 -0.9666 0.3594 C 0 0 0 0 0 0 4.1795 -1.0134 0.3899 C 0 0 0 0 0 0 0.6374 0.2765 0.0449 C 0 0 0 0 0 0 -0.1111 1.3840 0.0725 N 0 0 0 0 0 0 -1.4454 1.0284 0.0315 C 0 0 0 0 0 0 -1.4698 -0.3499 -0.0008 C 0 0 0 0 0 0 -0.1438 -0.8017 -0.0018 N 0 0 0 0 0 0 -2.5890 -1.2994 -0.0158 C 0 0 0 0 0 0 -3.8136 -0.9904 0.6144 C 0 0 0 0 0 0 -4.8833 -1.9078 0.5882 C 0 0 0 0 0 0 -4.7328 -3.1443 -0.0666 C 0 0 0 0 0 0 -3.5139 -3.4648 -0.6924 C 0 0 0 0 0 0 -2.4468 -2.5446 -0.6646 C 0 0 0 0 0 0 -5.7589 -4.0244 -0.0932 F 0 0 0 0 0 0 -2.4855 2.0445 0.0086 C 0 0 0 0 0 0 -3.5544 1.9643 -0.8995 C 0 0 0 0 0 0 -4.5295 2.9757 -0.8903 C 0 0 0 0 0 0 -4.4952 4.0221 -0.0441 N 0 0 0 0 0 0 -3.4686 4.0992 0.8234 C 0 0 0 0 0 0 -2.4408 3.1426 0.8844 C 0 0 0 0 0 0 7.0335 -1.5775 -1.6266 H 0 0 0 0 0 0 6.0543 -0.2228 -2.2086 H 0 0 0 0 0 0 7.8086 -0.0473 -2.0587 H 0 0 0 0 0 0 4.8405 2.2565 -0.3771 H 0 0 0 0 0 0 2.3633 2.3391 -0.4324 H 0 0 0 0 0 0 2.2009 -1.8603 0.5686 H 0 0 0 0 0 0 4.6931 -1.9356 0.6233 H 0 0 0 0 0 0 0.2367 2.3280 0.1050 H 0 0 0 0 0 0 -3.9297 -0.0480 1.1271 H 0 0 0 0 0 0 -5.8183 -1.6669 1.0720 H 0 0 0 0 0 0 -3.3984 -4.4156 -1.1910 H 0 0 0 0 0 0 -1.5083 -2.7867 -1.1411 H 0 0 0 0 0 0 -3.6199 1.1504 -1.6058 H 0 0 0 0 0 0 -5.3596 2.9426 -1.5805 H 0 0 0 0 0 0 -3.4666 4.9483 1.4908 H 0 0 0 0 0 0 -1.6467 3.2454 1.6084 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC03815700 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_3_4_1 > -48.0718 > 4.32868e-05 > 1 $$$$ ZINC03995359 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 6.9825 0.3336 -1.5001 C 0 0 0 0 0 0 6.6735 0.7398 0.2817 S 0 0 2 0 0 0 7.2020 -0.4445 1.0925 O 0 0 0 0 0 0 4.8652 0.5220 0.2068 C 0 0 0 0 0 0 4.0341 1.6402 0.0089 C 0 0 0 0 0 0 2.6365 1.4657 -0.0536 C 0 0 0 0 0 0 2.0689 0.1760 0.0794 C 0 0 0 0 0 0 2.9191 -0.9358 0.2797 C 0 0 0 0 0 0 4.3160 -0.7656 0.3457 C 0 0 0 0 0 0 0.6194 -0.0148 0.0235 C 0 0 0 0 0 0 0.0206 -1.1975 -0.0883 N 0 0 0 0 0 0 -1.3595 -0.9583 -0.1052 C 0 0 0 0 0 0 -1.5527 0.4061 0.0130 C 0 0 0 0 0 0 -0.2907 0.9625 0.0828 N 0 0 0 0 0 0 -2.7329 1.2594 0.0980 C 0 0 0 0 0 0 -3.7835 0.9410 0.9867 C 0 0 0 0 0 0 -4.9203 1.7678 1.0766 C 0 0 0 0 0 0 -5.0157 2.9237 0.2810 C 0 0 0 0 0 0 -3.9731 3.2515 -0.6045 C 0 0 0 0 0 0 -2.8360 2.4247 -0.6944 C 0 0 0 0 0 0 -6.1075 3.7190 0.3668 F 0 0 0 0 0 0 -2.3037 -2.0769 -0.2417 C 0 0 0 0 0 0 -1.9336 -3.3763 0.1578 C 0 0 0 0 0 0 -2.8572 -4.4225 0.0126 C 0 0 0 0 0 0 -4.0927 -4.2470 -0.4919 N 0 0 0 0 0 0 -4.4468 -3.0082 -0.8800 C 0 0 0 0 0 0 -3.5938 -1.8982 -0.7772 C 0 0 0 0 0 0 7.2599 -0.7158 -1.5974 H 0 0 0 0 0 0 6.0961 0.5166 -2.1072 H 0 0 0 0 0 0 7.7987 0.9440 -1.8849 H 0 0 0 0 0 0 4.4658 2.6253 -0.0926 H 0 0 0 0 0 0 2.0105 2.3308 -0.2099 H 0 0 0 0 0 0 2.4988 -1.9259 0.3886 H 0 0 0 0 0 0 4.9658 -1.6146 0.5076 H 0 0 0 0 0 0 -0.0972 1.9422 0.2076 H 0 0 0 0 0 0 -3.7243 0.0574 1.6070 H 0 0 0 0 0 0 -5.7220 1.5192 1.7562 H 0 0 0 0 0 0 -4.0530 4.1383 -1.2155 H 0 0 0 0 0 0 -2.0502 2.6866 -1.3883 H 0 0 0 0 0 0 -0.9521 -3.5676 0.5666 H 0 0 0 0 0 0 -2.5981 -5.4275 0.3112 H 0 0 0 0 0 0 -5.4413 -2.8983 -1.2866 H 0 0 0 0 0 0 -3.9305 -0.9283 -1.1122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC03995359 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_3_4_1 > -29.5767 > 8.69976e-05 > 1 $$$$ ZINC03794516 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 7.2796 -0.2868 -1.4475 C 0 0 0 0 0 0 7.0013 0.1309 0.3367 S 0 0 2 0 0 0 7.3492 -1.1274 1.1338 O 0 0 0 0 0 0 5.1819 0.1684 0.2308 C 0 0 0 0 0 0 4.5210 1.3907 0.0067 C 0 0 0 0 0 0 3.1145 1.4139 -0.0855 C 0 0 0 0 0 0 2.3685 0.2185 0.0438 C 0 0 0 0 0 0 3.0485 -0.9995 0.2722 C 0 0 0 0 0 0 4.4539 -1.0277 0.3677 C 0 0 0 0 0 0 0.9082 0.2331 -0.0441 C 0 0 0 0 0 0 0.1388 1.3245 0.0238 N 0 0 0 0 0 0 -1.1852 0.9530 -0.1077 C 0 0 0 0 0 0 -1.1826 -0.4197 -0.2372 C 0 0 0 0 0 0 0.1499 -0.8506 -0.2046 N 0 0 0 0 0 0 -2.2831 -1.3827 -0.3730 C 0 0 0 0 0 0 -2.0855 -2.5790 -1.0954 C 0 0 0 0 0 0 -3.1323 -3.5111 -1.2419 C 0 0 0 0 0 0 -4.3884 -3.2496 -0.6614 C 0 0 0 0 0 0 -4.5910 -2.0610 0.0659 C 0 0 0 0 0 0 -3.5422 -1.1338 0.2111 C 0 0 0 0 0 0 -6.1283 -1.7414 0.7791 Cl 0 0 0 0 0 0 -2.2414 1.9528 -0.1103 C 0 0 0 0 0 0 -3.2675 1.9181 -1.0692 C 0 0 0 0 0 0 -4.2605 2.9116 -1.0362 C 0 0 0 0 0 0 -4.2807 3.9005 -0.1231 N 0 0 0 0 0 0 -3.2958 3.9333 0.7940 C 0 0 0 0 0 0 -2.2550 2.9900 0.8379 C 0 0 0 0 0 0 7.4138 -1.3625 -1.5586 H 0 0 0 0 0 0 6.4351 0.0233 -2.0628 H 0 0 0 0 0 0 8.1763 0.2134 -1.8115 H 0 0 0 0 0 0 5.0885 2.3042 -0.0942 H 0 0 0 0 0 0 2.6159 2.3540 -0.2641 H 0 0 0 0 0 0 2.4855 -1.9161 0.3790 H 0 0 0 0 0 0 4.9731 -1.9584 0.5493 H 0 0 0 0 0 0 0.4670 2.2692 0.1394 H 0 0 0 0 0 0 -1.1185 -2.7736 -1.5367 H 0 0 0 0 0 0 -2.9689 -4.4234 -1.7970 H 0 0 0 0 0 0 -5.1961 -3.9600 -0.7693 H 0 0 0 0 0 0 -3.7033 -0.2307 0.7789 H 0 0 0 0 0 0 -3.2879 1.1532 -1.8307 H 0 0 0 0 0 0 -5.0588 2.9126 -1.7636 H 0 0 0 0 0 0 -3.3384 4.7356 1.5158 H 0 0 0 0 0 0 -1.4965 3.0553 1.6031 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC03794516 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_3_4_1 > -46.6525 > 6.31159e-05 > 1 $$$$ ZINC03815770 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -3.2768 1.1125 -0.0881 C 0 0 0 0 0 0 -4.6785 0.9606 -0.0729 C 0 0 0 0 0 0 -5.2610 -0.3189 0.0558 C 0 0 0 0 0 0 -4.4183 -1.4446 0.1710 C 0 0 0 0 0 0 -3.0174 -1.2974 0.1561 C 0 0 0 0 0 0 -2.4346 -0.0156 0.0255 C 0 0 0 0 0 0 -0.9811 0.1425 0.0004 C 0 0 0 0 0 0 -0.3387 1.3093 -0.0225 N 0 0 0 0 0 0 1.0310 1.0221 -0.0432 C 0 0 0 0 0 0 1.1769 -0.3531 -0.0208 C 0 0 0 0 0 0 -0.1049 -0.8665 -0.0026 N 0 0 0 0 0 0 2.3283 -1.2502 0.0110 C 0 0 0 0 0 0 3.3895 -1.0219 0.9145 C 0 0 0 0 0 0 4.4978 -1.8905 0.9513 C 0 0 0 0 0 0 4.5533 -2.9990 0.0873 C 0 0 0 0 0 0 3.4987 -3.2384 -0.8123 C 0 0 0 0 0 0 2.3904 -2.3695 -0.8490 C 0 0 0 0 0 0 5.6192 -3.8333 0.1212 F 0 0 0 0 0 0 2.0140 2.1139 -0.0913 C 0 0 0 0 0 0 1.6884 3.3910 0.4064 C 0 0 0 0 0 0 2.6479 4.4122 0.3450 C 0 0 0 0 0 0 3.8811 4.2336 -0.1661 N 0 0 0 0 0 0 4.1914 3.0165 -0.6496 C 0 0 0 0 0 0 3.3002 1.9325 -0.6356 C 0 0 0 0 0 0 -6.7571 -0.4835 0.0699 C 0 0 0 0 0 0 -7.4745 0.5363 -0.0333 O 0 0 0 0 0 0 -7.2297 -1.6369 0.1834 O 0 5 0 0 0 0 -2.8528 2.1004 -0.1896 H 0 0 0 0 0 0 -5.3249 1.8226 -0.1607 H 0 0 0 0 0 0 -4.8676 -2.4229 0.2711 H 0 0 0 0 0 0 -2.4100 -2.1829 0.2490 H 0 0 0 0 0 0 -0.3478 -1.8426 0.0309 H 0 0 0 0 0 0 3.3580 -0.1762 1.5874 H 0 0 0 0 0 0 5.3070 -1.7102 1.6430 H 0 0 0 0 0 0 3.5447 -4.0898 -1.4748 H 0 0 0 0 0 0 1.5926 -2.5629 -1.5522 H 0 0 0 0 0 0 0.7098 3.5824 0.8236 H 0 0 0 0 0 0 2.4212 5.3995 0.7196 H 0 0 0 0 0 0 5.1834 2.9029 -1.0612 H 0 0 0 0 0 0 3.6014 0.9797 -1.0451 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 1 27 -1 M END > p38_clustered_3D_MM.sdf > ZINC03815770 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -30.2318 > 0.00013935 > 1 $$$$ ZINC04617912 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -5.6013 -1.8903 -1.2119 C 0 0 0 0 0 0 -5.6065 -1.2325 0.5211 S 0 0 2 0 0 0 -6.9876 -0.6131 0.7438 O 0 0 0 0 0 0 -4.4788 0.1608 0.1912 C 0 0 0 0 0 0 -5.0064 1.4378 -0.0761 C 0 0 0 0 0 0 -4.1298 2.5086 -0.3368 C 0 0 0 0 0 0 -2.7354 2.2976 -0.3292 C 0 0 0 0 0 0 -2.2049 1.0138 -0.0605 C 0 0 0 0 0 0 -3.0883 -0.0556 0.2035 C 0 0 0 0 0 0 -0.7613 0.7839 -0.0442 C 0 0 0 0 0 0 0.1756 1.7373 -0.0291 N 0 0 0 0 0 0 1.4229 1.1440 -0.0253 C 0 0 0 0 0 0 1.1962 -0.2161 -0.0185 C 0 0 0 0 0 0 -0.1898 -0.4202 -0.0411 N 0 0 0 0 0 0 2.1259 -1.3511 0.0219 C 0 0 0 0 0 0 1.7803 -2.5662 -0.6067 C 0 0 0 0 0 0 2.6644 -3.6635 -0.5811 C 0 0 0 0 0 0 3.9024 -3.5514 0.0785 C 0 0 0 0 0 0 4.2545 -2.3458 0.7133 C 0 0 0 0 0 0 3.3674 -1.2508 0.6859 C 0 0 0 0 0 0 4.7530 -4.6021 0.1035 F 0 0 0 0 0 0 2.6316 1.9525 -0.0494 C 0 0 0 0 0 0 3.6889 1.6461 -0.9222 C 0 0 0 0 0 0 4.8322 2.4627 -0.9155 C 0 0 0 0 0 0 4.9703 3.5273 -0.1034 N 0 0 0 0 0 0 3.9546 3.8219 0.7298 C 0 0 0 0 0 0 2.7680 3.0713 0.7900 C 0 0 0 0 0 0 -4.7056 -1.5826 -1.7512 H 0 0 0 0 0 0 -5.6382 -2.9789 -1.1959 H 0 0 0 0 0 0 -6.4744 -1.5219 -1.7497 H 0 0 0 0 0 0 -6.0770 1.5899 -0.0767 H 0 0 0 0 0 0 -4.5293 3.4912 -0.5427 H 0 0 0 0 0 0 -2.0801 3.1292 -0.5382 H 0 0 0 0 0 0 -2.6950 -1.0396 0.4148 H 0 0 0 0 0 0 0.0048 2.7297 -0.0353 H 0 0 0 0 0 0 0.8283 -2.6472 -1.1099 H 0 0 0 0 0 0 2.3946 -4.5905 -1.0648 H 0 0 0 0 0 0 5.2032 -2.2644 1.2227 H 0 0 0 0 0 0 3.6367 -0.3315 1.1828 H 0 0 0 0 0 0 3.6211 0.8094 -1.6011 H 0 0 0 0 0 0 5.6583 2.2541 -1.5793 H 0 0 0 0 0 0 4.0924 4.6808 1.3699 H 0 0 0 0 0 0 1.9893 3.3438 1.4862 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC04617912 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_3_4_1 > -52.1344 > 0.000134595 > 1 $$$$ ZINC04617922 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.4517 -0.3812 2.4324 C 0 0 0 0 0 0 -3.3336 1.1865 1.9727 S 0 0 1 0 0 0 -2.3057 2.3160 1.8615 O 0 0 0 0 0 0 -3.8080 0.7196 0.2597 C 0 0 0 0 0 0 -5.1936 0.7233 -0.0040 C 0 0 0 0 0 0 -5.6797 0.3623 -1.2739 C 0 0 0 0 0 0 -4.7778 -0.0062 -2.2874 C 0 0 0 0 0 0 -3.3936 -0.0079 -2.0297 C 0 0 0 0 0 0 -2.8839 0.3552 -0.7618 C 0 0 0 0 0 0 -1.4274 0.3373 -0.5958 C 0 0 0 0 0 0 -0.7055 1.1777 0.1459 N 0 0 0 0 0 0 0.6292 0.8350 0.0669 C 0 0 0 0 0 0 0.6891 -0.2237 -0.8149 C 0 0 0 0 0 0 -0.6211 -0.5337 -1.2040 N 0 0 0 0 0 0 1.8301 -0.9735 -1.3500 C 0 0 0 0 0 0 3.0702 -0.3406 -1.5799 C 0 0 0 0 0 0 4.1621 -1.0711 -2.0907 C 0 0 0 0 0 0 4.0172 -2.4409 -2.3797 C 0 0 0 0 0 0 2.7822 -3.0793 -2.1610 C 0 0 0 0 0 0 1.6930 -2.3455 -1.6493 C 0 0 0 0 0 0 5.0640 -3.1429 -2.8689 F 0 0 0 0 0 0 1.6267 1.5472 0.8529 C 0 0 0 0 0 0 2.6961 0.8651 1.4590 C 0 0 0 0 0 0 3.6238 1.5966 2.2196 C 0 0 0 0 0 0 3.5445 2.9282 2.3974 N 0 0 0 0 0 0 2.5127 3.5788 1.8264 C 0 0 0 0 0 0 1.5340 2.9356 1.0507 C 0 0 0 0 0 0 -2.6300 -1.1692 1.7009 H 0 0 0 0 0 0 -1.3779 -0.2067 2.4987 H 0 0 0 0 0 0 -2.8008 -0.7307 3.4033 H 0 0 0 0 0 0 -5.8893 1.0053 0.7729 H 0 0 0 0 0 0 -6.7423 0.3678 -1.4706 H 0 0 0 0 0 0 -5.1440 -0.2850 -3.2651 H 0 0 0 0 0 0 -2.7068 -0.2881 -2.8162 H 0 0 0 0 0 0 -1.1145 1.8840 0.7609 H 0 0 0 0 0 0 3.1797 0.7122 -1.3684 H 0 0 0 0 0 0 5.1093 -0.5825 -2.2644 H 0 0 0 0 0 0 2.6716 -4.1291 -2.3878 H 0 0 0 0 0 0 0.7416 -2.8284 -1.4830 H 0 0 0 0 0 0 2.7974 -0.2047 1.3628 H 0 0 0 0 0 0 4.4527 1.0972 2.6991 H 0 0 0 0 0 0 2.4675 4.6453 1.9903 H 0 0 0 0 0 0 0.7283 3.5069 0.6141 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC04617922 > 9 > CORINA 3.44 0027 09.01.2008 > 0.92 > 2_R_3_4_1 > -53.8191 > 7.80352e-05 > 1 $$$$ ZINC03815741 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -5.9548 -1.1315 0.9868 C 0 0 0 0 0 0 -5.9265 -0.2883 -0.6635 S 0 0 2 0 0 0 -5.3601 -1.3020 -1.6588 O 0 0 0 0 0 0 -4.5492 0.8363 -0.2691 C 0 0 0 0 0 0 -4.8097 2.1922 0.0026 C 0 0 0 0 0 0 -3.7385 3.0541 0.3081 C 0 0 0 0 0 0 -2.4187 2.5576 0.3399 C 0 0 0 0 0 0 -2.1585 1.1940 0.0677 C 0 0 0 0 0 0 -3.2348 0.3346 -0.2417 C 0 0 0 0 0 0 -0.7948 0.6715 0.0906 C 0 0 0 0 0 0 -0.4873 -0.6155 0.2220 N 0 0 0 0 0 0 0.9100 -0.7064 0.1921 C 0 0 0 0 0 0 1.4133 0.5719 0.0304 C 0 0 0 0 0 0 0.3148 1.4077 -0.0204 N 0 0 0 0 0 0 2.7573 1.1216 -0.1112 C 0 0 0 0 0 0 3.6760 0.5415 -1.0136 C 0 0 0 0 0 0 4.9715 1.0752 -1.1583 C 0 0 0 0 0 0 5.3597 2.1970 -0.4040 C 0 0 0 0 0 0 4.4509 2.7844 0.4946 C 0 0 0 0 0 0 3.1550 2.2508 0.6392 C 0 0 0 0 0 0 6.6043 2.7107 -0.5422 F 0 0 0 0 0 0 1.5695 -2.0124 0.3327 C 0 0 0 0 0 0 0.8947 -3.1952 -0.0287 C 0 0 0 0 0 0 1.5511 -4.4263 0.1194 C 0 0 0 0 0 0 2.8062 -4.5373 0.5931 N 0 0 0 0 0 0 3.4511 -3.4096 0.9443 C 0 0 0 0 0 0 2.8795 -2.1322 0.8351 C 0 0 0 0 0 0 -5.5669 -0.4795 1.7692 H 0 0 0 0 0 0 -6.9753 -1.4130 1.2438 H 0 0 0 0 0 0 -5.3449 -2.0341 0.9518 H 0 0 0 0 0 0 -5.8221 2.5685 -0.0265 H 0 0 0 0 0 0 -3.9296 4.0968 0.5182 H 0 0 0 0 0 0 -1.6123 3.2325 0.5843 H 0 0 0 0 0 0 -3.0572 -0.7087 -0.4655 H 0 0 0 0 0 0 0.3493 2.4021 -0.1731 H 0 0 0 0 0 0 3.3920 -0.3195 -1.6029 H 0 0 0 0 0 0 5.6710 0.6270 -1.8483 H 0 0 0 0 0 0 4.7551 3.6437 1.0736 H 0 0 0 0 0 0 2.4743 2.7088 1.3423 H 0 0 0 0 0 0 -0.1148 -3.1573 -0.4122 H 0 0 0 0 0 0 1.0558 -5.3472 -0.1508 H 0 0 0 0 0 0 4.4543 -3.5293 1.3260 H 0 0 0 0 0 0 3.4428 -1.2625 1.1395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC03815741 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_3_4_1 > -32.696 > 7.15721e-05 > 1 $$$$ ZINC04617919 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 6.7995 -0.3460 -1.4248 C 0 0 0 0 0 0 6.5872 0.5492 0.1842 S 0 0 2 0 0 0 7.0314 -0.4207 1.2803 O 0 0 0 0 0 0 4.7653 0.4966 0.1797 C 0 0 0 0 0 0 4.0365 1.5996 -0.3031 C 0 0 0 0 0 0 2.6277 1.5502 -0.3156 C 0 0 0 0 0 0 1.9476 0.4005 0.1507 C 0 0 0 0 0 0 2.6952 -0.6968 0.6354 C 0 0 0 0 0 0 4.1032 -0.6510 0.6530 C 0 0 0 0 0 0 0.4863 0.3415 0.1464 C 0 0 0 0 0 0 -0.3318 1.3903 0.0083 N 0 0 0 0 0 0 -1.6408 0.9495 0.0449 C 0 0 0 0 0 0 -1.5766 -0.4159 0.2159 C 0 0 0 0 0 0 -0.2240 -0.7781 0.2797 N 0 0 0 0 0 0 -2.6615 -1.4001 0.3658 C 0 0 0 0 0 0 -3.6854 -1.1442 1.3022 C 0 0 0 0 0 0 -4.7549 -2.0466 1.4685 C 0 0 0 0 0 0 -4.8103 -3.2200 0.6927 C 0 0 0 0 0 0 -3.7970 -3.4868 -0.2481 C 0 0 0 0 0 0 -2.7273 -2.5836 -0.4136 C 0 0 0 0 0 0 -2.7551 1.8747 -0.0983 C 0 0 0 0 0 0 -3.8947 1.5248 -0.8422 C 0 0 0 0 0 0 -4.9426 2.4535 -0.9566 C 0 0 0 0 0 0 -4.9140 3.6695 -0.3800 N 0 0 0 0 0 0 -3.8212 4.0045 0.3309 C 0 0 0 0 0 0 -2.7189 3.1484 0.4962 C 0 0 0 0 0 0 -1.4542 -2.9569 -1.6517 S 0 0 0 0 0 0 6.9733 -1.4055 -1.2382 H 0 0 0 0 0 0 5.9149 -0.2445 -2.0534 H 0 0 0 0 0 0 7.6564 0.0557 -1.9643 H 0 0 0 0 0 0 4.5540 2.4771 -0.6621 H 0 0 0 0 0 0 2.0760 2.3968 -0.6943 H 0 0 0 0 0 0 2.1830 -1.5764 0.9993 H 0 0 0 0 0 0 4.6750 -1.4874 1.0303 H 0 0 0 0 0 0 -0.0451 2.3481 -0.1090 H 0 0 0 0 0 0 -3.6421 -0.2435 1.8960 H 0 0 0 0 0 0 -5.5302 -1.8365 2.1914 H 0 0 0 0 0 0 -5.6288 -3.9154 0.8178 H 0 0 0 0 0 0 -3.8384 -4.3855 -0.8464 H 0 0 0 0 0 0 -3.9635 0.5677 -1.3363 H 0 0 0 0 0 0 -5.8276 2.2129 -1.5270 H 0 0 0 0 0 0 -3.8257 4.9846 0.7845 H 0 0 0 0 0 0 -1.8753 3.4645 1.0903 H 0 0 0 0 0 0 -0.6233 -2.0191 -1.1561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 27 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC04617919 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_3_4_1 > -30.7992 > 0.00011158 > 1 $$$$ ZINC03794511 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 5.6915 -2.4802 1.6826 C 0 0 0 0 0 0 4.4781 -2.6257 0.7914 C 0 0 0 0 0 0 3.4594 -1.6564 0.7949 C 0 0 0 0 0 0 2.3492 -1.8357 -0.0483 C 0 0 0 0 0 0 2.3069 -2.9851 -0.8557 C 0 0 0 0 0 0 3.3784 -3.8924 -0.7966 C 0 0 0 0 0 0 4.4459 -3.7195 0.0071 N 0 0 0 0 0 0 1.2680 -0.8638 -0.0762 C 0 0 0 0 0 0 1.2382 0.5134 -0.1316 C 0 0 0 0 0 0 -0.1028 0.9151 -0.0774 N 0 0 0 0 0 0 -0.8411 -0.1922 -0.0081 C 0 0 0 0 0 0 -0.0503 -1.2705 -0.0111 N 0 0 0 0 0 0 -2.3028 -0.2119 0.0652 C 0 0 0 0 0 0 -3.0204 -1.4225 -0.0839 C 0 0 0 0 0 0 -4.4280 -1.4323 -0.0072 C 0 0 0 0 0 0 -5.1192 -0.2276 0.2208 C 0 0 0 0 0 0 -4.4202 0.9832 0.3768 C 0 0 0 0 0 0 -3.0136 0.9879 0.2970 C 0 0 0 0 0 0 -6.9400 -0.2324 0.3067 S 0 0 1 0 0 0 -7.3247 1.0049 1.1197 O 0 0 0 0 0 0 -7.2079 0.2076 -1.4737 C 0 0 0 0 0 0 2.3189 1.5006 -0.2402 C 0 0 0 0 0 0 2.1615 2.7818 0.3302 C 0 0 0 0 0 0 3.1924 3.7387 0.2402 C 0 0 0 0 0 0 4.3900 3.4187 -0.4258 C 0 0 0 0 0 0 4.5552 2.1460 -1.0031 C 0 0 0 0 0 0 3.5216 1.1922 -0.9116 C 0 0 0 0 0 0 5.3816 4.3338 -0.5121 F 0 0 0 0 0 0 6.4633 -1.9046 1.1725 H 0 0 0 0 0 0 6.1038 -3.4568 1.9385 H 0 0 0 0 0 0 5.4320 -1.9694 2.6097 H 0 0 0 0 0 0 3.5167 -0.7956 1.4446 H 0 0 0 0 0 0 1.4816 -3.1633 -1.5276 H 0 0 0 0 0 0 3.3802 -4.7790 -1.4132 H 0 0 0 0 0 0 -0.3567 -2.2261 0.0672 H 0 0 0 0 0 0 -2.4992 -2.3501 -0.2633 H 0 0 0 0 0 0 -4.9732 -2.3576 -0.1220 H 0 0 0 0 0 0 -4.9625 1.9001 0.5609 H 0 0 0 0 0 0 -2.4739 1.9166 0.4177 H 0 0 0 0 0 0 -6.3503 -0.0746 -2.0843 H 0 0 0 0 0 0 -8.0896 -0.3057 -1.8555 H 0 0 0 0 0 0 -7.3639 1.2819 -1.5694 H 0 0 0 0 0 0 1.2398 3.0229 0.8389 H 0 0 0 0 0 0 3.0653 4.7168 0.6797 H 0 0 0 0 0 0 5.4734 1.9046 -1.5176 H 0 0 0 0 0 0 3.6491 0.2207 -1.3639 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC03794511 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 19_S_20_16_21 > -50.0355 > 6.16693e-05 > 1 $$$$ ZINC00833184 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -6.7782 -0.6507 1.6689 C 0 0 0 0 0 0 -6.3968 -0.1356 -0.0348 S 0 0 0 0 0 0 -6.8063 -1.2307 -0.9245 O 0 0 0 0 0 0 -6.9478 1.2145 -0.2160 O 0 0 0 0 0 0 -4.6105 -0.0220 -0.0657 C 0 0 0 0 0 0 -3.9835 1.1992 0.2477 C 0 0 0 0 0 0 -2.5756 1.2785 0.2624 C 0 0 0 0 0 0 -1.7930 0.1350 -0.0233 C 0 0 0 0 0 0 -2.4369 -1.0868 -0.3264 C 0 0 0 0 0 0 -3.8441 -1.1689 -0.3452 C 0 0 0 0 0 0 -0.3320 0.2062 -0.0170 C 0 0 0 0 0 0 0.3905 1.3309 -0.0410 N 0 0 0 0 0 0 1.7325 1.0048 -0.0154 C 0 0 0 0 0 0 1.7883 -0.3728 0.0038 C 0 0 0 0 0 0 0.4728 -0.8548 0.0130 N 0 0 0 0 0 0 2.9299 -1.2956 -0.0010 C 0 0 0 0 0 0 4.1388 -0.9539 -0.6446 C 0 0 0 0 0 0 5.2301 -1.8457 -0.6375 C 0 0 0 0 0 0 5.1172 -3.0893 0.0115 C 0 0 0 0 0 0 3.9143 -3.4423 0.6507 C 0 0 0 0 0 0 2.8254 -2.5475 0.6420 C 0 0 0 0 0 0 6.1639 -3.9451 0.0197 F 0 0 0 0 0 0 2.7501 2.0436 0.0073 C 0 0 0 0 0 0 3.8305 1.9774 0.9028 C 0 0 0 0 0 0 4.7829 3.0103 0.8941 C 0 0 0 0 0 0 4.7159 4.0646 0.0598 N 0 0 0 0 0 0 3.6780 4.1285 -0.7953 C 0 0 0 0 0 0 2.6711 3.1499 -0.8557 C 0 0 0 0 0 0 -6.3062 -1.6116 1.8608 H 0 0 0 0 0 0 -6.4065 0.1038 2.3581 H 0 0 0 0 0 0 -7.8584 -0.7411 1.7611 H 0 0 0 0 0 0 -4.5877 2.0679 0.4683 H 0 0 0 0 0 0 -2.1054 2.2198 0.5036 H 0 0 0 0 0 0 -1.8444 -1.9636 -0.5482 H 0 0 0 0 0 0 -4.3386 -2.1010 -0.5791 H 0 0 0 0 0 0 0.0231 2.2683 -0.0621 H 0 0 0 0 0 0 4.2263 -0.0059 -1.1527 H 0 0 0 0 0 0 6.1530 -1.5798 -1.1314 H 0 0 0 0 0 0 3.8281 -4.3985 1.1449 H 0 0 0 0 0 0 1.8993 -2.8146 1.1291 H 0 0 0 0 0 0 3.9223 1.1579 1.5995 H 0 0 0 0 0 0 5.6212 2.9883 1.5746 H 0 0 0 0 0 0 3.6498 4.9847 -1.4531 H 0 0 0 0 0 0 1.8671 3.2435 -1.5699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC00833184 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -68.1138 > 0.000115044 > 1 $$$$ ZINC03815757 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.1125 -3.4313 1.3655 C 0 0 0 0 0 0 -2.1992 -3.1384 0.3441 C 0 0 0 0 0 0 -3.1762 -4.1156 0.0792 C 0 0 0 0 0 0 -4.1849 -3.9410 -0.7923 N 0 0 0 0 0 0 -4.2551 -2.7709 -1.4495 C 0 0 0 0 0 0 -3.3307 -1.7329 -1.2662 C 0 0 0 0 0 0 -2.2727 -1.9082 -0.3552 C 0 0 0 0 0 0 -1.3021 -0.8201 -0.1647 C 0 0 0 0 0 0 -1.4900 0.5372 0.0162 C 0 0 0 0 0 0 -0.2238 1.0826 0.1087 N 0 0 0 0 0 0 0.6810 0.1064 -0.0166 C 0 0 0 0 0 0 0.0761 -1.0655 -0.1894 N 0 0 0 0 0 0 2.1320 0.2865 0.0346 C 0 0 0 0 0 0 2.9782 -0.8403 0.1499 C 0 0 0 0 0 0 4.3766 -0.6816 0.2114 C 0 0 0 0 0 0 4.9313 0.6098 0.1532 C 0 0 0 0 0 0 4.1043 1.7428 0.0401 C 0 0 0 0 0 0 2.7052 1.5796 -0.0181 C 0 0 0 0 0 0 6.7415 0.8131 0.2226 S 0 0 1 0 0 0 7.2706 -0.4211 0.9547 O 0 0 0 0 0 0 7.0304 0.5143 -1.5838 C 0 0 0 0 0 0 -2.6759 1.3823 0.1352 C 0 0 0 0 0 0 -3.8249 0.9126 0.8104 C 0 0 0 0 0 0 -4.9691 1.7250 0.9318 C 0 0 0 0 0 0 -4.9768 3.0184 0.3803 C 0 0 0 0 0 0 -3.8390 3.4976 -0.2931 C 0 0 0 0 0 0 -2.6944 2.6851 -0.4144 C 0 0 0 0 0 0 -6.0755 3.8003 0.4963 F 0 0 0 0 0 0 -0.9754 -2.5875 2.0422 H 0 0 0 0 0 0 -1.3607 -4.3046 1.9694 H 0 0 0 0 0 0 -0.1650 -3.6278 0.8626 H 0 0 0 0 0 0 -3.1553 -5.0678 0.5889 H 0 0 0 0 0 0 -5.0754 -2.6577 -2.1428 H 0 0 0 0 0 0 -3.4354 -0.8110 -1.8191 H 0 0 0 0 0 0 -0.0234 2.0531 0.2824 H 0 0 0 0 0 0 2.5537 -1.8335 0.1961 H 0 0 0 0 0 0 5.0235 -1.5426 0.3083 H 0 0 0 0 0 0 4.5404 2.7303 0.0002 H 0 0 0 0 0 0 2.0824 2.4562 -0.1086 H 0 0 0 0 0 0 7.2997 -0.5289 -1.7475 H 0 0 0 0 0 0 6.1393 0.7394 -2.1695 H 0 0 0 0 0 0 7.8468 1.1420 -1.9389 H 0 0 0 0 0 0 -3.8388 -0.0774 1.2446 H 0 0 0 0 0 0 -5.8439 1.3589 1.4484 H 0 0 0 0 0 0 -3.8518 4.4899 -0.7190 H 0 0 0 0 0 0 -1.8380 3.0697 -0.9484 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC03815757 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 19_S_20_16_21 > -25.3328 > 7.14135e-05 > 1 $$$$ ZINC04617900 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -3.4061 -0.4224 -1.5943 C 0 0 0 0 0 0 -2.0314 -0.6858 -1.4347 C 0 0 0 0 0 0 -1.2268 0.1646 -0.6480 C 0 0 0 0 0 0 -1.8073 1.2911 -0.0380 C 0 0 0 0 0 0 -3.1804 1.5653 -0.1894 C 0 0 0 0 0 0 -3.9804 0.7034 -0.9720 C 0 0 0 0 0 0 -3.7676 2.7934 0.4845 C 0 0 0 0 0 0 -5.1000 2.7820 0.4546 F 0 0 0 0 0 0 -3.3701 2.8399 1.7559 F 0 0 0 0 0 0 -3.3305 3.8843 -0.1423 F 0 0 0 0 0 0 0.2112 -0.0811 -0.4783 C 0 0 0 0 0 0 0.8957 -1.2508 -0.2110 C 0 0 0 0 0 0 2.2341 -0.9049 -0.1729 N 0 0 0 0 0 0 2.3256 0.4109 -0.3921 C 0 0 0 0 0 0 1.1384 0.9664 -0.5715 N 0 0 0 0 0 0 3.5941 1.1997 -0.3592 C 0 0 0 0 0 0 4.8420 0.4237 -0.8192 C 0 0 0 0 0 0 6.0843 1.3350 -0.7922 C 0 0 0 0 0 0 5.0947 2.7002 1.0246 C 0 0 0 0 0 0 3.8376 1.8147 1.0288 C 0 0 0 0 0 0 0.4635 -2.6260 0.0236 C 0 0 0 0 0 0 1.3163 -3.7221 -0.1691 C 0 0 0 0 0 0 0.7613 -4.9822 0.0979 C 0 0 0 0 0 0 -0.5023 -5.1244 0.5273 N 0 0 0 0 0 0 -1.1974 -4.0167 0.6705 C 0 0 0 0 0 0 -0.7982 -2.7804 0.4532 N 0 0 0 0 0 0 -2.4771 -4.1644 1.0885 N 0 0 0 0 0 0 6.2775 1.9422 0.5487 N 0 3 0 0 0 0 -4.0169 -1.0842 -2.1917 H 0 0 0 0 0 0 -1.5894 -1.5494 -1.9086 H 0 0 0 0 0 0 -1.1899 1.9513 0.5516 H 0 0 0 0 0 0 -5.0350 0.9065 -1.0975 H 0 0 0 0 0 0 2.9740 -1.5588 0.0222 H 0 0 0 0 0 0 3.4426 2.0208 -1.0635 H 0 0 0 0 0 0 5.0033 -0.4484 -0.1839 H 0 0 0 0 0 0 4.6849 0.0431 -1.8306 H 0 0 0 0 0 0 5.9808 2.1280 -1.5359 H 0 0 0 0 0 0 6.9745 0.7661 -1.0660 H 0 0 0 0 0 0 4.9365 3.5684 0.3814 H 0 0 0 0 0 0 5.2860 3.0860 2.0275 H 0 0 0 0 0 0 2.9699 2.4126 1.3171 H 0 0 0 0 0 0 3.9206 1.0268 1.7791 H 0 0 0 0 0 0 2.3255 -3.6285 -0.5327 H 0 0 0 0 0 0 1.3385 -5.8853 -0.0341 H 0 0 0 0 0 0 -2.7173 -5.0627 1.4738 H 0 0 0 0 0 0 -2.9260 -3.3473 1.4640 H 0 0 0 0 0 0 7.0723 2.5680 0.5149 H 0 0 0 0 0 0 6.4836 1.2112 1.2160 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 28 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M CHG 1 28 1 M END > p38_clustered_3D_MM.sdf > ZINC04617900 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -141.099 > 8.98973e-05 > 1 $$$$ ZINC04617916 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -4.7262 5.1494 0.6355 C 0 0 0 0 0 0 -3.6236 4.2600 0.7370 O 0 0 0 0 0 0 -3.7398 3.0077 0.1729 C 0 0 0 0 0 0 -4.9059 2.5340 -0.4788 C 0 0 0 0 0 0 -4.9348 1.2376 -1.0280 C 0 0 0 0 0 0 -3.8048 0.4039 -0.9290 C 0 0 0 0 0 0 -2.6387 0.8563 -0.2787 C 0 0 0 0 0 0 -2.6180 2.1583 0.2622 C 0 0 0 0 0 0 -1.4574 -0.0095 -0.1633 C 0 0 0 0 0 0 -1.3417 -1.3785 -0.0458 C 0 0 0 0 0 0 0.0138 -1.6437 -0.0141 N 0 0 0 0 0 0 0.6865 -0.4906 -0.0889 C 0 0 0 0 0 0 -0.1647 0.5298 -0.1802 N 0 0 0 0 0 0 2.1431 -0.3567 -0.0745 C 0 0 0 0 0 0 2.9654 -1.4301 0.3423 C 0 0 0 0 0 0 4.3685 -1.2935 0.3475 C 0 0 0 0 0 0 4.9492 -0.0807 -0.0681 C 0 0 0 0 0 0 4.1453 0.9933 -0.4919 C 0 0 0 0 0 0 2.7434 0.8529 -0.4920 C 0 0 0 0 0 0 6.7622 0.1065 -0.0480 S 0 0 1 0 0 0 7.0840 1.1854 -1.0833 O 0 0 0 0 0 0 6.8415 0.9314 1.6099 C 0 0 0 0 0 0 -2.3142 -2.4546 0.0613 C 0 0 0 0 0 0 -3.4261 -2.3420 0.9125 C 0 0 0 0 0 0 -4.3329 -3.4122 0.9896 C 0 0 0 0 0 0 -4.1934 -4.5470 0.2788 N 0 0 0 0 0 0 -3.1254 -4.6548 -0.5338 C 0 0 0 0 0 0 -2.1594 -3.6434 -0.6723 C 0 0 0 0 0 0 -4.9715 5.3639 -0.4055 H 0 0 0 0 0 0 -5.6072 4.7518 1.1411 H 0 0 0 0 0 0 -4.4707 6.0945 1.1146 H 0 0 0 0 0 0 -5.7902 3.1465 -0.5731 H 0 0 0 0 0 0 -5.8233 0.8816 -1.5288 H 0 0 0 0 0 0 -3.8274 -0.5858 -1.3594 H 0 0 0 0 0 0 -1.7212 2.5048 0.7539 H 0 0 0 0 0 0 0.4239 -2.5593 0.0662 H 0 0 0 0 0 0 2.5269 -2.3603 0.6693 H 0 0 0 0 0 0 4.9942 -2.1131 0.6688 H 0 0 0 0 0 0 4.6044 1.9162 -0.8179 H 0 0 0 0 0 0 2.1216 1.6751 -0.8177 H 0 0 0 0 0 0 5.9727 0.6806 2.2182 H 0 0 0 0 0 0 7.7392 0.6159 2.1403 H 0 0 0 0 0 0 6.8761 2.0132 1.4831 H 0 0 0 0 0 0 -3.5758 -1.4559 1.5109 H 0 0 0 0 0 0 -5.1940 -3.3546 1.6390 H 0 0 0 0 0 0 -3.0385 -5.5748 -1.0927 H 0 0 0 0 0 0 -1.3287 -3.7760 -1.3487 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC04617916 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 20_S_21_17_22 > -37.5064 > 7.88354e-05 > 1 $$$$ ZINC03815756 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 8.3329 1.4143 0.1471 C 0 0 0 0 0 0 6.9278 1.2335 0.1264 O 0 0 0 0 0 0 6.4275 -0.0103 0.0116 C 0 0 0 0 0 0 7.1301 -1.0182 -0.0788 O 0 0 0 0 0 0 4.9352 -0.0418 0.0050 C 0 0 0 0 0 0 4.1591 1.1373 0.1108 C 0 0 0 0 0 0 2.7511 1.0726 0.1015 C 0 0 0 0 0 0 2.0908 -0.1715 -0.0129 C 0 0 0 0 0 0 2.8639 -1.3477 -0.1185 C 0 0 0 0 0 0 4.2712 -1.2836 -0.1097 C 0 0 0 0 0 0 0.6294 -0.2503 -0.0269 C 0 0 0 0 0 0 -0.0638 -1.3862 -0.0399 N 0 0 0 0 0 0 -1.4208 -1.0391 -0.0500 C 0 0 0 0 0 0 -1.5034 0.3412 -0.0318 C 0 0 0 0 0 0 -0.2001 0.7980 -0.0265 N 0 0 0 0 0 0 -2.6105 1.2905 0.0078 C 0 0 0 0 0 0 -3.6639 1.1232 0.9337 C 0 0 0 0 0 0 -4.7295 2.0432 0.9795 C 0 0 0 0 0 0 -4.7501 3.1420 0.1019 C 0 0 0 0 0 0 -3.7039 3.3196 -0.8215 C 0 0 0 0 0 0 -2.6379 2.3996 -0.8673 C 0 0 0 0 0 0 -5.7735 4.0268 0.1454 F 0 0 0 0 0 0 -2.4527 -2.0855 -0.0851 C 0 0 0 0 0 0 -2.1772 -3.3767 0.4067 C 0 0 0 0 0 0 -3.1832 -4.3534 0.3574 C 0 0 0 0 0 0 -4.4122 -4.1179 -0.1383 N 0 0 0 0 0 0 -4.6762 -2.8875 -0.6148 C 0 0 0 0 0 0 -3.7365 -1.8448 -0.6114 C 0 0 0 0 0 0 8.7856 1.0461 -0.7746 H 0 0 0 0 0 0 8.5706 2.4734 0.2445 H 0 0 0 0 0 0 8.7803 0.8852 0.9897 H 0 0 0 0 0 0 4.6349 2.1034 0.2011 H 0 0 0 0 0 0 2.1902 1.9904 0.1870 H 0 0 0 0 0 0 2.3765 -2.3086 -0.2078 H 0 0 0 0 0 0 4.8417 -2.1987 -0.1918 H 0 0 0 0 0 0 0.0735 1.7659 0.0021 H 0 0 0 0 0 0 -3.6615 0.2851 1.6168 H 0 0 0 0 0 0 -5.5338 1.9099 1.6879 H 0 0 0 0 0 0 -3.7261 4.1630 -1.4955 H 0 0 0 0 0 0 -1.8487 2.5462 -1.5907 H 0 0 0 0 0 0 -1.2046 -3.6145 0.8126 H 0 0 0 0 0 0 -2.9972 -5.3507 0.7279 H 0 0 0 0 0 0 -5.6679 -2.7291 -1.0123 H 0 0 0 0 0 0 -4.0029 -0.8790 -1.0146 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC03815756 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -25.4416 > 0.000115317 > 1 $$$$ ZINC04617911 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 2.7371 -1.1093 -0.0896 C 0 0 0 0 0 0 4.1443 -1.1802 -0.1055 C 0 0 0 0 0 0 4.9195 -0.0018 -0.0500 C 0 0 0 0 0 0 4.2657 1.2485 0.0161 C 0 0 0 0 0 0 2.8578 1.3191 0.0287 C 0 0 0 0 0 0 2.0812 0.1393 -0.0221 C 0 0 0 0 0 0 0.6186 0.1994 -0.0142 C 0 0 0 0 0 0 -0.1120 1.3160 -0.1019 N 0 0 0 0 0 0 -1.4525 0.9832 -0.0760 C 0 0 0 0 0 0 -1.5001 -0.3888 0.0516 C 0 0 0 0 0 0 -0.1820 -0.8621 0.0778 N 0 0 0 0 0 0 -2.6347 -1.3130 0.1641 C 0 0 0 0 0 0 -3.8413 -0.9119 0.7768 C 0 0 0 0 0 0 -4.9263 -1.8063 0.8739 C 0 0 0 0 0 0 -4.8090 -3.1116 0.3611 C 0 0 0 0 0 0 -3.6082 -3.5234 -0.2461 C 0 0 0 0 0 0 -2.5258 -2.6258 -0.3419 C 0 0 0 0 0 0 -5.8496 -3.9699 0.4533 F 0 0 0 0 0 0 -2.4763 2.0085 -0.2004 C 0 0 0 0 0 0 -3.5636 1.8421 -1.0743 C 0 0 0 0 0 0 -4.5222 2.8651 -1.1669 C 0 0 0 0 0 0 -4.4555 4.0020 -0.4491 N 0 0 0 0 0 0 -3.4108 4.1616 0.3850 C 0 0 0 0 0 0 -2.3974 3.2004 0.5400 C 0 0 0 0 0 0 6.4099 -0.0753 -0.0587 C 0 0 0 0 0 0 7.0166 -0.9570 -0.7756 N 0 0 0 0 0 0 8.4344 -0.8498 -0.5781 O 0 0 0 0 0 0 7.0767 0.8032 0.7604 N 0 0 0 0 0 0 2.1551 -2.0190 -0.1313 H 0 0 0 0 0 0 4.6284 -2.1450 -0.1574 H 0 0 0 0 0 0 4.8444 2.1602 0.0427 H 0 0 0 0 0 0 2.3839 2.2869 0.0780 H 0 0 0 0 0 0 0.2514 2.2483 -0.2113 H 0 0 0 0 0 0 -3.9318 0.0847 1.1807 H 0 0 0 0 0 0 -5.8474 -1.4948 1.3436 H 0 0 0 0 0 0 -3.5183 -4.5263 -0.6359 H 0 0 0 0 0 0 -1.6012 -2.9374 -0.8050 H 0 0 0 0 0 0 -3.6551 0.9530 -1.6798 H 0 0 0 0 0 0 -5.3657 2.7667 -1.8342 H 0 0 0 0 0 0 -3.3825 5.0827 0.9482 H 0 0 0 0 0 0 -1.5877 3.3727 1.2326 H 0 0 0 0 0 0 8.7603 -1.5028 -1.1810 H 0 0 0 0 0 0 6.6559 1.3462 1.4933 H 0 0 0 0 0 0 8.0794 0.6896 0.8137 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC04617911 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -72.4714 > 9.17677e-05 > 1 $$$$ ZINC04617915 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 3.1293 -1.3336 -2.2109 C 0 0 0 0 0 0 3.2570 -2.1389 -0.9288 C 0 0 0 0 0 0 4.2577 -3.1232 -0.8177 C 0 0 0 0 0 0 4.4246 -3.8886 0.2758 N 0 0 0 0 0 0 3.5830 -3.7049 1.3089 C 0 0 0 0 0 0 2.5518 -2.7522 1.2980 C 0 0 0 0 0 0 2.3846 -1.9445 0.1626 C 0 0 0 0 0 0 1.3313 -0.9426 0.1463 C 0 0 0 0 0 0 1.3390 0.4350 0.0977 C 0 0 0 0 0 0 0.0057 0.8658 0.0716 N 0 0 0 0 0 0 -0.7604 -0.2237 0.1223 C 0 0 0 0 0 0 0.0039 -1.3195 0.1743 N 0 0 0 0 0 0 -2.2234 -0.2100 0.1217 C 0 0 0 0 0 0 -2.9592 -1.3964 -0.1087 C 0 0 0 0 0 0 -4.3688 -1.3747 -0.1014 C 0 0 0 0 0 0 -5.0431 -0.1628 0.1390 C 0 0 0 0 0 0 -4.3257 1.0240 0.3757 C 0 0 0 0 0 0 -2.9170 0.9974 0.3650 C 0 0 0 0 0 0 -6.8656 -0.1267 0.1358 S 0 0 1 0 0 0 -7.2623 1.0945 0.9671 O 0 0 0 0 0 0 -7.0354 0.3728 -1.6410 C 0 0 0 0 0 0 2.4507 1.3959 0.0802 C 0 0 0 0 0 0 3.7224 1.0529 0.5897 C 0 0 0 0 0 0 4.7829 1.9805 0.5549 C 0 0 0 0 0 0 4.5784 3.2623 0.0118 C 0 0 0 0 0 0 3.3146 3.6171 -0.4944 C 0 0 0 0 0 0 2.2569 2.6864 -0.4588 C 0 0 0 0 0 0 5.5957 4.1522 -0.0232 F 0 0 0 0 0 0 2.0823 -1.1886 -2.4799 H 0 0 0 0 0 0 3.5931 -0.3547 -2.0938 H 0 0 0 0 0 0 3.6169 -1.8423 -3.0431 H 0 0 0 0 0 0 4.9457 -3.3040 -1.6306 H 0 0 0 0 0 0 3.7388 -4.3336 2.1731 H 0 0 0 0 0 0 1.9092 -2.6340 2.1578 H 0 0 0 0 0 0 -0.3275 -2.2689 0.2231 H 0 0 0 0 0 0 -2.4500 -2.3284 -0.2997 H 0 0 0 0 0 0 -4.9283 -2.2814 -0.2790 H 0 0 0 0 0 0 -4.8557 1.9462 0.5689 H 0 0 0 0 0 0 -2.3625 1.9068 0.5489 H 0 0 0 0 0 0 -6.1549 0.0896 -2.2175 H 0 0 0 0 0 0 -7.9079 -0.1084 -2.0812 H 0 0 0 0 0 0 -7.1636 1.4528 -1.7106 H 0 0 0 0 0 0 3.8880 0.0759 1.0157 H 0 0 0 0 0 0 5.7529 1.7116 0.9460 H 0 0 0 0 0 0 3.1578 4.6020 -0.9085 H 0 0 0 0 0 0 1.2863 2.9573 -0.8471 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC04617915 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 19_S_20_16_21 > -48.8415 > 0.000100074 > 1 $$$$ ZINC04617908 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.6602 1.2805 -0.3611 C 0 0 0 0 0 0 -4.0613 1.4118 -0.4272 C 0 0 0 0 0 0 -4.8948 0.2841 -0.2673 C 0 0 0 0 0 0 -4.3019 -0.9853 -0.0708 C 0 0 0 0 0 0 -2.8994 -1.1159 -0.0093 C 0 0 0 0 0 0 -2.0671 0.0175 -0.1487 C 0 0 0 0 0 0 -0.6101 -0.1067 -0.0931 C 0 0 0 0 0 0 0.0727 -1.2553 -0.1452 N 0 0 0 0 0 0 1.4251 -0.9808 -0.0811 C 0 0 0 0 0 0 1.5290 0.3894 0.0323 C 0 0 0 0 0 0 0.2328 0.9199 0.0122 N 0 0 0 0 0 0 2.6992 1.2650 0.1684 C 0 0 0 0 0 0 3.8693 0.8190 0.8197 C 0 0 0 0 0 0 4.9890 1.6667 0.9393 C 0 0 0 0 0 0 4.9433 2.9701 0.4105 C 0 0 0 0 0 0 3.7794 3.4265 -0.2353 C 0 0 0 0 0 0 2.6621 2.5756 -0.3535 C 0 0 0 0 0 0 6.0172 3.7835 0.5244 F 0 0 0 0 0 0 2.4062 -2.0510 -0.1632 C 0 0 0 0 0 0 3.5236 -1.9442 -1.0077 C 0 0 0 0 0 0 4.4389 -3.0089 -1.0599 C 0 0 0 0 0 0 4.3025 -4.1316 -0.3297 N 0 0 0 0 0 0 3.2291 -4.2341 0.4763 C 0 0 0 0 0 0 2.2545 -3.2278 0.5899 C 0 0 0 0 0 0 -6.3865 0.4445 -0.3523 C 0 0 0 0 0 0 -6.8893 1.2718 -1.1109 O 0 0 0 0 0 0 -7.0917 -0.3255 0.4915 N 0 0 0 0 0 0 -8.4885 -0.4242 0.2478 O 0 0 0 0 0 0 -2.0340 2.1536 -0.4800 H 0 0 0 0 0 0 -4.4998 2.3852 -0.6007 H 0 0 0 0 0 0 -4.9135 -1.8710 0.0183 H 0 0 0 0 0 0 -2.4692 -2.0934 0.1458 H 0 0 0 0 0 0 -0.3274 -2.1716 -0.2613 H 0 0 0 0 0 0 3.9049 -0.1760 1.2359 H 0 0 0 0 0 0 5.8820 1.3210 1.4385 H 0 0 0 0 0 0 3.7443 4.4280 -0.6375 H 0 0 0 0 0 0 1.7656 2.9218 -0.8464 H 0 0 0 0 0 0 3.6708 -1.0683 -1.6216 H 0 0 0 0 0 0 5.3042 -2.9564 -1.7041 H 0 0 0 0 0 0 3.1450 -5.1450 1.0503 H 0 0 0 0 0 0 1.4192 -3.3551 1.2615 H 0 0 0 0 0 0 -6.7352 -1.1085 1.0169 H 0 0 0 0 0 0 -8.8434 -0.7986 1.0390 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC04617908 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -22.611 > 0.000193757 > 1 $$$$ ZINC03815758 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -5.4627 4.6413 0.8163 C 0 0 0 0 0 0 -4.2684 3.8833 0.9406 O 0 0 0 0 0 0 -4.1457 2.7384 0.1846 C 0 0 0 0 0 0 -5.1179 2.2821 -0.7387 C 0 0 0 0 0 0 -4.9011 1.0983 -1.4686 C 0 0 0 0 0 0 -3.7174 0.3605 -1.2865 C 0 0 0 0 0 0 -2.7400 0.7963 -0.3679 C 0 0 0 0 0 0 -2.9663 1.9873 0.3565 C 0 0 0 0 0 0 -1.5058 0.0417 -0.1832 C 0 0 0 0 0 0 -1.2119 -1.3002 -0.0226 C 0 0 0 0 0 0 0.1810 -1.4269 0.0585 N 0 0 0 0 0 0 0.6885 -0.2006 -0.0363 C 0 0 0 0 0 0 -0.2909 0.6979 -0.1761 N 0 0 0 0 0 0 2.1178 0.1081 0.0061 C 0 0 0 0 0 0 2.5953 1.3845 -0.3759 C 0 0 0 0 0 0 3.9738 1.6751 -0.3252 C 0 0 0 0 0 0 4.8761 0.6869 0.1107 C 0 0 0 0 0 0 4.4163 -0.5847 0.4988 C 0 0 0 0 0 0 3.0381 -0.8717 0.4440 C 0 0 0 0 0 0 6.6608 1.0540 0.1700 S 0 0 1 0 0 0 7.2516 0.0863 1.1966 O 0 0 0 0 0 0 7.0498 0.3478 -1.4989 C 0 0 0 0 0 0 -2.0703 -2.4893 0.0756 C 0 0 0 0 0 0 -3.3984 -2.4097 0.5363 C 0 0 0 0 0 0 -4.1654 -3.5830 0.6060 C 0 0 0 0 0 0 -3.6935 -4.7930 0.2534 N 0 0 0 0 0 0 -2.4209 -4.8736 -0.1778 C 0 0 0 0 0 0 -1.5762 -3.7585 -0.2853 C 0 0 0 0 0 0 -5.5897 5.0210 -0.1984 H 0 0 0 0 0 0 -6.3385 4.0541 1.0957 H 0 0 0 0 0 0 -5.4150 5.5002 1.4856 H 0 0 0 0 0 0 -6.0371 2.8213 -0.9064 H 0 0 0 0 0 0 -5.6456 0.7558 -2.1725 H 0 0 0 0 0 0 -3.5644 -0.5446 -1.8582 H 0 0 0 0 0 0 -2.2345 2.3355 1.0709 H 0 0 0 0 0 0 -0.1733 1.6926 -0.2745 H 0 0 0 0 0 0 1.9138 2.1490 -0.7166 H 0 0 0 0 0 0 4.3365 2.6498 -0.6174 H 0 0 0 0 0 0 5.1195 -1.3312 0.8416 H 0 0 0 0 0 0 2.6857 -1.8484 0.7452 H 0 0 0 0 0 0 6.1699 0.3438 -2.1419 H 0 0 0 0 0 0 7.8287 0.9379 -1.9804 H 0 0 0 0 0 0 7.4074 -0.6762 -1.3927 H 0 0 0 0 0 0 -3.8279 -1.4659 0.8393 H 0 0 0 0 0 0 -5.1869 -3.5490 0.9551 H 0 0 0 0 0 0 -2.0664 -5.8573 -0.4480 H 0 0 0 0 0 0 -0.5606 -3.8737 -0.6350 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC03815758 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 20_S_21_17_22 > -29.335 > 4.84545e-05 > 1 $$$$ ZINC03815709 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -6.8242 0.8964 1.6539 C 0 0 0 0 0 0 -8.5144 -0.2183 0.2553 C 0 0 0 0 0 0 -6.3834 0.4975 -0.7578 C 0 0 0 0 0 0 -4.8759 0.3712 -0.6303 C 0 0 0 0 0 0 -4.0773 1.5103 -0.3879 C 0 0 0 0 0 0 -2.6801 1.3817 -0.2531 C 0 0 0 0 0 0 -2.0656 0.1138 -0.3561 C 0 0 0 0 0 0 -2.8687 -1.0195 -0.6086 C 0 0 0 0 0 0 -4.2638 -0.8944 -0.7490 C 0 0 0 0 0 0 -0.6176 -0.0391 -0.2148 C 0 0 0 0 0 0 -0.0162 -1.2004 0.0228 N 0 0 0 0 0 0 1.3598 -0.9412 0.0916 C 0 0 0 0 0 0 1.5447 0.4121 -0.1260 C 0 0 0 0 0 0 0.2829 0.9445 -0.3057 N 0 0 0 0 0 0 2.7178 1.2728 -0.2195 C 0 0 0 0 0 0 3.8163 0.8994 -1.0251 C 0 0 0 0 0 0 4.9473 1.7331 -1.1247 C 0 0 0 0 0 0 4.9894 2.9505 -0.4218 C 0 0 0 0 0 0 3.8998 3.3326 0.3813 C 0 0 0 0 0 0 2.7683 2.4991 0.4810 C 0 0 0 0 0 0 6.0745 3.7532 -0.5177 F 0 0 0 0 0 0 2.3071 -2.0309 0.3674 C 0 0 0 0 0 0 1.9734 -3.3630 0.0518 C 0 0 0 0 0 0 2.8992 -4.3802 0.3309 C 0 0 0 0 0 0 4.0997 -4.1461 0.8908 N 0 0 0 0 0 0 4.4203 -2.8758 1.1973 C 0 0 0 0 0 0 3.5622 -1.7906 0.9586 C 0 0 0 0 0 0 -7.0690 0.0291 0.4739 N 0 3 0 0 0 0 -7.1969 1.9085 1.4872 H 0 0 0 0 0 0 -7.3202 0.4976 2.5404 H 0 0 0 0 0 0 -5.7607 0.9622 1.8886 H 0 0 0 0 0 0 -8.6733 -0.9323 -0.5547 H 0 0 0 0 0 0 -8.9799 -0.6354 1.1501 H 0 0 0 0 0 0 -9.0403 0.7038 0.0007 H 0 0 0 0 0 0 -6.6960 -0.1028 -1.6147 H 0 0 0 0 0 0 -6.6636 1.5280 -0.9854 H 0 0 0 0 0 0 -4.5220 2.4927 -0.3052 H 0 0 0 0 0 0 -2.0853 2.2632 -0.0616 H 0 0 0 0 0 0 -2.4049 -1.9930 -0.7003 H 0 0 0 0 0 0 -4.8450 -1.7827 -0.9545 H 0 0 0 0 0 0 0.0961 1.9097 -0.5223 H 0 0 0 0 0 0 3.8010 -0.0322 -1.5738 H 0 0 0 0 0 0 5.7862 1.4430 -1.7402 H 0 0 0 0 0 0 3.9410 4.2665 0.9222 H 0 0 0 0 0 0 1.9475 2.8052 1.1130 H 0 0 0 0 0 0 1.0212 -3.6024 -0.3974 H 0 0 0 0 0 0 2.6696 -5.4096 0.0984 H 0 0 0 0 0 0 5.3889 -2.7197 1.6489 H 0 0 0 0 0 0 3.8715 -0.7926 1.2327 H 0 0 0 0 0 0 -6.6510 -0.8666 0.6901 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 28 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M CHG 1 28 1 M END > p38_clustered_3D_MM.sdf > ZINC03815709 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -1.28498 > 5.28096e-05 > 1 $$$$ ZINC03815779 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.6275 2.5008 0.0991 C 0 0 0 0 0 0 0.0059 1.1853 0.0673 N 0 0 0 0 0 0 -1.3620 0.9116 0.0650 C 0 0 0 0 0 0 -1.5105 -0.4576 0.0390 C 0 0 0 0 0 0 -0.2348 -1.0196 0.0209 N 0 0 0 0 0 0 0.6313 -0.0099 0.0214 C 0 0 0 0 0 0 2.0754 -0.2326 -0.0151 C 0 0 0 0 0 0 2.8972 0.4645 -0.9295 C 0 0 0 0 0 0 4.2880 0.2390 -0.9499 C 0 0 0 0 0 0 4.8541 -0.6917 -0.0581 C 0 0 0 0 0 0 4.0450 -1.4038 0.8478 C 0 0 0 0 0 0 2.6550 -1.1718 0.8658 C 0 0 0 0 0 0 6.6546 -0.9810 -0.0806 S 0 0 1 0 0 0 7.1676 -0.3446 -1.3737 O 0 0 0 0 0 0 7.0532 0.2126 1.2804 C 0 0 0 0 0 0 -2.7116 -1.3042 0.0242 C 0 0 0 0 0 0 -3.9357 -0.8545 0.5667 C 0 0 0 0 0 0 -5.0795 -1.6776 0.5359 C 0 0 0 0 0 0 -5.0075 -2.9608 -0.0368 C 0 0 0 0 0 0 -3.7929 -3.4215 -0.5768 C 0 0 0 0 0 0 -2.6517 -2.5953 -0.5445 C 0 0 0 0 0 0 -6.1044 -3.7507 -0.0664 F 0 0 0 0 0 0 -2.3657 1.9655 0.0622 C 0 0 0 0 0 0 -2.6383 2.7137 1.2197 C 0 0 0 0 0 0 -3.6384 3.6992 1.1686 C 0 0 0 0 0 0 -4.3606 3.9565 0.0618 N 0 0 0 0 0 0 -4.1004 3.2352 -1.0453 C 0 0 0 0 0 0 -3.1220 2.2281 -1.0915 C 0 0 0 0 0 0 0.7546 2.8684 -0.9188 H 0 0 0 0 0 0 0.0111 3.2052 0.6554 H 0 0 0 0 0 0 1.5996 2.4497 0.5892 H 0 0 0 0 0 0 2.4595 1.1645 -1.6255 H 0 0 0 0 0 0 4.9194 0.7667 -1.6512 H 0 0 0 0 0 0 4.4830 -2.1258 1.5211 H 0 0 0 0 0 0 2.0209 -1.7167 1.5508 H 0 0 0 0 0 0 7.3851 1.1595 0.8555 H 0 0 0 0 0 0 6.1850 0.4007 1.9116 H 0 0 0 0 0 0 7.8535 -0.1868 1.9022 H 0 0 0 0 0 0 -4.0019 0.1222 1.0187 H 0 0 0 0 0 0 -6.0122 -1.3278 0.9529 H 0 0 0 0 0 0 -3.7378 -4.4071 -1.0143 H 0 0 0 0 0 0 -1.7188 -2.9479 -0.9592 H 0 0 0 0 0 0 -2.0900 2.5346 2.1327 H 0 0 0 0 0 0 -3.8694 4.2912 2.0418 H 0 0 0 0 0 0 -4.6943 3.4628 -1.9182 H 0 0 0 0 0 0 -2.9493 1.6713 -2.0007 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC03815779 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 13_S_14_10_15 > -34.1576 > 8.54904e-05 > 1 $$$$ ZINC03815721 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.0405 2.3903 0.8256 C 0 0 0 0 0 0 4.1318 3.2797 0.7710 C 0 0 0 0 0 0 5.1800 3.0555 -0.1398 C 0 0 0 0 0 0 5.1360 1.9407 -0.9962 C 0 0 0 0 0 0 4.0451 1.0513 -0.9416 C 0 0 0 0 0 0 2.9894 1.2655 -0.0280 C 0 0 0 0 0 0 1.8566 0.3477 0.0207 C 0 0 0 0 0 0 1.7365 -1.0294 0.0622 C 0 0 0 0 0 0 0.3705 -1.3398 0.0454 N 0 0 0 0 0 0 -0.2906 -0.1862 0.0072 C 0 0 0 0 0 0 0.5664 0.8397 -0.0055 N 0 0 0 0 0 0 -1.7499 -0.0728 -0.0221 C 0 0 0 0 0 0 -2.5452 -1.2339 -0.1668 C 0 0 0 0 0 0 -3.9515 -1.1403 -0.2023 C 0 0 0 0 0 0 -4.5660 0.1213 -0.0930 C 0 0 0 0 0 0 -3.7888 1.2849 0.0548 C 0 0 0 0 0 0 -2.3823 1.1888 0.0880 C 0 0 0 0 0 0 -6.3503 0.2657 -0.1223 S 0 0 0 0 0 0 -6.9336 -1.0788 -0.2137 O 0 0 0 0 0 0 -6.7385 1.3361 -1.0490 O 0 0 0 0 0 0 -6.7017 0.8250 1.4425 N 0 0 0 0 0 0 2.7396 -2.1023 0.1250 C 0 0 0 0 0 0 2.4339 -3.3939 -0.3478 C 0 0 0 0 0 0 3.4129 -4.3962 -0.2717 C 0 0 0 0 0 0 4.6425 -4.1852 0.2332 N 0 0 0 0 0 0 4.9353 -2.9542 0.6912 C 0 0 0 0 0 0 4.0240 -1.8870 0.6604 C 0 0 0 0 0 0 6.2277 3.9107 -0.1916 F 0 0 0 0 0 0 2.2503 2.5731 1.5395 H 0 0 0 0 0 0 4.1721 4.1354 1.4285 H 0 0 0 0 0 0 5.9419 1.7718 -1.6951 H 0 0 0 0 0 0 4.0254 0.2005 -1.6086 H 0 0 0 0 0 0 0.3227 1.8144 -0.0672 H 0 0 0 0 0 0 -2.0751 -2.2039 -0.2531 H 0 0 0 0 0 0 -4.5580 -2.0276 -0.3153 H 0 0 0 0 0 0 -4.2844 2.2418 0.1387 H 0 0 0 0 0 0 -1.8029 2.0921 0.2026 H 0 0 0 0 0 0 -6.6118 0.0467 2.0915 H 0 0 0 0 0 0 -7.6562 1.1780 1.4418 H 0 0 0 0 0 0 1.4598 -3.6130 -0.7602 H 0 0 0 0 0 0 3.2040 -5.3943 -0.6274 H 0 0 0 0 0 0 5.9270 -2.8157 1.0960 H 0 0 0 0 0 0 4.3129 -0.9218 1.0496 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC03815721 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -46.7198 > 0.00012591 > 1 $$$$ ZINC03832090 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 7.5643 -1.2767 -0.3312 C 0 0 0 0 0 0 6.8119 -0.0603 0.1968 C 0 0 0 0 0 0 7.4574 0.8908 0.6340 O 0 0 0 0 0 0 5.3210 -0.0903 0.1546 C 0 0 0 0 0 0 4.5943 1.0044 0.6731 C 0 0 0 0 0 0 3.1860 1.0090 0.6510 C 0 0 0 0 0 0 2.4709 -0.0847 0.1115 C 0 0 0 0 0 0 3.1983 -1.1773 -0.4150 C 0 0 0 0 0 0 4.6070 -1.1823 -0.3919 C 0 0 0 0 0 0 1.0448 -0.0503 0.0799 N 0 0 0 0 0 0 0.1581 -1.0695 0.1173 C 0 0 0 0 0 0 0.4278 -2.2692 0.1677 O 0 0 0 0 0 0 -1.1677 -0.4587 0.0676 C 0 0 0 0 0 0 -0.9835 0.8754 0.0661 C 0 0 0 0 0 0 0.3564 1.1422 0.0702 N 0 0 0 0 0 0 -1.9585 1.9629 -0.1033 C 0 0 0 0 0 0 -3.0641 1.8373 -0.9616 C 0 0 0 0 0 0 -3.9499 2.9215 -1.0756 C 0 0 0 0 0 0 -3.7848 4.0783 -0.4059 N 0 0 0 0 0 0 -2.7215 4.1947 0.4117 C 0 0 0 0 0 0 -1.7775 3.1699 0.5937 C 0 0 0 0 0 0 -2.4514 -1.1917 0.1291 C 0 0 0 0 0 0 -3.4968 -0.7390 0.9661 C 0 0 0 0 0 0 -4.7225 -1.4321 1.0077 C 0 0 0 0 0 0 -4.9106 -2.5809 0.2172 C 0 0 0 0 0 0 -3.8727 -3.0385 -0.6156 C 0 0 0 0 0 0 -2.6463 -2.3467 -0.6612 C 0 0 0 0 0 0 -6.0890 -3.2446 0.2573 F 0 0 0 0 0 0 7.3500 -1.4262 -1.3889 H 0 0 0 0 0 0 8.6382 -1.1314 -0.2155 H 0 0 0 0 0 0 7.2774 -2.1703 0.2221 H 0 0 0 0 0 0 5.1194 1.8492 1.0981 H 0 0 0 0 0 0 2.6636 1.8566 1.0696 H 0 0 0 0 0 0 2.6856 -2.0249 -0.8466 H 0 0 0 0 0 0 5.1207 -2.0391 -0.8019 H 0 0 0 0 0 0 0.6944 1.8848 -0.5256 H 0 0 0 0 0 0 -3.2405 0.9326 -1.5248 H 0 0 0 0 0 0 -4.8115 2.8596 -1.7238 H 0 0 0 0 0 0 -2.6194 5.1332 0.9364 H 0 0 0 0 0 0 -0.9463 3.3099 1.2688 H 0 0 0 0 0 0 -3.3656 0.1390 1.5818 H 0 0 0 0 0 0 -5.5214 -1.0863 1.6466 H 0 0 0 0 0 0 -4.0203 -3.9229 -1.2172 H 0 0 0 0 0 0 -1.8563 -2.7115 -1.3022 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC03832090 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -0.571659 > 0.000106864 > 1 $$$$ ZINC03815747 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 2.3750 -0.3245 -2.3893 C 0 0 0 0 0 0 2.7456 1.4185 -1.9946 S 0 0 0 0 0 0 1.4921 2.1850 -2.0591 O 0 0 0 0 0 0 3.8646 1.8091 -2.8618 O 0 0 0 0 0 0 3.3289 1.4166 -0.2875 C 0 0 0 0 0 0 4.6640 1.8243 -0.0701 C 0 0 0 0 0 0 5.2061 1.8403 1.2284 C 0 0 0 0 0 0 4.4149 1.4410 2.3193 C 0 0 0 0 0 0 3.0862 1.0265 2.1088 C 0 0 0 0 0 0 2.5220 1.0068 0.8115 C 0 0 0 0 0 0 1.1373 0.5415 0.6988 C 0 0 0 0 0 0 0.6659 -0.4880 1.3971 N 0 0 0 0 0 0 -0.6902 -0.6235 1.0726 C 0 0 0 0 0 0 -0.9980 0.3431 0.1332 C 0 0 0 0 0 0 0.1641 1.0671 -0.0494 N 0 0 0 0 0 0 -2.1959 0.6664 -0.6363 C 0 0 0 0 0 0 -2.9957 -0.3598 -1.1874 C 0 0 0 0 0 0 -4.1445 -0.0479 -1.9403 C 0 0 0 0 0 0 -4.5025 1.2946 -2.1569 C 0 0 0 0 0 0 -3.7093 2.3246 -1.6205 C 0 0 0 0 0 0 -2.5610 2.0125 -0.8665 C 0 0 0 0 0 0 -5.6066 1.5944 -2.8802 F 0 0 0 0 0 0 -1.5018 -1.6665 1.7149 C 0 0 0 0 0 0 -2.8887 -1.5150 1.9030 C 0 0 0 0 0 0 -3.6070 -2.5481 2.5252 C 0 0 0 0 0 0 -3.0325 -3.6857 2.9577 N 0 0 0 0 0 0 -1.7050 -3.8286 2.7886 C 0 0 0 0 0 0 -0.9017 -2.8547 2.1759 C 0 0 0 0 0 0 1.5842 -0.7029 -1.7472 H 0 0 0 0 0 0 2.0561 -0.3744 -3.4288 H 0 0 0 0 0 0 3.2804 -0.9140 -2.2592 H 0 0 0 0 0 0 5.2774 2.1331 -0.9047 H 0 0 0 0 0 0 6.2274 2.1579 1.3856 H 0 0 0 0 0 0 4.8268 1.4487 3.3190 H 0 0 0 0 0 0 2.4905 0.7140 2.9558 H 0 0 0 0 0 0 0.2966 1.8043 -0.7404 H 0 0 0 0 0 0 -2.7337 -1.3977 -1.0380 H 0 0 0 0 0 0 -4.7538 -0.8364 -2.3567 H 0 0 0 0 0 0 -3.9858 3.3545 -1.7909 H 0 0 0 0 0 0 -1.9676 2.8196 -0.4611 H 0 0 0 0 0 0 -3.4007 -0.6195 1.5817 H 0 0 0 0 0 0 -4.6720 -2.4582 2.6806 H 0 0 0 0 0 0 -1.2705 -4.7484 3.1514 H 0 0 0 0 0 0 0.1610 -3.0139 2.0665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC03815747 > 9 > CORINA 3.44 0027 09.01.2008 > 0.98 > -59.1226 > 0.000114565 > 1 $$$$ ZINC03815727 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -4.2577 -0.8636 -0.3016 C 0 0 0 0 0 0 -2.8598 -1.0121 -0.2161 C 0 0 0 0 0 0 -2.0171 0.1210 -0.1893 C 0 0 0 0 0 0 -2.5978 1.4085 -0.2519 C 0 0 0 0 0 0 -3.9964 1.5579 -0.3371 C 0 0 0 0 0 0 -4.8328 0.4232 -0.3590 C 0 0 0 0 0 0 -6.3399 0.5852 -0.4481 C 0 0 0 0 0 0 -7.0232 -0.1644 0.5937 N 0 0 0 0 0 0 -8.3518 -0.2744 0.6754 C 0 0 0 0 0 0 -9.1233 0.2439 -0.1267 O 0 0 0 0 0 0 -0.5657 -0.0472 -0.1024 C 0 0 0 0 0 0 0.0494 -1.2203 0.0264 N 0 0 0 0 0 0 1.4248 -0.9594 0.0731 C 0 0 0 0 0 0 1.5995 0.4074 -0.0445 C 0 0 0 0 0 0 0.3307 0.9436 -0.1439 N 0 0 0 0 0 0 2.7680 1.2788 -0.1047 C 0 0 0 0 0 0 3.8460 0.9720 -0.9642 C 0 0 0 0 0 0 4.9716 1.8162 -1.0301 C 0 0 0 0 0 0 5.0285 2.9780 -0.2395 C 0 0 0 0 0 0 3.9584 3.2944 0.6170 C 0 0 0 0 0 0 2.8325 2.4502 0.6829 C 0 0 0 0 0 0 6.1095 3.7899 -0.3023 F 0 0 0 0 0 0 2.3830 -2.0626 0.2338 C 0 0 0 0 0 0 2.0443 -3.3676 -0.1754 C 0 0 0 0 0 0 2.9806 -4.3988 -0.0064 C 0 0 0 0 0 0 4.1995 -4.2038 0.5302 N 0 0 0 0 0 0 4.5234 -2.9597 0.9276 C 0 0 0 0 0 0 3.6556 -1.8635 0.8027 C 0 0 0 0 0 0 -4.8851 -1.7432 -0.3311 H 0 0 0 0 0 0 -2.4316 -2.0040 -0.1742 H 0 0 0 0 0 0 -1.9823 2.2947 -0.2339 H 0 0 0 0 0 0 -4.4244 2.5494 -0.3834 H 0 0 0 0 0 0 -6.6726 0.2407 -1.4293 H 0 0 0 0 0 0 -6.6167 1.6384 -0.3735 H 0 0 0 0 0 0 -6.4538 -0.6088 1.2966 H 0 0 0 0 0 0 -8.6523 -0.8797 1.5445 H 0 0 0 0 0 0 0.1242 1.9210 -0.2661 H 0 0 0 0 0 0 3.8166 0.0841 -1.5805 H 0 0 0 0 0 0 5.7943 1.5765 -1.6875 H 0 0 0 0 0 0 4.0085 4.1859 1.2244 H 0 0 0 0 0 0 2.0251 2.7038 1.3548 H 0 0 0 0 0 0 1.0770 -3.5741 -0.6098 H 0 0 0 0 0 0 2.7456 -5.4077 -0.3119 H 0 0 0 0 0 0 5.5052 -2.8340 1.3600 H 0 0 0 0 0 0 3.9677 -0.8883 1.1464 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC03815727 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -40.708 > 0.000107222 > 1 $$$$ ZINC03815746 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -5.9060 -1.1027 1.1968 C 0 0 0 0 0 0 -5.5933 -0.3691 -0.4394 S 0 0 0 0 0 0 -6.7837 0.4119 -0.8029 O 0 0 0 0 0 0 -5.1142 -1.4442 -1.3183 O 0 0 0 0 0 0 -4.2413 0.7676 -0.1572 C 0 0 0 0 0 0 -4.5088 2.1252 0.1038 C 0 0 0 0 0 0 -3.4401 3.0079 0.3559 C 0 0 0 0 0 0 -2.1141 2.5273 0.3565 C 0 0 0 0 0 0 -1.8465 1.1600 0.1100 C 0 0 0 0 0 0 -2.9214 0.2810 -0.1468 C 0 0 0 0 0 0 -0.4781 0.6496 0.1111 C 0 0 0 0 0 0 -0.1639 -0.6375 0.2196 N 0 0 0 0 0 0 1.2340 -0.7211 0.1767 C 0 0 0 0 0 0 1.7296 0.5620 0.0304 C 0 0 0 0 0 0 0.6268 1.3934 0.0015 N 0 0 0 0 0 0 3.0694 1.1204 -0.1139 C 0 0 0 0 0 0 3.9837 0.5580 -1.0320 C 0 0 0 0 0 0 5.2754 1.1002 -1.1792 C 0 0 0 0 0 0 5.6643 2.2129 -0.4119 C 0 0 0 0 0 0 4.7599 2.7826 0.5025 C 0 0 0 0 0 0 3.4678 2.2406 0.6497 C 0 0 0 0 0 0 6.9051 2.7348 -0.5525 F 0 0 0 0 0 0 1.9014 -2.0256 0.2923 C 0 0 0 0 0 0 1.2306 -3.2062 -0.0835 C 0 0 0 0 0 0 1.8949 -4.4358 0.0412 C 0 0 0 0 0 0 3.1533 -4.5469 0.5058 N 0 0 0 0 0 0 3.7944 -3.4215 0.8706 C 0 0 0 0 0 0 3.2150 -2.1458 0.7849 C 0 0 0 0 0 0 -6.1785 -0.3132 1.8931 H 0 0 0 0 0 0 -6.7248 -1.8122 1.0981 H 0 0 0 0 0 0 -5.0073 -1.6169 1.5308 H 0 0 0 0 0 0 -5.5300 2.4805 0.0994 H 0 0 0 0 0 0 -3.6394 4.0525 0.5497 H 0 0 0 0 0 0 -1.3090 3.2178 0.5600 H 0 0 0 0 0 0 -2.7420 -0.7671 -0.3436 H 0 0 0 0 0 0 0.6586 2.3905 -0.1339 H 0 0 0 0 0 0 3.6998 -0.2959 -1.6314 H 0 0 0 0 0 0 5.9717 0.6656 -1.8812 H 0 0 0 0 0 0 5.0648 3.6349 1.0914 H 0 0 0 0 0 0 2.7912 2.6851 1.3651 H 0 0 0 0 0 0 0.2189 -3.1689 -0.4608 H 0 0 0 0 0 0 1.4033 -5.3553 -0.2406 H 0 0 0 0 0 0 4.8006 -3.5417 1.2443 H 0 0 0 0 0 0 3.7758 -1.2780 1.0994 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC03815746 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -57.0895 > 6.94678e-05 > 1 $$$$ ZINC03815710 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -6.7330 -0.8677 -1.6533 C 0 0 0 0 0 0 -6.8027 -0.4849 0.1230 S 0 0 0 0 0 0 -8.0633 0.2081 0.4105 O 0 0 0 0 0 0 -6.3769 -1.6581 0.8956 O 0 0 0 0 0 0 -5.5813 0.7126 0.3186 N 0 0 0 0 0 0 -4.2394 0.6221 0.2501 C 0 0 0 0 0 0 -3.5697 -0.5985 0.0089 C 0 0 0 0 0 0 -2.1631 -0.6432 -0.0516 C 0 0 0 0 0 0 -1.4005 0.5328 0.1233 C 0 0 0 0 0 0 -2.0711 1.7516 0.3620 C 0 0 0 0 0 0 -3.4772 1.7955 0.4270 C 0 0 0 0 0 0 0.0613 0.4977 0.0698 C 0 0 0 0 0 0 0.8371 1.5781 0.0381 N 0 0 0 0 0 0 2.1631 1.1285 -0.0081 C 0 0 0 0 0 0 2.1412 -0.2542 0.0109 C 0 0 0 0 0 0 0.8076 -0.6111 0.0520 N 0 0 0 0 0 0 3.1741 -1.2843 0.0243 C 0 0 0 0 0 0 4.2631 -1.1941 0.9193 C 0 0 0 0 0 0 5.2574 -2.1916 0.9397 C 0 0 0 0 0 0 5.1703 -3.2914 0.0675 C 0 0 0 0 0 0 4.0877 -3.3926 -0.8249 C 0 0 0 0 0 0 3.0930 -2.3950 -0.8453 C 0 0 0 0 0 0 6.1253 -4.2504 0.0863 F 0 0 0 0 0 0 3.2705 2.0932 -0.0733 C 0 0 0 0 0 0 3.1085 3.4007 0.4261 C 0 0 0 0 0 0 4.1843 4.2979 0.3468 C 0 0 0 0 0 0 5.3764 3.9705 -0.1854 N 0 0 0 0 0 0 5.5321 2.7243 -0.6686 C 0 0 0 0 0 0 4.5160 1.7564 -0.6372 C 0 0 0 0 0 0 -6.9297 0.0397 -2.2195 H 0 0 0 0 0 0 -5.7543 -1.2684 -1.9023 H 0 0 0 0 0 0 -7.5007 -1.6083 -1.8690 H 0 0 0 0 0 0 -5.9496 1.5823 0.6707 H 0 0 0 0 0 0 -4.1180 -1.5197 -0.1185 H 0 0 0 0 0 0 -1.6831 -1.5921 -0.2345 H 0 0 0 0 0 0 -1.5035 2.6612 0.4998 H 0 0 0 0 0 0 -3.9604 2.7439 0.6126 H 0 0 0 0 0 0 0.4636 -1.5555 0.1067 H 0 0 0 0 0 0 4.3434 -0.3565 1.5983 H 0 0 0 0 0 0 6.0892 -2.1174 1.6246 H 0 0 0 0 0 0 4.0272 -4.2376 -1.4946 H 0 0 0 0 0 0 2.2748 -2.4846 -1.5453 H 0 0 0 0 0 0 2.1697 3.7113 0.8608 H 0 0 0 0 0 0 4.0861 5.3057 0.7225 H 0 0 0 0 0 0 6.4967 2.4916 -1.0950 H 0 0 0 0 0 0 4.6964 0.7736 -1.0473 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC03815710 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -81.6979 > 4.37708e-05 > 1 $$$$ ZINC04617917 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.6305 1.3199 0.8831 C 0 0 0 0 0 0 -2.2381 1.2234 0.6934 C 0 0 0 0 0 0 -1.6002 -0.0359 0.6841 C 0 0 0 0 0 0 -2.3786 -1.2010 0.8693 C 0 0 0 0 0 0 -3.7707 -1.1060 1.0628 C 0 0 0 0 0 0 -4.4042 0.1547 1.0673 C 0 0 0 0 0 0 -5.9087 0.2592 1.2880 C 0 0 0 0 0 0 -6.7608 0.0672 0.0313 C 0 0 0 0 0 0 -6.2171 -0.2063 -1.1086 N 0 0 0 0 0 0 -7.0615 -0.3501 -2.1198 C 0 0 0 0 0 0 -7.7922 -0.4793 -3.0092 N 0 0 0 0 0 0 -8.1102 0.2161 0.2955 N 0 0 0 0 0 0 -0.1553 -0.1242 0.4724 C 0 0 0 0 0 0 0.5186 -1.2475 0.2051 N 0 0 0 0 0 0 1.8584 -0.9469 0.0537 C 0 0 0 0 0 0 1.9675 0.4118 0.2611 C 0 0 0 0 0 0 0.6832 0.9115 0.5128 N 0 0 0 0 0 0 3.1346 1.3010 0.2633 C 0 0 0 0 0 0 4.4038 0.8337 0.6670 C 0 0 0 0 0 0 5.5191 1.6955 0.6595 C 0 0 0 0 0 0 5.3701 3.0340 0.2511 C 0 0 0 0 0 0 4.1078 3.5114 -0.1475 C 0 0 0 0 0 0 2.9951 2.6463 -0.1392 C 0 0 0 0 0 0 6.4396 3.8612 0.2431 F 0 0 0 0 0 0 2.8199 -1.9834 -0.2874 C 0 0 0 0 0 0 3.7757 -1.7794 -1.2966 C 0 0 0 0 0 0 4.6775 -2.8142 -1.5960 C 0 0 0 0 0 0 4.6784 -3.9976 -0.9540 N 0 0 0 0 0 0 3.7588 -4.1930 0.0097 C 0 0 0 0 0 0 2.8097 -3.2230 0.3746 C 0 0 0 0 0 0 -4.1003 2.2924 0.8794 H 0 0 0 0 0 0 -1.6528 2.1200 0.5484 H 0 0 0 0 0 0 -1.9170 -2.1759 0.8683 H 0 0 0 0 0 0 -4.3549 -2.0046 1.1974 H 0 0 0 0 0 0 -6.1973 -0.4848 2.0315 H 0 0 0 0 0 0 -6.1293 1.2339 1.7249 H 0 0 0 0 0 0 -8.4842 0.4327 1.2065 H 0 0 0 0 0 0 -8.8220 0.1276 -0.4140 H 0 0 0 0 0 0 0.1090 -2.1594 0.0862 H 0 0 0 0 0 0 4.5197 -0.1891 0.9908 H 0 0 0 0 0 0 6.4881 1.3334 0.9693 H 0 0 0 0 0 0 3.9939 4.5394 -0.4573 H 0 0 0 0 0 0 2.0234 3.0075 -0.4420 H 0 0 0 0 0 0 3.8074 -0.8518 -1.8480 H 0 0 0 0 0 0 5.4193 -2.6871 -2.3706 H 0 0 0 0 0 0 3.7815 -5.1511 0.5076 H 0 0 0 0 0 0 2.1017 -3.4262 1.1636 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 3 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC04617917 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -46.5985 > 5.64996e-05 > 1 $$$$ ZINC03815615 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -3.7604 -1.3277 -0.5786 C 0 0 0 0 0 0 -2.3672 -1.3760 -0.3783 C 0 0 0 0 0 0 -1.5656 -0.2434 -0.6410 C 0 0 0 0 0 0 -2.1798 0.9391 -1.1126 C 0 0 0 0 0 0 -3.5723 0.9862 -1.3176 C 0 0 0 0 0 0 -4.3682 -0.1462 -1.0491 C 0 0 0 0 0 0 -5.8765 -0.0999 -1.2471 C 0 0 0 0 0 0 -6.6493 0.1190 -0.0208 N 0 0 0 0 0 0 -6.3999 0.9937 0.9799 C 0 0 0 0 0 0 -5.6187 1.9295 0.9221 O 0 0 0 0 0 0 -7.1346 0.8004 2.0681 N 0 0 0 0 0 0 -7.2733 -1.0884 0.4018 O 0 0 0 0 0 0 -0.1228 -0.2972 -0.4091 C 0 0 0 0 0 0 0.5633 -1.4144 -0.1796 N 0 0 0 0 0 0 1.9027 -1.0428 -0.0064 C 0 0 0 0 0 0 1.9832 0.3304 -0.1513 C 0 0 0 0 0 0 0.6935 0.7608 -0.3932 N 0 0 0 0 0 0 3.0817 1.2904 -0.1219 C 0 0 0 0 0 0 4.2669 1.0448 -0.8499 C 0 0 0 0 0 0 5.3252 1.9741 -0.8296 C 0 0 0 0 0 0 5.2068 3.1607 -0.0838 C 0 0 0 0 0 0 4.0290 3.4167 0.6413 C 0 0 0 0 0 0 2.9705 2.4872 0.6210 C 0 0 0 0 0 0 6.2233 4.0543 -0.0638 F 0 0 0 0 0 0 2.9211 -2.0616 0.2859 C 0 0 0 0 0 0 2.7300 -3.3980 -0.1171 C 0 0 0 0 0 0 3.7201 -4.3469 0.1790 C 0 0 0 0 0 0 4.8566 -4.0434 0.8333 N 0 0 0 0 0 0 5.0389 -2.7689 1.2251 C 0 0 0 0 0 0 4.1069 -1.7489 0.9780 C 0 0 0 0 0 0 -4.3621 -2.2002 -0.3678 H 0 0 0 0 0 0 -1.9113 -2.2862 -0.0149 H 0 0 0 0 0 0 -1.5959 1.8222 -1.3208 H 0 0 0 0 0 0 -4.0323 1.9023 -1.6605 H 0 0 0 0 0 0 -6.1974 -1.0156 -1.7461 H 0 0 0 0 0 0 -6.1168 0.7105 -1.9362 H 0 0 0 0 0 0 -7.9304 0.1872 2.0043 H 0 0 0 0 0 0 -7.0139 1.4628 2.8160 H 0 0 0 0 0 0 -6.9347 -1.1730 1.2843 H 0 0 0 0 0 0 0.4189 1.7165 -0.5497 H 0 0 0 0 0 0 4.3723 0.1388 -1.4305 H 0 0 0 0 0 0 6.2302 1.7810 -1.3863 H 0 0 0 0 0 0 3.9438 4.3279 1.2146 H 0 0 0 0 0 0 2.0775 2.6962 1.1925 H 0 0 0 0 0 0 1.8328 -3.6903 -0.6432 H 0 0 0 0 0 0 3.5977 -5.3777 -0.1191 H 0 0 0 0 0 0 5.9564 -2.5556 1.7534 H 0 0 0 0 0 0 4.3035 -0.7445 1.3231 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC03815615 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -65.59 > 5.44877e-05 > 1 $$$$ ZINC03815772 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -8.3870 -1.1798 0.2250 C 0 0 0 0 0 0 -7.5850 0.4478 0.2807 S 0 0 0 0 0 0 -7.7987 1.0149 1.6161 O 0 0 0 0 0 0 -7.9476 1.1885 -0.9332 O 0 0 0 0 0 0 -5.9319 0.0488 0.1730 N 0 0 1 0 0 0 -5.2472 -0.0226 -1.1106 C 0 0 0 0 0 0 -3.7452 -0.0824 -0.9245 C 0 0 0 0 0 0 -2.9826 1.1028 -0.9271 C 0 0 0 0 0 0 -1.5875 1.0482 -0.7368 C 0 0 0 0 0 0 -0.9400 -0.1928 -0.5364 C 0 0 0 0 0 0 -1.7130 -1.3753 -0.5266 C 0 0 0 0 0 0 -3.1076 -1.3214 -0.7166 C 0 0 0 0 0 0 0.5080 -0.2624 -0.3346 C 0 0 0 0 0 0 1.1965 -1.3942 -0.2077 N 0 0 0 0 0 0 2.5401 -1.0395 -0.0320 C 0 0 0 0 0 0 2.6211 0.3405 -0.0709 C 0 0 0 0 0 0 1.3280 0.7901 -0.2531 N 0 0 0 0 0 0 3.7221 1.2943 0.0097 C 0 0 0 0 0 0 4.8874 1.1093 -0.7666 C 0 0 0 0 0 0 5.9483 2.0332 -0.6967 C 0 0 0 0 0 0 5.8525 3.1537 0.1479 C 0 0 0 0 0 0 4.6946 3.3490 0.9223 C 0 0 0 0 0 0 3.6333 2.4250 0.8524 C 0 0 0 0 0 0 6.8713 4.0422 0.2156 F 0 0 0 0 0 0 3.5617 -2.0792 0.1587 C 0 0 0 0 0 0 3.3565 -3.3813 -0.3388 C 0 0 0 0 0 0 4.3503 -4.3512 -0.1385 C 0 0 0 0 0 0 5.5030 -4.0993 0.5091 N 0 0 0 0 0 0 5.6990 -2.8582 0.9910 C 0 0 0 0 0 0 4.7647 -1.8210 0.8435 C 0 0 0 0 0 0 -8.0312 -1.7817 1.0580 H 0 0 0 0 0 0 -9.4612 -1.0289 0.3145 H 0 0 0 0 0 0 -8.1618 -1.6604 -0.7236 H 0 0 0 0 0 0 -5.3748 0.2872 0.9921 H 0 0 0 0 0 0 -5.6018 -0.8927 -1.6643 H 0 0 0 0 0 0 -5.5038 0.8545 -1.7074 H 0 0 0 0 0 0 -3.4670 2.0580 -1.0744 H 0 0 0 0 0 0 -1.0267 1.9702 -0.7480 H 0 0 0 0 0 0 -1.2339 -2.3317 -0.3696 H 0 0 0 0 0 0 -3.6851 -2.2347 -0.6995 H 0 0 0 0 0 0 1.0585 1.7559 -0.3395 H 0 0 0 0 0 0 4.9757 0.2545 -1.4228 H 0 0 0 0 0 0 6.8382 1.8866 -1.2907 H 0 0 0 0 0 0 4.6272 4.2093 1.5717 H 0 0 0 0 0 0 2.7564 2.5860 1.4629 H 0 0 0 0 0 0 2.4464 -3.6322 -0.8638 H 0 0 0 0 0 0 4.2175 -5.3565 -0.5101 H 0 0 0 0 0 0 6.6296 -2.6866 1.5115 H 0 0 0 0 0 0 4.9734 -0.8459 1.2582 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC03815772 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -90.6932 > 8.10764e-05 > 1 $$$$ ZINC04617913 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 6.2336 0.6307 2.2032 C 0 0 0 0 0 0 5.6712 -0.2917 1.1039 C 0 0 1 0 0 0 4.1598 -0.1662 0.9155 C 0 0 0 0 0 0 3.3541 -1.3240 0.8833 C 0 0 0 0 0 0 1.9619 -1.2181 0.6982 C 0 0 0 0 0 0 1.3519 0.0450 0.5398 C 0 0 0 0 0 0 2.1608 1.2034 0.5645 C 0 0 0 0 0 0 3.5537 1.0977 0.7468 C 0 0 0 0 0 0 -0.0968 0.1425 0.3555 C 0 0 0 0 0 0 -0.8015 1.2790 0.3475 N 0 0 0 0 0 0 -2.1347 0.9843 0.1369 C 0 0 0 0 0 0 -2.2081 -0.3889 0.0387 C 0 0 0 0 0 0 -0.9096 -0.8974 0.1705 N 0 0 0 0 0 0 -3.3523 -1.2881 -0.1508 C 0 0 0 0 0 0 -4.6303 -0.9536 0.3462 C 0 0 0 0 0 0 -5.7232 -1.8224 0.1529 C 0 0 0 0 0 0 -5.5428 -3.0359 -0.5368 C 0 0 0 0 0 0 -4.2714 -3.3818 -1.0306 C 0 0 0 0 0 0 -3.1812 -2.5099 -0.8359 C 0 0 0 0 0 0 -6.5910 -3.8693 -0.7234 F 0 0 0 0 0 0 -3.1247 2.0451 0.0397 C 0 0 0 0 0 0 -4.0832 2.0476 -0.9874 C 0 0 0 0 0 0 -5.0126 3.0995 -1.0453 C 0 0 0 0 0 0 -5.0366 4.1093 -0.1552 N 0 0 0 0 0 0 -4.1151 4.1073 0.8263 C 0 0 0 0 0 0 -3.1395 3.1050 0.9624 C 0 0 0 0 0 0 6.4189 -0.1726 -0.1543 N 0 0 0 0 0 0 6.3854 -1.0710 -1.1646 C 0 0 0 0 0 0 5.9684 -2.2145 -1.0709 O 0 0 0 0 0 0 6.8968 -0.6295 -2.3069 N 0 0 0 0 0 0 6.4823 1.1807 -0.5977 O 0 0 0 0 0 0 5.7375 0.4431 3.1556 H 0 0 0 0 0 0 7.3001 0.4571 2.3467 H 0 0 0 0 0 0 6.1040 1.6861 1.9659 H 0 0 0 0 0 0 5.8547 -1.3085 1.4579 H 0 0 0 0 0 0 3.8014 -2.3027 0.9872 H 0 0 0 0 0 0 1.3561 -2.1128 0.6741 H 0 0 0 0 0 0 1.7239 2.1815 0.4372 H 0 0 0 0 0 0 4.1579 1.9931 0.7538 H 0 0 0 0 0 0 -0.4215 2.2046 0.4558 H 0 0 0 0 0 0 -4.7705 -0.0292 0.8850 H 0 0 0 0 0 0 -6.6990 -1.5621 0.5351 H 0 0 0 0 0 0 -4.1333 -4.3149 -1.5561 H 0 0 0 0 0 0 -2.2026 -2.7716 -1.2107 H 0 0 0 0 0 0 -4.0972 1.2659 -1.7319 H 0 0 0 0 0 0 -5.7574 3.1299 -1.8268 H 0 0 0 0 0 0 -4.1576 4.9286 1.5263 H 0 0 0 0 0 0 -2.4311 3.1444 1.7760 H 0 0 0 0 0 0 7.4181 0.2318 -2.2934 H 0 0 0 0 0 0 6.9326 -1.2825 -3.0717 H 0 0 0 0 0 0 6.0138 1.1252 -1.4208 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 35 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 31 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC04617913 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_27_3_1_35 > -79.5478 > 8.16619e-05 > 1 $$$$ ZINC03815761 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -10.1553 0.0176 -1.0826 C 0 0 0 0 0 0 -10.5694 -1.5018 0.8002 C 0 0 0 0 0 0 -8.2461 -0.9898 0.1520 C 0 0 0 0 0 0 -7.2186 0.1437 -0.0195 C 0 0 0 0 0 0 -5.7668 -0.3508 0.0218 C 0 0 0 0 0 0 -4.9409 0.7894 -0.1370 O 0 0 0 0 0 0 -3.5734 0.6232 -0.1125 C 0 0 0 0 0 0 -2.7912 1.7875 -0.2350 C 0 0 0 0 0 0 -1.3854 1.7173 -0.2176 C 0 0 0 0 0 0 -0.7308 0.4750 -0.0780 C 0 0 0 0 0 0 -1.5109 -0.6969 0.0418 C 0 0 0 0 0 0 -2.9190 -0.6262 0.0257 C 0 0 0 0 0 0 0.7320 0.4168 -0.0636 C 0 0 0 0 0 0 1.5223 1.4858 -0.0212 N 0 0 0 0 0 0 2.8440 1.0202 -0.0190 C 0 0 0 0 0 0 2.8030 -0.3617 -0.0519 C 0 0 0 0 0 0 1.4648 -0.7009 -0.0883 N 0 0 0 0 0 0 3.8185 -1.4080 -0.0272 C 0 0 0 0 0 0 4.8546 -1.3766 0.9323 C 0 0 0 0 0 0 5.8311 -2.3913 0.9646 C 0 0 0 0 0 0 5.7789 -3.4492 0.0394 C 0 0 0 0 0 0 4.7501 -3.4906 -0.9188 C 0 0 0 0 0 0 3.7731 -2.4760 -0.9513 C 0 0 0 0 0 0 6.7151 -4.4259 0.0708 F 0 0 0 0 0 0 3.9652 1.9707 0.0053 C 0 0 0 0 0 0 3.7916 3.2653 0.5335 C 0 0 0 0 0 0 4.8814 4.1493 0.5404 C 0 0 0 0 0 0 6.0964 3.8203 0.0649 N 0 0 0 0 0 0 6.2643 2.5867 -0.4454 C 0 0 0 0 0 0 5.2359 1.6325 -0.4985 C 0 0 0 0 0 0 -9.6491 -0.4951 0.2162 N 0 3 0 0 0 0 -11.1817 0.3761 -0.9864 H 0 0 0 0 0 0 -9.5622 0.8573 -1.4459 H 0 0 0 0 0 0 -10.1444 -0.7601 -1.8484 H 0 0 0 0 0 0 -10.2432 -1.8030 1.7972 H 0 0 0 0 0 0 -11.5790 -1.0993 0.8997 H 0 0 0 0 0 0 -10.6242 -2.3972 0.1781 H 0 0 0 0 0 0 -8.1429 -1.7228 -0.6508 H 0 0 0 0 0 0 -8.0118 -1.5175 1.0789 H 0 0 0 0 0 0 -7.3507 0.8904 0.7651 H 0 0 0 0 0 0 -7.3674 0.6614 -0.9675 H 0 0 0 0 0 0 -5.5864 -1.0661 -0.7826 H 0 0 0 0 0 0 -5.5590 -0.8403 0.9750 H 0 0 0 0 0 0 -3.2719 2.7490 -0.3423 H 0 0 0 0 0 0 -0.8061 2.6253 -0.3125 H 0 0 0 0 0 0 -1.0388 -1.6610 0.1535 H 0 0 0 0 0 0 -3.4713 -1.5477 0.1223 H 0 0 0 0 0 0 1.1127 -1.6432 -0.1046 H 0 0 0 0 0 0 4.9088 -0.5712 1.6517 H 0 0 0 0 0 0 6.6230 -2.3624 1.6986 H 0 0 0 0 0 0 4.7186 -4.3027 -1.6300 H 0 0 0 0 0 0 2.9980 -2.5186 -1.7027 H 0 0 0 0 0 0 2.8348 3.5772 0.9255 H 0 0 0 0 0 0 4.7754 5.1472 0.9397 H 0 0 0 0 0 0 7.2483 2.3532 -0.8245 H 0 0 0 0 0 0 5.4281 0.6599 -0.9269 H 0 0 0 0 0 0 -9.6520 0.2874 0.8587 H 0 0 0 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 31 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 48 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 M CHG 1 31 1 M END > p38_clustered_3D_MM.sdf > ZINC03815761 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 5.27833 > 7.38923e-05 > 1 $$$$ ZINC03815617 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 6.2162 1.0783 1.8256 C 0 0 0 0 0 0 5.7118 0.6137 0.4454 C 0 0 2 0 0 0 4.1862 0.5382 0.3860 C 0 0 0 0 0 0 3.4947 -0.6886 0.5045 C 0 0 0 0 0 0 2.0875 -0.7235 0.4530 C 0 0 0 0 0 0 1.3469 0.4687 0.2916 C 0 0 0 0 0 0 2.0380 1.6944 0.1837 C 0 0 0 0 0 0 3.4450 1.7287 0.2313 C 0 0 0 0 0 0 -0.1138 0.4426 0.2262 C 0 0 0 0 0 0 -0.8916 1.5190 0.3119 N 0 0 0 0 0 0 -2.2161 1.0761 0.2038 C 0 0 0 0 0 0 -2.1906 -0.2969 0.0388 C 0 0 0 0 0 0 -0.8575 -0.6562 0.0658 N 0 0 0 0 0 0 -3.2177 -1.3125 -0.1668 C 0 0 0 0 0 0 -4.2314 -1.1203 -1.1314 C 0 0 0 0 0 0 -5.2193 -2.1031 -1.3372 C 0 0 0 0 0 0 -5.2007 -3.2898 -0.5826 C 0 0 0 0 0 0 -4.1931 -3.4926 0.3777 C 0 0 0 0 0 0 -3.2049 -2.5097 0.5835 C 0 0 0 0 0 0 -6.1496 -4.2348 -0.7796 F 0 0 0 0 0 0 -3.3266 2.0360 0.2833 C 0 0 0 0 0 0 -3.1272 3.3882 -0.0584 C 0 0 0 0 0 0 -4.2072 4.2795 0.0301 C 0 0 0 0 0 0 -5.4379 3.9056 0.4268 N 0 0 0 0 0 0 -5.6297 2.6160 0.7597 C 0 0 0 0 0 0 -4.6130 1.6497 0.7062 C 0 0 0 0 0 0 6.4192 -0.5814 -0.0393 N 0 0 0 0 0 0 6.4398 -1.0474 -1.3091 C 0 0 0 0 0 0 6.1276 -0.3948 -2.2935 O 0 0 0 0 0 0 6.8478 -2.3005 -1.4171 N 0 0 0 0 0 0 6.6280 -1.5525 0.9924 O 0 0 0 0 0 0 5.8277 2.0699 2.0603 H 0 0 0 0 0 0 5.8898 0.4127 2.6250 H 0 0 0 0 0 0 7.3046 1.1438 1.8507 H 0 0 0 0 0 0 5.9926 1.3989 -0.2608 H 0 0 0 0 0 0 4.0357 -1.6146 0.6329 H 0 0 0 0 0 0 1.5883 -1.6757 0.5455 H 0 0 0 0 0 0 1.4860 2.6154 0.0591 H 0 0 0 0 0 0 3.9536 2.6780 0.1430 H 0 0 0 0 0 0 -0.5054 -1.5900 -0.0648 H 0 0 0 0 0 0 -4.2578 -0.2148 -1.7216 H 0 0 0 0 0 0 -5.9934 -1.9508 -2.0747 H 0 0 0 0 0 0 -4.1850 -4.4042 0.9565 H 0 0 0 0 0 0 -2.4449 -2.6783 1.3328 H 0 0 0 0 0 0 -2.1566 3.7364 -0.3805 H 0 0 0 0 0 0 -4.0804 5.3210 -0.2263 H 0 0 0 0 0 0 -6.6251 2.3457 1.0800 H 0 0 0 0 0 0 -4.8239 0.6300 0.9928 H 0 0 0 0 0 0 6.8974 -2.7345 -2.3206 H 0 0 0 0 0 0 7.0583 -2.7575 -0.5428 H 0 0 0 0 0 0 6.6538 -1.0217 1.7744 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 35 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 31 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > p38_clustered_3D_MM.sdf > ZINC03815617 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_27_3_1_35 > -68.052 > 0.000102761 > 1 $$$$ fmcs-1.0/sample_files/pdgfrb_clustered_3D_MM_4.sdf000755 000770 000024 00000227412 11754344114 022361 0ustar00dalkestaff000000 000000 ZINC03832246 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 -1.8009 1.6612 0.3956 C 0 0 0 0 0 0 -3.1881 1.4312 0.3324 C 0 0 0 0 0 0 -3.6727 0.1544 -0.0039 C 0 0 0 0 0 0 -2.7730 -0.8912 -0.2763 C 0 0 0 0 0 0 -1.3829 -0.6858 -0.2194 C 0 0 0 0 0 0 -0.9047 0.6070 0.1202 C 0 0 0 0 0 0 0.4865 0.8218 0.1798 C 0 0 0 0 0 0 1.3703 -0.2415 -0.0963 C 0 0 0 0 0 0 0.7869 -1.4847 -0.4231 C 0 0 0 0 0 0 -0.5426 -1.7054 -0.4837 N 0 0 0 0 0 0 2.8345 -0.0558 -0.0441 C 0 0 0 0 0 0 3.4392 1.1286 -0.5124 C 0 0 0 0 0 0 4.8370 1.2661 -0.4408 C 0 0 0 0 0 0 5.6445 0.3169 0.0648 N 0 0 0 0 0 0 5.0756 -0.8147 0.5172 C 0 0 0 0 0 0 3.6886 -1.0452 0.4829 C 0 0 0 0 0 0 -5.3717 -0.1280 -0.0816 Cl 0 0 0 0 0 0 -1.4340 2.6436 0.6549 H 0 0 0 0 0 0 -3.8864 2.2304 0.5411 H 0 0 0 0 0 0 -3.1490 -1.8686 -0.5333 H 0 0 0 0 0 0 0.8781 1.7924 0.4441 H 0 0 0 0 0 0 1.4110 -2.3364 -0.6518 H 0 0 0 0 0 0 2.8526 1.9270 -0.9411 H 0 0 0 0 0 0 5.3180 2.1636 -0.8008 H 0 0 0 0 0 0 5.7447 -1.5599 0.9216 H 0 0 0 0 0 0 3.2998 -1.9736 0.8742 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 M END > pdgfrb_clustered_3D_MM.sdf > ZINC03832246 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -41.8799 > 0.000132175 > 1 $$$$ ZINC03832253 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -5.8436 1.0535 0.2737 C 0 0 0 0 0 0 -4.4871 1.4675 0.3496 O 0 0 0 0 0 0 -3.5068 0.5264 0.1350 C 0 0 0 0 0 0 -3.7559 -0.8359 -0.1601 C 0 0 0 0 0 0 -2.6825 -1.7248 -0.3639 C 0 0 0 0 0 0 -1.3485 -1.2889 -0.2812 C 0 0 0 0 0 0 -1.1042 0.0752 0.0134 C 0 0 0 0 0 0 -2.1739 0.9702 0.2194 C 0 0 0 0 0 0 0.2283 0.5235 0.0990 C 0 0 0 0 0 0 1.2853 -0.3865 -0.1089 C 0 0 0 0 0 0 0.9264 -1.7213 -0.3961 C 0 0 0 0 0 0 -0.3453 -2.1640 -0.4804 N 0 0 0 0 0 0 2.6959 0.0436 -0.0286 C 0 0 0 0 0 0 3.1089 1.2959 -0.5276 C 0 0 0 0 0 0 4.4614 1.6680 -0.4281 C 0 0 0 0 0 0 5.4006 0.8850 0.1320 N 0 0 0 0 0 0 5.0145 -0.3097 0.6141 C 0 0 0 0 0 0 3.6869 -0.7703 0.5559 C 0 0 0 0 0 0 -6.0708 0.2926 1.0215 H 0 0 0 0 0 0 -6.4916 1.9084 0.4670 H 0 0 0 0 0 0 -6.0893 0.6719 -0.7182 H 0 0 0 0 0 0 -4.7600 -1.2238 -0.2354 H 0 0 0 0 0 0 -2.8741 -2.7623 -0.5882 H 0 0 0 0 0 0 -1.9833 2.0087 0.4448 H 0 0 0 0 0 0 0.4421 1.5559 0.3310 H 0 0 0 0 0 0 1.6902 -2.4648 -0.5724 H 0 0 0 0 0 0 2.4102 1.9699 -0.9998 H 0 0 0 0 0 0 4.7966 2.6208 -0.8107 H 0 0 0 0 0 0 5.7859 -0.9182 1.0627 H 0 0 0 0 0 0 3.4464 -1.7366 0.9736 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > pdgfrb_clustered_3D_MM.sdf > ZINC03832253 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -41.6351 > 0.000131819 > 1 $$$$ ZINC03832261 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -6.0634 -0.5953 -0.0812 C 0 0 0 0 0 0 -5.0778 0.3961 0.1677 O 0 0 0 0 0 0 -3.7521 0.0357 0.0713 C 0 0 0 0 0 0 -3.3006 -1.2641 -0.2608 C 0 0 0 0 0 0 -1.9219 -1.5378 -0.3353 C 0 0 0 0 0 0 -0.9867 -0.5151 -0.0782 C 0 0 0 0 0 0 0.3956 -0.7776 -0.1503 C 0 0 0 0 0 0 1.3177 0.2572 0.1082 C 0 0 0 0 0 0 0.7791 1.5215 0.4307 C 0 0 0 0 0 0 -0.5412 1.7873 0.5031 N 0 0 0 0 0 0 -1.4181 0.7937 0.2553 C 0 0 0 0 0 0 -2.8010 1.0418 0.3234 C 0 0 0 0 0 0 2.7742 0.0220 0.0425 C 0 0 0 0 0 0 3.3437 -1.1788 0.5133 C 0 0 0 0 0 0 4.7353 -1.3636 0.4286 C 0 0 0 0 0 0 5.5692 -0.4458 -0.0920 N 0 0 0 0 0 0 5.0337 0.7012 -0.5467 C 0 0 0 0 0 0 3.6557 0.9784 -0.5001 C 0 0 0 0 0 0 -7.0535 -0.1546 0.0343 H 0 0 0 0 0 0 -5.9855 -1.4211 0.6271 H 0 0 0 0 0 0 -5.9913 -0.9819 -1.0987 H 0 0 0 0 0 0 -3.9931 -2.0680 -0.4630 H 0 0 0 0 0 0 -1.5897 -2.5332 -0.5902 H 0 0 0 0 0 0 0.7507 -1.7630 -0.4108 H 0 0 0 0 0 0 1.4334 2.3537 0.6462 H 0 0 0 0 0 0 -3.1365 2.0347 0.5767 H 0 0 0 0 0 0 2.7348 -1.9537 0.9537 H 0 0 0 0 0 0 5.1895 -2.2743 0.7903 H 0 0 0 0 0 0 5.7231 1.4207 -0.9633 H 0 0 0 0 0 0 3.2939 1.9165 -0.8941 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > pdgfrb_clustered_3D_MM.sdf > ZINC03832261 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -37.144 > 0.000103869 > 1 $$$$ ZINC03832245 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.6073 3.1983 0.3854 C 0 0 0 0 0 0 -3.9362 1.8269 0.2262 O 0 0 0 0 0 0 -2.9144 0.9086 0.1140 C 0 0 0 0 0 0 -1.5425 1.2572 0.1424 C 0 0 0 0 0 0 -0.5539 0.2615 0.0213 C 0 0 0 0 0 0 0.8122 0.6055 0.0493 C 0 0 0 0 0 0 1.7892 -0.4037 -0.0713 C 0 0 0 0 0 0 1.3203 -1.7270 -0.2159 C 0 0 0 0 0 0 0.0157 -2.0691 -0.2441 N 0 0 0 0 0 0 -0.9130 -1.0996 -0.1287 C 0 0 0 0 0 0 -2.2770 -1.4350 -0.1559 C 0 0 0 0 0 0 -3.2842 -0.4474 -0.0367 C 0 0 0 0 0 0 -4.6345 -0.7298 -0.0581 O 0 0 0 0 0 0 -5.0433 -2.0805 -0.2086 C 0 0 0 0 0 0 3.2308 -0.0838 -0.0466 C 0 0 0 0 0 0 3.7355 1.0693 -0.6817 C 0 0 0 0 0 0 5.1149 1.3385 -0.6309 C 0 0 0 0 0 0 5.9958 0.5473 0.0068 N 0 0 0 0 0 0 5.5222 -0.5530 0.6185 C 0 0 0 0 0 0 4.1613 -0.9076 0.6181 C 0 0 0 0 0 0 -3.0345 3.3679 1.2981 H 0 0 0 0 0 0 -3.0478 3.5764 -0.4712 H 0 0 0 0 0 0 -4.5257 3.7804 0.4609 H 0 0 0 0 0 0 -1.2314 2.2828 0.2562 H 0 0 0 0 0 0 1.1146 1.6346 0.1715 H 0 0 0 0 0 0 2.0188 -2.5447 -0.3200 H 0 0 0 0 0 0 -2.5183 -2.4775 -0.2715 H 0 0 0 0 0 0 -4.6972 -2.4983 -1.1548 H 0 0 0 0 0 0 -4.6842 -2.6993 0.6148 H 0 0 0 0 0 0 -6.1321 -2.1283 -0.2060 H 0 0 0 0 0 0 3.0869 1.7424 -1.2216 H 0 0 0 0 0 0 5.5203 2.2135 -1.1173 H 0 0 0 0 0 0 6.2487 -1.1699 1.1266 H 0 0 0 0 0 0 3.8500 -1.8003 1.1398 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > pdgfrb_clustered_3D_MM.sdf > ZINC03832245 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -37.5165 > 0.000105479 > 1 $$$$ ZINC03832247 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.5836 -3.2107 -0.3276 C 0 0 0 0 0 0 3.9180 -1.8365 -0.2094 O 0 0 0 0 0 0 2.8997 -0.9134 -0.1041 C 0 0 0 0 0 0 1.5267 -1.2588 -0.1109 C 0 0 0 0 0 0 0.5417 -0.2583 0.0012 C 0 0 0 0 0 0 -0.8243 -0.5987 -0.0063 C 0 0 0 0 0 0 -1.7936 0.4200 0.1049 C 0 0 0 0 0 0 -1.3214 1.7437 0.2222 C 0 0 0 0 0 0 -0.0186 2.0789 0.2283 N 0 0 0 0 0 0 0.9052 1.1041 0.1212 C 0 0 0 0 0 0 2.2705 1.4365 0.1269 C 0 0 0 0 0 0 3.2741 0.4444 0.0159 C 0 0 0 0 0 0 4.6253 0.7239 0.0169 O 0 0 0 0 0 0 5.0383 2.0760 0.1407 C 0 0 0 0 0 0 -3.2363 0.1178 0.1034 C 0 0 0 0 0 0 -4.1588 0.9324 -0.5866 C 0 0 0 0 0 0 -5.5246 0.6084 -0.5575 C 0 0 0 0 0 0 -5.9292 -0.5258 0.1632 C 0 0 0 0 0 0 -5.0671 -1.3150 0.8283 N 0 0 0 0 0 0 -3.7606 -0.9942 0.7975 C 0 0 0 0 0 0 4.4996 -3.7973 -0.3981 H 0 0 0 0 0 0 3.0333 -3.5639 0.5453 H 0 0 0 0 0 0 2.9997 -3.4031 -1.2286 H 0 0 0 0 0 0 1.2114 -2.2854 -0.2014 H 0 0 0 0 0 0 -1.1232 -1.6316 -0.1059 H 0 0 0 0 0 0 -2.0120 2.5688 0.3213 H 0 0 0 0 0 0 2.5150 2.4804 0.2197 H 0 0 0 0 0 0 6.1272 2.1212 0.1265 H 0 0 0 0 0 0 4.6724 2.6817 -0.6893 H 0 0 0 0 0 0 4.7025 2.5104 1.0832 H 0 0 0 0 0 0 -3.8266 1.7969 -1.1427 H 0 0 0 0 0 0 -6.2504 1.2140 -1.0793 H 0 0 0 0 0 0 -6.9712 -0.8067 0.2062 H 0 0 0 0 0 0 -3.1078 -1.6521 1.3525 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 M END > pdgfrb_clustered_3D_MM.sdf > ZINC03832247 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -47.7248 > 5.55749e-05 > 1 $$$$ ZINC03832232 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.3703 -1.9836 -0.1709 C 0 0 0 0 0 0 -4.9159 -0.6448 -0.0358 O 0 0 0 0 0 0 -3.5572 -0.4165 -0.0234 C 0 0 0 0 0 0 -2.5794 -1.4303 -0.1366 C 0 0 0 0 0 0 -1.2068 -1.1257 -0.1165 C 0 0 0 0 0 0 -0.8100 0.2291 0.0203 C 0 0 0 0 0 0 0.5703 0.5222 0.0403 C 0 0 0 0 0 0 1.5162 -0.5178 -0.0760 C 0 0 0 0 0 0 1.0053 -1.8259 -0.2078 C 0 0 0 0 0 0 -0.3092 -2.1271 -0.2273 N 0 0 0 0 0 0 2.9674 -0.2419 -0.0608 C 0 0 0 0 0 0 3.5015 0.9034 -0.6860 C 0 0 0 0 0 0 4.8886 1.1306 -0.6455 C 0 0 0 0 0 0 5.7520 0.3038 -0.0289 N 0 0 0 0 0 0 5.2506 -0.7891 0.5736 C 0 0 0 0 0 0 3.8796 -1.1024 0.5830 C 0 0 0 0 0 0 -1.7673 1.2637 0.1356 C 0 0 0 0 0 0 -3.1405 0.9201 0.1115 C 0 0 0 0 0 0 -1.3079 2.5604 0.2649 O 0 0 0 0 0 0 -2.2601 3.6072 0.3912 C 0 0 0 0 0 0 -5.0417 -2.4223 -1.1141 H 0 0 0 0 0 0 -5.0271 -2.6059 0.6566 H 0 0 0 0 0 0 -6.4601 -1.9967 -0.1633 H 0 0 0 0 0 0 -2.8466 -2.4685 -0.2419 H 0 0 0 0 0 0 0.9054 1.5423 0.1530 H 0 0 0 0 0 0 1.6768 -2.6661 -0.3088 H 0 0 0 0 0 0 2.8676 1.6045 -1.2078 H 0 0 0 0 0 0 5.3151 2.0000 -1.1238 H 0 0 0 0 0 0 5.9629 -1.4347 1.0659 H 0 0 0 0 0 0 3.5470 -1.9916 1.0972 H 0 0 0 0 0 0 -3.9128 1.6698 0.1953 H 0 0 0 0 0 0 -2.8782 3.4791 1.2809 H 0 0 0 0 0 0 -1.7376 4.5588 0.4882 H 0 0 0 0 0 0 -2.9007 3.6720 -0.4894 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 18 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 17 2 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > pdgfrb_clustered_3D_MM.sdf > ZINC03832232 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -31.5015 > 0.000168331 > 1 $$$$ ZINC03834036 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.5979 3.1891 0.4349 C 0 0 0 0 0 0 3.9236 1.8197 0.2534 O 0 0 0 0 0 0 2.8992 0.9062 0.1267 C 0 0 0 0 0 0 1.5283 1.2582 0.1608 C 0 0 0 0 0 0 0.5367 0.2675 0.0240 C 0 0 0 0 0 0 -0.8278 0.6145 0.0578 C 0 0 0 0 0 0 -1.8049 -0.3921 -0.0791 C 0 0 0 0 0 0 -1.3416 -1.7142 -0.2455 C 0 0 0 0 0 0 -0.0389 -2.0581 -0.2787 N 0 0 0 0 0 0 0.8911 -1.0921 -0.1478 C 0 0 0 0 0 0 2.2545 -1.4308 -0.1806 C 0 0 0 0 0 0 3.2647 -0.4483 -0.0457 C 0 0 0 0 0 0 4.6142 -0.7346 -0.0720 O 0 0 0 0 0 0 5.0182 -2.0841 -0.2442 C 0 0 0 0 0 0 -3.2442 -0.0747 -0.0492 C 0 0 0 0 0 0 -3.7503 1.0514 -0.7376 C 0 0 0 0 0 0 -5.1246 1.3582 -0.7109 C 0 0 0 0 0 0 -6.0149 0.5405 0.0087 C 0 0 0 0 0 0 -5.5261 -0.5832 0.6995 C 0 0 0 0 0 0 -4.1512 -0.8869 0.6691 C 0 0 0 0 0 0 3.0256 3.3451 1.3502 H 0 0 0 0 0 0 4.5177 3.7677 0.5197 H 0 0 0 0 0 0 3.0393 3.5823 -0.4154 H 0 0 0 0 0 0 1.2191 2.2824 0.2912 H 0 0 0 0 0 0 -1.1273 1.6424 0.1968 H 0 0 0 0 0 0 -2.0420 -2.5285 -0.3631 H 0 0 0 0 0 0 2.4920 -2.4720 -0.3129 H 0 0 0 0 0 0 4.6704 -2.4855 -1.1969 H 0 0 0 0 0 0 6.1068 -2.1358 -0.2427 H 0 0 0 0 0 0 4.6571 -2.7148 0.5692 H 0 0 0 0 0 0 -3.0848 1.6856 -1.3048 H 0 0 0 0 0 0 -5.4958 2.2203 -1.2458 H 0 0 0 0 0 0 -7.0697 0.7743 0.0304 H 0 0 0 0 0 0 -6.2055 -1.2129 1.2556 H 0 0 0 0 0 0 -3.7959 -1.7492 1.2146 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > pdgfrb_clustered_3D_MM.sdf > ZINC03834036 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -9.98227 > 8.60175e-05 > 1 $$$$ ZINC03834024 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.6691 -3.3367 -0.4268 C 0 0 0 0 0 0 -4.1107 -1.9987 -0.2561 O 0 0 0 0 0 0 -3.1683 -1.0006 -0.1307 C 0 0 0 0 0 0 -1.7723 -1.2340 -0.1642 C 0 0 0 0 0 0 -0.8693 -0.1617 -0.0290 C 0 0 0 0 0 0 0.5200 -0.3907 -0.0626 C 0 0 0 0 0 0 1.4084 0.6959 0.0729 C 0 0 0 0 0 0 0.8322 1.9735 0.2381 C 0 0 0 0 0 0 -0.4948 2.2044 0.2704 N 0 0 0 0 0 0 -1.3392 1.1626 0.1409 C 0 0 0 0 0 0 -2.7265 1.3835 0.1729 C 0 0 0 0 0 0 -3.6487 0.3179 0.0393 C 0 0 0 0 0 0 -5.0178 0.4874 0.0647 O 0 0 0 0 0 0 -5.5363 1.7971 0.2375 C 0 0 0 0 0 0 2.8709 0.5025 0.0432 C 0 0 0 0 0 0 3.7082 1.4046 -0.6532 C 0 0 0 0 0 0 5.1044 1.2195 -0.6841 C 0 0 0 0 0 0 5.6848 0.1252 -0.0162 C 0 0 0 0 0 0 4.8663 -0.7808 0.6806 C 0 0 0 0 0 0 3.4713 -0.5918 0.7084 C 0 0 0 0 0 0 5.4192 -1.8347 1.3252 F 0 0 0 0 0 0 -3.0843 -3.4503 -1.3405 H 0 0 0 0 0 0 -3.0801 -3.6744 0.4269 H 0 0 0 0 0 0 -4.5360 -3.9923 -0.5079 H 0 0 0 0 0 0 -1.3770 -2.2283 -0.2928 H 0 0 0 0 0 0 0.9036 -1.3905 -0.2002 H 0 0 0 0 0 0 1.4588 2.8459 0.3555 H 0 0 0 0 0 0 -3.0527 2.4007 0.3035 H 0 0 0 0 0 0 -5.2239 2.2267 1.1902 H 0 0 0 0 0 0 -5.2312 2.4567 -0.5759 H 0 0 0 0 0 0 -6.6253 1.7549 0.2364 H 0 0 0 0 0 0 3.2829 2.2459 -1.1820 H 0 0 0 0 0 0 5.7304 1.9159 -1.2228 H 0 0 0 0 0 0 6.7544 -0.0233 -0.0357 H 0 0 0 0 0 0 2.8669 -1.2964 1.2597 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 M END > pdgfrb_clustered_3D_MM.sdf > ZINC03834024 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -8.54799 > 9.78072e-05 > 1 $$$$ ZINC03834025 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.9554 3.2408 -0.4174 C 0 0 0 0 0 0 -4.3074 1.8766 -0.2461 O 0 0 0 0 0 0 -3.3008 0.9427 -0.1248 C 0 0 0 0 0 0 -1.9234 1.2680 -0.1597 C 0 0 0 0 0 0 -0.9512 0.2575 -0.0287 C 0 0 0 0 0 0 0.4199 0.5780 -0.0637 C 0 0 0 0 0 0 1.3777 -0.4480 0.0673 C 0 0 0 0 0 0 0.8884 -1.7613 0.2299 C 0 0 0 0 0 0 -0.4205 -2.0799 0.2633 N 0 0 0 0 0 0 -1.3319 -1.0955 0.1381 C 0 0 0 0 0 0 -2.7015 -1.4078 0.1716 C 0 0 0 0 0 0 -3.6925 -0.4052 0.0425 C 0 0 0 0 0 0 -5.0474 -0.6651 0.0695 O 0 0 0 0 0 0 -5.4776 -2.0067 0.2397 C 0 0 0 0 0 0 2.8226 -0.1582 0.0356 C 0 0 0 0 0 0 3.3507 0.9582 0.7229 C 0 0 0 0 0 0 4.7299 1.2392 0.6929 C 0 0 0 0 0 0 5.6032 0.4063 -0.0278 C 0 0 0 0 0 0 5.0938 -0.7094 -0.7181 C 0 0 0 0 0 0 3.7135 -0.9868 -0.6841 C 0 0 0 0 0 0 6.9364 0.6880 -0.0512 O 0 0 0 0 0 0 -4.8638 3.8378 -0.4966 H 0 0 0 0 0 0 -3.3883 3.6165 0.4353 H 0 0 0 0 0 0 -3.3811 3.3928 -1.3322 H 0 0 0 0 0 0 -1.5946 2.2865 -0.2863 H 0 0 0 0 0 0 0.7383 1.6007 -0.1989 H 0 0 0 0 0 0 1.5725 -2.5899 0.3435 H 0 0 0 0 0 0 -2.9594 -2.4447 0.2999 H 0 0 0 0 0 0 -5.1356 -2.4170 1.1907 H 0 0 0 0 0 0 -6.5670 -2.0368 0.2406 H 0 0 0 0 0 0 -5.1309 -2.6426 -0.5759 H 0 0 0 0 0 0 2.7003 1.6060 1.2918 H 0 0 0 0 0 0 5.1190 2.0942 1.2263 H 0 0 0 0 0 0 5.7495 -1.3586 -1.2789 H 0 0 0 0 0 0 3.3410 -1.8421 -1.2288 H 0 0 0 0 0 0 7.4472 0.0743 -0.5554 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > pdgfrb_clustered_3D_MM.sdf > ZINC03834025 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -17.347 > 6.41162e-05 > 1 $$$$ ZINC03834028 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.9678 3.2512 0.4263 C 0 0 0 0 0 0 4.3313 1.8910 0.2475 O 0 0 0 0 0 0 3.3328 0.9489 0.1234 C 0 0 0 0 0 0 1.9526 1.2624 0.1576 C 0 0 0 0 0 0 0.9892 0.2439 0.0234 C 0 0 0 0 0 0 -0.3846 0.5526 0.0574 C 0 0 0 0 0 0 -1.3338 -0.4812 -0.0769 C 0 0 0 0 0 0 -0.8328 -1.7902 -0.2407 C 0 0 0 0 0 0 0.4787 -2.0971 -0.2738 N 0 0 0 0 0 0 1.3818 -1.1055 -0.1457 C 0 0 0 0 0 0 2.7540 -1.4060 -0.1785 C 0 0 0 0 0 0 3.7362 -0.3952 -0.0464 C 0 0 0 0 0 0 5.0933 -0.6434 -0.0728 O 0 0 0 0 0 0 5.5353 -1.9813 -0.2423 C 0 0 0 0 0 0 -2.7813 -0.2043 -0.0468 C 0 0 0 0 0 0 -3.3183 0.9081 -0.7346 C 0 0 0 0 0 0 -4.7010 1.1759 -0.7069 C 0 0 0 0 0 0 -5.5669 0.3336 0.0120 C 0 0 0 0 0 0 -5.0481 -0.7761 0.7017 C 0 0 0 0 0 0 -3.6651 -1.0423 0.6713 C 0 0 0 0 0 0 -6.8952 0.5903 0.0402 F 0 0 0 0 0 0 3.3980 3.6270 -0.4245 H 0 0 0 0 0 0 3.3920 3.3933 1.3417 H 0 0 0 0 0 0 4.8713 3.8553 0.5093 H 0 0 0 0 0 0 1.6155 2.2779 0.2860 H 0 0 0 0 0 0 -0.7110 1.5725 0.1944 H 0 0 0 0 0 0 -1.5093 -2.6247 -0.3562 H 0 0 0 0 0 0 3.0210 -2.4404 -0.3087 H 0 0 0 0 0 0 5.1926 -2.6202 0.5726 H 0 0 0 0 0 0 5.1985 -2.3944 -1.1940 H 0 0 0 0 0 0 6.6249 -2.0020 -0.2413 H 0 0 0 0 0 0 -2.6719 1.5617 -1.3019 H 0 0 0 0 0 0 -5.1022 2.0258 -1.2386 H 0 0 0 0 0 0 -5.7147 -1.4204 1.2554 H 0 0 0 0 0 0 -3.2872 -1.8950 1.2166 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > pdgfrb_clustered_3D_MM.sdf > ZINC03834028 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -13.4413 > 6.2471e-05 > 1 $$$$ ZINC03815788 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.8707 3.2802 0.3284 C 0 0 0 0 0 0 -4.2539 1.9194 0.2035 O 0 0 0 0 0 0 -3.2693 0.9604 0.0990 C 0 0 0 0 0 0 -1.8848 1.2563 0.1070 C 0 0 0 0 0 0 -0.9362 0.2212 -0.0046 C 0 0 0 0 0 0 0.4412 0.5123 0.0037 C 0 0 0 0 0 0 1.3733 -0.5405 -0.1070 C 0 0 0 0 0 0 0.8541 -1.8467 -0.2236 C 0 0 0 0 0 0 -0.4600 -2.1345 -0.2312 N 0 0 0 0 0 0 -1.3484 -1.1274 -0.1248 C 0 0 0 0 0 0 -2.7246 -1.4105 -0.1318 C 0 0 0 0 0 0 -3.6921 -0.3830 -0.0216 C 0 0 0 0 0 0 -5.0524 -0.6138 -0.0240 O 0 0 0 0 0 0 -5.5136 -1.9505 -0.1452 C 0 0 0 0 0 0 2.8258 -0.2909 -0.1050 C 0 0 0 0 0 0 3.7183 -1.1357 0.5886 C 0 0 0 0 0 0 5.0945 -0.8600 0.5575 C 0 0 0 0 0 0 5.5387 0.2536 -0.1667 C 0 0 0 0 0 0 6.8616 0.5395 -0.2091 O 0 0 0 0 0 0 4.7119 1.0702 -0.8339 N 0 0 0 0 0 0 3.3921 0.7979 -0.8024 C 0 0 0 0 0 0 -4.7651 3.8989 0.4002 H 0 0 0 0 0 0 -3.2816 3.4476 1.2310 H 0 0 0 0 0 0 -3.3067 3.6173 -0.5423 H 0 0 0 0 0 0 -1.5331 2.2710 0.1979 H 0 0 0 0 0 0 0.7766 1.5338 0.1038 H 0 0 0 0 0 0 1.5147 -2.6961 -0.3216 H 0 0 0 0 0 0 -3.0064 -2.4450 -0.2249 H 0 0 0 0 0 0 -5.1935 -2.3984 -1.0868 H 0 0 0 0 0 0 -5.1696 -2.5674 0.6860 H 0 0 0 0 0 0 -6.6034 -1.9567 -0.1311 H 0 0 0 0 0 0 3.3565 -1.9857 1.1481 H 0 0 0 0 0 0 5.7982 -1.4894 1.0818 H 0 0 0 0 0 0 6.9873 1.3102 -0.7395 H 0 0 0 0 0 0 2.7646 1.4774 -1.3604 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 21 35 1 0 0 0 M END > pdgfrb_clustered_3D_MM.sdf > ZINC03815788 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -69.6615 > 0.00012611 > 1 $$$$ ZINC03815789 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.4230 2.2698 -1.6253 C 0 0 0 0 0 0 3.4207 1.5148 -0.9618 O 0 0 0 0 0 0 3.7935 0.3532 -0.3174 C 0 0 0 0 0 0 5.1223 -0.1224 -0.2720 C 0 0 0 0 0 0 5.3899 -1.3247 0.4000 C 0 0 0 0 0 0 4.4410 -2.0540 1.0090 N 0 0 0 0 0 0 3.1776 -1.5966 0.9692 C 0 0 0 0 0 0 2.7864 -0.4055 0.3229 C 0 0 0 0 0 0 1.3748 0.0196 0.3342 C 0 0 0 0 0 0 0.3359 -0.8702 -0.0059 C 0 0 0 0 0 0 -0.9975 -0.4202 0.0266 C 0 0 0 0 0 0 -2.0523 -1.2898 -0.3121 C 0 0 0 0 0 0 -3.3924 -0.8344 -0.2782 C 0 0 0 0 0 0 -3.6631 0.5009 0.0985 C 0 0 0 0 0 0 -2.5903 1.3607 0.4353 C 0 0 0 0 0 0 -1.2566 0.9190 0.4044 C 0 0 0 0 0 0 -0.2657 1.7700 0.7331 N 0 0 0 0 0 0 1.0069 1.3323 0.6939 C 0 0 0 0 0 0 -4.9864 0.8913 0.1146 O 0 0 0 0 0 0 -5.2954 2.2250 0.4888 C 0 0 0 0 0 0 -4.4746 -1.6269 -0.5960 O 0 0 0 0 0 0 -4.2444 -2.9738 -0.9796 C 0 0 0 0 0 0 5.1838 2.6217 -0.9275 H 0 0 0 0 0 0 4.8981 1.6910 -2.4185 H 0 0 0 0 0 0 3.9667 3.1464 -2.0851 H 0 0 0 0 0 0 5.9432 0.3997 -0.7366 H 0 0 0 0 0 0 6.3969 -1.7124 0.4480 H 0 0 0 0 0 0 2.4458 -2.2078 1.4772 H 0 0 0 0 0 0 0.5598 -1.8858 -0.2964 H 0 0 0 0 0 0 -1.8150 -2.3021 -0.5956 H 0 0 0 0 0 0 -2.7546 2.3835 0.7269 H 0 0 0 0 0 0 1.7575 2.0575 0.9739 H 0 0 0 0 0 0 -4.9712 2.4379 1.5082 H 0 0 0 0 0 0 -4.8430 2.9451 -0.1941 H 0 0 0 0 0 0 -6.3752 2.3676 0.4499 H 0 0 0 0 0 0 -5.1994 -3.4530 -1.1947 H 0 0 0 0 0 0 -3.6360 -3.0328 -1.8829 H 0 0 0 0 0 0 -3.7650 -3.5399 -0.1800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > pdgfrb_clustered_3D_MM.sdf > ZINC03815789 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -54.2045 > 0.000132497 > 1 $$$$ ZINC03832254 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -4.7532 -2.4627 -0.0098 C 0 0 0 0 0 0 -4.3760 -1.0972 -0.0999 O 0 0 0 0 0 0 -3.0322 -0.7821 -0.0870 C 0 0 0 0 0 0 -2.0061 -1.7421 0.0630 C 0 0 0 0 0 0 -0.6524 -1.3678 0.0818 C 0 0 0 0 0 0 -0.3186 0.0011 -0.0662 C 0 0 0 0 0 0 1.0451 0.3635 -0.0465 C 0 0 0 0 0 0 2.0370 -0.6256 0.1196 C 0 0 0 0 0 0 1.5875 -1.9553 0.2579 C 0 0 0 0 0 0 0.2891 -2.3205 0.2394 N 0 0 0 0 0 0 3.4724 -0.2773 0.1471 C 0 0 0 0 0 0 3.9273 0.9041 0.7677 C 0 0 0 0 0 0 5.3019 1.2003 0.7686 C 0 0 0 0 0 0 6.2255 0.4076 0.1962 N 0 0 0 0 0 0 5.8000 -0.7195 -0.4017 C 0 0 0 0 0 0 4.4474 -1.1016 -0.4502 C 0 0 0 0 0 0 -1.3220 0.9815 -0.2379 C 0 0 0 0 0 0 -2.6841 0.5814 -0.2231 C 0 0 0 0 0 0 -3.6857 1.5097 -0.3324 O 0 0 0 0 0 0 -4.2242 1.9006 0.9201 C 0 0 0 0 0 0 -0.9216 2.2961 -0.3718 O 0 0 0 0 0 0 -1.5905 3.0825 -1.3496 C 0 0 0 0 0 0 -4.4343 -2.9022 0.9362 H 0 0 0 0 0 0 -5.8393 -2.5393 -0.0588 H 0 0 0 0 0 0 -4.3441 -3.0449 -0.8366 H 0 0 0 0 0 0 -2.2224 -2.7910 0.1751 H 0 0 0 0 0 0 1.3333 1.3971 -0.1667 H 0 0 0 0 0 0 2.2958 -2.7594 0.3958 H 0 0 0 0 0 0 3.2422 1.5815 1.2553 H 0 0 0 0 0 0 5.6682 2.0982 1.2440 H 0 0 0 0 0 0 6.5598 -1.3366 -0.8581 H 0 0 0 0 0 0 4.1773 -2.0153 -0.9582 H 0 0 0 0 0 0 -4.9853 2.6655 0.7667 H 0 0 0 0 0 0 -4.6926 1.0619 1.4367 H 0 0 0 0 0 0 -3.4517 2.3210 1.5657 H 0 0 0 0 0 0 -0.9077 3.8443 -1.7250 H 0 0 0 0 0 0 -1.9243 2.4901 -2.2032 H 0 0 0 0 0 0 -2.4471 3.5996 -0.9172 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 18 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 17 2 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > pdgfrb_clustered_3D_MM.sdf > ZINC03832254 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -23.4633 > 8.98774e-05 > 1 $$$$ ZINC03815557 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.3222 -2.7440 -2.0063 C 0 0 0 0 0 0 -2.0731 -1.2492 -2.2732 C 0 0 0 0 0 0 -1.4255 -0.5810 -1.1247 N 0 0 0 0 0 0 -2.2686 0.0343 -0.1350 C 0 0 0 0 0 0 -1.6566 0.6837 0.9500 C 0 0 0 0 0 0 -0.2055 0.7017 1.0291 C 0 0 0 0 0 0 0.5570 0.1072 0.0913 C 0 0 0 0 0 0 -0.0583 -0.5811 -1.0532 C 0 0 0 0 0 0 0.6348 -1.1362 -1.9111 O 0 0 0 0 0 0 2.0228 0.1482 0.2159 C 0 0 0 0 0 0 2.7556 1.1956 -0.3904 C 0 0 0 0 0 0 4.1617 1.2058 -0.3077 C 0 0 0 0 0 0 4.8407 0.1732 0.3670 C 0 0 0 0 0 0 4.1121 -0.8757 0.9602 C 0 0 0 0 0 0 2.7058 -0.8956 0.8834 C 0 0 0 0 0 0 1.8459 -2.2005 1.6243 Cl 0 0 0 0 0 0 1.9574 2.4811 -1.2279 Cl 0 0 0 0 0 0 -2.4945 1.2766 1.9073 C 0 0 0 0 0 0 -3.8309 1.2308 1.7989 N 0 0 0 0 0 0 -4.3000 0.5910 0.7509 C 0 0 0 0 0 0 -3.6190 0.0051 -0.2114 N 0 0 0 0 0 0 -5.6490 0.5357 0.6448 N 0 0 0 0 0 0 -1.3880 -3.2762 -1.8224 H 0 0 0 0 0 0 -2.9699 -2.8884 -1.1408 H 0 0 0 0 0 0 -2.8057 -3.2144 -2.8627 H 0 0 0 0 0 0 -3.0162 -0.7612 -2.5195 H 0 0 0 0 0 0 -1.4744 -1.1355 -3.1786 H 0 0 0 0 0 0 0.2499 1.2072 1.8691 H 0 0 0 0 0 0 4.7191 2.0082 -0.7690 H 0 0 0 0 0 0 5.9196 0.1826 0.4249 H 0 0 0 0 0 0 4.6314 -1.6725 1.4729 H 0 0 0 0 0 0 -2.0905 1.7922 2.7662 H 0 0 0 0 0 0 -6.0286 0.2594 -0.2449 H 0 0 0 0 0 0 -6.1791 1.1569 1.2323 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 21 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 18 2 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > pdgfrb_clustered_3D_MM.sdf > ZINC03815557 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -98.5103 > 5.05491e-05 > 1 $$$$ ZINC00008074 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -7.2366 1.3314 -0.3076 C 0 0 0 0 0 0 -6.6152 0.2266 0.3321 O 0 0 0 0 0 0 -5.2498 0.0904 0.2120 C 0 0 0 0 0 0 -4.6596 -1.0172 0.8488 C 0 0 0 0 0 0 -3.2708 -1.2357 0.7779 C 0 0 0 0 0 0 -2.4337 -0.3484 0.0671 C 0 0 0 0 0 0 -3.0270 0.7633 -0.5703 C 0 0 0 0 0 0 -4.4164 0.9840 -0.5027 C 0 0 0 0 0 0 -0.9790 -0.5742 -0.0073 C 0 0 0 0 0 0 -0.0622 0.4862 0.1404 C 0 0 0 0 0 0 1.3197 0.2260 0.0627 C 0 0 0 0 0 0 2.2518 1.2716 0.2093 C 0 0 0 0 0 0 3.6404 1.0068 0.1307 C 0 0 0 0 0 0 4.0838 -0.3161 -0.0960 C 0 0 0 0 0 0 3.1327 -1.3547 -0.2397 C 0 0 0 0 0 0 1.7525 -1.1027 -0.1631 C 0 0 0 0 0 0 0.8803 -2.1198 -0.3042 N 0 0 0 0 0 0 -0.4397 -1.8591 -0.2283 C 0 0 0 0 0 0 5.4473 -0.5168 -0.1641 O 0 0 0 0 0 0 5.9289 -1.8326 -0.3892 C 0 0 0 0 0 0 4.6098 1.9778 0.2637 O 0 0 0 0 0 0 4.2057 3.3170 0.5030 C 0 0 0 0 0 0 -6.8653 2.2793 0.0840 H 0 0 0 0 0 0 -7.0874 1.3022 -1.3878 H 0 0 0 0 0 0 -8.3102 1.2968 -0.1226 H 0 0 0 0 0 0 -5.2824 -1.7063 1.4000 H 0 0 0 0 0 0 -2.8524 -2.0916 1.2871 H 0 0 0 0 0 0 -2.4167 1.4554 -1.1316 H 0 0 0 0 0 0 -4.8182 1.8465 -1.0112 H 0 0 0 0 0 0 -0.4201 1.4886 0.3211 H 0 0 0 0 0 0 1.8840 2.2699 0.3814 H 0 0 0 0 0 0 3.4303 -2.3743 -0.4125 H 0 0 0 0 0 0 -1.0914 -2.7114 -0.3562 H 0 0 0 0 0 0 7.0183 -1.8166 -0.4147 H 0 0 0 0 0 0 5.6278 -2.5094 0.4116 H 0 0 0 0 0 0 5.5824 -2.2253 -1.3460 H 0 0 0 0 0 0 3.6017 3.7043 -0.3187 H 0 0 0 0 0 0 3.6492 3.4050 1.4370 H 0 0 0 0 0 0 5.0902 3.9484 0.5866 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > pdgfrb_clustered_3D_MM.sdf > ZINC00008074 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -10.9041 > 3.43202e-05 > 1 $$$$ ZINC03834040 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.0784 3.3391 -0.4251 C 0 0 0 0 0 0 4.5210 2.0017 -0.2526 O 0 0 0 0 0 0 3.5796 1.0026 -0.1284 C 0 0 0 0 0 0 2.1834 1.2346 -0.1623 C 0 0 0 0 0 0 1.2814 0.1612 -0.0281 C 0 0 0 0 0 0 -0.1081 0.3889 -0.0621 C 0 0 0 0 0 0 -0.9956 -0.6987 0.0723 C 0 0 0 0 0 0 -0.4180 -1.9759 0.2366 C 0 0 0 0 0 0 0.9091 -2.2053 0.2694 N 0 0 0 0 0 0 1.7527 -1.1626 0.1410 C 0 0 0 0 0 0 3.1401 -1.3822 0.1734 C 0 0 0 0 0 0 4.0613 -0.3155 0.0411 C 0 0 0 0 0 0 5.4305 -0.4836 0.0670 O 0 0 0 0 0 0 5.9505 -1.7929 0.2383 C 0 0 0 0 0 0 -2.4579 -0.5069 0.0421 C 0 0 0 0 0 0 -3.2932 -1.4062 -0.6598 C 0 0 0 0 0 0 -4.6894 -1.2214 -0.6906 C 0 0 0 0 0 0 -5.2723 -0.1323 -0.0181 C 0 0 0 0 0 0 -4.4548 0.7718 0.6855 C 0 0 0 0 0 0 -3.0593 0.5833 0.7129 C 0 0 0 0 0 0 -5.0053 1.8233 1.3379 F 0 0 0 0 0 0 -6.6147 0.0422 -0.0505 F 0 0 0 0 0 0 3.4884 3.6772 0.4278 H 0 0 0 0 0 0 4.9448 3.9954 -0.5061 H 0 0 0 0 0 0 3.4942 3.4513 -1.3394 H 0 0 0 0 0 0 1.7874 2.2287 -0.2905 H 0 0 0 0 0 0 -0.4923 1.3885 -0.1992 H 0 0 0 0 0 0 -1.0435 -2.8492 0.3529 H 0 0 0 0 0 0 3.4675 -2.3991 0.3035 H 0 0 0 0 0 0 5.6463 -2.4519 -0.5759 H 0 0 0 0 0 0 7.0395 -1.7495 0.2376 H 0 0 0 0 0 0 5.6384 -2.2240 1.1904 H 0 0 0 0 0 0 -2.8675 -2.2445 -1.1928 H 0 0 0 0 0 0 -5.3171 -1.9132 -1.2325 H 0 0 0 0 0 0 -2.4546 1.2845 1.2683 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 M END > pdgfrb_clustered_3D_MM.sdf > ZINC03834040 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -7.72946 > 0.000129005 > 1 $$$$ ZINC03834037 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -4.5539 3.3021 0.4953 C 0 0 0 0 0 0 -4.9546 1.9555 0.2941 O 0 0 0 0 0 0 -3.9824 0.9892 0.1490 C 0 0 0 0 0 0 -2.5941 1.2645 0.1835 C 0 0 0 0 0 0 -1.6591 0.2229 0.0271 C 0 0 0 0 0 0 -0.2774 0.4937 0.0613 C 0 0 0 0 0 0 0.6432 -0.5627 -0.0954 C 0 0 0 0 0 0 0.1061 -1.8544 -0.2812 C 0 0 0 0 0 0 -1.2133 -2.1249 -0.3148 N 0 0 0 0 0 0 -2.0889 -1.1119 -0.1650 C 0 0 0 0 0 0 -3.4688 -1.3746 -0.1980 C 0 0 0 0 0 0 -4.4228 -0.3401 -0.0436 C 0 0 0 0 0 0 -5.7861 -0.5509 -0.0692 O 0 0 0 0 0 0 -6.2650 -1.8730 -0.2613 C 0 0 0 0 0 0 2.0978 -0.3259 -0.0660 C 0 0 0 0 0 0 2.6628 0.7846 -0.7311 C 0 0 0 0 0 0 4.0524 1.0143 -0.7042 C 0 0 0 0 0 0 4.9148 0.1377 -0.0083 C 0 0 0 0 0 0 4.3515 -0.9736 0.6584 C 0 0 0 0 0 0 2.9616 -1.2012 0.6287 C 0 0 0 0 0 0 6.3725 0.3778 0.0219 N 0 3 0 0 0 0 7.0778 -0.4168 0.6355 O 0 0 0 0 0 0 6.8094 1.3613 -0.5676 O 0 5 0 0 0 0 -3.9713 3.4124 1.4108 H 0 0 0 0 0 0 -3.9771 3.6774 -0.3509 H 0 0 0 0 0 0 -5.4405 3.9287 0.5925 H 0 0 0 0 0 0 -2.2294 2.2682 0.3290 H 0 0 0 0 0 0 0.0764 1.5019 0.2157 H 0 0 0 0 0 0 0.7589 -2.7050 -0.4146 H 0 0 0 0 0 0 -3.7643 -2.3988 -0.3459 H 0 0 0 0 0 0 -5.9371 -2.5358 0.5406 H 0 0 0 0 0 0 -7.3548 -1.8641 -0.2563 H 0 0 0 0 0 0 -5.9430 -2.2777 -1.2216 H 0 0 0 0 0 0 2.0316 1.4676 -1.2813 H 0 0 0 0 0 0 4.4584 1.8697 -1.2250 H 0 0 0 0 0 0 4.9890 -1.6578 1.2000 H 0 0 0 0 0 0 2.5623 -2.0550 1.1574 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > pdgfrb_clustered_3D_MM.sdf > ZINC03834037 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -2.77459 > 8.86932e-05 > 1 $$$$ ZINC00008077 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 7.2142 0.6841 0.3714 C 0 0 0 0 0 0 6.3244 -0.2194 -0.2666 O 0 0 0 0 0 0 4.9724 0.0483 -0.2179 C 0 0 0 0 0 0 4.4095 1.1710 0.4370 C 0 0 0 0 0 0 3.0155 1.3725 0.4415 C 0 0 0 0 0 0 2.1460 0.4654 -0.2030 C 0 0 0 0 0 0 2.7140 -0.6519 -0.8540 C 0 0 0 0 0 0 4.1062 -0.8591 -0.8627 C 0 0 0 0 0 0 4.6102 -1.9435 -1.4993 F 0 0 0 0 0 0 0.6857 0.6764 -0.1941 C 0 0 0 0 0 0 -0.2110 -0.3958 -0.0077 C 0 0 0 0 0 0 -1.5979 -0.1505 -0.0053 C 0 0 0 0 0 0 -2.5089 -1.2083 0.1811 C 0 0 0 0 0 0 -3.9025 -0.9586 0.1839 C 0 0 0 0 0 0 -4.3724 0.3616 -0.0016 C 0 0 0 0 0 0 -3.4423 1.4125 -0.1867 C 0 0 0 0 0 0 -2.0574 1.1753 -0.1912 C 0 0 0 0 0 0 -1.2050 2.2034 -0.3694 N 0 0 0 0 0 0 0.1194 1.9570 -0.3717 C 0 0 0 0 0 0 -5.7396 0.5473 0.0101 O 0 0 0 0 0 0 -6.2479 1.8587 -0.1788 C 0 0 0 0 0 0 -4.8522 -1.9420 0.3600 O 0 0 0 0 0 0 -4.4214 -3.2817 0.5445 C 0 0 0 0 0 0 7.1494 1.6823 -0.0638 H 0 0 0 0 0 0 7.0228 0.7425 1.4437 H 0 0 0 0 0 0 8.2377 0.3336 0.2388 H 0 0 0 0 0 0 5.0266 1.8936 0.9476 H 0 0 0 0 0 0 2.6172 2.2332 0.9596 H 0 0 0 0 0 0 2.0867 -1.3642 -1.3680 H 0 0 0 0 0 0 0.1644 -1.3972 0.1411 H 0 0 0 0 0 0 -2.1216 -2.2044 0.3204 H 0 0 0 0 0 0 -3.7606 2.4304 -0.3307 H 0 0 0 0 0 0 0.7520 2.8188 -0.5278 H 0 0 0 0 0 0 -7.3369 1.8298 -0.1450 H 0 0 0 0 0 0 -5.9115 2.5336 0.6092 H 0 0 0 0 0 0 -5.9589 2.2619 -1.1503 H 0 0 0 0 0 0 -5.2931 -3.9247 0.6651 H 0 0 0 0 0 0 -3.8627 -3.6437 -0.3196 H 0 0 0 0 0 0 -3.8103 -3.3842 1.4422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > pdgfrb_clustered_3D_MM.sdf > ZINC00008077 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -2.16109 > 6.78437e-05 > 1 $$$$ ZINC03832248 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -5.3907 -1.8516 1.1291 C 0 0 0 0 0 0 -4.4610 -0.8413 0.4846 C 0 0 0 0 0 0 -3.0757 -1.0994 0.4292 C 0 0 0 0 0 0 -2.1853 -0.1772 -0.1615 C 0 0 0 0 0 0 -2.7167 1.0151 -0.6974 C 0 0 0 0 0 0 -4.0983 1.2798 -0.6477 C 0 0 0 0 0 0 -4.9880 0.3520 -0.0544 C 0 0 0 0 0 0 -6.3515 0.5402 0.0324 O 0 0 0 0 0 0 -6.9028 1.7300 -0.5116 C 0 0 0 0 0 0 -0.7380 -0.4503 -0.2168 C 0 0 0 0 0 0 0.2104 0.5515 0.0720 C 0 0 0 0 0 0 1.5840 0.2471 0.0078 C 0 0 0 0 0 0 2.5474 1.2336 0.2944 C 0 0 0 0 0 0 3.9275 0.9244 0.2291 C 0 0 0 0 0 0 4.3307 -0.3830 -0.1262 C 0 0 0 0 0 0 3.3484 -1.3621 -0.4097 C 0 0 0 0 0 0 1.9762 -1.0658 -0.3475 C 0 0 0 0 0 0 1.0736 -2.0271 -0.6238 N 0 0 0 0 0 0 -0.2382 -1.7243 -0.5595 C 0 0 0 0 0 0 5.6876 -0.6287 -0.1749 O 0 0 0 0 0 0 6.1290 -1.9306 -0.5274 C 0 0 0 0 0 0 4.9260 1.8367 0.4952 O 0 0 0 0 0 0 4.5621 3.1577 0.8653 C 0 0 0 0 0 0 -6.1306 -2.1949 0.4057 H 0 0 0 0 0 0 -4.8487 -2.7206 1.5018 H 0 0 0 0 0 0 -5.9191 -1.3941 1.9660 H 0 0 0 0 0 0 -2.6927 -2.0147 0.8562 H 0 0 0 0 0 0 -2.0644 1.7369 -1.1661 H 0 0 0 0 0 0 -4.4502 2.2049 -1.0764 H 0 0 0 0 0 0 -7.9830 1.7243 -0.3666 H 0 0 0 0 0 0 -6.5083 2.6164 -0.0131 H 0 0 0 0 0 0 -6.7149 1.8026 -1.5837 H 0 0 0 0 0 0 -0.1177 1.5419 0.3493 H 0 0 0 0 0 0 2.2099 2.2213 0.5625 H 0 0 0 0 0 0 3.6148 -2.3683 -0.6830 H 0 0 0 0 0 0 -0.9156 -2.5315 -0.7982 H 0 0 0 0 0 0 7.2186 -1.9547 -0.5188 H 0 0 0 0 0 0 5.7771 -2.6771 0.1858 H 0 0 0 0 0 0 5.8011 -2.2042 -1.5311 H 0 0 0 0 0 0 5.4653 3.7413 1.0430 H 0 0 0 0 0 0 4.0007 3.6536 0.0725 H 0 0 0 0 0 0 3.9777 3.1673 1.7863 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > pdgfrb_clustered_3D_MM.sdf > ZINC03832248 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -13.1706 > 5.84835e-05 > 1 $$$$ ZINC03834043 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 4.6980 3.3159 -0.2882 C 0 0 0 0 0 0 5.1281 1.9682 -0.1740 O 0 0 0 0 0 0 4.1776 0.9741 -0.0842 C 0 0 0 0 0 0 2.7836 1.2211 -0.0942 C 0 0 0 0 0 0 1.8718 0.1520 0.0020 C 0 0 0 0 0 0 0.4845 0.3947 -0.0079 C 0 0 0 0 0 0 -0.4138 -0.6886 0.0881 C 0 0 0 0 0 0 0.1530 -1.9777 0.1897 C 0 0 0 0 0 0 1.4777 -2.2208 0.2000 N 0 0 0 0 0 0 2.3313 -1.1825 0.1086 C 0 0 0 0 0 0 3.7165 -1.4171 0.1178 C 0 0 0 0 0 0 4.6473 -0.3548 0.0229 C 0 0 0 0 0 0 6.0149 -0.5374 0.0280 O 0 0 0 0 0 0 6.5230 -1.8584 0.1326 C 0 0 0 0 0 0 -1.8757 -0.4807 0.0818 C 0 0 0 0 0 0 -2.4601 0.5941 0.7862 C 0 0 0 0 0 0 -3.8530 0.8051 0.7872 C 0 0 0 0 0 0 -4.7109 -0.0723 0.0684 C 0 0 0 0 0 0 -4.1260 -1.1459 -0.6364 C 0 0 0 0 0 0 -2.7331 -1.3469 -0.6294 C 0 0 0 0 0 0 -4.9089 -2.0026 -1.3355 F 0 0 0 0 0 0 -6.0874 0.0273 -0.0092 O 0 0 0 0 0 0 -6.7565 1.0637 0.6915 C 0 0 0 0 0 0 -4.3258 1.8623 1.4905 F 0 0 0 0 0 0 5.5706 3.9661 -0.3506 H 0 0 0 0 0 0 4.1071 3.4710 -1.1918 H 0 0 0 0 0 0 4.1192 3.6251 0.5831 H 0 0 0 0 0 0 2.3972 2.2240 -0.1750 H 0 0 0 0 0 0 0.1115 1.4039 -0.0976 H 0 0 0 0 0 0 -0.4793 -2.8499 0.2736 H 0 0 0 0 0 0 4.0347 -2.4419 0.2001 H 0 0 0 0 0 0 6.2167 -2.3300 1.0673 H 0 0 0 0 0 0 6.2032 -2.4759 -0.7077 H 0 0 0 0 0 0 7.6123 -1.8258 0.1216 H 0 0 0 0 0 0 -1.8408 1.2742 1.3520 H 0 0 0 0 0 0 -2.3326 -2.1772 -1.1922 H 0 0 0 0 0 0 -6.5889 0.9950 1.7670 H 0 0 0 0 0 0 -6.4570 2.0491 0.3325 H 0 0 0 0 0 0 -7.8295 0.9705 0.5241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > pdgfrb_clustered_3D_MM.sdf > ZINC03834043 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 3.98835 > 7.10601e-05 > 1 $$$$ ZINC03832241 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -6.2004 -2.4844 0.5105 C 0 0 0 0 0 0 -5.7686 -1.2332 -0.0043 O 0 0 0 0 0 0 -4.4235 -0.9239 0.0287 C 0 0 0 0 0 0 -3.4604 -1.7636 0.6428 C 0 0 0 0 0 0 -2.1031 -1.3970 0.6838 C 0 0 0 0 0 0 -1.6631 -0.1821 0.1213 C 0 0 0 0 0 0 -2.6219 0.6517 -0.4910 C 0 0 0 0 0 0 -3.9886 0.2965 -0.5529 C 0 0 0 0 0 0 -4.9262 1.2186 -1.2236 N 0 3 0 0 0 0 -4.7211 2.4226 -1.0964 O 0 0 0 0 0 0 -5.8292 0.7522 -1.9103 O 0 5 0 0 0 0 -0.2406 0.2031 0.1701 C 0 0 0 0 0 0 0.7836 -0.7330 -0.0812 C 0 0 0 0 0 0 2.1299 -0.3234 -0.0240 C 0 0 0 0 0 0 3.1666 -1.2434 -0.2737 C 0 0 0 0 0 0 4.5190 -0.8286 -0.2153 C 0 0 0 0 0 0 4.8206 0.5169 0.0955 C 0 0 0 0 0 0 3.7658 1.4281 0.3424 C 0 0 0 0 0 0 2.4205 1.0267 0.2866 C 0 0 0 0 0 0 1.4455 1.9248 0.5272 N 0 0 0 0 0 0 0.1611 1.5227 0.4697 C 0 0 0 0 0 0 6.1548 0.8658 0.1394 O 0 0 0 0 0 0 6.4951 2.2098 0.4428 C 0 0 0 0 0 0 5.5849 -1.6714 -0.4468 O 0 0 0 0 0 0 5.3246 -3.0270 -0.7762 C 0 0 0 0 0 0 -7.2763 -2.5793 0.3638 H 0 0 0 0 0 0 -5.7236 -3.3170 -0.0085 H 0 0 0 0 0 0 -6.0071 -2.5638 1.5811 H 0 0 0 0 0 0 -3.7374 -2.6988 1.1040 H 0 0 0 0 0 0 -1.3992 -2.0560 1.1715 H 0 0 0 0 0 0 -2.3122 1.5832 -0.9430 H 0 0 0 0 0 0 0.5357 -1.7551 -0.3248 H 0 0 0 0 0 0 2.9071 -2.2627 -0.5083 H 0 0 0 0 0 0 3.9544 2.4604 0.5813 H 0 0 0 0 0 0 -0.5749 2.2858 0.6786 H 0 0 0 0 0 0 7.5798 2.3160 0.4346 H 0 0 0 0 0 0 6.0907 2.9002 -0.2986 H 0 0 0 0 0 0 6.1434 2.4955 1.4350 H 0 0 0 0 0 0 4.7980 -3.5393 0.0300 H 0 0 0 0 0 0 4.7480 -3.1099 -1.6984 H 0 0 0 0 0 0 6.2705 -3.5455 -0.9323 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M CHG 2 9 1 11 -1 M END > pdgfrb_clustered_3D_MM.sdf > ZINC03832241 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 8.51114 > 8.54357e-05 > 1 $$$$ ZINC03832234 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 7.9530 2.2446 -0.7429 C 0 0 0 0 0 0 7.6143 0.9208 -0.0520 C 0 0 0 0 0 0 6.2132 0.7153 -0.1001 O 0 0 0 0 0 0 5.6883 -0.3964 0.4512 C 0 0 0 0 0 0 6.3649 -1.2632 1.0075 O 0 0 0 0 0 0 4.2039 -0.4685 0.3184 C 0 0 0 0 0 0 3.4580 0.5450 -0.3275 C 0 0 0 0 0 0 2.0571 0.4443 -0.4346 C 0 0 0 0 0 0 1.3648 -0.6665 0.0958 C 0 0 0 0 0 0 2.1131 -1.6762 0.7396 C 0 0 0 0 0 0 3.5138 -1.5795 0.8505 C 0 0 0 0 0 0 -0.1014 -0.7670 -0.0190 C 0 0 0 0 0 0 -0.9339 0.3481 0.2051 C 0 0 0 0 0 0 -2.3302 0.2080 0.0850 C 0 0 0 0 0 0 -3.1792 1.3097 0.3065 C 0 0 0 0 0 0 -4.5824 1.1657 0.1851 C 0 0 0 0 0 0 -5.1245 -0.0933 -0.1600 C 0 0 0 0 0 0 -4.2560 -1.1897 -0.3778 C 0 0 0 0 0 0 -2.8620 -1.0576 -0.2596 C 0 0 0 0 0 0 -2.0707 -2.1267 -0.4742 N 0 0 0 0 0 0 -0.7360 -1.9809 -0.3569 C 0 0 0 0 0 0 -6.4978 -0.1766 -0.2650 O 0 0 0 0 0 0 -7.0773 -1.4257 -0.6084 C 0 0 0 0 0 0 -5.4742 2.1974 0.3861 O 0 0 0 0 0 0 -4.9701 3.4749 0.7438 C 0 0 0 0 0 0 7.6363 2.2343 -1.7861 H 0 0 0 0 0 0 7.4594 3.0819 -0.2491 H 0 0 0 0 0 0 9.0270 2.4292 -0.7211 H 0 0 0 0 0 0 7.9505 0.9407 0.9858 H 0 0 0 0 0 0 8.1271 0.0951 -0.5478 H 0 0 0 0 0 0 3.9503 1.4089 -0.7503 H 0 0 0 0 0 0 1.5154 1.2286 -0.9430 H 0 0 0 0 0 0 1.6156 -2.5352 1.1662 H 0 0 0 0 0 0 4.0601 -2.3670 1.3513 H 0 0 0 0 0 0 -0.5013 1.2994 0.4757 H 0 0 0 0 0 0 -2.7370 2.2569 0.5685 H 0 0 0 0 0 0 -4.6297 -2.1639 -0.6414 H 0 0 0 0 0 0 -0.1513 -2.8693 -0.5475 H 0 0 0 0 0 0 -8.1613 -1.3195 -0.6485 H 0 0 0 0 0 0 -6.7427 -1.7636 -1.5901 H 0 0 0 0 0 0 -6.8482 -2.1892 0.1361 H 0 0 0 0 0 0 -4.4285 3.4395 1.6900 H 0 0 0 0 0 0 -4.3199 3.8790 -0.0331 H 0 0 0 0 0 0 -5.8032 4.1667 0.8677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > pdgfrb_clustered_3D_MM.sdf > ZINC03832234 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -10.1441 > 7.34856e-05 > 1 $$$$ ZINC03815526 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.8912 0.5064 -0.2043 C 0 0 0 0 0 0 4.7072 -0.9509 0.2687 C 0 0 0 0 0 0 5.7112 -1.2337 1.4004 C 0 0 0 0 0 0 4.9748 -1.9348 -0.8887 C 0 0 0 0 0 0 3.3632 -1.1510 0.8253 N 0 0 0 0 0 0 2.1760 -1.0070 0.2097 C 0 0 0 0 0 0 2.0613 -0.6933 -0.9711 O 0 0 0 0 0 0 1.1445 -1.2182 1.0396 N 0 0 0 0 0 0 -0.2390 -1.2231 0.7229 C 0 0 0 0 0 0 -0.8774 -0.0866 0.1546 C 0 0 0 0 0 0 -2.2592 -0.1767 -0.0805 C 0 0 0 0 0 0 -2.9365 -1.3501 0.2773 C 0 0 0 0 0 0 -4.3110 -1.5028 0.0572 C 0 0 0 0 0 0 -4.9527 -2.6225 0.4132 N 0 0 0 0 0 0 -4.2083 -3.5484 0.9769 C 0 0 0 0 0 0 -2.9153 -3.5173 1.2243 N 0 0 0 0 0 0 -2.2593 -2.4009 0.8665 C 0 0 0 0 0 0 -0.9365 -2.3158 1.1003 N 0 0 0 0 0 0 -4.8617 -4.6802 1.3488 N 0 0 0 0 0 0 -0.1795 1.1701 -0.1877 C 0 0 0 0 0 0 0.3542 2.0128 0.8195 C 0 0 0 0 0 0 1.0431 3.1923 0.4768 C 0 0 0 0 0 0 1.2061 3.5524 -0.8728 C 0 0 0 0 0 0 0.6691 2.7314 -1.8802 C 0 0 0 0 0 0 -0.0208 1.5519 -1.5426 C 0 0 0 0 0 0 -0.7837 0.4193 -3.0357 Br 0 0 0 0 0 0 0.1669 1.6277 2.4950 Cl 0 0 0 0 0 0 4.6782 1.2184 0.5936 H 0 0 0 0 0 0 5.9127 0.6864 -0.5408 H 0 0 0 0 0 0 4.2357 0.7481 -1.0421 H 0 0 0 0 0 0 5.6234 -2.2562 1.7706 H 0 0 0 0 0 0 6.7388 -1.1034 1.0577 H 0 0 0 0 0 0 5.5663 -0.5602 2.2462 H 0 0 0 0 0 0 4.3205 -1.7481 -1.7414 H 0 0 0 0 0 0 5.9993 -1.8490 -1.2522 H 0 0 0 0 0 0 4.8221 -2.9697 -0.5806 H 0 0 0 0 0 0 3.3454 -1.4107 1.7970 H 0 0 0 0 0 0 1.3570 -1.6008 1.9427 H 0 0 0 0 0 0 -2.7897 0.6506 -0.5297 H 0 0 0 0 0 0 -4.9034 -0.7252 -0.4024 H 0 0 0 0 0 0 -4.2954 -5.4833 1.5670 H 0 0 0 0 0 0 -5.7824 -4.8229 0.9684 H 0 0 0 0 0 0 1.4479 3.8221 1.2556 H 0 0 0 0 0 0 1.7389 4.4549 -1.1351 H 0 0 0 0 0 0 0.7883 2.9979 -2.9201 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 M END > pdgfrb_clustered_3D_MM.sdf > ZINC03815526 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -165.929 > 0.000136359 > 1 $$$$ ZINC03815368 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.3705 2.6598 2.4387 C 0 0 0 0 0 0 0.2865 2.9462 1.0988 C 0 0 0 0 0 0 1.1869 4.0260 0.9950 C 0 0 0 0 0 0 1.8138 4.3112 -0.2299 C 0 0 0 0 0 0 1.5413 3.5175 -1.3571 C 0 0 0 0 0 0 0.6408 2.4369 -1.2654 C 0 0 0 0 0 0 0.0041 2.1412 -0.0336 C 0 0 0 0 0 0 -0.9220 0.9974 0.0757 C 0 0 0 0 0 0 -2.3041 1.2037 -0.0508 C 0 0 0 0 0 0 -3.1643 0.1029 0.0700 C 0 0 0 0 0 0 -4.5527 0.2402 -0.0496 C 0 0 0 0 0 0 -5.3717 -0.8105 0.0770 N 0 0 0 0 0 0 -4.7833 -1.9603 0.3256 C 0 0 0 0 0 0 -3.4972 -2.2072 0.4524 N 0 0 0 0 0 0 -2.6610 -1.1639 0.3182 C 0 0 0 0 0 0 -1.3357 -1.3559 0.4409 N 0 0 0 0 0 0 -0.4723 -0.3264 0.2931 C 0 0 0 0 0 0 0.9336 -0.4702 0.4294 N 0 0 0 0 0 0 1.7148 -1.4557 -0.0326 C 0 0 0 0 0 0 1.3252 -2.3975 -0.7159 O 0 0 0 0 0 0 3.0068 -1.2636 0.2928 N 0 0 0 0 0 0 4.1708 -2.0846 -0.0645 C 0 0 0 0 0 0 4.3612 -2.1283 -1.5947 C 0 0 0 0 0 0 5.4048 -1.4167 0.5678 C 0 0 0 0 0 0 4.0326 -3.5111 0.5057 C 0 0 0 0 0 0 -5.6139 -3.0259 0.4685 N 0 0 0 0 0 0 0.3703 1.5950 -2.5017 C 0 0 0 0 0 0 -0.1780 1.6333 2.7518 H 0 0 0 0 0 0 0.0050 3.3223 3.2189 H 0 0 0 0 0 0 -1.4492 2.8014 2.3704 H 0 0 0 0 0 0 1.4021 4.6443 1.8547 H 0 0 0 0 0 0 2.5025 5.1405 -0.3060 H 0 0 0 0 0 0 2.0281 3.7451 -2.2947 H 0 0 0 0 0 0 -2.6882 2.1968 -0.2348 H 0 0 0 0 0 0 -5.0144 1.1969 -0.2454 H 0 0 0 0 0 0 1.3937 0.3487 0.7856 H 0 0 0 0 0 0 3.2179 -0.4619 0.8615 H 0 0 0 0 0 0 4.4335 -1.1271 -2.0203 H 0 0 0 0 0 0 5.2703 -2.6665 -1.8648 H 0 0 0 0 0 0 3.5340 -2.6367 -2.0921 H 0 0 0 0 0 0 5.3216 -1.3634 1.6543 H 0 0 0 0 0 0 6.3144 -1.9753 0.3422 H 0 0 0 0 0 0 5.5496 -0.4018 0.1948 H 0 0 0 0 0 0 3.1971 -4.0494 0.0557 H 0 0 0 0 0 0 4.9286 -4.1026 0.3150 H 0 0 0 0 0 0 3.8700 -3.4998 1.5839 H 0 0 0 0 0 0 -5.1891 -3.9383 0.4313 H 0 0 0 0 0 0 -6.5598 -2.9166 0.1440 H 0 0 0 0 0 0 -0.6994 1.5445 -2.7059 H 0 0 0 0 0 0 0.8575 2.0106 -3.3839 H 0 0 0 0 0 0 0.7409 0.5788 -2.3632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > pdgfrb_clustered_3D_MM.sdf > ZINC03815368 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -161.841 > 5.20043e-05 > 1 $$$$ ZINC03815559 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.1867 -0.0234 3.0854 C 0 0 0 0 0 0 1.6529 -0.0114 1.6894 N 0 0 0 0 0 0 0.6396 -0.0039 0.6748 C 0 0 0 0 0 0 1.0434 0.0076 -0.6687 C 0 0 0 0 0 0 2.4650 0.0115 -0.9733 C 0 0 0 0 0 0 3.3926 0.0042 0.0040 C 0 0 0 0 0 0 2.9935 -0.0079 1.4199 C 0 0 0 0 0 0 3.8384 -0.0146 2.3202 O 0 0 0 0 0 0 4.8205 0.0085 -0.3525 C 0 0 0 0 0 0 5.5168 -1.2141 -0.5013 C 0 0 0 0 0 0 6.8936 -1.2047 -0.7987 C 0 0 0 0 0 0 7.5816 0.0158 -0.9387 C 0 0 0 0 0 0 6.8915 1.2325 -0.7785 C 0 0 0 0 0 0 5.5147 1.2347 -0.4810 C 0 0 0 0 0 0 4.7042 2.7505 -0.2914 Cl 0 0 0 0 0 0 4.7090 -2.7343 -0.3368 Cl 0 0 0 0 0 0 0.0343 0.0147 -1.6429 C 0 0 0 0 0 0 -1.2624 0.0107 -1.3104 N 0 0 0 0 0 0 -1.5406 -0.0002 -0.0188 C 0 0 0 0 0 0 -0.6765 -0.0077 0.9790 N 0 0 0 0 0 0 -2.8569 -0.0045 0.3506 N 0 0 0 0 0 0 -4.0105 0.0017 -0.5331 C 0 0 0 0 0 0 -5.3287 -0.0061 0.2523 C 0 0 0 0 0 0 -6.5549 0.0004 -0.6693 C 0 0 0 0 0 0 -7.8767 -0.0073 0.1145 C 0 0 0 0 0 0 -9.1149 -0.0009 -0.8038 C 0 0 0 0 0 0 -10.4358 -0.0085 -0.0292 C 0 0 0 0 0 0 -10.3946 -0.0189 1.2209 O 0 0 0 0 0 0 -11.4760 -0.0038 -0.7202 O 0 5 0 0 0 0 0.5710 -0.9061 3.2605 H 0 0 0 0 0 0 1.9780 -0.0289 3.8352 H 0 0 0 0 0 0 0.5694 0.8550 3.2751 H 0 0 0 0 0 0 2.7588 0.0204 -2.0134 H 0 0 0 0 0 0 7.4217 -2.1401 -0.9148 H 0 0 0 0 0 0 8.6384 0.0185 -1.1633 H 0 0 0 0 0 0 7.4179 2.1706 -0.8791 H 0 0 0 0 0 0 0.2696 0.0237 -2.6970 H 0 0 0 0 0 0 -3.0195 -0.0129 1.3440 H 0 0 0 0 0 0 -3.9553 -0.8686 -1.1884 H 0 0 0 0 0 0 -3.9570 0.8829 -1.1739 H 0 0 0 0 0 0 -5.3717 -0.8865 0.8951 H 0 0 0 0 0 0 -5.3733 0.8635 0.9097 H 0 0 0 0 0 0 -6.5247 0.8798 -1.3137 H 0 0 0 0 0 0 -6.5230 -0.8681 -1.3282 H 0 0 0 0 0 0 -7.9198 -0.8845 0.7620 H 0 0 0 0 0 0 -7.9214 0.8589 0.7764 H 0 0 0 0 0 0 -9.1105 0.8811 -1.4430 H 0 0 0 0 0 0 -9.1088 -0.8721 -1.4575 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M CHG 1 29 -1 M END > pdgfrb_clustered_3D_MM.sdf > ZINC03815559 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -110.886 > 8.32621e-05 > 1 $$$$ fmcs-1.0/sample_files/README000644 000770 000024 00000001732 11762243602 016052 0ustar00dalkestaff000000 000000 Greg Landrum contributed these data sets from DUD: ache_clustered_3D_MM_10.sdf ache_clustered_3D_MM_9.sdf ar_clustered_3D_MM_3.sdf cox2_clustered_3D_MM_7.sdf dhfr_clustered_3D_MM_2.sdf dhfr_clustered_3D_MM_3.sdf egfr_clustered_3D_MM_2.sdf egfr_clustered_3D_MM_9.sdf er_agonist_clustered_3D_MM_4.sdf fgfr1_clustered_3D_MM_2.sdf fxa_clustered_3D_MM_7.sdf gpb_clustered_3D_MM_1.sdf na_clustered_3D_MM_1.sdf p38_clustered_3D_MM_9.sdf pdgfrb_clustered_3D_MM_4.sdf sahh_clustered_3D_MM_1.sdf src_clustered_3D_MM_5.sdf Jerome Hert contributed this data set of structures containing benzotriazole: benzotriazole.sdf Jerome Hert contributed these data sets from ZINC ace.sdf angii.sdf cdk2.sdf cox2.sdf d2.sdf estr1.sdf estr2.sdf h1.sdf mmp3.sdf test.sdf thromb.sdf These examples come from the SMSD distribution: smsd_ADP_ATD.sdf smsd_arom.smi smsd_raw.smi smsd_test_case.smi This example comes from Rajarshi Guha's blog entry at http://blog.rguha.net/?p=113 rguha_blog_example.smi fmcs-1.0/sample_files/rguha_blog_example.smi000644 000770 000024 00000000230 11754344114 021521 0ustar00dalkestaff000000 000000 c1cc(c(cc1)N1CCN(CC1)C(=O)C1C(CN(C1)C(C)C)c1ccc(cc1)Cl)CN(CC)CC rguha_blog_1 c1cc(c(cc1)N1CCN(CC1)C(=O)C1C(CN(C1)C(C)C)c1ccc(cc1)Cl)CNCCNC rguha_blog_2 fmcs-1.0/sample_files/sahh_clustered_3D_MM_1.sdf000755 000770 000024 00000272113 11754344114 022033 0ustar00dalkestaff000000 000000 ZINC03776439 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -2.5379 -0.7640 1.9066 C 0 0 0 0 0 0 -3.6307 -0.3116 1.2830 N 0 0 0 0 0 0 -3.5045 0.2882 0.0823 C 0 0 0 0 0 0 -2.2171 0.4274 -0.4873 C 0 0 0 0 0 0 -1.1460 -0.0909 0.2904 C 0 0 0 0 0 0 -1.2652 -0.7051 1.5043 N 0 0 0 0 0 0 0.0007 0.1724 -0.4485 N 0 0 0 0 0 0 -0.4606 0.7601 -1.6129 C 0 0 0 0 0 0 -1.7498 0.9637 -1.6768 N 0 0 0 0 0 0 1.3894 -0.1916 -0.1639 C 0 0 2 0 0 0 1.7515 -0.3099 1.3215 C 0 0 0 0 0 0 3.2821 -0.2560 1.3543 C 0 0 0 0 0 0 3.6988 0.5901 0.1402 C 0 0 2 0 0 0 2.4050 0.8513 -0.6572 C 0 0 1 0 0 0 2.6987 0.7091 -2.0263 O 0 0 0 0 0 0 4.6286 -0.1289 -0.6652 O 0 0 0 0 0 0 -4.6133 0.7224 -0.5215 N 0 0 0 0 0 0 -2.7082 -1.2392 2.8631 H 0 0 0 0 0 0 0.1935 1.0424 -2.4280 H 0 0 0 0 0 0 1.5838 -1.1536 -0.6424 H 0 0 0 0 0 0 1.3392 0.5340 1.8770 H 0 0 0 0 0 0 1.3684 -1.2247 1.7750 H 0 0 0 0 0 0 3.6481 0.1599 2.2936 H 0 0 0 0 0 0 3.6737 -1.2715 1.2747 H 0 0 0 0 0 0 4.1467 1.5361 0.4510 H 0 0 0 0 0 0 2.0406 1.8596 -0.4500 H 0 0 0 0 0 0 3.5354 0.2403 -1.9952 H 0 0 0 0 0 0 5.4239 -0.2579 -0.1672 H 0 0 0 0 0 0 -4.5221 1.1633 -1.4251 H 0 0 0 0 0 0 -5.5070 0.5920 -0.0773 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > sahh_clustered_3D_MM.sdf > ZINC03776439 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_7_14_11_20 > 13_R_16_14_12_25 > 14_S_15_13_10_26 > -3.11715 > 0.000114872 > 1 $$$$ ZINC03778256 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -2.7453 -1.9643 0.1485 C 0 0 0 0 0 0 -3.7780 -1.1335 -0.0365 N 0 0 0 0 0 0 -3.5488 0.1903 -0.1523 C 0 0 0 0 0 0 -2.2197 0.6692 -0.0748 C 0 0 0 0 0 0 -1.2275 -0.3289 0.1206 C 0 0 0 0 0 0 -1.4458 -1.6692 0.2465 N 0 0 0 0 0 0 -0.0272 0.3596 0.1641 N 0 0 0 0 0 0 -0.3687 1.6875 0.0028 C 0 0 0 0 0 0 -1.6440 1.9313 -0.1419 N 0 0 0 0 0 0 1.3054 -0.1981 0.3426 C 0 0 2 0 0 0 2.0513 0.3921 1.5120 C 0 0 0 0 0 0 3.3108 0.7040 1.2045 C 0 0 0 0 0 0 3.6398 0.4105 -0.2354 C 0 0 2 0 0 0 2.2544 0.0893 -0.8502 C 0 0 1 0 0 0 2.3941 -0.9954 -1.7306 O 0 0 0 0 0 0 4.4929 -0.7235 -0.3254 O 0 0 0 0 0 0 -4.5994 0.9943 -0.3334 N 0 0 0 0 0 0 -2.9951 -3.0135 0.2292 H 0 0 0 0 0 0 0.3649 2.4812 -0.0031 H 0 0 0 0 0 0 1.2237 -1.2719 0.5226 H 0 0 0 0 0 0 1.6006 0.4931 2.4886 H 0 0 0 0 0 0 4.0342 1.1138 1.8941 H 0 0 0 0 0 0 4.0974 1.2737 -0.7220 H 0 0 0 0 0 0 1.9057 0.9536 -1.4172 H 0 0 0 0 0 0 3.1975 -1.4101 -1.4188 H 0 0 0 0 0 0 5.3642 -0.4749 -0.0526 H 0 0 0 0 0 0 -5.5228 0.5978 -0.3920 H 0 0 0 0 0 0 -4.4334 1.9849 -0.4305 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > sahh_clustered_3D_MM.sdf > ZINC03778256 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_7_14_11_20 > 13_R_16_14_12_23 > 14_S_15_13_10_24 > -1.94163 > 0.000165188 > 1 $$$$ ZINC03778257 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.2954 -1.6700 0.6853 C 0 0 0 0 0 0 -2.8120 -1.9626 0.4999 C 0 0 0 0 0 0 -3.2697 0.3533 -0.1324 C 0 0 1 0 0 0 -1.7595 0.5920 -0.1342 C 0 0 2 0 0 0 -1.1695 -0.1812 1.0171 C 0 0 2 0 0 0 0.1085 0.4749 1.1768 N 0 0 0 0 0 0 -0.2015 1.7720 0.7791 C 0 0 0 0 0 0 -1.2885 1.9355 0.0951 N 0 0 0 0 0 0 1.3808 -0.2130 0.9674 C 0 0 2 0 0 0 2.5587 0.5364 1.5404 C 0 0 0 0 0 0 3.4429 0.8966 0.6107 C 0 0 0 0 0 0 3.0224 0.4871 -0.7751 C 0 0 2 0 0 0 1.7610 -0.3906 -0.5283 C 0 0 1 0 0 0 2.1925 -1.7146 -0.7325 O 0 0 0 0 0 0 4.0586 -0.2430 -1.4248 O 0 0 0 0 0 0 -3.8604 1.1284 -1.1857 N 0 0 0 0 0 0 -3.4637 -1.0524 -0.4613 N 0 0 2 0 0 0 -0.7477 -1.9211 -0.2245 H 0 0 0 0 0 0 -0.8827 -2.2847 1.4855 H 0 0 0 0 0 0 -2.9523 -2.9914 0.1657 H 0 0 0 0 0 0 -3.3215 -1.8764 1.4612 H 0 0 0 0 0 0 -3.7246 0.6093 0.8271 H 0 0 0 0 0 0 -1.3465 0.2441 -1.0862 H 0 0 0 0 0 0 -1.7391 0.0121 1.9292 H 0 0 0 0 0 0 0.4683 2.5742 1.0941 H 0 0 0 0 0 0 1.3268 -1.1831 1.4633 H 0 0 0 0 0 0 2.6534 0.7297 2.5986 H 0 0 0 0 0 0 4.3565 1.4391 0.8040 H 0 0 0 0 0 0 2.7642 1.3790 -1.3492 H 0 0 0 0 0 0 0.9547 -0.1622 -1.2259 H 0 0 0 0 0 0 3.0779 -1.5746 -1.0791 H 0 0 0 0 0 0 4.6986 0.3687 -1.7608 H 0 0 0 0 0 0 -3.5355 2.0749 -1.0236 H 0 0 0 0 0 0 -3.4101 0.8548 -2.0463 H 0 0 0 0 0 0 -4.4569 -1.2434 -0.5027 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 17 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 3 17 1 0 0 0 3 22 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 M END > sahh_clustered_3D_MM.sdf > ZINC03778257 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_17_16_4_22 > 4_S_8_3_5_23 > 5_R_6_4_1_24 > 9_R_6_13_10_26 > 12_R_15_13_11_29 > 13_S_14_12_9_30 > 16.5538 > 0.000104925 > 1 $$$$ ZINC03834079 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.6952 -1.5935 0.8076 C 0 0 0 0 0 0 -2.9437 -1.9049 -0.0607 C 0 0 0 0 0 0 -3.4620 0.4977 -0.3515 C 0 0 1 0 0 0 -2.2244 0.7959 0.5067 C 0 0 1 0 0 0 -1.1647 -0.2595 0.2949 C 0 0 1 0 0 0 -0.0170 0.3811 0.8923 N 0 0 0 0 0 0 -0.2767 1.7080 0.5519 C 0 0 0 0 0 0 -1.4981 2.0142 0.2501 N 0 0 0 0 0 0 1.2883 -0.2726 0.8189 C 0 0 2 0 0 0 2.3312 0.3285 1.7829 C 0 0 0 0 0 0 3.6659 0.2061 1.0478 C 0 0 0 0 0 0 3.2945 0.4426 -0.4168 C 0 0 2 0 0 0 1.9316 -0.2533 -0.5869 C 0 0 1 0 0 0 2.2558 -1.5660 -0.9773 O 0 0 0 0 0 0 4.2722 -0.0994 -1.2962 O 0 0 0 0 0 0 -3.1565 0.5613 -1.7602 N 0 0 0 0 0 0 -3.9586 -0.8361 -0.0112 N 0 0 2 0 0 0 -1.9468 -1.5446 1.8674 H 0 0 0 0 0 0 -0.9483 -2.3784 0.6843 H 0 0 0 0 0 0 -3.3988 -2.8432 0.2579 H 0 0 0 0 0 0 -2.6415 -2.0484 -1.0999 H 0 0 0 0 0 0 -4.2390 1.2342 -0.1371 H 0 0 0 0 0 0 -2.5435 0.8055 1.5536 H 0 0 0 0 0 0 -0.9566 -0.3778 -0.7720 H 0 0 0 0 0 0 0.5628 2.4047 0.5301 H 0 0 0 0 0 0 1.1355 -1.3127 1.1107 H 0 0 0 0 0 0 2.1336 1.3821 1.9802 H 0 0 0 0 0 0 2.3399 -0.1832 2.7458 H 0 0 0 0 0 0 4.4156 0.9064 1.4171 H 0 0 0 0 0 0 4.0560 -0.8050 1.1794 H 0 0 0 0 0 0 3.1790 1.5133 -0.5978 H 0 0 0 0 0 0 1.3240 0.2192 -1.3608 H 0 0 0 0 0 0 3.1369 -1.4538 -1.3378 H 0 0 0 0 0 0 5.0735 0.3968 -1.2048 H 0 0 0 0 0 0 -4.0174 0.5772 -2.2849 H 0 0 0 0 0 0 -2.7006 1.4525 -1.9118 H 0 0 0 0 0 0 -4.3335 -0.8013 0.9275 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 17 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 3 17 1 0 0 0 3 22 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 M END > sahh_clustered_3D_MM.sdf > ZINC03834079 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_17_16_4_22 > 4_R_8_3_5_23 > 5_S_6_4_1_24 > 9_R_6_13_10_26 > 12_R_15_13_11_31 > 13_S_14_12_9_32 > 23.6811 > 0.000123294 > 1 $$$$ ZINC03832329 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.7304 2.0158 0.1668 C 0 0 0 0 0 0 0.3751 1.9073 -0.0113 C 0 0 0 0 0 0 0.0188 0.5716 -0.1965 N 0 0 0 0 0 0 1.1663 -0.2098 -0.1269 C 0 0 0 0 0 0 2.2468 0.6813 0.0992 C 0 0 0 0 0 0 3.5069 0.0639 0.1959 C 0 0 0 0 0 0 3.6136 -1.2637 0.0715 N 0 0 0 0 0 0 2.5099 -1.9794 -0.1463 C 0 0 0 0 0 0 1.2545 -1.5587 -0.2697 N 0 0 0 0 0 0 4.6359 0.7418 0.4105 N 0 0 0 0 0 0 -1.3342 0.0677 -0.3936 C 0 0 2 0 0 0 -2.0837 0.6854 -1.5795 C 0 0 0 0 0 0 -3.5761 0.4849 -1.2605 C 0 0 0 0 0 0 -3.6649 0.0833 0.2247 C 0 0 2 0 0 0 -2.2610 0.3310 0.7955 C 0 0 1 0 0 0 -2.0358 -0.5599 1.8581 O 0 0 0 0 0 0 -3.9560 -1.3057 0.3343 O 0 0 0 0 0 0 2.3103 2.9117 0.3300 H 0 0 0 0 0 0 -0.3744 2.6861 -0.0168 H 0 0 0 0 0 0 2.6566 -3.0452 -0.2419 H 0 0 0 0 0 0 4.5911 1.6957 0.7285 H 0 0 0 0 0 0 5.4648 0.2157 0.6376 H 0 0 0 0 0 0 -1.2830 -1.0103 -0.5614 H 0 0 0 0 0 0 -1.8726 1.7515 -1.6637 H 0 0 0 0 0 0 -1.7977 0.2208 -2.5238 H 0 0 0 0 0 0 -4.0145 -0.2736 -1.9106 H 0 0 0 0 0 0 -4.1209 1.4120 -1.4429 H 0 0 0 0 0 0 -4.4229 0.6546 0.7637 H 0 0 0 0 0 0 -2.1690 1.3619 1.1409 H 0 0 0 0 0 0 -2.5486 -1.3242 1.6036 H 0 0 0 0 0 0 -4.8350 -1.4599 0.0196 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 M END > sahh_clustered_3D_MM.sdf > ZINC03832329 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 11_R_3_15_12_23 > 14_R_17_15_13_28 > 15_S_16_14_11_29 > -61.5374 > 8.88455e-05 > 1 $$$$ ZINC01483030 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.6889 0.2749 -2.0865 C 0 0 0 0 0 0 3.8002 -0.1056 -1.4475 N 0 0 0 0 0 0 3.7299 -0.4414 -0.1436 C 0 0 0 0 0 0 2.4795 -0.3864 0.5159 C 0 0 0 0 0 0 1.3832 0.0246 -0.2894 C 0 0 0 0 0 0 1.4458 0.3756 -1.6070 N 0 0 0 0 0 0 0.2779 -0.0162 0.5497 N 0 0 0 0 0 0 0.7898 -0.3753 1.7844 C 0 0 0 0 0 0 2.0693 -0.6389 1.8157 N 0 0 0 0 0 0 -1.1046 0.3667 0.2572 C 0 0 1 0 0 0 -1.5952 0.0259 -1.1569 C 0 0 0 0 0 0 -3.1185 0.1654 -1.0690 C 0 0 2 0 0 0 -3.4857 -0.2385 0.3750 C 0 0 1 0 0 0 -2.1444 -0.3560 1.1295 C 0 0 2 0 0 0 -2.2821 0.2272 2.4068 O 0 0 0 0 0 0 -4.2851 0.7743 0.9770 O 0 0 0 0 0 0 -3.7608 -0.6569 -2.0210 O 0 0 0 0 0 0 4.8569 -0.8077 0.4714 N 0 0 0 0 0 0 2.8136 0.5337 -3.1292 H 0 0 0 0 0 0 0.1834 -0.4423 2.6785 H 0 0 0 0 0 0 -1.1850 1.4460 0.4005 H 0 0 0 0 0 0 -1.3173 -0.9992 -1.4084 H 0 0 0 0 0 0 -1.1765 0.6801 -1.9219 H 0 0 0 0 0 0 -3.3772 1.2093 -1.2585 H 0 0 0 0 0 0 -4.0141 -1.1934 0.4153 H 0 0 0 0 0 0 -1.8783 -1.4106 1.2262 H 0 0 0 0 0 0 -3.0847 0.7417 2.3105 H 0 0 0 0 0 0 -5.1327 0.7714 0.5561 H 0 0 0 0 0 0 -4.6580 -0.3764 -2.1219 H 0 0 0 0 0 0 4.8084 -1.0522 1.4496 H 0 0 0 0 0 0 5.7219 -0.8262 -0.0428 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > sahh_clustered_3D_MM.sdf > ZINC01483030 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 10_S_7_14_11_21 > 12_R_17_13_11_24 > 13_S_16_14_12_25 > 14_R_15_13_10_26 > 7.87992 > 0.000161857 > 1 $$$$ ZINC03600042 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.5857 -1.2943 -1.6458 C 0 0 0 0 0 0 3.7328 -0.7689 -1.2029 N 0 0 0 0 0 0 3.7037 0.1323 -0.2005 C 0 0 0 0 0 0 2.4571 0.5031 0.3562 C 0 0 0 0 0 0 1.3212 -0.1272 -0.2196 C 0 0 0 0 0 0 1.3405 -1.0456 -1.2292 N 0 0 0 0 0 0 0.2287 0.3962 0.4585 N 0 0 0 0 0 0 0.7791 1.2334 1.4138 C 0 0 0 0 0 0 2.0790 1.3617 1.3764 N 0 0 0 0 0 0 -1.1857 0.0482 0.3095 C 0 0 2 0 0 0 -1.6309 -0.2662 -1.1300 C 0 0 0 0 0 0 -3.1517 -0.0407 -1.1708 C 0 0 2 0 0 0 -3.4963 0.7728 0.0974 C 0 0 2 0 0 0 -2.1495 1.1748 0.7152 C 0 0 1 0 0 0 -2.3185 1.2696 2.1112 O 0 0 0 0 0 0 -4.1949 -0.0628 1.0145 O 0 0 0 0 0 0 -3.8516 -1.2788 -1.1781 O 0 0 0 0 0 0 4.8651 0.6327 0.2274 N 0 0 0 0 0 0 2.6801 -2.0143 -2.4475 H 0 0 0 0 0 0 0.1879 1.7607 2.1515 H 0 0 0 0 0 0 -1.3724 -0.8333 0.9257 H 0 0 0 0 0 0 -1.1522 0.4336 -1.8169 H 0 0 0 0 0 0 -1.3430 -1.2684 -1.4503 H 0 0 0 0 0 0 -3.4198 0.5181 -2.0694 H 0 0 0 0 0 0 -4.1130 1.6431 -0.1357 H 0 0 0 0 0 0 -1.8164 2.1283 0.3006 H 0 0 0 0 0 0 -3.0892 0.7213 2.2652 H 0 0 0 0 0 0 -4.7596 -0.5961 0.4623 H 0 0 0 0 0 0 -3.4476 -1.8457 -0.5341 H 0 0 0 0 0 0 4.8476 1.2997 0.9850 H 0 0 0 0 0 0 5.7256 0.3293 -0.1977 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > sahh_clustered_3D_MM.sdf > ZINC03600042 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_7_14_11_21 > 12_R_17_13_11_24 > 13_R_16_14_12_25 > 14_S_15_13_10_26 > 4.80908 > 8.81907e-05 > 1 $$$$ ZINC03788179 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.7154 0.2455 2.0677 C 0 0 0 0 0 0 3.8264 -0.1096 1.4135 N 0 0 0 0 0 0 3.7517 -0.4126 0.1019 C 0 0 0 0 0 0 2.4975 -0.3511 -0.5496 C 0 0 0 0 0 0 1.4022 0.0305 0.2715 C 0 0 0 0 0 0 1.4690 0.3482 1.5973 N 0 0 0 0 0 0 0.2928 0.0020 -0.5627 N 0 0 0 0 0 0 0.8010 -0.3214 -1.8088 C 0 0 0 0 0 0 2.0824 -0.5737 -1.8533 N 0 0 0 0 0 0 -1.0911 0.3661 -0.2534 C 0 0 2 0 0 0 -1.5715 -0.0146 1.1540 C 0 0 0 0 0 0 -3.0963 0.1147 1.0776 C 0 0 1 0 0 0 -3.4679 -0.2553 -0.3744 C 0 0 2 0 0 0 -2.1297 -0.3426 -1.1386 C 0 0 1 0 0 0 -2.2789 0.2718 -2.3998 O 0 0 0 0 0 0 -4.2786 0.7659 -0.9463 O 0 0 0 0 0 0 -3.7269 -0.7367 2.0116 O 0 0 0 0 0 0 4.8783 -0.7540 -0.5281 N 0 0 0 0 0 0 2.8437 0.4787 3.1160 H 0 0 0 0 0 0 0.1904 -0.3705 -2.7012 H 0 0 0 0 0 0 -1.1809 1.4480 -0.3687 H 0 0 0 0 0 0 -1.1539 0.6233 1.9332 H 0 0 0 0 0 0 -1.2840 -1.0434 1.3779 H 0 0 0 0 0 0 -3.3623 1.1513 1.2949 H 0 0 0 0 0 0 -3.9888 -1.2131 -0.4363 H 0 0 0 0 0 0 -1.8558 -1.3923 -1.2635 H 0 0 0 0 0 0 -3.0851 0.7771 -2.2864 H 0 0 0 0 0 0 -5.1239 0.7455 -0.5212 H 0 0 0 0 0 0 -4.6258 -0.4662 2.1242 H 0 0 0 0 0 0 4.8266 -0.9739 -1.5119 H 0 0 0 0 0 0 5.7462 -0.7785 -0.0189 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > sahh_clustered_3D_MM.sdf > ZINC03788179 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_7_14_11_21 > 12_S_17_13_11_24 > 13_R_16_14_12_25 > 14_S_15_13_10_26 > 7.87992 > 0.000106982 > 1 $$$$ ZINC03834085 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.6809 1.3010 -0.4998 C 0 0 0 0 0 0 -3.4690 0.3588 -0.5156 C 0 0 1 0 0 0 -2.2860 0.8829 -1.3301 C 0 0 0 0 0 0 -1.0787 0.0617 -0.8392 C 0 0 2 0 0 0 -1.4375 -0.4216 0.5875 C 0 0 1 0 0 0 -2.8547 0.1167 0.8676 C 0 0 2 0 0 0 -3.6264 -0.8095 1.6079 O 0 0 0 0 0 0 -1.4972 -1.8375 0.6120 O 0 0 0 0 0 0 0.1881 0.7887 -0.9316 N 0 0 0 0 0 0 0.5273 1.9346 -0.2164 C 0 0 0 0 0 0 1.6308 1.9038 0.4596 N 0 0 0 0 0 0 2.0923 0.5467 0.3096 C 0 0 1 0 0 0 1.4683 0.1175 -0.9929 C 0 0 1 0 0 0 1.6015 -1.4045 -1.0908 C 0 0 0 0 0 0 3.1213 -1.7295 -1.0343 C 0 0 0 0 0 0 3.6007 0.3168 0.2065 C 0 0 1 0 0 0 4.2215 0.7719 1.4176 N 0 0 0 0 0 0 3.7952 -1.1245 0.1297 N 0 0 2 0 0 0 -5.0719 1.4561 -1.5055 H 0 0 0 0 0 0 -5.4854 0.8852 0.1081 H 0 0 0 0 0 0 -4.4257 2.2765 -0.0849 H 0 0 0 0 0 0 -3.7695 -0.5989 -0.9450 H 0 0 0 0 0 0 -2.1533 1.9448 -1.1225 H 0 0 0 0 0 0 -2.4414 0.7797 -2.4044 H 0 0 0 0 0 0 -1.0045 -0.8097 -1.4910 H 0 0 0 0 0 0 -0.7364 -0.0818 1.3515 H 0 0 0 0 0 0 -2.7830 1.0595 1.4137 H 0 0 0 0 0 0 -3.6722 -1.5947 1.0790 H 0 0 0 0 0 0 -1.7353 -2.0728 1.4995 H 0 0 0 0 0 0 -0.1347 2.7989 -0.2921 H 0 0 0 0 0 0 1.6948 -0.0451 1.1404 H 0 0 0 0 0 0 2.0142 0.5570 -1.8314 H 0 0 0 0 0 0 1.1658 -1.7762 -2.0184 H 0 0 0 0 0 0 1.0823 -1.9008 -0.2701 H 0 0 0 0 0 0 3.6073 -1.3723 -1.9438 H 0 0 0 0 0 0 3.2684 -2.8101 -1.0074 H 0 0 0 0 0 0 4.0352 0.8276 -0.6557 H 0 0 0 0 0 0 3.9080 1.7300 1.5256 H 0 0 0 0 0 0 3.7843 0.2800 2.1824 H 0 0 0 0 0 0 4.7887 -1.3157 0.0948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 18 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 M END > sahh_clustered_3D_MM.sdf > ZINC03834085 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_6_3_1_22 > 4_R_9_5_3_25 > 5_S_8_6_4_26 > 6_R_7_5_2_27 > 12_S_11_16_13_31 > 13_R_9_12_14_32 > 16_S_18_17_12_37 > 21.9873 > 6.08153e-05 > 1 $$$$ ZINC03600044 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.9878 0.6120 -1.7049 C 0 0 0 0 0 0 -3.6091 0.8941 -1.5245 O 0 0 0 0 0 0 -2.9182 -0.0745 -0.7496 C 0 0 1 0 0 0 -1.4069 0.0949 -0.9269 C 0 0 0 0 0 0 -0.8060 -0.4702 0.3669 C 0 0 2 0 0 0 -1.7730 0.0794 1.4278 C 0 0 1 0 0 0 -3.1658 0.0942 0.7654 C 0 0 2 0 0 0 -3.9560 -0.9808 1.2669 O 0 0 0 0 0 0 -1.8272 -0.7283 2.5826 O 0 0 0 0 0 0 0.5933 -0.1207 0.6176 N 0 0 0 0 0 0 1.2085 -0.0539 1.8554 C 0 0 0 0 0 0 2.4839 0.2299 1.8435 N 0 0 0 0 0 0 2.7820 0.3042 0.4920 C 0 0 0 0 0 0 1.6229 0.0665 -0.2954 C 0 0 0 0 0 0 1.5750 0.0406 -1.6594 N 0 0 0 0 0 0 2.7717 0.2846 -2.2011 C 0 0 0 0 0 0 3.9312 0.5326 -1.5829 N 0 0 0 0 0 0 3.9707 0.5476 -0.2354 C 0 0 0 0 0 0 5.1438 0.7878 0.3551 N 0 0 0 0 0 0 -5.1324 -0.3404 -2.2167 H 0 0 0 0 0 0 -5.5206 0.5842 -0.7540 H 0 0 0 0 0 0 -5.4412 1.3914 -2.3176 H 0 0 0 0 0 0 -3.1769 -1.0843 -1.0760 H 0 0 0 0 0 0 -1.0494 -0.4160 -1.8210 H 0 0 0 0 0 0 -1.1558 1.1522 -1.0252 H 0 0 0 0 0 0 -0.8732 -1.5593 0.3311 H 0 0 0 0 0 0 -1.4909 1.0992 1.6974 H 0 0 0 0 0 0 -3.6634 1.0415 0.9816 H 0 0 0 0 0 0 -4.7919 -0.9602 0.8233 H 0 0 0 0 0 0 -2.6614 -1.1872 2.4677 H 0 0 0 0 0 0 0.6801 -0.2191 2.7857 H 0 0 0 0 0 0 2.8085 0.2831 -3.2821 H 0 0 0 0 0 0 5.9618 0.9496 -0.2087 H 0 0 0 0 0 0 5.1779 0.7912 1.3640 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > sahh_clustered_3D_MM.sdf > ZINC03600044 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_2_7_4_23 > 5_R_10_6_4_26 > 6_S_9_7_5_27 > 7_R_8_6_3_28 > 5.48076 > 0.000122812 > 1 $$$$ ZINC03782812 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.4904 1.3680 1.1496 C 0 0 0 0 0 0 4.4159 0.5354 0.6589 N 0 0 0 0 0 0 4.0279 -0.5203 -0.0851 C 0 0 0 0 0 0 2.6489 -0.7219 -0.3286 C 0 0 0 0 0 0 1.7843 0.2443 0.2525 C 0 0 0 0 0 0 2.1623 1.3113 1.0131 N 0 0 0 0 0 0 0.5077 -0.1476 -0.1125 N 0 0 0 0 0 0 0.6843 -1.2957 -0.8594 C 0 0 0 0 0 0 1.9219 -1.6814 -1.0210 N 0 0 0 0 0 0 -0.7479 0.5053 0.2287 C 0 0 2 0 0 0 -1.6955 -0.3866 0.9882 C 0 0 0 0 0 0 -2.9395 -0.3356 0.5091 C 0 0 0 0 0 0 -3.0554 0.5783 -0.6858 C 0 0 2 0 0 0 -1.5807 0.9246 -1.0110 C 0 0 1 0 0 0 -1.4943 2.2961 -1.3030 O 0 0 0 0 0 0 -3.7827 1.7535 -0.3472 O 0 0 0 0 0 0 -4.1508 -1.0551 1.0622 C 0 0 0 0 0 0 -4.8669 -1.6120 0.0861 F 0 0 0 0 0 0 4.9742 -1.3351 -0.5580 N 0 0 0 0 0 0 3.8669 2.1969 1.7337 H 0 0 0 0 0 0 -0.1416 -1.8481 -1.2855 H 0 0 0 0 0 0 -0.5412 1.3687 0.8643 H 0 0 0 0 0 0 -1.3778 -0.9506 1.8529 H 0 0 0 0 0 0 -3.5293 0.0690 -1.5272 H 0 0 0 0 0 0 -1.2683 0.3641 -1.8931 H 0 0 0 0 0 0 -2.2921 2.6434 -0.9057 H 0 0 0 0 0 0 -4.7066 1.5640 -0.4320 H 0 0 0 0 0 0 -3.8661 -1.8376 1.7662 H 0 0 0 0 0 0 -4.8001 -0.3466 1.5775 H 0 0 0 0 0 0 4.6908 -2.1208 -1.1243 H 0 0 0 0 0 0 5.9418 -1.1369 -0.3637 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > sahh_clustered_3D_MM.sdf > ZINC03782812 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_7_14_11_22 > 13_R_16_14_12_24 > 14_S_15_13_10_25 > -0.204509 > 8.53279e-05 > 1 $$$$ ZINC03832327 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.7513 0.7359 2.0677 C 0 0 0 0 0 0 -3.9202 0.8915 1.4377 N 0 0 0 0 0 0 -3.9908 0.6632 0.1109 C 0 0 0 0 0 0 -2.8239 0.2668 -0.5836 C 0 0 0 0 0 0 -1.6511 0.1485 0.2114 C 0 0 0 0 0 0 -1.5711 0.3741 1.5562 N 0 0 0 0 0 0 -0.6509 -0.2292 -0.6756 N 0 0 0 0 0 0 -1.2884 -0.3542 -1.8957 C 0 0 0 0 0 0 -2.5592 -0.0504 -1.9071 N 0 0 0 0 0 0 0.7529 -0.5506 -0.4278 C 0 0 2 0 0 0 1.3522 -0.0233 0.8814 C 0 0 0 0 0 0 2.8614 -0.1659 0.6679 C 0 0 1 0 0 0 3.0673 0.2052 -0.8121 C 0 0 2 0 0 0 1.6935 0.0392 -1.4923 C 0 0 1 0 0 0 1.8470 -0.8230 -2.5935 O 0 0 0 0 0 0 4.0405 -0.6505 -1.3977 O 0 0 0 0 0 0 3.7074 0.6613 1.6484 C 0 0 0 0 0 0 5.0789 0.4180 1.3983 O 0 0 0 0 0 0 -5.1724 0.8198 -0.4906 N 0 0 0 0 0 0 -2.7652 0.9295 3.1317 H 0 0 0 0 0 0 -0.7723 -0.6797 -2.7910 H 0 0 0 0 0 0 0.8403 -1.6392 -0.4215 H 0 0 0 0 0 0 1.0063 -0.5816 1.7522 H 0 0 0 0 0 0 1.0873 1.0254 1.0255 H 0 0 0 0 0 0 3.0972 -1.2234 0.8068 H 0 0 0 0 0 0 3.3985 1.2411 -0.9081 H 0 0 0 0 0 0 1.3351 1.0139 -1.8297 H 0 0 0 0 0 0 2.7681 -1.0831 -2.5038 H 0 0 0 0 0 0 4.8132 -0.5873 -0.8447 H 0 0 0 0 0 0 3.4970 1.7274 1.5482 H 0 0 0 0 0 0 3.4744 0.3795 2.6765 H 0 0 0 0 0 0 5.5943 0.8531 2.0641 H 0 0 0 0 0 0 -5.2293 0.6410 -1.4826 H 0 0 0 0 0 0 -5.9753 1.0956 0.0500 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > sahh_clustered_3D_MM.sdf > ZINC03832327 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_7_14_11_22 > 12_R_13_17_11_25 > 13_R_16_14_12_26 > 14_S_15_13_10_27 > 2.70615 > 8.34512e-05 > 1 $$$$ ZINC03832328 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.3401 -1.3066 1.3054 C 0 0 0 0 0 0 -4.3139 -0.6317 0.6829 N 0 0 0 0 0 0 -3.9879 0.3330 -0.2013 C 0 0 0 0 0 0 -2.6224 0.6079 -0.4497 C 0 0 0 0 0 0 -1.7022 -0.1888 0.2832 C 0 0 0 0 0 0 -2.0174 -1.1627 1.1840 N 0 0 0 0 0 0 -0.4509 0.2505 -0.1127 N 0 0 0 0 0 0 -0.6943 1.2511 -1.0324 C 0 0 0 0 0 0 -1.9534 1.5074 -1.2697 N 0 0 0 0 0 0 0.8405 -0.2605 0.3217 C 0 0 2 0 0 0 1.8627 0.8138 0.5908 C 0 0 0 0 0 0 3.0574 0.5282 0.0658 C 0 0 0 0 0 0 3.0458 -0.7865 -0.6797 C 0 0 2 0 0 0 1.5370 -1.1232 -0.7597 C 0 0 1 0 0 0 1.3627 -2.5072 -0.5873 O 0 0 0 0 0 0 3.7325 -1.7969 0.0535 O 0 0 0 0 0 0 4.3224 1.3631 0.1586 C 0 0 0 0 0 0 4.0699 2.6235 0.7517 O 0 0 0 0 0 0 -4.9808 0.9901 -0.8057 N 0 0 0 0 0 0 -3.6662 -2.0699 1.9987 H 0 0 0 0 0 0 0.0992 1.7934 -1.5277 H 0 0 0 0 0 0 0.7098 -0.8215 1.2492 H 0 0 0 0 0 0 1.6394 1.6897 1.1825 H 0 0 0 0 0 0 3.4729 -0.6820 -1.6785 H 0 0 0 0 0 0 1.1645 -0.8475 -1.7479 H 0 0 0 0 0 0 2.1296 -2.7577 -0.0767 H 0 0 0 0 0 0 4.6565 -1.7474 -0.1423 H 0 0 0 0 0 0 5.0608 0.8195 0.7497 H 0 0 0 0 0 0 4.7384 1.5099 -0.8389 H 0 0 0 0 0 0 4.8927 3.0334 0.9775 H 0 0 0 0 0 0 -4.7426 1.7109 -1.4705 H 0 0 0 0 0 0 -5.9352 0.7489 -0.5956 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > sahh_clustered_3D_MM.sdf > ZINC03832328 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_7_14_11_22 > 13_R_16_14_12_24 > 14_S_15_13_10_25 > 6.62518 > 9.07036e-05 > 1 $$$$ ZINC03832334 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.4103 1.2189 1.4156 C 0 0 0 0 0 0 4.3374 0.5234 0.7440 N 0 0 0 0 0 0 3.9460 -0.3791 -0.1760 C 0 0 0 0 0 0 2.5660 -0.5644 -0.4073 C 0 0 0 0 0 0 1.7146 0.2394 0.3740 C 0 0 0 0 0 0 2.0802 1.1536 1.3179 N 0 0 0 0 0 0 0.4702 -0.1639 -0.0707 N 0 0 0 0 0 0 0.5704 -1.1274 -1.0386 N 0 0 0 0 0 0 1.8289 -1.3807 -1.2507 N 0 0 0 0 0 0 -0.8353 0.3318 0.3337 C 0 0 2 0 0 0 -1.8361 -0.7505 0.6525 C 0 0 0 0 0 0 -3.0265 -0.5328 0.0884 C 0 0 0 0 0 0 -3.0338 0.7284 -0.7446 C 0 0 2 0 0 0 -1.5395 1.1345 -0.7869 C 0 0 1 0 0 0 -1.4418 2.5281 -0.6156 O 0 0 0 0 0 0 -3.8000 1.7556 -0.1192 O 0 0 0 0 0 0 -4.2682 -1.4005 0.2046 C 0 0 0 0 0 0 -4.0283 -2.5516 0.9931 O 0 0 0 0 0 0 4.9091 -1.0503 -0.8183 N 0 0 0 0 0 0 3.7914 1.9251 2.1393 H 0 0 0 0 0 0 -0.7146 0.9397 1.2320 H 0 0 0 0 0 0 -1.5978 -1.5874 1.2923 H 0 0 0 0 0 0 -3.4096 0.5309 -1.7502 H 0 0 0 0 0 0 -1.1271 0.8695 -1.7625 H 0 0 0 0 0 0 -2.2907 2.7487 -0.2325 H 0 0 0 0 0 0 -4.7193 1.5868 -0.2654 H 0 0 0 0 0 0 -4.5898 -1.7039 -0.7925 H 0 0 0 0 0 0 -5.0736 -0.8156 0.6505 H 0 0 0 0 0 0 -4.8236 -3.0606 1.0555 H 0 0 0 0 0 0 4.6770 -1.7156 -1.5419 H 0 0 0 0 0 0 5.8819 -0.8543 -0.6431 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > sahh_clustered_3D_MM.sdf > ZINC03832334 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_7_14_11_21 > 13_R_16_14_12_23 > 14_S_15_13_10_24 > -9.00801 > 0.000106536 > 1 $$$$ ZINC03834078 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.2838 1.3245 -1.0542 C 0 0 0 0 0 0 -3.5633 0.6571 -1.6268 C 0 0 0 0 0 0 -3.8408 -0.7587 0.3851 C 0 0 2 0 0 0 -2.5784 -0.0870 0.9434 C 0 0 2 0 0 0 -1.6267 0.2642 -0.1765 C 0 0 2 0 0 0 -0.4194 0.5359 0.5661 N 0 0 0 0 0 0 -0.5516 -0.3930 1.5979 C 0 0 0 0 0 0 -1.7398 -0.8510 1.8320 N 0 0 0 0 0 0 0.8199 0.8440 -0.1438 C 0 0 2 0 0 0 1.5339 -0.3733 -0.6813 C 0 0 0 0 0 0 2.7265 -0.5688 -0.1142 C 0 0 0 0 0 0 3.0191 0.4635 0.9465 C 0 0 2 0 0 0 1.8906 1.5157 0.7587 C 0 0 1 0 0 0 2.4392 2.6212 0.0518 O 0 0 0 0 0 0 4.2814 1.0730 0.7698 O 0 0 0 0 0 0 3.7079 -1.6917 -0.3979 C 0 0 0 0 0 0 3.2090 -2.5826 -1.3802 O 0 0 0 0 0 0 -3.5306 -2.0130 -0.2571 N 0 0 0 0 0 0 -4.4657 0.1493 -0.5775 N 0 0 1 0 0 0 -2.5240 2.2225 -0.4840 H 0 0 0 0 0 0 -1.6214 1.6226 -1.8668 H 0 0 0 0 0 0 -4.1086 1.3639 -2.2531 H 0 0 0 0 0 0 -3.2848 -0.1757 -2.2754 H 0 0 0 0 0 0 -4.5399 -0.9546 1.2005 H 0 0 0 0 0 0 -2.8925 0.8189 1.4712 H 0 0 0 0 0 0 -1.4344 -0.6130 -0.8001 H 0 0 0 0 0 0 0.3513 -0.7015 2.1276 H 0 0 0 0 0 0 0.5695 1.4961 -0.9811 H 0 0 0 0 0 0 1.1063 -1.0029 -1.4485 H 0 0 0 0 0 0 2.9601 -0.0095 1.9281 H 0 0 0 0 0 0 1.4904 1.8675 1.7117 H 0 0 0 0 0 0 2.7288 2.3007 -0.7930 H 0 0 0 0 0 0 4.0825 2.0038 0.6960 H 0 0 0 0 0 0 4.6528 -1.2621 -0.7342 H 0 0 0 0 0 0 3.9068 -2.2364 0.5258 H 0 0 0 0 0 0 3.8678 -3.2377 -1.5604 H 0 0 0 0 0 0 -2.9727 -2.5382 0.4054 H 0 0 0 0 0 0 -4.3840 -2.5320 -0.3966 H 0 0 0 0 0 0 -4.8373 0.9399 -0.0674 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 19 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 3 19 1 0 0 0 3 24 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 M END > sahh_clustered_3D_MM.sdf > ZINC03834078 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_19_18_4_24 > 4_S_8_3_5_25 > 5_R_6_4_1_26 > 9_R_6_13_10_28 > 12_R_15_13_11_30 > 13_S_14_12_9_31 > 28.5765 > 8.43028e-05 > 1 $$$$ ZINC03834077 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.2527 0.9877 1.5444 C 0 0 0 0 0 0 3.5819 1.6895 1.1446 C 0 0 0 0 0 0 4.0224 0.0472 -0.6054 C 0 0 2 0 0 0 2.8156 -0.7400 -0.0936 C 0 0 1 0 0 0 1.7520 0.2490 0.3036 C 0 0 1 0 0 0 0.5885 -0.6039 0.3602 N 0 0 0 0 0 0 0.8882 -1.5076 -0.6576 C 0 0 0 0 0 0 2.1262 -1.5964 -1.0241 N 0 0 0 0 0 0 -0.7191 0.0020 0.5992 C 0 0 2 0 0 0 -1.8079 -1.0090 1.0016 C 0 0 0 0 0 0 -3.1164 -0.3679 0.5338 C 0 0 1 0 0 0 -2.7228 0.2754 -0.8030 C 0 0 2 0 0 0 -1.2863 0.7934 -0.6008 C 0 0 1 0 0 0 -1.4321 2.1481 -0.2507 O 0 0 0 0 0 0 -3.6238 1.3243 -1.1290 O 0 0 0 0 0 0 -4.2905 -1.3583 0.4374 C 0 0 0 0 0 0 -5.4511 -0.6771 -0.0028 O 0 0 0 0 0 0 5.0257 -0.8807 -1.0435 N 0 0 0 0 0 0 4.5614 0.7664 0.5410 N 0 0 1 0 0 0 1.5214 1.7240 1.8793 H 0 0 0 0 0 0 2.4171 0.2963 2.3719 H 0 0 0 0 0 0 4.0305 2.1617 2.0197 H 0 0 0 0 0 0 3.3724 2.4905 0.4333 H 0 0 0 0 0 0 3.7542 0.7271 -1.4172 H 0 0 0 0 0 0 3.1186 -1.3456 0.7674 H 0 0 0 0 0 0 1.5984 0.9807 -0.4941 H 0 0 0 0 0 0 0.0651 -2.0660 -1.1065 H 0 0 0 0 0 0 -0.6012 0.6909 1.4372 H 0 0 0 0 0 0 -1.8021 -1.2092 2.0734 H 0 0 0 0 0 0 -1.6693 -1.9620 0.4910 H 0 0 0 0 0 0 -3.3682 0.4212 1.2460 H 0 0 0 0 0 0 -2.7328 -0.4798 -1.5914 H 0 0 0 0 0 0 -0.7010 0.7108 -1.5181 H 0 0 0 0 0 0 -2.3222 2.3343 -0.5598 H 0 0 0 0 0 0 -4.4978 0.9726 -0.9689 H 0 0 0 0 0 0 -4.4860 -1.8045 1.4138 H 0 0 0 0 0 0 -4.0631 -2.1729 -0.2522 H 0 0 0 0 0 0 -6.1939 -1.2638 0.0558 H 0 0 0 0 0 0 5.2308 -1.4872 -0.2637 H 0 0 0 0 0 0 4.5492 -1.4812 -1.7067 H 0 0 0 0 0 0 5.3812 1.2798 0.2423 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 19 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 3 19 1 0 0 0 3 24 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 M END > sahh_clustered_3D_MM.sdf > ZINC03834077 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_19_18_4_24 > 4_R_8_3_5_25 > 5_S_6_4_1_26 > 9_R_6_13_10_28 > 11_R_12_16_10_31 > 12_R_15_13_11_32 > 13_S_14_12_9_33 > 24.5107 > 7.78101e-05 > 1 $$$$ ZINC03834082 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.6008 -0.3237 1.8468 C 0 0 0 0 0 0 3.9880 0.3660 1.7851 C 0 0 0 0 0 0 4.3437 -0.3771 -0.5696 C 0 0 1 0 0 0 2.9530 -1.0203 -0.4906 C 0 0 1 0 0 0 2.0476 -0.2393 0.4316 C 0 0 1 0 0 0 0.7615 -0.7958 0.0860 N 0 0 0 0 0 0 0.9479 -1.0192 -1.2768 C 0 0 0 0 0 0 2.1697 -1.0781 -1.7021 N 0 0 0 0 0 0 -0.4512 -0.2642 0.7027 C 0 0 2 0 0 0 -1.6800 -1.0888 0.4081 C 0 0 0 0 0 0 -2.6243 -0.4036 -0.2378 C 0 0 0 0 0 0 -2.1886 1.0088 -0.5499 C 0 0 2 0 0 0 -0.8400 1.1573 0.2115 C 0 0 1 0 0 0 -1.1333 1.9659 1.3262 O 0 0 0 0 0 0 -3.1495 1.9690 -0.1211 O 0 0 0 0 0 0 -3.9693 -0.9392 -0.6912 C 0 0 0 0 0 0 -5.1063 -0.5987 0.2824 C 0 0 0 0 0 0 -6.3121 -1.1168 -0.2358 O 0 0 0 0 0 0 4.2660 0.9074 -1.2197 N 0 0 0 0 0 0 4.8862 -0.2337 0.7822 N 0 0 1 0 0 0 1.9509 0.1974 2.5503 H 0 0 0 0 0 0 2.6879 -1.3577 2.1824 H 0 0 0 0 0 0 3.8614 1.4239 1.5474 H 0 0 0 0 0 0 4.4689 0.3233 2.7628 H 0 0 0 0 0 0 5.0021 -1.0207 -1.1564 H 0 0 0 0 0 0 3.0863 -2.0396 -0.1138 H 0 0 0 0 0 0 2.0391 0.8156 0.1465 H 0 0 0 0 0 0 0.0613 -1.1014 -1.9081 H 0 0 0 0 0 0 -0.3011 -0.2615 1.7831 H 0 0 0 0 0 0 -1.7599 -2.1203 0.7181 H 0 0 0 0 0 0 -2.0271 1.0959 -1.6260 H 0 0 0 0 0 0 -0.0764 1.6452 -0.3963 H 0 0 0 0 0 0 -2.0212 2.2688 1.1205 H 0 0 0 0 0 0 -3.8585 1.9784 -0.7497 H 0 0 0 0 0 0 -3.8968 -2.0234 -0.7885 H 0 0 0 0 0 0 -4.1858 -0.5551 -1.6886 H 0 0 0 0 0 0 -5.2130 0.4770 0.4213 H 0 0 0 0 0 0 -4.9125 -1.0347 1.2639 H 0 0 0 0 0 0 -7.0089 -0.9593 0.3855 H 0 0 0 0 0 0 5.0689 1.0220 -1.8199 H 0 0 0 0 0 0 3.4835 0.7980 -1.8576 H 0 0 0 0 0 0 5.7601 0.2723 0.7566 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 20 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 3 20 1 0 0 0 3 25 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 M END > sahh_clustered_3D_MM.sdf > ZINC03834082 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_20_19_4_25 > 4_R_8_3_5_26 > 5_S_6_4_1_27 > 9_R_6_13_10_29 > 12_R_15_13_11_31 > 13_S_14_12_9_32 > 23.727 > 0.000119782 > 1 $$$$ ZINC03834081 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.5307 -1.0515 -1.3331 C 0 0 0 0 0 0 2.1430 -1.3743 -0.7030 C 0 0 1 0 0 0 1.4891 -0.0302 -0.3850 C 0 0 2 0 0 0 2.3961 0.6846 0.5879 C 0 0 1 0 0 0 3.6692 1.0879 -0.1568 C 0 0 1 0 0 0 4.5198 1.7919 0.7596 N 0 0 0 0 0 0 1.5760 1.7392 1.1523 N 0 0 0 0 0 0 0.3611 1.2901 1.1055 C 0 0 0 0 0 0 0.2391 0.0676 0.3637 N 0 0 0 0 0 0 -1.0387 -0.6144 0.0070 C 0 0 1 0 0 0 -1.7687 -1.1178 1.2625 C 0 0 1 0 0 0 -3.0798 -0.3310 1.2395 C 0 0 1 0 0 0 -3.2053 0.0868 -0.2333 C 0 0 2 0 0 0 -1.8590 0.3261 -0.6133 O 0 0 0 0 0 0 -3.9990 1.3807 -0.4574 C 0 0 0 0 0 0 -4.1975 1.5552 -1.8425 O 0 0 0 0 0 0 -4.1590 -1.1542 1.6831 O 0 0 0 0 0 0 -2.0980 -2.4846 1.1711 O 0 0 0 0 0 0 1.4087 -2.0506 -1.5840 F 0 0 0 0 0 0 4.3599 -0.1445 -0.5146 N 0 0 1 0 0 0 3.3837 -0.5867 -2.3094 H 0 0 0 0 0 0 4.0824 -1.9746 -1.5145 H 0 0 0 0 0 0 2.2390 -2.0006 0.1852 H 0 0 0 0 0 0 1.3758 0.5491 -1.3035 H 0 0 0 0 0 0 2.6731 0.0155 1.4097 H 0 0 0 0 0 0 3.4481 1.7023 -1.0327 H 0 0 0 0 0 0 5.1922 2.3320 0.2344 H 0 0 0 0 0 0 3.9211 2.4640 1.2285 H 0 0 0 0 0 0 -0.5376 1.7443 1.5261 H 0 0 0 0 0 0 -0.7608 -1.4173 -0.6769 H 0 0 0 0 0 0 -1.1959 -0.9388 2.1741 H 0 0 0 0 0 0 -2.9842 0.5532 1.8727 H 0 0 0 0 0 0 -3.6055 -0.7398 -0.8251 H 0 0 0 0 0 0 -4.9754 1.3222 0.0246 H 0 0 0 0 0 0 -3.4766 2.2423 -0.0393 H 0 0 0 0 0 0 -3.3500 1.4908 -2.2631 H 0 0 0 0 0 0 -4.9700 -0.6705 1.6076 H 0 0 0 0 0 0 -3.0201 -2.4927 1.4309 H 0 0 0 0 0 0 4.6368 -0.6043 0.3424 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 23 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 20 39 1 0 0 0 M END > sahh_clustered_3D_MM.sdf > ZINC03834081 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_19_3_1_23 > 3_S_9_2_4_24 > 4_S_7_5_3_25 > 5_S_20_6_4_26 > 10_R_14_9_11_30 > 11_R_18_10_12_31 > 12_R_17_11_13_32 > 13_R_14_12_15_33 > 43.4973 > 7.97495e-05 > 1 $$$$ ZINC03834080 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.6290 -1.3865 -0.5355 C 0 0 0 0 0 0 2.2155 -1.3986 0.1217 C 0 0 1 0 0 0 1.5293 -0.0789 -0.2607 C 0 0 2 0 0 0 2.4204 1.0308 0.2542 C 0 0 1 0 0 0 3.7043 1.0477 -0.5729 C 0 0 1 0 0 0 4.5174 2.1481 -0.1414 N 0 0 0 0 0 0 1.5961 2.2212 0.2410 N 0 0 0 0 0 0 0.3844 1.7949 0.4059 C 0 0 0 0 0 0 0.2696 0.3651 0.3439 N 0 0 0 0 0 0 -1.0224 -0.3848 0.3432 C 0 0 1 0 0 0 -1.7754 -0.2038 1.6703 C 0 0 1 0 0 0 -3.0932 0.4392 1.2319 C 0 0 1 0 0 0 -3.1776 0.0889 -0.2620 C 0 0 2 0 0 0 -1.8182 0.1507 -0.6654 O 0 0 0 0 0 0 -3.9934 1.0902 -1.0989 C 0 0 0 0 0 0 -4.4065 0.4890 -2.3096 O 0 0 0 0 0 0 -4.1804 -0.0895 1.9932 O 0 0 0 0 0 0 -2.0907 -1.4364 2.2756 O 0 0 0 0 0 0 1.3227 -2.8055 -0.5099 Cl 0 0 0 0 0 0 4.4163 -0.1762 -0.2350 N 0 0 2 0 0 0 4.1921 -2.2651 -0.2181 H 0 0 0 0 0 0 3.5237 -1.4631 -1.6191 H 0 0 0 0 0 0 2.2888 -1.5119 1.2045 H 0 0 0 0 0 0 1.4242 -0.0168 -1.3456 H 0 0 0 0 0 0 2.6888 0.8385 1.2990 H 0 0 0 0 0 0 3.5034 1.1203 -1.6444 H 0 0 0 0 0 0 3.9160 2.9611 -0.2185 H 0 0 0 0 0 0 4.6671 2.0477 0.8515 H 0 0 0 0 0 0 -0.5194 2.3895 0.5486 H 0 0 0 0 0 0 -0.7715 -1.4233 0.1374 H 0 0 0 0 0 0 -1.2274 0.4232 2.3755 H 0 0 0 0 0 0 -3.0280 1.5218 1.3559 H 0 0 0 0 0 0 -3.5455 -0.9324 -0.3842 H 0 0 0 0 0 0 -4.8900 1.3956 -0.5586 H 0 0 0 0 0 0 -3.4125 1.9920 -1.2980 H 0 0 0 0 0 0 -4.6875 1.1608 -2.9128 H 0 0 0 0 0 0 -4.9962 0.2022 1.6107 H 0 0 0 0 0 0 -3.0237 -1.3370 2.4691 H 0 0 0 0 0 0 5.2884 -0.1954 -0.7492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 23 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 20 39 1 0 0 0 M END > sahh_clustered_3D_MM.sdf > ZINC03834080 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_19_3_1_23 > 3_S_9_2_4_24 > 4_S_7_5_3_25 > 5_S_20_6_4_26 > 10_R_14_9_11_30 > 11_R_18_10_12_31 > 12_R_17_11_13_32 > 13_R_14_12_15_33 > 45.1856 > 7.99057e-05 > 1 $$$$ ZINC04628821 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.6005 1.4693 0.5064 C 0 0 0 0 0 0 -4.4024 0.4026 0.6053 N 0 0 0 0 0 0 -3.9222 -0.8161 0.2831 C 0 0 0 0 0 0 -2.5790 -0.9335 -0.1477 C 0 0 0 0 0 0 -1.8454 0.2810 -0.1951 C 0 0 0 0 0 0 -2.3209 1.5170 0.1220 N 0 0 0 0 0 0 -0.5787 -0.0611 -0.6163 N 0 0 0 0 0 0 -0.6396 -1.4224 -0.8445 C 0 0 0 0 0 0 -1.7807 -1.9929 -0.5570 N 0 0 0 0 0 0 0.5545 0.8874 -0.8623 C 0 0 1 0 0 0 0.9068 1.6901 0.4134 C 0 0 1 0 0 0 2.2500 1.0964 0.8565 C 0 0 1 0 0 0 2.3623 -0.1974 0.0369 C 0 0 1 0 0 0 1.6849 0.1233 -1.1696 O 0 0 0 0 0 0 3.7818 -0.6649 -0.2304 C 0 0 0 0 0 0 4.3268 -1.7869 0.2640 C 0 0 0 0 0 0 3.6510 -2.6138 1.0783 F 0 0 0 0 0 0 3.3277 2.0001 0.5806 O 0 0 0 0 0 0 1.1212 3.0638 0.1648 O 0 0 0 0 0 0 -4.7457 -1.8624 0.3835 N 0 0 0 0 0 0 -4.0456 2.4181 0.7738 H 0 0 0 0 0 0 0.1982 -1.9882 -1.2320 H 0 0 0 0 0 0 0.2127 1.4985 -1.6996 H 0 0 0 0 0 0 0.1403 1.5627 1.1781 H 0 0 0 0 0 0 2.2479 0.8774 1.9257 H 0 0 0 0 0 0 1.8068 -0.9866 0.5469 H 0 0 0 0 0 0 4.3724 -0.0350 -0.8799 H 0 0 0 0 0 0 5.3298 -2.1442 0.0779 H 0 0 0 0 0 0 4.1360 1.5746 0.8297 H 0 0 0 0 0 0 2.0785 3.1151 0.1584 H 0 0 0 0 0 0 -5.6950 -1.7214 0.6865 H 0 0 0 0 0 0 -4.3908 -2.7734 0.1328 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > sahh_clustered_3D_MM.sdf > ZINC04628821 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_14_7_11_23 > 11_R_19_10_12_24 > 12_R_18_11_13_25 > 13_S_14_12_15_26 > 10.435 > 0.000101225 > 1 $$$$ ZINC03832338 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.7467 -1.3368 0.2732 C 0 0 0 0 0 0 -4.4738 -0.3140 -0.1921 N 0 0 0 0 0 0 -3.8743 0.8722 -0.4235 C 0 0 0 0 0 0 -2.4879 1.0016 -0.1689 C 0 0 0 0 0 0 -1.8484 -0.1670 0.3204 C 0 0 0 0 0 0 -2.4406 -1.3697 0.5586 N 0 0 0 0 0 0 -0.5251 0.1713 0.4866 N 0 0 0 0 0 0 -0.4485 1.5004 0.1218 C 0 0 0 0 0 0 -1.5691 2.0364 -0.2880 N 0 0 0 0 0 0 0.5428 -0.7393 0.9915 C 0 0 1 0 0 0 0.8429 -1.8193 -0.0661 C 0 0 1 0 0 0 2.0687 -1.2626 -0.7683 C 0 0 1 0 0 0 2.7661 -0.5054 0.3655 C 0 0 2 0 0 0 1.7024 0.0370 1.1417 O 0 0 0 0 0 0 3.7277 0.5567 -0.1291 C 0 0 0 0 0 0 3.6899 1.8501 0.2237 C 0 0 0 0 0 0 4.5721 2.7388 -0.2599 F 0 0 0 0 0 0 2.8644 -2.3171 -1.3053 O 0 0 0 0 0 0 1.2017 -3.0652 0.4967 O 0 0 0 0 0 0 -4.6240 1.8757 -0.8862 N 0 0 0 0 0 0 -4.2875 -2.2588 0.4393 H 0 0 0 0 0 0 0.4711 2.0680 0.1663 H 0 0 0 0 0 0 0.1525 -1.1279 1.9344 H 0 0 0 0 0 0 0.0044 -1.9679 -0.7484 H 0 0 0 0 0 0 1.7545 -0.5703 -1.5524 H 0 0 0 0 0 0 3.3119 -1.2072 0.9991 H 0 0 0 0 0 0 4.4963 0.2265 -0.8118 H 0 0 0 0 0 0 2.9866 2.3113 0.9024 H 0 0 0 0 0 0 3.5919 -1.9368 -1.7770 H 0 0 0 0 0 0 1.8844 -3.3777 -0.0931 H 0 0 0 0 0 0 -4.1794 2.7665 -1.0514 H 0 0 0 0 0 0 -5.6076 1.7306 -1.0429 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > sahh_clustered_3D_MM.sdf > ZINC03832338 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_14_7_11_23 > 11_R_19_10_12_24 > 12_R_18_11_13_25 > 13_R_14_12_15_26 > 11.8862 > 0.000110589 > 1 $$$$ ZINC03832336 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.7576 -1.3551 -0.4511 C 0 0 0 0 0 0 -4.5360 -0.2750 -0.5852 N 0 0 0 0 0 0 -4.0271 0.9435 -0.3112 C 0 0 0 0 0 0 -2.6785 1.0469 0.1066 C 0 0 0 0 0 0 -1.9708 -0.1810 0.1940 C 0 0 0 0 0 0 -2.4765 -1.4166 -0.0739 N 0 0 0 0 0 0 -0.6930 0.1496 0.5923 N 0 0 0 0 0 0 -0.7268 1.5178 0.7793 C 0 0 0 0 0 0 -1.8551 2.1029 0.4726 N 0 0 0 0 0 0 0.4272 -0.8068 0.8695 C 0 0 1 0 0 0 0.7203 -1.7145 -0.3511 C 0 0 1 0 0 0 2.0664 -1.1963 -0.8718 C 0 0 1 0 0 0 2.2190 0.1641 -0.1767 C 0 0 1 0 0 0 1.5822 -0.0442 1.0749 O 0 0 0 0 0 0 3.6498 0.6385 -0.0080 C 0 0 0 0 0 0 4.1550 1.7445 -0.5736 C 0 0 0 0 0 0 5.4330 2.1101 -0.3874 F 0 0 0 0 0 0 3.1283 -2.0939 -0.5265 O 0 0 0 0 0 0 0.9026 -3.0714 -0.0052 O 0 0 0 0 0 0 -4.8287 2.0032 -0.4442 N 0 0 0 0 0 0 -4.2258 -2.3032 -0.6789 H 0 0 0 0 0 0 0.1225 2.0772 1.1504 H 0 0 0 0 0 0 0.1049 -1.3430 1.7640 H 0 0 0 0 0 0 -0.0600 -1.6204 -1.1061 H 0 0 0 0 0 0 2.0508 -1.0802 -1.9569 H 0 0 0 0 0 0 1.6551 0.9151 -0.7340 H 0 0 0 0 0 0 4.2859 0.0336 0.6222 H 0 0 0 0 0 0 3.6307 2.4399 -1.2136 H 0 0 0 0 0 0 3.9497 -1.6890 -0.7695 H 0 0 0 0 0 0 1.8583 -3.1488 -0.0041 H 0 0 0 0 0 0 -5.7843 1.8706 -0.7310 H 0 0 0 0 0 0 -4.4559 2.9144 -0.2224 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > sahh_clustered_3D_MM.sdf > ZINC03832336 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_14_7_11_23 > 11_R_19_10_12_24 > 12_R_18_11_13_25 > 13_S_14_12_15_26 > 10.9736 > 0.000116552 > 1 $$$$ ZINC03826694 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.6897 -0.7473 -1.7379 C 0 0 0 0 0 0 4.6796 -0.1616 -1.0540 N 0 0 0 0 0 0 4.3902 0.5278 0.0683 C 0 0 0 0 0 0 3.0443 0.6149 0.4957 C 0 0 0 0 0 0 2.1032 -0.0584 -0.3287 C 0 0 0 0 0 0 2.3809 -0.7527 -1.4691 N 0 0 0 0 0 0 0.8756 0.1601 0.2726 N 0 0 0 0 0 0 1.1519 0.9310 1.3844 C 0 0 0 0 0 0 2.4102 1.2310 1.5668 N 0 0 0 0 0 0 -0.4230 -0.3260 -0.1700 C 0 0 2 0 0 0 -1.4561 0.7612 -0.3181 C 0 0 0 0 0 0 -2.6348 0.4210 0.2073 C 0 0 0 0 0 0 -2.5961 -0.9453 0.8517 C 0 0 2 0 0 0 -1.0873 -1.2959 0.8399 C 0 0 1 0 0 0 -0.9318 -2.6520 0.5056 O 0 0 0 0 0 0 -3.3287 -1.8918 0.0835 O 0 0 0 0 0 0 -3.8961 1.2635 0.2056 C 0 0 0 0 0 0 -4.9225 0.8032 -0.8378 C 0 0 0 0 0 0 -6.0497 1.6489 -0.7642 O 0 0 0 0 0 0 5.3987 1.1032 0.7277 N 0 0 0 0 0 0 3.9884 -1.2880 -2.6257 H 0 0 0 0 0 0 0.3837 1.2702 2.0651 H 0 0 0 0 0 0 -0.3143 -0.7990 -1.1480 H 0 0 0 0 0 0 -1.2467 1.6822 -0.8423 H 0 0 0 0 0 0 -2.9768 -0.9109 1.8741 H 0 0 0 0 0 0 -0.6787 -1.1381 1.8393 H 0 0 0 0 0 0 -1.7358 -2.8474 0.0283 H 0 0 0 0 0 0 -4.2093 -1.9358 0.4280 H 0 0 0 0 0 0 -4.3325 1.2481 1.2050 H 0 0 0 0 0 0 -3.6224 2.3002 0.0043 H 0 0 0 0 0 0 -4.4953 0.8472 -1.8411 H 0 0 0 0 0 0 -5.2398 -0.2244 -0.6620 H 0 0 0 0 0 0 -6.6575 1.4158 -1.4517 H 0 0 0 0 0 0 5.1895 1.6141 1.5724 H 0 0 0 0 0 0 6.3390 1.0009 0.3831 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > sahh_clustered_3D_MM.sdf > ZINC03826694 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_7_14_11_23 > 13_R_16_14_12_25 > 14_S_15_13_10_26 > 1.31156 > 7.04233e-05 > 1 $$$$ ZINC03802230 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.9723 0.2270 1.4166 C 0 0 0 0 0 0 3.9198 1.0988 0.7215 C 0 0 2 0 0 0 2.7049 0.3087 0.2612 C 0 0 0 0 0 0 1.4776 0.3956 0.7779 C 0 0 0 0 0 0 0.4907 -0.5046 0.0829 C 0 0 2 0 0 0 1.2612 -0.9374 -1.1902 C 0 0 1 0 0 0 2.7561 -0.6550 -0.9071 C 0 0 2 0 0 0 3.4138 -1.8691 -0.5545 O 0 0 0 0 0 0 1.1004 -2.2971 -1.5064 O 0 0 0 0 0 0 -0.7803 0.1461 -0.2014 N 0 0 0 0 0 0 -0.9975 1.2687 -0.9760 C 0 0 0 0 0 0 -2.2402 1.6615 -1.0680 N 0 0 0 0 0 0 -2.9262 0.7354 -0.2933 C 0 0 0 0 0 0 -2.0321 -0.2174 0.2647 C 0 0 0 0 0 0 -2.3663 -1.2507 1.0897 N 0 0 0 0 0 0 -3.6825 -1.2882 1.3174 C 0 0 0 0 0 0 -4.6325 -0.4649 0.8586 N 0 0 0 0 0 0 -4.2872 0.5577 0.0501 C 0 0 0 0 0 0 -5.2565 1.3643 -0.3889 N 0 0 0 0 0 0 4.5213 1.7485 -0.3780 O 0 0 0 0 0 0 5.4141 -0.4991 0.7347 H 0 0 0 0 0 0 5.7837 0.8324 1.8214 H 0 0 0 0 0 0 4.5318 -0.3256 2.2477 H 0 0 0 0 0 0 3.5776 1.8616 1.4233 H 0 0 0 0 0 0 1.1946 1.0144 1.6161 H 0 0 0 0 0 0 0.3177 -1.3598 0.7392 H 0 0 0 0 0 0 0.9480 -0.3440 -2.0501 H 0 0 0 0 0 0 3.2376 -0.1993 -1.7742 H 0 0 0 0 0 0 4.3456 -1.7026 -0.5692 H 0 0 0 0 0 0 1.8868 -2.6891 -1.1285 H 0 0 0 0 0 0 -0.1975 1.7972 -1.4759 H 0 0 0 0 0 0 -4.0252 -2.0904 1.9567 H 0 0 0 0 0 0 -5.0053 2.1235 -1.0044 H 0 0 0 0 0 0 -6.2106 1.1830 -0.1241 H 0 0 0 0 0 0 5.1097 2.4178 -0.0580 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 24 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > sahh_clustered_3D_MM.sdf > ZINC03802230 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_20_3_1_24 > 5_R_10_6_4_26 > 6_S_9_7_5_27 > 7_R_8_6_3_28 > 2.82687 > 8.04024e-05 > 1 $$$$ ZINC03832330 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.6075 -0.3766 -1.6467 C 0 0 0 0 0 0 -4.7177 0.3357 -1.2092 C 0 0 0 0 0 0 -3.6639 1.2009 -0.6556 C 0 0 2 0 0 0 -2.4635 0.4124 -0.1559 C 0 0 0 0 0 0 -1.2578 0.3810 -0.7278 C 0 0 0 0 0 0 -0.2743 -0.4631 0.0392 C 0 0 2 0 0 0 -1.0007 -0.6896 1.3890 C 0 0 1 0 0 0 -2.4963 -0.3897 1.1296 C 0 0 2 0 0 0 -3.2062 -1.6149 0.9614 O 0 0 0 0 0 0 -0.8724 -1.9989 1.8830 O 0 0 0 0 0 0 1.0309 0.1641 0.1868 N 0 0 0 0 0 0 1.3156 1.3902 0.7549 C 0 0 0 0 0 0 2.5772 1.7301 0.7644 N 0 0 0 0 0 0 3.2036 0.6512 0.1544 C 0 0 0 0 0 0 2.2550 -0.3378 -0.2205 C 0 0 0 0 0 0 2.5243 -1.5143 -0.8556 N 0 0 0 0 0 0 3.8328 -1.6566 -1.0863 C 0 0 0 0 0 0 4.8292 -0.8148 -0.7877 N 0 0 0 0 0 0 4.5480 0.3487 -0.1664 C 0 0 0 0 0 0 5.5625 1.1696 0.1159 N 0 0 0 0 0 0 -4.1778 2.0203 0.3710 O 0 0 0 0 0 0 -6.3763 -1.0038 -2.0406 H 0 0 0 0 0 0 -3.3435 1.8465 -1.4749 H 0 0 0 0 0 0 -0.9892 0.8806 -1.6465 H 0 0 0 0 0 0 -0.1628 -1.4032 -0.5046 H 0 0 0 0 0 0 -0.6287 0.0036 2.1447 H 0 0 0 0 0 0 -2.9253 0.1916 1.9479 H 0 0 0 0 0 0 -4.1250 -1.4086 0.8676 H 0 0 0 0 0 0 -1.6881 -2.4070 1.5952 H 0 0 0 0 0 0 0.5507 2.0350 1.1656 H 0 0 0 0 0 0 4.1250 -2.5738 -1.5793 H 0 0 0 0 0 0 5.3585 2.0366 0.5904 H 0 0 0 0 0 0 6.5017 0.8986 -0.1239 H 0 0 0 0 0 0 -5.1230 2.0025 0.3204 H 0 0 0 0 0 0 1 2 3 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 23 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M END > sahh_clustered_3D_MM.sdf > ZINC03832330 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_21_4_2_23 > 6_R_11_7_5_25 > 7_S_10_8_6_26 > 8_R_9_7_4_27 > 0.734786 > 0.000128205 > 1 $$$$ ZINC03832331 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 5.9393 0.0042 0.7939 C 0 0 0 0 0 0 4.6902 0.2304 1.2364 C 0 0 0 0 0 0 3.6626 1.1406 0.5841 C 0 0 2 0 0 0 2.4399 0.3417 0.1671 C 0 0 0 0 0 0 1.2250 0.4222 0.7124 C 0 0 0 0 0 0 0.2336 -0.5025 0.0565 C 0 0 2 0 0 0 0.9840 -0.9653 -1.2192 C 0 0 1 0 0 0 2.4785 -0.6390 -0.9857 C 0 0 2 0 0 0 3.1866 -1.8240 -0.6321 O 0 0 0 0 0 0 0.8544 -2.3408 -1.4750 O 0 0 0 0 0 0 -1.0459 0.1338 -0.2220 N 0 0 0 0 0 0 -1.2836 1.2305 -1.0271 C 0 0 0 0 0 0 -2.5295 1.6160 -1.1054 N 0 0 0 0 0 0 -3.1954 0.7134 -0.2867 C 0 0 0 0 0 0 -2.2860 -0.2179 0.2827 C 0 0 0 0 0 0 -2.5985 -1.2246 1.1482 N 0 0 0 0 0 0 -3.9094 -1.2587 1.4051 C 0 0 0 0 0 0 -4.8721 -0.4539 0.9402 N 0 0 0 0 0 0 -4.5481 0.5428 0.0915 C 0 0 0 0 0 0 -5.5296 1.3317 -0.3526 N 0 0 0 0 0 0 4.2042 1.8169 -0.5324 O 0 0 0 0 0 0 6.3217 0.4718 -0.1022 H 0 0 0 0 0 0 6.6024 -0.6612 1.3277 H 0 0 0 0 0 0 4.3606 -0.2708 2.1368 H 0 0 0 0 0 0 3.3580 1.8848 1.3221 H 0 0 0 0 0 0 0.9549 1.0497 1.5484 H 0 0 0 0 0 0 0.0764 -1.3415 0.7373 H 0 0 0 0 0 0 0.6351 -0.4167 -2.0949 H 0 0 0 0 0 0 2.9236 -0.1824 -1.8717 H 0 0 0 0 0 0 4.0972 -1.5833 -0.5224 H 0 0 0 0 0 0 1.6810 -2.6876 -1.1392 H 0 0 0 0 0 0 -0.4962 1.7455 -1.5602 H 0 0 0 0 0 0 -4.2354 -2.0407 2.0774 H 0 0 0 0 0 0 -5.2944 2.0712 -0.9978 H 0 0 0 0 0 0 -6.4772 1.1562 -0.0619 H 0 0 0 0 0 0 4.7994 2.4833 -0.2197 H 0 0 0 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 25 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > sahh_clustered_3D_MM.sdf > ZINC03832331 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_21_4_2_25 > 6_R_11_7_5_27 > 7_S_10_8_6_28 > 8_R_9_7_4_29 > -2.32557 > 0.000133413 > 1 $$$$ ZINC03832332 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -5.9438 1.0577 -1.4705 C 0 0 0 0 0 0 -4.7462 0.2017 -1.0332 C 0 0 0 0 0 0 -3.6791 0.9999 -0.2660 C 0 0 2 0 0 0 -2.4170 0.1949 0.0009 C 0 0 0 0 0 0 -1.2252 0.4060 -0.5611 C 0 0 0 0 0 0 -0.1733 -0.5515 -0.0672 C 0 0 2 0 0 0 -0.8550 -1.2024 1.1628 C 0 0 1 0 0 0 -2.3716 -0.9370 1.0073 C 0 0 2 0 0 0 -3.0134 -2.1073 0.5077 O 0 0 0 0 0 0 -0.6357 -2.5874 1.2564 O 0 0 0 0 0 0 1.0919 0.0962 0.2478 N 0 0 0 0 0 0 1.3165 1.1042 1.1648 C 0 0 0 0 0 0 2.5511 1.5221 1.2556 N 0 0 0 0 0 0 3.2228 0.7390 0.3261 C 0 0 0 0 0 0 2.3285 -0.1552 -0.3213 C 0 0 0 0 0 0 2.6495 -1.0498 -1.2995 N 0 0 0 0 0 0 3.9533 -1.0099 -1.5894 C 0 0 0 0 0 0 4.9020 -0.2279 -1.0612 N 0 0 0 0 0 0 4.5695 0.6579 -0.1003 C 0 0 0 0 0 0 5.5370 1.4269 0.4052 N 0 0 0 0 0 0 -4.2315 1.4476 0.9534 O 0 0 0 0 0 0 -6.6464 0.4644 -2.0565 H 0 0 0 0 0 0 -6.4891 1.4547 -0.6142 H 0 0 0 0 0 0 -5.6265 1.8973 -2.0897 H 0 0 0 0 0 0 -4.2898 -0.2396 -1.9210 H 0 0 0 0 0 0 -5.1036 -0.6338 -0.4314 H 0 0 0 0 0 0 -3.3968 1.8740 -0.8559 H 0 0 0 0 0 0 -1.0102 1.1560 -1.3073 H 0 0 0 0 0 0 -0.0131 -1.2889 -0.8563 H 0 0 0 0 0 0 -0.5090 -0.7352 2.0857 H 0 0 0 0 0 0 -2.8135 -0.6374 1.9595 H 0 0 0 0 0 0 -3.9447 -2.0009 0.6401 H 0 0 0 0 0 0 -1.4279 -2.9476 0.8598 H 0 0 0 0 0 0 0.5281 1.5284 1.7711 H 0 0 0 0 0 0 4.2857 -1.7016 -2.3515 H 0 0 0 0 0 0 5.2958 2.0829 1.1332 H 0 0 0 0 0 0 6.4814 1.3177 0.0743 H 0 0 0 0 0 0 -4.9410 2.0437 0.7602 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 27 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > sahh_clustered_3D_MM.sdf > ZINC03832332 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_21_4_2_27 > 6_R_11_7_5_29 > 7_S_10_8_6_30 > 8_R_9_7_4_31 > 2.15294 > 5.49063e-05 > 1 $$$$ ZINC03832333 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 5.7832 0.1714 1.2644 C 0 0 0 0 0 0 4.8732 0.6686 0.6200 C 0 0 0 0 0 0 3.7719 1.2883 -0.1342 C 0 0 1 0 0 0 2.5247 0.4126 -0.1544 C 0 0 0 0 0 0 1.3487 0.6802 0.4221 C 0 0 0 0 0 0 0.3120 -0.3768 0.1429 C 0 0 2 0 0 0 0.9528 -1.1697 -1.0220 C 0 0 1 0 0 0 2.4690 -0.8680 -0.9627 C 0 0 2 0 0 0 3.1361 -1.9368 -0.2951 O 0 0 0 0 0 0 0.7524 -2.5585 -0.9464 O 0 0 0 0 0 0 -0.9976 0.1604 -0.1939 N 0 0 0 0 0 0 -1.2866 1.1806 -1.0784 C 0 0 0 0 0 0 -2.5543 1.4617 -1.2230 N 0 0 0 0 0 0 -3.1807 0.5588 -0.3736 C 0 0 0 0 0 0 -2.2260 -0.2648 0.2813 C 0 0 0 0 0 0 -2.4950 -1.2479 1.1873 N 0 0 0 0 0 0 -3.8085 -1.3726 1.3974 C 0 0 0 0 0 0 -4.8110 -0.6718 0.8543 N 0 0 0 0 0 0 -4.5303 0.3018 -0.0356 C 0 0 0 0 0 0 -5.5510 0.9850 -0.5595 N 0 0 0 0 0 0 3.4813 2.5669 0.3909 O 0 0 0 0 0 0 6.5758 -0.2576 1.8370 H 0 0 0 0 0 0 4.1134 1.4209 -1.1618 H 0 0 0 0 0 0 1.1391 1.5456 1.0335 H 0 0 0 0 0 0 0.2277 -0.9933 1.0400 H 0 0 0 0 0 0 0.5584 -0.8128 -1.9750 H 0 0 0 0 0 0 2.8800 -0.7243 -1.9635 H 0 0 0 0 0 0 4.0581 -1.7319 -0.2354 H 0 0 0 0 0 0 1.5454 -2.8619 -0.5081 H 0 0 0 0 0 0 -0.5198 1.7183 -1.6190 H 0 0 0 0 0 0 -4.0995 -2.1422 2.0993 H 0 0 0 0 0 0 -5.3466 1.7108 -1.2302 H 0 0 0 0 0 0 -6.4929 0.7543 -0.2899 H 0 0 0 0 0 0 4.0207 2.7020 1.1569 H 0 0 0 0 0 0 1 2 3 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 23 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M END > sahh_clustered_3D_MM.sdf > ZINC03832333 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_21_4_2_23 > 6_R_11_7_5_25 > 7_S_10_8_6_26 > 8_R_9_7_4_27 > 0.30916 > 7.08241e-05 > 1 $$$$ ZINC03832340 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -7.3033 -2.5763 0.3179 C 0 0 0 0 0 0 -6.4113 -1.7121 -0.1036 C 0 0 0 0 0 0 -5.5093 -0.8506 -0.5085 C 0 0 0 0 0 0 -4.0614 -0.4874 0.4327 S 0 0 0 0 0 0 -3.1934 0.7265 -0.5987 C 0 0 0 0 0 0 -1.8879 1.1968 0.0557 C 0 0 2 0 0 0 -1.0958 2.2079 -0.7879 C 0 0 2 0 0 0 0.3734 1.8847 -0.4915 C 0 0 2 0 0 0 0.2673 0.6733 0.4508 C 0 0 1 0 0 0 -0.9799 0.1149 0.2139 O 0 0 0 0 0 0 1.3050 -0.3336 0.1182 N 0 0 0 0 0 0 1.1610 -1.6699 -0.1925 C 0 0 0 0 0 0 2.2794 -2.3127 -0.4159 N 0 0 0 0 0 0 3.2589 -1.3479 -0.2161 C 0 0 0 0 0 0 2.6613 -0.1072 0.1255 C 0 0 0 0 0 0 3.3125 1.0622 0.3952 N 0 0 0 0 0 0 4.6392 0.9076 0.3010 C 0 0 0 0 0 0 5.3316 -0.1935 -0.0125 N 0 0 0 0 0 0 4.6727 -1.3411 -0.2769 C 0 0 0 0 0 0 5.3913 -2.4235 -0.5841 N 0 0 0 0 0 0 1.0355 2.9884 0.1182 O 0 0 0 0 0 0 -1.3456 3.5405 -0.3955 O 0 0 0 0 0 0 -7.2361 -3.6243 0.0664 H 0 0 0 0 0 0 -8.1371 -2.2712 0.9326 H 0 0 0 0 0 0 -5.6168 -0.3221 -1.4444 H 0 0 0 0 0 0 -3.8504 1.5816 -0.7620 H 0 0 0 0 0 0 -2.9926 0.2815 -1.5734 H 0 0 0 0 0 0 -2.0945 1.6122 1.0446 H 0 0 0 0 0 0 -1.2961 2.0821 -1.8531 H 0 0 0 0 0 0 0.8805 1.5963 -1.4146 H 0 0 0 0 0 0 0.4073 0.9072 1.5090 H 0 0 0 0 0 0 0.1935 -2.1538 -0.2497 H 0 0 0 0 0 0 5.2368 1.7866 0.5037 H 0 0 0 0 0 0 4.8987 -3.2838 -0.7751 H 0 0 0 0 0 0 6.3960 -2.3666 -0.6077 H 0 0 0 0 0 0 1.9195 2.6805 0.3128 H 0 0 0 0 0 0 -0.4897 3.8253 -0.0667 H 0 0 0 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 31 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > sahh_clustered_3D_MM.sdf > ZINC03832340 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 6_S_10_5_7_28 > 7_S_22_6_8_29 > 8_R_21_9_7_30 > 9_R_10_11_8_31 > -12.5348 > 7.66694e-05 > 1 $$$$ ZINC03832339 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -7.0423 -2.7870 0.4469 C 0 0 0 0 0 0 -6.3456 -1.9221 -0.0606 C 0 0 0 0 0 0 -5.4951 -0.8818 -0.6570 C 0 0 0 0 0 0 -4.0401 -0.5919 0.3843 S 0 0 0 0 0 0 -3.2087 0.6936 -0.5915 C 0 0 0 0 0 0 -1.9161 1.1701 0.0839 C 0 0 2 0 0 0 -1.1366 2.2208 -0.7232 C 0 0 2 0 0 0 0.3360 1.9102 -0.4295 C 0 0 2 0 0 0 0.2436 0.6710 0.4771 C 0 0 1 0 0 0 -0.9909 0.0993 0.2125 O 0 0 0 0 0 0 1.3005 -0.3092 0.1252 N 0 0 0 0 0 0 1.1792 -1.6400 -0.2167 C 0 0 0 0 0 0 2.3086 -2.2595 -0.4508 N 0 0 0 0 0 0 3.2716 -1.2840 -0.2241 C 0 0 0 0 0 0 2.6529 -0.0614 0.1442 C 0 0 0 0 0 0 3.2847 1.1113 0.4446 N 0 0 0 0 0 0 4.6139 0.9799 0.3525 C 0 0 0 0 0 0 5.3251 -0.1023 0.0159 N 0 0 0 0 0 0 4.6853 -1.2534 -0.2784 C 0 0 0 0 0 0 5.4220 -2.3170 -0.6079 N 0 0 0 0 0 0 0.9807 3.0053 0.2140 O 0 0 0 0 0 0 -1.4065 3.5376 -0.2919 O 0 0 0 0 0 0 -7.6429 -3.5429 0.9008 H 0 0 0 0 0 0 -5.1900 -1.2058 -1.6523 H 0 0 0 0 0 0 -6.0779 0.0342 -0.7566 H 0 0 0 0 0 0 -2.9951 0.2995 -1.5853 H 0 0 0 0 0 0 -3.8878 1.5378 -0.7173 H 0 0 0 0 0 0 -2.1356 1.5497 1.0843 H 0 0 0 0 0 0 -1.3299 2.1251 -1.7927 H 0 0 0 0 0 0 0.8506 1.6549 -1.3582 H 0 0 0 0 0 0 0.3697 0.8764 1.5429 H 0 0 0 0 0 0 0.2190 -2.1369 -0.2882 H 0 0 0 0 0 0 5.1966 1.8631 0.5787 H 0 0 0 0 0 0 4.9433 -3.1800 -0.8209 H 0 0 0 0 0 0 6.4257 -2.2441 -0.6254 H 0 0 0 0 0 0 1.8671 2.7023 0.4057 H 0 0 0 0 0 0 -0.5566 3.8217 0.0527 H 0 0 0 0 0 0 1 2 3 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 31 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > sahh_clustered_3D_MM.sdf > ZINC03832339 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 6_S_10_5_7_28 > 7_S_22_6_8_29 > 8_R_21_9_7_30 > 9_R_10_11_8_31 > 9.43064 > 6.15038e-05 > 1 $$$$ ZINC03832341 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -7.5473 1.8732 1.0912 C 0 0 0 0 0 0 -6.3545 1.4823 0.3267 C 0 0 0 0 0 0 -5.3606 1.1494 -0.2994 C 0 0 0 0 0 0 -3.9472 0.6340 -1.0848 S 0 0 0 0 0 0 -3.2387 -0.4423 0.1932 C 0 0 0 0 0 0 -1.9071 -1.0555 -0.2577 C 0 0 2 0 0 0 -1.2483 -1.9604 0.7956 C 0 0 2 0 0 0 0.2563 -1.7312 0.6100 C 0 0 2 0 0 0 0.2998 -0.6763 -0.5086 C 0 0 1 0 0 0 -0.9344 -0.0441 -0.4836 O 0 0 0 0 0 0 1.3509 0.3325 -0.2276 N 0 0 0 0 0 0 1.2452 1.7047 -0.1324 C 0 0 0 0 0 0 2.3685 2.3343 0.1027 N 0 0 0 0 0 0 3.3135 1.3167 0.1450 C 0 0 0 0 0 0 2.6893 0.0603 -0.0673 C 0 0 0 0 0 0 3.3040 -1.1586 -0.0958 N 0 0 0 0 0 0 4.6224 -1.0381 0.1051 C 0 0 0 0 0 0 5.3365 0.0728 0.3194 N 0 0 0 0 0 0 4.7135 1.2696 0.3454 C 0 0 0 0 0 0 5.4533 2.3602 0.5591 N 0 0 0 0 0 0 0.9243 -2.9350 0.2453 O 0 0 0 0 0 0 -1.5207 -3.3263 0.5674 O 0 0 0 0 0 0 -8.2852 2.3153 0.4217 H 0 0 0 0 0 0 -7.9812 0.9968 1.5725 H 0 0 0 0 0 0 -7.2746 2.6026 1.8539 H 0 0 0 0 0 0 -3.9502 -1.2379 0.4191 H 0 0 0 0 0 0 -3.0998 0.1354 1.1075 H 0 0 0 0 0 0 -2.0461 -1.6051 -1.1914 H 0 0 0 0 0 0 -1.5452 -1.6783 1.8071 H 0 0 0 0 0 0 0.6821 -1.3193 1.5273 H 0 0 0 0 0 0 0.5263 -1.0749 -1.5005 H 0 0 0 0 0 0 0.3017 2.2254 -0.2423 H 0 0 0 0 0 0 5.1920 -1.9580 0.0942 H 0 0 0 0 0 0 4.9884 3.2563 0.5720 H 0 0 0 0 0 0 6.4475 2.2722 0.6901 H 0 0 0 0 0 0 1.8359 -2.6871 0.0973 H 0 0 0 0 0 0 -0.6496 -3.6850 0.3821 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 3 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 31 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > sahh_clustered_3D_MM.sdf > ZINC03832341 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 6_S_10_5_7_28 > 7_S_22_6_8_29 > 8_R_21_9_7_30 > 9_R_10_11_8_31 > 6.3608 > 0.000206726 > 1 $$$$ fmcs-1.0/sample_files/smsd_ADP_ATD.sdf000644 000770 000024 00000012726 11754344114 020020 0ustar00dalkestaff000000 000000 CDK 11151111202D 27 29 0 0 1 0 999 V2000 -1.6444 -7.1462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -6.3257 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 -6.2394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5512 -6.4119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 -5.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 -5.0203 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 -5.6877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6344 -4.3528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 -4.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -3.2299 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0992 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -2.8174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1937 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -3.4849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1387 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 1 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 14 22 4 0 0 0 0 18 23 1 0 0 0 0 13 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 11 26 1 0 0 0 0 26 27 1 6 0 0 0 M END $$$$ CDK 11151111182D 31 33 0 0 1 0 999 V2000 -2.9793 -8.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3119 -7.6311 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 -8.2985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7968 -6.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6444 -7.1462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -6.3257 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 -6.2394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5512 -6.4119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 -5.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 -5.0203 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 -5.6877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6344 -4.3528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 -4.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -3.2299 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0992 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -2.8174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1937 -2.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -3.4849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1387 -4.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 1 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 18 26 4 0 0 0 0 22 27 1 0 0 0 0 17 28 1 0 0 0 0 28 29 1 6 0 0 0 28 30 1 0 0 0 0 15 30 1 0 0 0 0 30 31 1 6 0 0 0 M END $$$$ fmcs-1.0/sample_files/smsd_arom.smi000644 000770 000024 00000000207 11754344114 017665 0ustar00dalkestaff000000 000000 C1CCC(I)CC1 arom1 C1C(Cl)CC(F)CC1 arom2 C1CC(F)C(F)CC1 arom3 C1CC(Br)C(I)C(C)C1 arom4 C1CCC(I)C(F)C1 arom5 C1C(Cl)C(F)C(C)C(I)C1 arom6 fmcs-1.0/sample_files/smsd_raw.smi000644 000770 000024 00000000050 11754344114 017514 0ustar00dalkestaff000000 000000 C1CC1 first C1CCC1 second C1CCCC1 third fmcs-1.0/sample_files/smsd_test_case.smi000644 000770 000024 00000000106 11754344114 020677 0ustar00dalkestaff000000 000000 COc1ccc2[nH]c(cc2c1)c1ccccc1 query Oc1ccc(OC)c2c(C)c(C)[nH]c12 target fmcs-1.0/sample_files/src_clustered_3D_MM_5.sdf000755 000770 000024 00000316054 11754344114 021706 0ustar00dalkestaff000000 000000 ZINC03834102 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.3544 -1.5327 -0.1811 C 0 0 0 0 0 0 -3.1588 -2.4646 -0.3064 C 0 0 0 0 0 0 -1.8814 -1.8522 0.2889 C 0 0 2 0 0 0 -1.5334 -0.3829 -0.1521 C 0 0 1 0 0 0 -2.8214 0.4756 -0.4335 C 0 0 2 0 0 0 -4.0431 -0.2781 -0.9828 C 0 0 0 0 0 0 -2.5117 1.7542 -1.6459 Cl 0 0 0 0 0 0 -0.6009 0.3223 0.9179 C 0 0 1 0 0 0 0.6821 -0.4585 1.3071 C 0 0 0 0 0 0 1.7092 -0.4226 0.1664 C 0 0 2 0 0 0 3.0019 -1.1805 0.5148 C 0 0 0 0 0 0 3.9250 -1.1643 -0.6210 N 0 0 1 0 0 0 4.3024 0.1777 -1.0427 C 0 0 1 0 0 0 3.0703 1.0786 -1.3029 C 0 0 0 0 0 0 2.0539 1.0382 -0.1502 C 0 0 1 0 0 0 -0.1723 1.7769 0.5586 C 0 0 1 0 0 0 0.3259 2.4855 1.7186 N 0 0 0 0 0 0 5.1877 0.7499 -0.0520 N 0 0 0 0 0 0 -0.5867 -3.0014 -0.1611 Cl 0 0 0 0 0 0 0.8418 1.7944 -0.4878 N 0 0 1 0 0 0 -5.2487 -2.0167 -0.5756 H 0 0 0 0 0 0 -4.5552 -1.2911 0.8635 H 0 0 0 0 0 0 -2.9965 -2.7035 -1.3591 H 0 0 0 0 0 0 -3.3747 -3.4132 0.1872 H 0 0 0 0 0 0 -1.9705 -1.8867 1.3752 H 0 0 0 0 0 0 -0.9977 -0.4541 -1.0995 H 0 0 0 0 0 0 -3.1259 0.9764 0.4860 H 0 0 0 0 0 0 -3.8683 -0.5522 -2.0249 H 0 0 0 0 0 0 -4.9105 0.3833 -0.9878 H 0 0 0 0 0 0 -1.2034 0.3824 1.8251 H 0 0 0 0 0 0 0.4739 -1.4729 1.6332 H 0 0 0 0 0 0 1.1324 0.0102 2.1825 H 0 0 0 0 0 0 1.2745 -0.8889 -0.7184 H 0 0 0 0 0 0 3.4802 -0.7423 1.3923 H 0 0 0 0 0 0 2.7679 -2.2165 0.7613 H 0 0 0 0 0 0 4.7327 -1.7329 -0.4150 H 0 0 0 0 0 0 4.8649 0.0964 -1.9749 H 0 0 0 0 0 0 2.5793 0.7291 -2.2130 H 0 0 0 0 0 0 3.3808 2.1037 -1.5054 H 0 0 0 0 0 0 2.5216 1.4899 0.7262 H 0 0 0 0 0 0 -1.0278 2.3645 0.2407 H 0 0 0 0 0 0 0.3785 3.4760 1.5329 H 0 0 0 0 0 0 -0.3183 2.3799 2.4890 H 0 0 0 0 0 0 6.1201 0.3770 -0.1547 H 0 0 0 0 0 0 5.2705 1.7442 -0.2135 H 0 0 0 0 0 0 1.0745 2.7285 -0.7865 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 20 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 20 46 1 0 0 0 M END > src_clustered_3D_MM.sdf > ZINC03834102 > 5 > CORINA 3.44 0027 09.01.2008 > 0.9 > 3_R_19_4_2_25 > 4_ANR_3_5_8_26 > 5_S_7_4_6_27 > 8_R_16_4_9_30 > 10_R_15_11_9_33 > 13_S_12_18_14_37 > 15_R_20_10_14_40 > 16_S_20_17_8_41 > 19.042 > 0.000100749 > 1 $$$$ ZINC03815550 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.8808 -0.3576 2.9475 C 0 0 0 0 0 0 1.3436 -0.2066 1.5867 N 0 0 0 0 0 0 2.3061 0.1742 0.5298 C 0 0 1 0 0 0 3.8003 -0.1029 0.8055 C 0 0 0 0 0 0 4.6570 0.3899 -0.3802 C 0 0 1 0 0 0 2.8409 0.0476 -1.9257 C 0 0 0 0 0 0 1.9476 -0.4987 -0.7997 C 0 0 2 0 0 0 0.4742 -0.3065 -1.0489 C 0 0 0 0 0 0 -0.4309 -0.1760 -0.0555 C 0 0 0 0 0 0 0.0006 -0.2746 1.3524 C 0 0 0 0 0 0 -0.8039 -0.4215 2.2745 O 0 0 0 0 0 0 -1.9103 0.0732 -0.3814 C 0 0 0 0 0 0 -2.4588 1.3719 0.2647 C 0 0 2 0 0 0 -3.9281 1.6147 -0.1182 C 0 0 0 0 0 0 -4.8061 0.4093 0.2501 C 0 0 0 0 0 0 -4.2814 -0.8731 -0.4130 C 0 0 0 0 0 0 -2.8125 -1.1409 -0.0420 C 0 0 1 0 0 0 -2.2607 -2.5872 -0.9303 Cl 0 0 0 0 0 0 -1.4895 2.7760 -0.2608 Cl 0 0 0 0 0 0 6.0293 0.0068 -0.1655 N 0 0 0 0 0 0 4.2355 -0.2539 -1.6123 N 0 0 1 0 0 0 1.1259 -0.5837 3.7017 H 0 0 0 0 0 0 2.3753 0.5608 3.2634 H 0 0 0 0 0 0 2.6027 -1.1733 2.9848 H 0 0 0 0 0 0 2.1942 1.2535 0.4081 H 0 0 0 0 0 0 3.9565 -1.1721 0.9627 H 0 0 0 0 0 0 4.1265 0.4048 1.7132 H 0 0 0 0 0 0 4.5881 1.4762 -0.4737 H 0 0 0 0 0 0 2.5831 -0.4282 -2.8730 H 0 0 0 0 0 0 2.7028 1.1225 -2.0548 H 0 0 0 0 0 0 2.1102 -1.5763 -0.7259 H 0 0 0 0 0 0 0.1609 -0.2630 -2.0815 H 0 0 0 0 0 0 -1.9787 0.2158 -1.4607 H 0 0 0 0 0 0 -2.3873 1.3287 1.3523 H 0 0 0 0 0 0 -4.2986 2.5104 0.3819 H 0 0 0 0 0 0 -4.0028 1.8077 -1.1894 H 0 0 0 0 0 0 -4.8243 0.2832 1.3337 H 0 0 0 0 0 0 -5.8366 0.5919 -0.0570 H 0 0 0 0 0 0 -4.8985 -1.7229 -0.1180 H 0 0 0 0 0 0 -4.3764 -0.7872 -1.4964 H 0 0 0 0 0 0 -2.7562 -1.3840 1.0198 H 0 0 0 0 0 0 6.6521 0.4975 -0.7898 H 0 0 0 0 0 0 6.3181 0.2552 0.7705 H 0 0 0 0 0 0 4.8257 0.0082 -2.3888 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 20 1 0 0 0 5 21 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 M END > src_clustered_3D_MM.sdf > ZINC03815550 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_2_7_4_25 > 5_S_21_20_4_28 > 7_S_3_6_8_31 > 13_S_19_12_14_34 > 17_R_18_12_16_41 > 9.99813 > 6.29386e-05 > 1 $$$$ ZINC03834089 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -2.0562 -0.0371 2.8207 C 0 0 0 0 0 0 -1.4453 -0.0289 1.4817 N 0 0 0 0 0 0 -2.3449 -0.0377 0.3655 C 0 0 0 0 0 0 -1.8020 -0.0343 -0.9289 C 0 0 0 0 0 0 -0.3560 -0.0205 -1.0805 C 0 0 0 0 0 0 0.4627 -0.0076 -0.0102 C 0 0 0 0 0 0 -0.0838 -0.0070 1.3557 C 0 0 0 0 0 0 0.6593 0.0144 2.3407 O 0 0 0 0 0 0 1.9203 0.0092 -0.2130 C 0 0 0 0 0 0 2.6422 -1.2066 -0.2615 C 0 0 0 0 0 0 4.0427 -1.1843 -0.4097 C 0 0 0 0 0 0 4.7277 0.0426 -0.5000 C 0 0 0 0 0 0 4.0106 1.2530 -0.4401 C 0 0 0 0 0 0 2.6099 1.2420 -0.2920 C 0 0 0 0 0 0 1.7643 2.7491 -0.2224 Cl 0 0 0 0 0 0 1.8366 -2.7333 -0.1550 Cl 0 0 0 0 0 0 -2.7017 -0.0424 -2.0060 C 0 0 0 0 0 0 -4.0298 -0.0509 -1.8136 N 0 0 0 0 0 0 -4.4299 -0.0590 -0.5610 C 0 0 0 0 0 0 -3.6875 -0.0457 0.5265 N 0 0 0 0 0 0 -5.7701 -0.0749 -0.3670 N 0 0 0 0 0 0 -2.7200 -0.8964 2.9199 H 0 0 0 0 0 0 -1.3485 -0.0854 3.6487 H 0 0 0 0 0 0 -2.6548 0.8637 2.9572 H 0 0 0 0 0 0 0.0483 -0.0202 -2.0831 H 0 0 0 0 0 0 4.5915 -2.1142 -0.4494 H 0 0 0 0 0 0 5.8025 0.0554 -0.6098 H 0 0 0 0 0 0 4.5348 2.1957 -0.5030 H 0 0 0 0 0 0 -2.3548 -0.0386 -3.0289 H 0 0 0 0 0 0 -6.3484 0.1412 -1.1614 H 0 0 0 0 0 0 -6.1025 0.1493 0.5555 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > src_clustered_3D_MM.sdf > ZINC03834089 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -110.045 > 0.000135263 > 1 $$$$ ZINC03834104 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 6.5747 -0.0175 1.0307 C 0 0 0 0 0 0 5.4882 -0.0144 0.0655 N 0 0 0 0 0 0 4.1503 -0.0104 0.3462 C 0 0 0 0 0 0 3.7904 -0.0091 1.6167 N 0 0 0 0 0 0 2.4729 -0.0052 1.8615 C 0 0 0 0 0 0 1.5321 -0.0026 0.8211 C 0 0 0 0 0 0 0.0931 0.0017 1.0298 C 0 0 0 0 0 0 -0.7672 0.0041 -0.0075 C 0 0 0 0 0 0 -0.2745 0.0024 -1.3936 C 0 0 0 0 0 0 -1.0559 0.0045 -2.3489 O 0 0 0 0 0 0 1.0812 -0.0017 -1.5728 N 0 0 0 0 0 0 2.0239 -0.0043 -0.4927 C 0 0 0 0 0 0 3.3586 -0.0083 -0.7079 N 0 0 0 0 0 0 1.6393 -0.0036 -2.9347 C 0 0 0 0 0 0 -2.2157 0.0084 0.2525 C 0 0 0 0 0 0 -2.9220 -1.2141 0.3442 C 0 0 0 0 0 0 -4.3157 -1.2043 0.5476 C 0 0 0 0 0 0 -5.0098 0.0165 0.6503 C 0 0 0 0 0 0 -4.3087 1.2333 0.5473 C 0 0 0 0 0 0 -2.9149 1.2350 0.3438 C 0 0 0 0 0 0 -2.0893 2.7498 0.2225 Cl 0 0 0 0 0 0 -2.1052 -2.7337 0.2233 Cl 0 0 0 0 0 0 7.5404 -0.0204 0.5259 H 0 0 0 0 0 0 6.5159 0.8661 1.6673 H 0 0 0 0 0 0 6.5107 -0.9004 1.6676 H 0 0 0 0 0 0 5.7087 -0.0153 -0.9172 H 0 0 0 0 0 0 2.1669 -0.0041 2.8974 H 0 0 0 0 0 0 -0.2709 0.0030 2.0476 H 0 0 0 0 0 0 2.2632 -0.8864 -3.0761 H 0 0 0 0 0 0 2.2684 0.8755 -3.0764 H 0 0 0 0 0 0 0.8994 -0.0016 -3.7355 H 0 0 0 0 0 0 -4.8525 -2.1392 0.6202 H 0 0 0 0 0 0 -6.0795 0.0196 0.8025 H 0 0 0 0 0 0 -4.8401 2.1713 0.6195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 M END > src_clustered_3D_MM.sdf > ZINC03834104 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -101.258 > 6.46152e-05 > 1 $$$$ ZINC03815531 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.5778 -1.8737 -1.2545 C 0 0 0 0 0 0 4.5491 -0.8496 -1.1266 N 0 0 1 0 0 0 4.4138 -0.3771 0.2414 C 0 0 1 0 0 0 3.6332 0.9572 0.2827 C 0 0 0 0 0 0 2.1296 0.7597 -0.0208 C 0 0 1 0 0 0 1.5913 -0.3088 0.9322 C 0 0 1 0 0 0 0.1053 -0.4440 0.7217 C 0 0 0 0 0 0 -0.6765 0.5613 0.2661 C 0 0 0 0 0 0 -0.0863 1.8889 0.0119 C 0 0 0 0 0 0 -0.7853 2.8848 -0.1850 O 0 0 0 0 0 0 1.2762 1.9672 0.0034 N 0 0 0 0 0 0 1.9549 3.2605 -0.1718 C 0 0 0 0 0 0 -2.1945 0.4183 0.0538 C 0 0 0 0 0 0 -2.8808 -0.7316 0.8391 C 0 0 2 0 0 0 -4.3990 -0.7549 0.5889 C 0 0 0 0 0 0 -4.7242 -0.8564 -0.9081 C 0 0 0 0 0 0 -4.0591 0.2853 -1.6939 C 0 0 0 0 0 0 -2.5394 0.3452 -1.4549 C 0 0 2 0 0 0 -1.7584 -1.0735 -2.2135 Cl 0 0 0 0 0 0 -2.6151 -0.5423 2.5950 Cl 0 0 0 0 0 0 2.3619 -1.6195 0.7185 C 0 0 0 0 0 0 3.7691 -1.4044 1.0512 N 0 0 1 0 0 0 6.5507 -1.4996 -0.9320 H 0 0 0 0 0 0 5.3359 -2.7600 -0.6672 H 0 0 0 0 0 0 5.6654 -2.1837 -2.2965 H 0 0 0 0 0 0 4.7843 -0.0686 -1.7261 H 0 0 0 0 0 0 5.4114 -0.1929 0.6465 H 0 0 0 0 0 0 4.0904 1.6631 -0.4106 H 0 0 0 0 0 0 3.7439 1.3913 1.2776 H 0 0 0 0 0 0 2.0540 0.3724 -1.0390 H 0 0 0 0 0 0 1.7271 0.0092 1.9679 H 0 0 0 0 0 0 -0.3078 -1.4128 0.9522 H 0 0 0 0 0 0 2.5153 3.2694 -1.1066 H 0 0 0 0 0 0 1.2798 4.1168 -0.2008 H 0 0 0 0 0 0 2.6446 3.4462 0.6511 H 0 0 0 0 0 0 -2.6473 1.3333 0.4405 H 0 0 0 0 0 0 -2.4665 -1.6980 0.5502 H 0 0 0 0 0 0 -4.8521 0.1488 0.9992 H 0 0 0 0 0 0 -4.8498 -1.5925 1.1226 H 0 0 0 0 0 0 -5.8043 -0.8283 -1.0563 H 0 0 0 0 0 0 -4.3881 -1.8197 -1.2942 H 0 0 0 0 0 0 -4.2654 0.1772 -2.7594 H 0 0 0 0 0 0 -4.5051 1.2346 -1.3933 H 0 0 0 0 0 0 -2.1434 1.2231 -1.9685 H 0 0 0 0 0 0 1.9643 -2.4024 1.3653 H 0 0 0 0 0 0 2.2627 -1.9713 -0.3102 H 0 0 0 0 0 0 4.2734 -2.2727 0.9520 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 M END > src_clustered_3D_MM.sdf > ZINC03815531 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_22_2_4_27 > 5_S_11_6_4_30 > 6_S_5_21_7_31 > 14_S_20_13_15_37 > 18_S_19_13_17_44 > 17.0383 > 8.26041e-05 > 1 $$$$ ZINC03815557 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.3222 -2.7440 -2.0063 C 0 0 0 0 0 0 -2.0731 -1.2492 -2.2732 C 0 0 0 0 0 0 -1.4255 -0.5810 -1.1247 N 0 0 0 0 0 0 -2.2686 0.0343 -0.1350 C 0 0 0 0 0 0 -1.6566 0.6837 0.9500 C 0 0 0 0 0 0 -0.2055 0.7017 1.0291 C 0 0 0 0 0 0 0.5570 0.1072 0.0913 C 0 0 0 0 0 0 -0.0583 -0.5811 -1.0532 C 0 0 0 0 0 0 0.6348 -1.1362 -1.9111 O 0 0 0 0 0 0 2.0228 0.1482 0.2159 C 0 0 0 0 0 0 2.7556 1.1956 -0.3904 C 0 0 0 0 0 0 4.1617 1.2058 -0.3077 C 0 0 0 0 0 0 4.8407 0.1732 0.3670 C 0 0 0 0 0 0 4.1121 -0.8757 0.9602 C 0 0 0 0 0 0 2.7058 -0.8956 0.8834 C 0 0 0 0 0 0 1.8459 -2.2005 1.6243 Cl 0 0 0 0 0 0 1.9574 2.4811 -1.2279 Cl 0 0 0 0 0 0 -2.4945 1.2766 1.9073 C 0 0 0 0 0 0 -3.8309 1.2308 1.7989 N 0 0 0 0 0 0 -4.3000 0.5910 0.7509 C 0 0 0 0 0 0 -3.6190 0.0051 -0.2114 N 0 0 0 0 0 0 -5.6490 0.5357 0.6448 N 0 0 0 0 0 0 -1.3880 -3.2762 -1.8224 H 0 0 0 0 0 0 -2.9699 -2.8884 -1.1408 H 0 0 0 0 0 0 -2.8057 -3.2144 -2.8627 H 0 0 0 0 0 0 -3.0162 -0.7612 -2.5195 H 0 0 0 0 0 0 -1.4744 -1.1355 -3.1786 H 0 0 0 0 0 0 0.2499 1.2072 1.8691 H 0 0 0 0 0 0 4.7191 2.0082 -0.7690 H 0 0 0 0 0 0 5.9196 0.1826 0.4249 H 0 0 0 0 0 0 4.6314 -1.6725 1.4729 H 0 0 0 0 0 0 -2.0905 1.7922 2.7662 H 0 0 0 0 0 0 -6.0286 0.2594 -0.2449 H 0 0 0 0 0 0 -6.1791 1.1569 1.2323 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 21 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 18 2 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > src_clustered_3D_MM.sdf > ZINC03815557 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -98.5103 > 5.05491e-05 > 1 $$$$ ZINC03815554 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.3227 4.0641 -0.9679 C 0 0 0 0 0 0 2.5144 2.9449 -0.3029 C 0 0 0 0 0 0 2.1578 1.8137 -1.2857 C 0 0 0 0 0 0 1.3891 0.7373 -0.6281 N 0 0 0 0 0 0 2.1191 -0.3581 -0.0495 C 0 0 0 0 0 0 1.3923 -1.3911 0.5652 C 0 0 0 0 0 0 -0.0583 -1.3060 0.5961 C 0 0 0 0 0 0 -0.7126 -0.2595 0.0567 C 0 0 0 0 0 0 0.0245 0.8366 -0.5892 C 0 0 0 0 0 0 -0.5683 1.8059 -1.0725 O 0 0 0 0 0 0 -2.1823 -0.2141 0.1169 C 0 0 0 0 0 0 -2.9511 -0.7550 -0.9404 C 0 0 0 0 0 0 -4.3564 -0.6682 -0.9003 C 0 0 0 0 0 0 -4.9981 -0.0367 0.1824 C 0 0 0 0 0 0 -4.2325 0.5124 1.2289 C 0 0 0 0 0 0 -2.8266 0.4310 1.1988 C 0 0 0 0 0 0 -1.9207 1.1174 2.5023 Cl 0 0 0 0 0 0 -2.1992 -1.5377 -2.2870 Cl 0 0 0 0 0 0 2.1209 -2.4515 1.1262 C 0 0 0 0 0 0 3.4613 -2.4863 1.0820 N 0 0 0 0 0 0 4.0428 -1.4657 0.4921 C 0 0 0 0 0 0 3.4701 -0.4240 -0.0735 N 0 0 0 0 0 0 5.3962 -1.4942 0.4552 N 0 0 0 0 0 0 3.5613 4.8500 -0.2509 H 0 0 0 0 0 0 4.2627 3.6861 -1.3711 H 0 0 0 0 0 0 2.7647 4.5204 -1.7863 H 0 0 0 0 0 0 1.6024 3.3676 0.1217 H 0 0 0 0 0 0 3.0863 2.5392 0.5331 H 0 0 0 0 0 0 3.0676 1.4119 -1.7324 H 0 0 0 0 0 0 1.6065 2.2220 -2.1347 H 0 0 0 0 0 0 -0.6030 -2.1104 1.0704 H 0 0 0 0 0 0 -4.9416 -1.0845 -1.7075 H 0 0 0 0 0 0 -6.0761 0.0313 0.2075 H 0 0 0 0 0 0 -4.7225 1.0030 2.0576 H 0 0 0 0 0 0 1.6256 -3.2783 1.6139 H 0 0 0 0 0 0 5.8520 -0.8571 -0.1760 H 0 0 0 0 0 0 5.8410 -2.3697 0.6740 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 22 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 19 2 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > src_clustered_3D_MM.sdf > ZINC03815554 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -101.528 > 7.12539e-05 > 1 $$$$ ZINC03815571 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -7.6269 -0.0142 -0.2751 C 0 0 0 0 0 0 -6.2618 -0.0099 -0.9719 C 0 0 0 0 0 0 -5.1654 -0.0092 -0.0180 N 0 0 0 0 0 0 -3.8283 -0.0057 -0.3104 C 0 0 0 0 0 0 -3.4770 -0.0026 -1.5836 N 0 0 0 0 0 0 -2.1614 0.0007 -1.8383 C 0 0 0 0 0 0 -1.2128 0.0010 -0.8050 C 0 0 0 0 0 0 0.2245 0.0046 -1.0245 C 0 0 0 0 0 0 1.0926 0.0046 0.0062 C 0 0 0 0 0 0 0.6104 0.0011 1.3960 C 0 0 0 0 0 0 1.3989 0.0011 2.3455 O 0 0 0 0 0 0 -0.7439 -0.0023 1.5854 N 0 0 0 0 0 0 -1.6946 -0.0025 0.5124 C 0 0 0 0 0 0 -3.0276 -0.0058 0.7375 N 0 0 0 0 0 0 -1.2919 -0.0060 2.9514 C 0 0 0 0 0 0 2.5392 0.0083 -0.2646 C 0 0 0 0 0 0 3.2438 -1.2145 -0.3635 C 0 0 0 0 0 0 4.6360 -1.2055 -0.5774 C 0 0 0 0 0 0 5.3302 0.0150 -0.6833 C 0 0 0 0 0 0 4.6308 1.2322 -0.5731 C 0 0 0 0 0 0 3.2386 1.2345 -0.3592 C 0 0 0 0 0 0 2.4150 2.7497 -0.2293 Cl 0 0 0 0 0 0 2.4268 -2.7337 -0.2390 Cl 0 0 0 0 0 0 -7.7526 -0.8990 0.3498 H 0 0 0 0 0 0 -7.7565 0.8678 0.3529 H 0 0 0 0 0 0 -8.4323 -0.0147 -1.0103 H 0 0 0 0 0 0 -6.1644 -0.8838 -1.6177 H 0 0 0 0 0 0 -6.1683 0.8667 -1.6146 H 0 0 0 0 0 0 -5.3747 -0.0114 0.9665 H 0 0 0 0 0 0 -1.8631 0.0033 -2.8764 H 0 0 0 0 0 0 0.5809 0.0072 -2.0450 H 0 0 0 0 0 0 -1.9154 -0.8886 3.0961 H 0 0 0 0 0 0 -0.5460 -0.0058 3.7467 H 0 0 0 0 0 0 -1.9192 0.8733 3.0993 H 0 0 0 0 0 0 5.1715 -2.1406 -0.6555 H 0 0 0 0 0 0 6.3987 0.0176 -0.8436 H 0 0 0 0 0 0 5.1623 2.1699 -0.6478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 14 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 M END > src_clustered_3D_MM.sdf > ZINC03815571 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -97.4194 > 5.88994e-05 > 1 $$$$ ZINC03834090 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.0130 0.1219 2.8957 C 0 0 0 0 0 0 -0.4394 0.0390 1.5428 N 0 0 0 0 0 0 -1.3690 -0.0782 0.4578 C 0 0 0 0 0 0 -0.8629 -0.1585 -0.8480 C 0 0 0 0 0 0 0.5774 -0.1203 -1.0438 C 0 0 0 0 0 0 1.4253 -0.0108 -0.0022 C 0 0 0 0 0 0 0.9173 0.0743 1.3759 C 0 0 0 0 0 0 1.6877 0.1728 2.3351 O 0 0 0 0 0 0 2.8758 0.0235 -0.2489 C 0 0 0 0 0 0 3.6232 -1.1777 -0.2433 C 0 0 0 0 0 0 5.0182 -1.1357 -0.4343 C 0 0 0 0 0 0 5.6725 0.0970 -0.6209 C 0 0 0 0 0 0 4.9303 1.2936 -0.6148 C 0 0 0 0 0 0 3.5349 1.2630 -0.4247 C 0 0 0 0 0 0 2.6584 2.7538 -0.4241 Cl 0 0 0 0 0 0 2.8561 -2.7113 -0.0178 Cl 0 0 0 0 0 0 -1.7916 -0.2727 -1.8927 C 0 0 0 0 0 0 -3.1111 -0.3044 -1.6605 N 0 0 0 0 0 0 -3.4863 -0.2219 -0.3961 C 0 0 0 0 0 0 -2.7044 -0.1130 0.6605 N 0 0 0 0 0 0 -4.8238 -0.2553 -0.1319 N 0 0 0 0 0 0 -5.9022 -0.0649 -1.0802 C 0 0 0 0 0 0 -7.2391 -0.3584 -0.3972 C 0 0 0 0 0 0 -7.3397 0.4576 0.7564 O 0 0 0 0 0 0 -1.6015 -0.7725 3.1017 H 0 0 0 0 0 0 -0.2835 0.2199 3.6999 H 0 0 0 0 0 0 -1.6803 0.9817 2.9612 H 0 0 0 0 0 0 0.9526 -0.1827 -2.0556 H 0 0 0 0 0 0 5.5864 -2.0547 -0.4324 H 0 0 0 0 0 0 6.7432 0.1252 -0.7632 H 0 0 0 0 0 0 5.4309 2.2412 -0.7517 H 0 0 0 0 0 0 -1.4740 -0.3394 -2.9229 H 0 0 0 0 0 0 -5.0809 -0.0537 0.8239 H 0 0 0 0 0 0 -5.7582 -0.7214 -1.9395 H 0 0 0 0 0 0 -5.8720 0.9611 -1.4489 H 0 0 0 0 0 0 -8.0671 -0.1482 -1.0760 H 0 0 0 0 0 0 -7.3074 -1.4101 -0.1137 H 0 0 0 0 0 0 -8.1792 0.3062 1.1650 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > src_clustered_3D_MM.sdf > ZINC03834090 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -110.114 > 4.73075e-05 > 1 $$$$ ZINC03815560 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.2143 4.4131 -0.0452 C 0 0 0 0 0 0 3.6882 3.3529 -1.0193 C 0 0 0 0 0 0 2.7304 2.3606 -0.3458 C 0 0 0 0 0 0 2.2046 1.2943 -1.3255 C 0 0 0 0 0 0 1.2959 0.3384 -0.6603 N 0 0 0 0 0 0 1.8670 -0.8512 -0.0895 C 0 0 0 0 0 0 1.0058 -1.7704 0.5323 C 0 0 0 0 0 0 -0.4175 -1.4789 0.5766 C 0 0 0 0 0 0 -0.9202 -0.3484 0.0441 C 0 0 0 0 0 0 -0.0397 0.6328 -0.6071 C 0 0 0 0 0 0 -0.4914 1.6795 -1.0812 O 0 0 0 0 0 0 -2.3674 -0.0925 0.1196 C 0 0 0 0 0 0 -3.2158 -0.5089 -0.9332 C 0 0 0 0 0 0 -4.5935 -0.2210 -0.8781 C 0 0 0 0 0 0 -5.1275 0.4879 0.2151 C 0 0 0 0 0 0 -4.2812 0.9130 1.2571 C 0 0 0 0 0 0 -2.9020 0.6303 1.2120 C 0 0 0 0 0 0 -1.8945 1.1694 2.5102 Cl 0 0 0 0 0 0 -2.5971 -1.3814 -2.2922 Cl 0 0 0 0 0 0 1.5809 -2.9241 1.0875 C 0 0 0 0 0 0 2.9027 -3.1478 1.0346 N 0 0 0 0 0 0 3.6169 -2.2262 0.4276 C 0 0 0 0 0 0 3.1949 -1.1072 -0.1226 N 0 0 0 0 0 0 4.9507 -2.4527 0.3683 N 0 0 0 0 0 0 4.8903 5.1038 -0.5500 H 0 0 0 0 0 0 3.3982 4.9991 0.3788 H 0 0 0 0 0 0 4.7624 3.9556 0.7790 H 0 0 0 0 0 0 4.5309 2.8126 -1.4527 H 0 0 0 0 0 0 3.1795 3.8472 -1.8482 H 0 0 0 0 0 0 1.8901 2.9070 0.0859 H 0 0 0 0 0 0 3.2419 1.8712 0.4845 H 0 0 0 0 0 0 3.0422 0.7662 -1.7819 H 0 0 0 0 0 0 1.7090 1.7792 -2.1685 H 0 0 0 0 0 0 -1.0673 -2.1983 1.0550 H 0 0 0 0 0 0 -5.2401 -0.5425 -1.6819 H 0 0 0 0 0 0 -6.1843 0.7102 0.2516 H 0 0 0 0 0 0 -4.6877 1.4627 2.0938 H 0 0 0 0 0 0 0.9776 -3.6707 1.5828 H 0 0 0 0 0 0 5.5366 -1.6717 0.1260 H 0 0 0 0 0 0 5.3176 -3.1701 0.9707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 23 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 20 2 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > src_clustered_3D_MM.sdf > ZINC03815560 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -101.042 > 8.51915e-05 > 1 $$$$ ZINC03815548 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -5.1393 0.5514 0.2110 C 0 0 0 0 0 0 -4.2921 0.9365 1.2677 C 0 0 0 0 0 0 -2.9172 0.6338 1.2222 C 0 0 0 0 0 0 -2.3879 -0.0689 0.1142 C 0 0 0 0 0 0 -3.2370 -0.4453 -0.9530 C 0 0 0 0 0 0 -4.6104 -0.1375 -0.8974 C 0 0 0 0 0 0 -2.6248 -1.2934 -2.3304 Cl 0 0 0 0 0 0 -0.9444 -0.3454 0.0393 C 0 0 0 0 0 0 -0.4580 -1.4834 0.5712 C 0 0 0 0 0 0 0.9610 -1.7953 0.5276 C 0 0 0 0 0 0 1.5195 -2.9591 1.0788 C 0 0 0 0 0 0 2.8378 -3.2020 1.0233 N 0 0 0 0 0 0 3.5652 -2.2889 0.4192 C 0 0 0 0 0 0 3.1593 -1.1627 -0.1288 N 0 0 0 0 0 0 1.8356 -0.8866 -0.0904 C 0 0 0 0 0 0 1.2829 0.3138 -0.6562 N 0 0 0 0 0 0 -0.0489 0.6255 -0.6069 C 0 0 0 0 0 0 -0.4844 1.6778 -1.0837 O 0 0 0 0 0 0 2.2085 1.2618 -1.3103 C 0 0 0 0 0 0 2.7711 2.2937 -0.3142 C 0 0 0 0 0 0 3.7323 3.2855 -0.9792 C 0 0 0 0 0 0 4.2290 4.1744 -0.0016 O 0 0 0 0 0 0 4.8955 -2.5347 0.3588 N 0 0 0 0 0 0 -1.9085 1.1244 2.5384 Cl 0 0 0 0 0 0 -6.1927 0.7890 0.2481 H 0 0 0 0 0 0 -4.6944 1.4710 2.1162 H 0 0 0 0 0 0 -5.2576 -0.4286 -1.7121 H 0 0 0 0 0 0 -1.1184 -2.1941 1.0481 H 0 0 0 0 0 0 0.9055 -3.6988 1.5712 H 0 0 0 0 0 0 3.0284 0.7217 -1.7841 H 0 0 0 0 0 0 1.7197 1.7777 -2.1385 H 0 0 0 0 0 0 1.9507 2.8446 0.1489 H 0 0 0 0 0 0 3.2905 1.7754 0.4934 H 0 0 0 0 0 0 4.5660 2.7593 -1.4467 H 0 0 0 0 0 0 3.2200 3.8513 -1.7589 H 0 0 0 0 0 0 4.7946 4.8079 -0.4183 H 0 0 0 0 0 0 5.4892 -1.7525 0.1407 H 0 0 0 0 0 0 5.2472 -3.2510 0.9716 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > src_clustered_3D_MM.sdf > ZINC03815548 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -100.921 > 4.389e-05 > 1 $$$$ ZINC03815553 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.5468 3.6682 -1.1514 C 0 0 0 0 0 0 2.6681 2.6614 -0.3954 C 0 0 0 0 0 0 1.5940 3.3953 0.4261 C 0 0 0 0 0 0 2.0759 1.6182 -1.3743 C 0 0 0 0 0 0 1.2800 0.5712 -0.6983 N 0 0 0 0 0 0 1.9954 -0.5035 -0.0662 C 0 0 0 0 0 0 1.2572 -1.4922 0.6051 C 0 0 0 0 0 0 -0.1919 -1.3887 0.6305 C 0 0 0 0 0 0 -0.8345 -0.3747 0.0198 C 0 0 0 0 0 0 -0.0864 0.6625 -0.7056 C 0 0 0 0 0 0 -0.6748 1.5781 -1.2885 O 0 0 0 0 0 0 -2.3037 -0.3109 0.0724 C 0 0 0 0 0 0 -3.0783 -0.9883 -0.8984 C 0 0 0 0 0 0 -4.4829 -0.8860 -0.8696 C 0 0 0 0 0 0 -5.1178 -0.1043 0.1147 C 0 0 0 0 0 0 -4.3462 0.5802 1.0732 C 0 0 0 0 0 0 -2.9411 0.4846 1.0537 C 0 0 0 0 0 0 -2.0274 1.3381 2.2491 Cl 0 0 0 0 0 0 -2.3348 -1.9537 -2.1256 Cl 0 0 0 0 0 0 1.9732 -2.5331 1.2166 C 0 0 0 0 0 0 3.3126 -2.5912 1.1665 N 0 0 0 0 0 0 3.9055 -1.6136 0.5180 C 0 0 0 0 0 0 3.3450 -0.5949 -0.0991 N 0 0 0 0 0 0 5.2579 -1.6662 0.4727 N 0 0 0 0 0 0 2.9640 4.2413 -1.8735 H 0 0 0 0 0 0 4.0155 4.3757 -0.4666 H 0 0 0 0 0 0 4.3462 3.1631 -1.6945 H 0 0 0 0 0 0 3.3177 2.1392 0.3090 H 0 0 0 0 0 0 1.0461 2.7141 1.0774 H 0 0 0 0 0 0 2.0393 4.1570 1.0665 H 0 0 0 0 0 0 0.8684 3.8892 -0.2218 H 0 0 0 0 0 0 2.8843 1.1384 -1.9275 H 0 0 0 0 0 0 1.5021 2.1301 -2.1484 H 0 0 0 0 0 0 -0.7453 -2.1517 1.1598 H 0 0 0 0 0 0 -5.0728 -1.4062 -1.6104 H 0 0 0 0 0 0 -6.1953 -0.0252 0.1308 H 0 0 0 0 0 0 -4.8309 1.1857 1.8255 H 0 0 0 0 0 0 1.4684 -3.3265 1.7479 H 0 0 0 0 0 0 5.7178 -1.0735 -0.1974 H 0 0 0 0 0 0 5.6896 -2.5365 0.7342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 23 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 20 2 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > src_clustered_3D_MM.sdf > ZINC03815553 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -104.625 > 9.14071e-05 > 1 $$$$ ZINC03815522 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -5.3129 -3.3492 -1.1304 C 0 0 0 0 0 0 -4.2427 -3.1589 -0.0493 C 0 0 0 0 0 0 -3.0610 -2.5043 -0.5946 N 0 0 0 0 0 0 -1.9892 -2.1971 0.1425 C 0 0 0 0 0 0 -1.9062 -2.4422 1.3409 O 0 0 0 0 0 0 -1.0323 -1.5868 -0.5678 N 0 0 0 0 0 0 0.2184 -1.0495 -0.0458 C 0 0 2 0 0 0 0.2524 0.4963 -0.2739 C 0 0 2 0 0 0 1.6174 1.1043 0.1261 C 0 0 0 0 0 0 2.7683 0.3438 -0.5375 C 0 0 1 0 0 0 4.1402 0.8724 -0.0792 C 0 0 0 0 0 0 5.1978 -1.2833 -0.4962 C 0 0 2 0 0 0 3.8235 -1.9229 -0.7999 C 0 0 0 0 0 0 2.6473 -1.1447 -0.1849 C 0 0 2 0 0 0 1.3785 -1.6650 -0.6914 N 0 0 1 0 0 0 5.6255 -1.5148 0.8616 N 0 0 0 0 0 0 -0.9799 1.2802 0.3139 C 0 0 0 0 0 0 -0.7688 1.8541 1.7473 C 0 0 1 0 0 0 -1.9961 2.6249 2.2570 C 0 0 0 0 0 0 -2.3755 3.7581 1.2985 C 0 0 0 0 0 0 -2.6533 3.1957 -0.0989 C 0 0 0 0 0 0 -1.4572 2.4004 -0.6522 C 0 0 2 0 0 0 -1.9764 1.7067 -2.2163 Cl 0 0 0 0 0 0 -0.4170 0.5624 2.9252 Cl 0 0 0 0 0 0 5.2197 0.1489 -0.7496 N 0 0 1 0 0 0 -4.9473 -3.9711 -1.9482 H 0 0 0 0 0 0 -5.6338 -2.3935 -1.5461 H 0 0 0 0 0 0 -6.1945 -3.8388 -0.7151 H 0 0 0 0 0 0 -4.6405 -2.5606 0.7728 H 0 0 0 0 0 0 -3.9576 -4.1241 0.3737 H 0 0 0 0 0 0 -3.0681 -2.2736 -1.5737 H 0 0 0 0 0 0 -1.2007 -1.4147 -1.5442 H 0 0 0 0 0 0 0.2903 -1.2629 1.0227 H 0 0 0 0 0 0 0.2176 0.6016 -1.3575 H 0 0 0 0 0 0 1.6617 2.1571 -0.1519 H 0 0 0 0 0 0 1.7572 1.0498 1.2052 H 0 0 0 0 0 0 2.6875 0.4673 -1.6194 H 0 0 0 0 0 0 4.2316 1.9325 -0.3186 H 0 0 0 0 0 0 4.2449 0.7874 1.0032 H 0 0 0 0 0 0 5.9454 -1.7489 -1.1418 H 0 0 0 0 0 0 3.6967 -1.9594 -1.8832 H 0 0 0 0 0 0 3.8129 -2.9613 -0.4651 H 0 0 0 0 0 0 2.6820 -1.2704 0.8991 H 0 0 0 0 0 0 1.3530 -2.6584 -0.4985 H 0 0 0 0 0 0 6.5215 -1.0670 0.9931 H 0 0 0 0 0 0 4.9954 -1.0643 1.5061 H 0 0 0 0 0 0 -1.8276 0.6031 0.3965 H 0 0 0 0 0 0 0.0823 2.5347 1.7646 H 0 0 0 0 0 0 -1.7933 3.0319 3.2485 H 0 0 0 0 0 0 -2.8385 1.9408 2.3736 H 0 0 0 0 0 0 -1.5729 4.4955 1.2533 H 0 0 0 0 0 0 -3.2572 4.2810 1.6714 H 0 0 0 0 0 0 -2.9066 4.0080 -0.7815 H 0 0 0 0 0 0 -3.5315 2.5493 -0.0561 H 0 0 0 0 0 0 -0.6324 3.0821 -0.8643 H 0 0 0 0 0 0 5.1216 0.2910 -1.7486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 25 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 25 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 25 56 1 0 0 0 M END > src_clustered_3D_MM.sdf > ZINC03815522 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_6_15_8_33 > 8_R_7_17_9_34 > 10_S_14_11_9_37 > 12_R_25_16_13_40 > 14_S_15_10_13_43 > 18_R_24_17_19_48 > 22_S_23_17_21_55 > 4.76493 > 9.31574e-05 > 1 $$$$ ZINC03834091 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -4.1615 3.9255 0.2881 C 0 0 0 0 0 0 -3.5257 2.9316 1.0719 O 0 0 0 0 0 0 -2.7077 2.0598 0.4728 C 0 0 0 0 0 0 -2.4561 2.0328 -0.7340 O 0 0 0 0 0 0 -2.1000 1.0655 1.4617 C 0 0 0 0 0 0 -1.1676 0.1606 0.7755 N 0 0 0 0 0 0 -1.7268 -0.9764 0.1108 C 0 0 0 0 0 0 -0.8622 -1.8048 -0.6221 C 0 0 0 0 0 0 0.5532 -1.4701 -0.6721 C 0 0 0 0 0 0 1.0434 -0.3885 -0.0338 C 0 0 0 0 0 0 0.1537 0.4979 0.7310 C 0 0 0 0 0 0 0.5808 1.5026 1.3078 O 0 0 0 0 0 0 2.4812 -0.0863 -0.1146 C 0 0 0 0 0 0 3.3589 -0.5499 0.8936 C 0 0 0 0 0 0 4.7271 -0.2201 0.8375 C 0 0 0 0 0 0 5.2228 0.5769 -0.2122 C 0 0 0 0 0 0 4.3473 1.0482 -1.2092 C 0 0 0 0 0 0 2.9773 0.7244 -1.1626 C 0 0 0 0 0 0 1.9342 1.3240 -2.4045 Cl 0 0 0 0 0 0 2.7883 -1.5324 2.1977 Cl 0 0 0 0 0 0 -1.4273 -2.9139 -1.2700 C 0 0 0 0 0 0 -2.7394 -3.1838 -1.1885 N 0 0 0 0 0 0 -3.4541 -2.3510 -0.4643 C 0 0 0 0 0 0 -3.0427 -1.2812 0.1840 N 0 0 0 0 0 0 -4.7762 -2.6299 -0.3732 N 0 0 0 0 0 0 -3.4247 4.5633 -0.2022 H 0 0 0 0 0 0 -4.7927 3.4720 -0.4772 H 0 0 0 0 0 0 -4.7891 4.5532 0.9204 H 0 0 0 0 0 0 -1.6089 1.6146 2.2651 H 0 0 0 0 0 0 -2.9023 0.4968 1.9306 H 0 0 0 0 0 0 1.2069 -2.1177 -1.2391 H 0 0 0 0 0 0 5.3960 -0.5781 1.6069 H 0 0 0 0 0 0 6.2724 0.8308 -0.2497 H 0 0 0 0 0 0 4.7240 1.6653 -2.0122 H 0 0 0 0 0 0 -0.8232 -3.5913 -1.8555 H 0 0 0 0 0 0 -5.3719 -1.8858 -0.0522 H 0 0 0 0 0 0 -5.1416 -3.2839 -1.0447 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 24 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 21 2 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 M END > src_clustered_3D_MM.sdf > ZINC03834091 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -148.943 > 0.000110618 > 1 $$$$ ZINC03815567 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 6.2002 -3.0061 0.4958 C 0 0 0 0 0 0 4.1346 -3.9348 -0.4512 C 0 0 0 0 0 0 4.0552 -1.8789 0.9403 C 0 0 0 0 0 0 2.8687 -1.1619 0.2728 C 0 0 0 0 0 0 2.0882 -0.2729 1.2615 C 0 0 0 0 0 0 0.9251 0.3687 0.6145 N 0 0 0 0 0 0 1.0956 1.6826 0.0592 C 0 0 0 0 0 0 -0.0176 2.3083 -0.5206 C 0 0 0 0 0 0 -1.2872 1.5982 -0.5435 C 0 0 0 0 0 0 -1.4051 0.3488 -0.0517 C 0 0 0 0 0 0 -0.2479 -0.3318 0.5456 C 0 0 0 0 0 0 -0.3121 -1.4979 0.9482 O 0 0 0 0 0 0 -2.7081 -0.3330 -0.1056 C 0 0 0 0 0 0 -3.6557 -0.1316 0.9251 C 0 0 0 0 0 0 -4.8887 -0.8111 0.8853 C 0 0 0 0 0 0 -5.1760 -1.6984 -0.1697 C 0 0 0 0 0 0 -4.2256 -1.9128 -1.1866 C 0 0 0 0 0 0 -2.9894 -1.2383 -1.1561 C 0 0 0 0 0 0 -1.8406 -1.5314 -2.4165 Cl 0 0 0 0 0 0 -3.3283 0.9392 2.2428 Cl 0 0 0 0 0 0 0.1721 3.5866 -1.0701 C 0 0 0 0 0 0 1.3752 4.1811 -1.0514 N 0 0 0 0 0 0 2.3511 3.5046 -0.4919 C 0 0 0 0 0 0 2.2966 2.3053 0.0556 N 0 0 0 0 0 0 3.5637 4.1070 -0.4885 N 0 0 0 0 0 0 4.8415 -2.7029 -0.0165 N 0 3 0 0 0 0 6.1553 -3.6076 1.4057 H 0 0 0 0 0 0 6.7843 -3.5569 -0.2436 H 0 0 0 0 0 0 6.7488 -2.0905 0.7232 H 0 0 0 0 0 0 4.7423 -4.5045 -1.1562 H 0 0 0 0 0 0 3.9109 -4.5843 0.3972 H 0 0 0 0 0 0 3.1958 -3.7082 -0.9571 H 0 0 0 0 0 0 4.7039 -1.1172 1.3779 H 0 0 0 0 0 0 3.7090 -2.4986 1.7703 H 0 0 0 0 0 0 2.1788 -1.8895 -0.1556 H 0 0 0 0 0 0 3.2234 -0.5441 -0.5543 H 0 0 0 0 0 0 2.7474 0.4798 1.6954 H 0 0 0 0 0 0 1.7624 -0.8617 2.1216 H 0 0 0 0 0 0 -2.1414 2.1023 -0.9754 H 0 0 0 0 0 0 -5.6146 -0.6525 1.6703 H 0 0 0 0 0 0 -6.1232 -2.2184 -0.1958 H 0 0 0 0 0 0 -4.4439 -2.5989 -1.9925 H 0 0 0 0 0 0 -0.6381 4.1279 -1.5362 H 0 0 0 0 0 0 4.2249 3.7867 0.1968 H 0 0 0 0 0 0 3.5563 5.0924 -0.7015 H 0 0 0 0 0 0 4.9760 -2.1341 -0.8428 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 26 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 24 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 21 2 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 M CHG 1 26 1 M END > src_clustered_3D_MM.sdf > ZINC03815567 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -76.374 > 6.43804e-05 > 1 $$$$ ZINC03834094 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.7334 1.5045 -2.3577 C 0 0 0 0 0 0 0.8886 2.4225 -1.1561 C 0 0 0 0 0 0 1.8331 3.4689 -1.2094 C 0 0 0 0 0 0 1.9929 4.3402 -0.1166 C 0 0 0 0 0 0 1.2055 4.1690 1.0356 C 0 0 0 0 0 0 0.2645 3.1243 1.0935 C 0 0 0 0 0 0 0.0989 2.2388 0.0068 C 0 0 0 0 0 0 -0.8813 1.1436 0.1135 C 0 0 0 0 0 0 -2.2436 1.4082 -0.0954 C 0 0 0 0 0 0 -3.1612 0.3533 0.0140 C 0 0 0 0 0 0 -4.5326 0.5494 -0.1911 C 0 0 0 0 0 0 -5.4067 -0.4574 -0.0767 N 0 0 0 0 0 0 -4.8891 -1.6230 0.2453 C 0 0 0 0 0 0 -3.6255 -1.9236 0.4559 N 0 0 0 0 0 0 -2.7345 -0.9251 0.3347 C 0 0 0 0 0 0 -1.4293 -1.1732 0.5432 N 0 0 0 0 0 0 -0.5110 -0.1908 0.4069 C 0 0 0 0 0 0 0.8702 -0.4080 0.6468 N 0 0 0 0 0 0 1.6384 -1.3806 0.1387 C 0 0 0 0 0 0 1.2614 -2.2043 -0.6896 O 0 0 0 0 0 0 2.9039 -1.3112 0.5916 N 0 0 0 0 0 0 4.0517 -2.1510 0.2260 C 0 0 0 0 0 0 4.3740 -2.0133 -1.2763 C 0 0 0 0 0 0 5.2574 -1.6455 1.0382 C 0 0 0 0 0 0 3.7913 -3.6267 0.5918 C 0 0 0 0 0 0 -5.7766 -2.6434 0.3755 N 0 0 0 0 0 0 -0.3182 1.3748 -2.6141 H 0 0 0 0 0 0 1.2389 1.9086 -3.2349 H 0 0 0 0 0 0 1.1578 0.5222 -2.1501 H 0 0 0 0 0 0 2.4392 3.6113 -2.0928 H 0 0 0 0 0 0 2.7158 5.1421 -0.1652 H 0 0 0 0 0 0 1.3221 4.8399 1.8746 H 0 0 0 0 0 0 -0.3337 3.0024 1.9855 H 0 0 0 0 0 0 -2.5700 2.4091 -0.3384 H 0 0 0 0 0 0 -4.9362 1.5182 -0.4467 H 0 0 0 0 0 0 1.3341 0.3436 1.1241 H 0 0 0 0 0 0 3.1030 -0.6040 1.2779 H 0 0 0 0 0 0 4.5339 -0.9727 -1.5601 H 0 0 0 0 0 0 5.2752 -2.5678 -1.5397 H 0 0 0 0 0 0 3.5695 -2.4034 -1.9013 H 0 0 0 0 0 0 5.0813 -1.7243 2.1119 H 0 0 0 0 0 0 6.1537 -2.2266 0.8161 H 0 0 0 0 0 0 5.4862 -0.6028 0.8139 H 0 0 0 0 0 0 2.9727 -4.0515 0.0091 H 0 0 0 0 0 0 4.6695 -4.2436 0.3991 H 0 0 0 0 0 0 3.5347 -3.7410 1.6455 H 0 0 0 0 0 0 -5.3949 -3.5751 0.3935 H 0 0 0 0 0 0 -6.6961 -2.5024 -0.0074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > src_clustered_3D_MM.sdf > ZINC03834094 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -157.343 > 5.23084e-05 > 1 $$$$ ZINC03815511 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.1649 -2.9764 -0.7433 C 0 0 0 0 0 0 -4.1964 -1.8332 0.2917 C 0 0 0 0 0 0 -5.0687 -2.2683 1.4827 C 0 0 0 0 0 0 -4.8039 -0.5571 -0.3275 C 0 0 0 0 0 0 -2.8516 -1.5663 0.8175 N 0 0 0 0 0 0 -1.7605 -1.1532 0.1480 C 0 0 0 0 0 0 -1.7453 -0.9531 -1.0634 O 0 0 0 0 0 0 -0.7093 -0.9601 0.9578 N 0 0 0 0 0 0 0.6139 -0.6138 0.5808 C 0 0 0 0 0 0 0.8973 0.5777 -0.1417 C 0 0 0 0 0 0 2.2404 0.8207 -0.4740 C 0 0 0 0 0 0 3.2245 -0.0786 -0.0410 C 0 0 0 0 0 0 4.5787 0.1113 -0.3421 C 0 0 0 0 0 0 5.5140 -0.7448 0.0878 N 0 0 0 0 0 0 5.0719 -1.7558 0.8032 C 0 0 0 0 0 0 3.8300 -2.0370 1.1386 N 0 0 0 0 0 0 2.8817 -1.1879 0.7084 C 0 0 0 0 0 0 1.5956 -1.4291 1.0231 N 0 0 0 0 0 0 6.0222 -2.6183 1.2494 N 0 0 0 0 0 0 -0.1251 1.5625 -0.5531 C 0 0 0 0 0 0 -0.9759 2.1721 0.3988 C 0 0 0 0 0 0 -1.9647 3.0904 -0.0020 C 0 0 0 0 0 0 -2.1140 3.4194 -1.3619 C 0 0 0 0 0 0 -1.2634 2.8321 -2.3166 C 0 0 0 0 0 0 -0.2747 1.9141 -1.9147 C 0 0 0 0 0 0 0.5475 1.3789 -2.8499 F 0 0 0 0 0 0 -0.8461 1.8764 1.7153 F 0 0 0 0 0 0 -3.7126 -3.8793 -0.3318 H 0 0 0 0 0 0 -5.1701 -3.2362 -1.0768 H 0 0 0 0 0 0 -3.5974 -2.7035 -1.6340 H 0 0 0 0 0 0 -5.1267 -1.4908 2.2457 H 0 0 0 0 0 0 -6.0900 -2.4844 1.1655 H 0 0 0 0 0 0 -4.6817 -3.1714 1.9568 H 0 0 0 0 0 0 -4.2510 -0.2298 -1.2091 H 0 0 0 0 0 0 -5.8339 -0.7234 -0.6445 H 0 0 0 0 0 0 -4.8084 0.2713 0.3816 H 0 0 0 0 0 0 -2.7550 -1.6946 1.8105 H 0 0 0 0 0 0 -0.7982 -1.2670 1.9089 H 0 0 0 0 0 0 2.5101 1.6971 -1.0459 H 0 0 0 0 0 0 4.9190 0.9540 -0.9260 H 0 0 0 0 0 0 5.7044 -3.5080 1.5969 H 0 0 0 0 0 0 6.9315 -2.5589 0.8224 H 0 0 0 0 0 0 -2.6086 3.5393 0.7398 H 0 0 0 0 0 0 -2.8751 4.1205 -1.6717 H 0 0 0 0 0 0 -1.3655 3.0793 -3.3630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 M END > src_clustered_3D_MM.sdf > ZINC03815511 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -167.339 > 0.000104017 > 1 $$$$ ZINC03815515 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -5.0110 1.2192 -0.6469 C 0 0 0 0 0 0 -4.3993 2.2184 0.3568 C 0 0 0 0 0 0 -5.2262 2.1850 1.6544 C 0 0 0 0 0 0 -4.4313 3.6501 -0.2160 C 0 0 0 0 0 0 -3.0290 1.8269 0.7089 N 0 0 0 0 0 0 -1.9621 1.7063 -0.0973 C 0 0 0 0 0 0 -1.9768 1.9404 -1.3011 O 0 0 0 0 0 0 -0.8765 1.2759 0.5592 N 0 0 0 0 0 0 0.4064 0.9221 -0.0357 C 0 0 2 0 0 0 0.6758 -0.6009 0.1939 C 0 0 2 0 0 0 2.0961 -1.0140 -0.2618 C 0 0 0 0 0 0 3.1512 -0.0817 0.3374 C 0 0 1 0 0 0 4.5736 -0.4234 -0.1548 C 0 0 0 0 0 0 5.2765 1.8489 -0.0128 C 0 0 1 0 0 0 3.8921 2.3082 0.4908 C 0 0 0 0 0 0 2.7975 1.3658 -0.0371 C 0 0 2 0 0 0 1.4986 1.7098 0.5374 N 0 0 1 0 0 0 6.3161 2.6523 0.5726 N 0 0 0 0 0 0 -0.4578 -1.5566 -0.3356 C 0 0 0 0 0 0 -0.2221 -2.1237 -1.7674 C 0 0 1 0 0 0 -1.3499 -3.0645 -2.2182 C 0 0 0 0 0 0 -1.5370 -4.2188 -1.2286 C 0 0 0 0 0 0 -1.8415 -3.6705 0.1689 C 0 0 0 0 0 0 -0.7470 -2.7090 0.6659 C 0 0 2 0 0 0 -1.3061 -2.0550 2.2334 Cl 0 0 0 0 0 0 -0.0963 -0.8169 -2.9746 Cl 0 0 0 0 0 0 5.5462 0.4966 0.4296 N 0 0 1 0 0 0 -4.9724 0.1966 -0.2702 H 0 0 0 0 0 0 -6.0557 1.4543 -0.8526 H 0 0 0 0 0 0 -4.4884 1.2348 -1.6044 H 0 0 0 0 0 0 -4.8340 2.8783 2.3997 H 0 0 0 0 0 0 -6.2640 2.4654 1.4684 H 0 0 0 0 0 0 -5.2365 1.1892 2.0999 H 0 0 0 0 0 0 -3.8964 3.7199 -1.1641 H 0 0 0 0 0 0 -5.4540 3.9780 -0.4049 H 0 0 0 0 0 0 -3.9778 4.3673 0.4689 H 0 0 0 0 0 0 -2.8872 1.6035 1.6791 H 0 0 0 0 0 0 -0.9557 1.0931 1.5449 H 0 0 0 0 0 0 0.3838 1.1301 -1.1075 H 0 0 0 0 0 0 0.7048 -0.7004 1.2783 H 0 0 0 0 0 0 2.1812 -0.9622 -1.3466 H 0 0 0 0 0 0 2.3048 -2.0434 0.0291 H 0 0 0 0 0 0 3.1289 -0.1867 1.4241 H 0 0 0 0 0 0 4.8352 -1.4412 0.1369 H 0 0 0 0 0 0 4.6313 -0.3810 -1.2438 H 0 0 0 0 0 0 5.3362 1.9088 -1.1020 H 0 0 0 0 0 0 3.6945 3.3291 0.1619 H 0 0 0 0 0 0 3.8751 2.3247 1.5824 H 0 0 0 0 0 0 2.7504 1.4653 -1.1235 H 0 0 0 0 0 0 1.3156 2.6873 0.3508 H 0 0 0 0 0 0 7.2086 2.2951 0.2594 H 0 0 0 0 0 0 6.2574 3.5998 0.2255 H 0 0 0 0 0 0 -1.3920 -1.0029 -0.3990 H 0 0 0 0 0 0 0.7135 -2.6813 -1.8085 H 0 0 0 0 0 0 -2.2814 -2.5038 -2.3132 H 0 0 0 0 0 0 -1.1287 -3.4603 -3.2104 H 0 0 0 0 0 0 -2.3508 -4.8649 -1.5603 H 0 0 0 0 0 0 -0.6396 -4.8385 -1.2010 H 0 0 0 0 0 0 -2.8004 -3.1500 0.1474 H 0 0 0 0 0 0 -1.9587 -4.4951 0.8733 H 0 0 0 0 0 0 0.1693 -3.2677 0.8618 H 0 0 0 0 0 0 5.4511 0.4739 1.4370 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 27 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 14 27 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 50 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 59 1 0 0 0 23 60 1 0 0 0 24 25 1 0 0 0 24 61 1 0 0 0 27 62 1 0 0 0 M END > src_clustered_3D_MM.sdf > ZINC03815515 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 9_R_8_17_10_39 > 10_R_9_19_11_40 > 12_S_16_13_11_43 > 14_S_27_18_15_46 > 16_S_17_12_15_49 > 20_R_26_19_21_54 > 24_S_25_19_23_61 > 6.47525 > 9.28188e-05 > 1 $$$$ ZINC03815526 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.8912 0.5064 -0.2043 C 0 0 0 0 0 0 4.7072 -0.9509 0.2687 C 0 0 0 0 0 0 5.7112 -1.2337 1.4004 C 0 0 0 0 0 0 4.9748 -1.9348 -0.8887 C 0 0 0 0 0 0 3.3632 -1.1510 0.8253 N 0 0 0 0 0 0 2.1760 -1.0070 0.2097 C 0 0 0 0 0 0 2.0613 -0.6933 -0.9711 O 0 0 0 0 0 0 1.1445 -1.2182 1.0396 N 0 0 0 0 0 0 -0.2390 -1.2231 0.7229 C 0 0 0 0 0 0 -0.8774 -0.0866 0.1546 C 0 0 0 0 0 0 -2.2592 -0.1767 -0.0805 C 0 0 0 0 0 0 -2.9365 -1.3501 0.2773 C 0 0 0 0 0 0 -4.3110 -1.5028 0.0572 C 0 0 0 0 0 0 -4.9527 -2.6225 0.4132 N 0 0 0 0 0 0 -4.2083 -3.5484 0.9769 C 0 0 0 0 0 0 -2.9153 -3.5173 1.2243 N 0 0 0 0 0 0 -2.2593 -2.4009 0.8665 C 0 0 0 0 0 0 -0.9365 -2.3158 1.1003 N 0 0 0 0 0 0 -4.8617 -4.6802 1.3488 N 0 0 0 0 0 0 -0.1795 1.1701 -0.1877 C 0 0 0 0 0 0 0.3542 2.0128 0.8195 C 0 0 0 0 0 0 1.0431 3.1923 0.4768 C 0 0 0 0 0 0 1.2061 3.5524 -0.8728 C 0 0 0 0 0 0 0.6691 2.7314 -1.8802 C 0 0 0 0 0 0 -0.0208 1.5519 -1.5426 C 0 0 0 0 0 0 -0.7837 0.4193 -3.0357 Br 0 0 0 0 0 0 0.1669 1.6277 2.4950 Cl 0 0 0 0 0 0 4.6782 1.2184 0.5936 H 0 0 0 0 0 0 5.9127 0.6864 -0.5408 H 0 0 0 0 0 0 4.2357 0.7481 -1.0421 H 0 0 0 0 0 0 5.6234 -2.2562 1.7706 H 0 0 0 0 0 0 6.7388 -1.1034 1.0577 H 0 0 0 0 0 0 5.5663 -0.5602 2.2462 H 0 0 0 0 0 0 4.3205 -1.7481 -1.7414 H 0 0 0 0 0 0 5.9993 -1.8490 -1.2522 H 0 0 0 0 0 0 4.8221 -2.9697 -0.5806 H 0 0 0 0 0 0 3.3454 -1.4107 1.7970 H 0 0 0 0 0 0 1.3570 -1.6008 1.9427 H 0 0 0 0 0 0 -2.7897 0.6506 -0.5297 H 0 0 0 0 0 0 -4.9034 -0.7252 -0.4024 H 0 0 0 0 0 0 -4.2954 -5.4833 1.5670 H 0 0 0 0 0 0 -5.7824 -4.8229 0.9684 H 0 0 0 0 0 0 1.4479 3.8221 1.2556 H 0 0 0 0 0 0 1.7389 4.4549 -1.1351 H 0 0 0 0 0 0 0.7883 2.9979 -2.9201 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 M END > src_clustered_3D_MM.sdf > ZINC03815526 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -165.929 > 0.000136359 > 1 $$$$ ZINC03815518 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.3413 5.8409 1.0359 C 0 0 0 0 0 0 0.1365 5.1395 0.3979 C 0 0 0 0 0 0 0.2027 3.6983 0.6031 N 0 0 0 0 0 0 -0.7203 2.8489 0.1309 C 0 0 0 0 0 0 -1.6853 3.2311 -0.5224 O 0 0 0 0 0 0 -0.4254 1.5725 0.4141 N 0 0 0 0 0 0 -1.1810 0.4011 0.1340 C 0 0 0 0 0 0 -0.4207 -0.7733 -0.1008 C 0 0 0 0 0 0 -1.1274 -1.9648 -0.3332 C 0 0 0 0 0 0 -2.5287 -1.9398 -0.3110 C 0 0 0 0 0 0 -3.2875 -3.0945 -0.5403 C 0 0 0 0 0 0 -4.6250 -3.0691 -0.5086 N 0 0 0 0 0 0 -5.1632 -1.8950 -0.2593 C 0 0 0 0 0 0 -4.5538 -0.7531 -0.0226 N 0 0 0 0 0 0 -3.2106 -0.7616 -0.0573 C 0 0 0 0 0 0 -2.5319 0.3748 0.1780 N 0 0 0 0 0 0 -6.5213 -1.8655 -0.2326 N 0 0 0 0 0 0 1.0552 -0.7966 -0.1179 C 0 0 0 0 0 0 1.7835 -0.0676 -1.0816 C 0 0 0 0 0 0 3.1910 -0.0795 -1.1028 C 0 0 0 0 0 0 3.8860 -0.8490 -0.1374 C 0 0 0 0 0 0 3.1758 -1.5962 0.8346 C 0 0 0 0 0 0 1.7684 -1.5592 0.8298 C 0 0 0 0 0 0 3.7691 -2.3704 1.8081 O 0 0 0 0 0 0 5.1865 -2.4581 1.8306 C 0 0 0 0 0 0 3.7996 0.6780 -2.0798 O 0 0 0 0 0 0 5.2167 0.6544 -2.1688 C 0 0 0 0 0 0 1.2845 6.9185 0.8777 H 0 0 0 0 0 0 1.3787 5.6696 2.1122 H 0 0 0 0 0 0 2.2800 5.4951 0.6019 H 0 0 0 0 0 0 0.1010 5.3518 -0.6726 H 0 0 0 0 0 0 -0.7927 5.5226 0.8245 H 0 0 0 0 0 0 0.9779 3.3465 1.1382 H 0 0 0 0 0 0 0.4847 1.3916 0.7971 H 0 0 0 0 0 0 -0.5933 -2.8836 -0.5288 H 0 0 0 0 0 0 -2.8235 -4.0481 -0.7451 H 0 0 0 0 0 0 -6.9620 -1.0371 0.1326 H 0 0 0 0 0 0 -7.0122 -2.7432 -0.2075 H 0 0 0 0 0 0 1.2569 0.5151 -1.8252 H 0 0 0 0 0 0 4.9630 -0.8660 -0.1427 H 0 0 0 0 0 0 1.2319 -2.1273 1.5766 H 0 0 0 0 0 0 5.6436 -1.4833 2.0056 H 0 0 0 0 0 0 5.4930 -3.1155 2.6442 H 0 0 0 0 0 0 5.5751 -2.8798 0.9027 H 0 0 0 0 0 0 5.5346 1.2810 -3.0022 H 0 0 0 0 0 0 5.6797 1.0506 -1.2641 H 0 0 0 0 0 0 5.5883 -0.3542 -2.3550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > src_clustered_3D_MM.sdf > ZINC03815518 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -148.639 > 6.76778e-05 > 1 $$$$ ZINC03815345 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.4095 -2.8625 -0.7764 C 0 0 0 0 0 0 -4.3392 -1.7209 0.2585 C 0 0 0 0 0 0 -5.2425 -2.0791 1.4520 C 0 0 0 0 0 0 -4.8359 -0.3969 -0.3591 C 0 0 0 0 0 0 -2.9749 -1.5713 0.7806 N 0 0 0 0 0 0 -1.8555 -1.2503 0.1075 C 0 0 0 0 0 0 -1.8274 -1.0562 -1.1037 O 0 0 0 0 0 0 -0.7902 -1.1450 0.9146 N 0 0 0 0 0 0 0.5529 -0.8729 0.5463 C 0 0 0 0 0 0 0.9077 0.3221 -0.1379 C 0 0 0 0 0 0 2.2697 0.5213 -0.4179 C 0 0 0 0 0 0 3.2007 -0.4349 0.0096 C 0 0 0 0 0 0 4.5700 -0.2957 -0.2482 C 0 0 0 0 0 0 5.4541 -1.2079 0.1741 N 0 0 0 0 0 0 4.9482 -2.2227 0.8400 C 0 0 0 0 0 0 3.6862 -2.4591 1.1326 N 0 0 0 0 0 0 2.7887 -1.5534 0.7092 C 0 0 0 0 0 0 1.4855 -1.7450 0.9855 N 0 0 0 0 0 0 5.8466 -3.1428 1.2787 N 0 0 0 0 0 0 -0.0627 1.3584 -0.5527 C 0 0 0 0 0 0 -0.7472 2.1427 0.4102 C 0 0 0 0 0 0 -1.6918 3.1075 0.0109 C 0 0 0 0 0 0 -1.9653 3.3109 -1.3530 C 0 0 0 0 0 0 -1.2827 2.5508 -2.3187 C 0 0 0 0 0 0 -0.3365 1.5849 -1.9261 C 0 0 0 0 0 0 0.4807 0.6893 -3.1598 Cl 0 0 0 0 0 0 -0.4367 1.9505 2.1008 Cl 0 0 0 0 0 0 -4.0356 -3.8011 -0.3662 H 0 0 0 0 0 0 -5.4343 -3.0345 -1.1069 H 0 0 0 0 0 0 -3.8232 -2.6395 -1.6689 H 0 0 0 0 0 0 -5.2309 -1.2996 2.2151 H 0 0 0 0 0 0 -6.2795 -2.2061 1.1377 H 0 0 0 0 0 0 -4.9337 -3.0123 1.9252 H 0 0 0 0 0 0 -4.2596 -0.1186 -1.2426 H 0 0 0 0 0 0 -5.8774 -0.4735 -0.6730 H 0 0 0 0 0 0 -4.7666 0.4288 0.3497 H 0 0 0 0 0 0 -2.8873 -1.7091 1.7731 H 0 0 0 0 0 0 -0.8986 -1.4639 1.8599 H 0 0 0 0 0 0 2.5911 1.4036 -0.9525 H 0 0 0 0 0 0 4.9633 0.5507 -0.7920 H 0 0 0 0 0 0 5.4804 -4.0289 1.5851 H 0 0 0 0 0 0 6.7692 -3.1094 0.8782 H 0 0 0 0 0 0 -2.2077 3.6936 0.7575 H 0 0 0 0 0 0 -2.6935 4.0482 -1.6584 H 0 0 0 0 0 0 -1.4864 2.7011 -3.3689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 M END > src_clustered_3D_MM.sdf > ZINC03815345 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -164.75 > 7.96158e-05 > 1 $$$$ ZINC03815368 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.3705 2.6598 2.4387 C 0 0 0 0 0 0 0.2865 2.9462 1.0988 C 0 0 0 0 0 0 1.1869 4.0260 0.9950 C 0 0 0 0 0 0 1.8138 4.3112 -0.2299 C 0 0 0 0 0 0 1.5413 3.5175 -1.3571 C 0 0 0 0 0 0 0.6408 2.4369 -1.2654 C 0 0 0 0 0 0 0.0041 2.1412 -0.0336 C 0 0 0 0 0 0 -0.9220 0.9974 0.0757 C 0 0 0 0 0 0 -2.3041 1.2037 -0.0508 C 0 0 0 0 0 0 -3.1643 0.1029 0.0700 C 0 0 0 0 0 0 -4.5527 0.2402 -0.0496 C 0 0 0 0 0 0 -5.3717 -0.8105 0.0770 N 0 0 0 0 0 0 -4.7833 -1.9603 0.3256 C 0 0 0 0 0 0 -3.4972 -2.2072 0.4524 N 0 0 0 0 0 0 -2.6610 -1.1639 0.3182 C 0 0 0 0 0 0 -1.3357 -1.3559 0.4409 N 0 0 0 0 0 0 -0.4723 -0.3264 0.2931 C 0 0 0 0 0 0 0.9336 -0.4702 0.4294 N 0 0 0 0 0 0 1.7148 -1.4557 -0.0326 C 0 0 0 0 0 0 1.3252 -2.3975 -0.7159 O 0 0 0 0 0 0 3.0068 -1.2636 0.2928 N 0 0 0 0 0 0 4.1708 -2.0846 -0.0645 C 0 0 0 0 0 0 4.3612 -2.1283 -1.5947 C 0 0 0 0 0 0 5.4048 -1.4167 0.5678 C 0 0 0 0 0 0 4.0326 -3.5111 0.5057 C 0 0 0 0 0 0 -5.6139 -3.0259 0.4685 N 0 0 0 0 0 0 0.3703 1.5950 -2.5017 C 0 0 0 0 0 0 -0.1780 1.6333 2.7518 H 0 0 0 0 0 0 0.0050 3.3223 3.2189 H 0 0 0 0 0 0 -1.4492 2.8014 2.3704 H 0 0 0 0 0 0 1.4021 4.6443 1.8547 H 0 0 0 0 0 0 2.5025 5.1405 -0.3060 H 0 0 0 0 0 0 2.0281 3.7451 -2.2947 H 0 0 0 0 0 0 -2.6882 2.1968 -0.2348 H 0 0 0 0 0 0 -5.0144 1.1969 -0.2454 H 0 0 0 0 0 0 1.3937 0.3487 0.7856 H 0 0 0 0 0 0 3.2179 -0.4619 0.8615 H 0 0 0 0 0 0 4.4335 -1.1271 -2.0203 H 0 0 0 0 0 0 5.2703 -2.6665 -1.8648 H 0 0 0 0 0 0 3.5340 -2.6367 -2.0921 H 0 0 0 0 0 0 5.3216 -1.3634 1.6543 H 0 0 0 0 0 0 6.3144 -1.9753 0.3422 H 0 0 0 0 0 0 5.5496 -0.4018 0.1948 H 0 0 0 0 0 0 3.1971 -4.0494 0.0557 H 0 0 0 0 0 0 4.9286 -4.1026 0.3150 H 0 0 0 0 0 0 3.8700 -3.4998 1.5839 H 0 0 0 0 0 0 -5.1891 -3.9383 0.4313 H 0 0 0 0 0 0 -6.5598 -2.9166 0.1440 H 0 0 0 0 0 0 -0.6994 1.5445 -2.7059 H 0 0 0 0 0 0 0.8575 2.0106 -3.3839 H 0 0 0 0 0 0 0.7409 0.5788 -2.3632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > src_clustered_3D_MM.sdf > ZINC03815368 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -161.841 > 5.20043e-05 > 1 $$$$ ZINC03834096 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 5.4053 -1.3393 -0.8828 C 0 0 0 0 0 0 4.6594 -2.2142 0.1465 C 0 0 0 0 0 0 5.6561 -2.6732 1.2238 C 0 0 0 0 0 0 4.0274 -3.4592 -0.5108 C 0 0 0 0 0 0 3.6885 -1.4549 0.8759 O 0 0 0 0 0 0 2.6105 -0.8574 0.3161 C 0 0 0 0 0 0 2.3102 -0.8660 -0.8797 O 0 0 0 0 0 0 1.7638 -0.1316 1.3609 C 0 0 0 0 0 0 0.5770 0.4683 0.7362 N 0 0 0 0 0 0 0.7427 1.7403 0.1024 C 0 0 0 0 0 0 -0.3559 2.2865 -0.5802 C 0 0 0 0 0 0 -1.6033 1.5377 -0.6119 C 0 0 0 0 0 0 -1.7209 0.3403 -0.0036 C 0 0 0 0 0 0 -0.5802 -0.2539 0.7092 C 0 0 0 0 0 0 -0.6638 -1.3564 1.2588 O 0 0 0 0 0 0 -3.0004 -0.3837 -0.0642 C 0 0 0 0 0 0 -3.9484 -0.2323 0.9750 C 0 0 0 0 0 0 -5.1526 -0.9620 0.9367 C 0 0 0 0 0 0 -5.4120 -1.8485 -0.1261 C 0 0 0 0 0 0 -4.4633 -2.0083 -1.1542 C 0 0 0 0 0 0 -3.2560 -1.2834 -1.1257 C 0 0 0 0 0 0 -2.1157 -1.5086 -2.4060 Cl 0 0 0 0 0 0 -3.6666 0.8475 2.2964 Cl 0 0 0 0 0 0 -0.1754 3.5329 -1.1992 C 0 0 0 0 0 0 0.9947 4.1873 -1.1369 N 0 0 0 0 0 0 1.9512 3.5917 -0.4594 C 0 0 0 0 0 0 1.9052 2.4299 0.1585 N 0 0 0 0 0 0 3.1286 4.2570 -0.3874 N 0 0 0 0 0 0 5.8241 -0.4479 -0.4151 H 0 0 0 0 0 0 6.2276 -1.8880 -1.3426 H 0 0 0 0 0 0 4.7528 -1.0101 -1.6915 H 0 0 0 0 0 0 5.1648 -3.2801 1.9854 H 0 0 0 0 0 0 6.4604 -3.2717 0.7950 H 0 0 0 0 0 0 6.1131 -1.8221 1.7300 H 0 0 0 0 0 0 3.3329 -3.1952 -1.3084 H 0 0 0 0 0 0 4.7898 -4.1002 -0.9538 H 0 0 0 0 0 0 3.4778 -4.0557 0.2180 H 0 0 0 0 0 0 2.3710 0.6385 1.8353 H 0 0 0 0 0 0 1.4924 -0.8324 2.1502 H 0 0 0 0 0 0 -2.4407 1.9710 -1.1404 H 0 0 0 0 0 0 -5.8764 -0.8423 1.7299 H 0 0 0 0 0 0 -6.3352 -2.4093 -0.1499 H 0 0 0 0 0 0 -4.6571 -2.6927 -1.9675 H 0 0 0 0 0 0 -0.9751 4.0102 -1.7461 H 0 0 0 0 0 0 3.9316 3.7198 -0.1079 H 0 0 0 0 0 0 3.2568 5.0085 -1.0438 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 27 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 24 2 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > src_clustered_3D_MM.sdf > ZINC03834096 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -146.581 > 5.17967e-05 > 1 $$$$ ZINC03815539 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 5.5014 2.1940 -0.1698 C 0 0 0 0 0 0 4.0047 1.9688 -0.1098 C 0 0 0 0 0 0 3.3217 2.0731 1.1158 C 0 0 0 0 0 0 1.9292 1.8630 1.1765 C 0 0 0 0 0 0 1.2033 1.5457 0.0015 C 0 0 0 0 0 0 1.8976 1.4404 -1.2294 C 0 0 0 0 0 0 3.2903 1.6505 -1.2792 C 0 0 0 0 0 0 1.1573 1.0926 -2.5103 C 0 0 0 0 0 0 -0.2504 1.2990 0.0656 C 0 0 0 0 0 0 -1.1449 2.3767 -0.0162 C 0 0 0 0 0 0 -2.5207 2.1181 0.0606 C 0 0 0 0 0 0 -3.4662 3.1481 -0.0172 C 0 0 0 0 0 0 -4.7784 2.8992 0.0650 N 0 0 0 0 0 0 -5.1056 1.6359 0.2300 C 0 0 0 0 0 0 -4.3093 0.5916 0.3106 N 0 0 0 0 0 0 -2.9889 0.8240 0.2216 C 0 0 0 0 0 0 -2.1263 -0.2046 0.2998 N 0 0 0 0 0 0 -0.7937 -0.0008 0.2004 C 0 0 0 0 0 0 0.1736 -1.0389 0.2888 N 0 0 0 0 0 0 0.0683 -2.3334 -0.0425 C 0 0 0 0 0 0 -0.9169 -2.8546 -0.5546 O 0 0 0 0 0 0 1.2078 -3.0040 0.2110 N 0 0 0 0 0 0 1.5115 -4.4187 -0.0405 C 0 0 0 0 0 0 1.4330 -4.7367 -1.5478 C 0 0 0 0 0 0 2.9528 -4.6627 0.4413 C 0 0 0 0 0 0 0.5608 -5.3347 0.7572 C 0 0 0 0 0 0 -6.4367 1.3821 0.3272 N 0 0 0 0 0 0 1.2236 1.9769 2.5175 C 0 0 0 0 0 0 6.0304 1.2520 -0.0238 H 0 0 0 0 0 0 5.7945 2.6067 -1.1357 H 0 0 0 0 0 0 5.8224 2.8924 0.6036 H 0 0 0 0 0 0 3.8715 2.3165 2.0138 H 0 0 0 0 0 0 3.8156 1.5677 -2.2201 H 0 0 0 0 0 0 0.3426 1.7956 -2.6852 H 0 0 0 0 0 0 1.8177 1.1267 -3.3770 H 0 0 0 0 0 0 0.7368 0.0883 -2.4494 H 0 0 0 0 0 0 -0.7699 3.3833 -0.1329 H 0 0 0 0 0 0 -3.1732 4.1799 -0.1447 H 0 0 0 0 0 0 1.0885 -0.7071 0.5400 H 0 0 0 0 0 0 1.9571 -2.4835 0.6334 H 0 0 0 0 0 0 2.0787 -4.0807 -2.1321 H 0 0 0 0 0 0 1.7373 -5.7638 -1.7517 H 0 0 0 0 0 0 0.4185 -4.6258 -1.9335 H 0 0 0 0 0 0 3.0622 -4.4544 1.5065 H 0 0 0 0 0 0 3.2505 -5.7005 0.2844 H 0 0 0 0 0 0 3.6684 -4.0380 -0.0951 H 0 0 0 0 0 0 -0.4732 -5.2361 0.4233 H 0 0 0 0 0 0 0.8314 -6.3845 0.6403 H 0 0 0 0 0 0 0.5822 -5.1069 1.8233 H 0 0 0 0 0 0 -6.7230 0.4215 0.2297 H 0 0 0 0 0 0 -7.0663 2.1103 0.0353 H 0 0 0 0 0 0 0.6956 1.0530 2.7551 H 0 0 0 0 0 0 1.9278 2.1762 3.3256 H 0 0 0 0 0 0 0.4991 2.7912 2.4973 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > src_clustered_3D_MM.sdf > ZINC03815539 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -163.975 > 8.62478e-05 > 1 $$$$ ZINC03815521 3D Structure written by MMmdl. 68 70 0 0 1 0 999 V2000 -8.6744 1.8556 1.2832 C 0 0 0 0 0 0 -8.5216 0.3472 1.0101 C 0 0 0 0 0 0 -9.1484 0.3106 -1.4200 C 0 0 0 0 0 0 -10.4484 -0.4925 -1.2450 C 0 0 0 0 0 0 -6.7686 0.5161 -0.7843 C 0 0 0 0 0 0 -5.6219 -0.0378 0.0822 C 0 0 0 0 0 0 -4.2351 0.3293 -0.4656 C 0 0 0 0 0 0 -3.2325 -0.3135 0.3683 N 0 0 1 0 0 0 -1.8852 -0.2047 -0.1538 C 0 0 2 0 0 0 -1.0021 -1.1954 0.6374 C 0 0 0 0 0 0 0.4837 -1.0145 0.2647 C 0 0 1 0 0 0 0.8434 0.4489 0.5272 C 0 0 1 0 0 0 2.3150 0.6386 0.2655 C 0 0 0 0 0 0 3.2266 -0.3524 0.3962 C 0 0 0 0 0 0 2.7999 -1.6801 0.8770 C 0 0 0 0 0 0 3.6107 -2.5388 1.2260 O 0 0 0 0 0 0 1.4562 -1.9178 0.9157 N 0 0 0 0 0 0 0.9304 -3.1844 1.4478 C 0 0 0 0 0 0 4.7296 -0.1554 0.1272 C 0 0 0 0 0 0 5.2382 1.3103 0.1846 C 0 0 2 0 0 0 6.7558 1.3886 -0.0543 C 0 0 0 0 0 0 7.1490 0.7393 -1.3889 C 0 0 0 0 0 0 6.6620 -0.7171 -1.4561 C 0 0 0 0 0 0 5.1488 -0.8379 -1.1992 C 0 0 2 0 0 0 4.2457 -0.1406 -2.5770 Cl 0 0 0 0 0 0 4.8882 2.0368 1.7781 Cl 0 0 0 0 0 0 -0.0558 1.3629 -0.3188 C 0 0 0 0 0 0 -8.1147 0.0073 -0.3881 N 0 3 0 0 0 0 -1.4536 1.1682 0.0665 N 0 0 1 0 0 0 -9.4356 2.3184 0.6550 H 0 0 0 0 0 0 -7.7404 2.4009 1.1465 H 0 0 0 0 0 0 -8.9816 2.0200 2.3173 H 0 0 0 0 0 0 -7.8035 -0.0728 1.7146 H 0 0 0 0 0 0 -9.4567 -0.1562 1.2558 H 0 0 0 0 0 0 -9.3651 1.3796 -1.4466 H 0 0 0 0 0 0 -8.7487 0.0656 -2.4058 H 0 0 0 0 0 0 -11.0097 -0.1932 -0.3595 H 0 0 0 0 0 0 -11.1104 -0.3299 -2.0974 H 0 0 0 0 0 0 -10.2618 -1.5657 -1.1863 H 0 0 0 0 0 0 -6.5741 0.2179 -1.8162 H 0 0 0 0 0 0 -6.7537 1.6071 -0.7825 H 0 0 0 0 0 0 -5.6977 0.3388 1.1030 H 0 0 0 0 0 0 -5.6992 -1.1253 0.1406 H 0 0 0 0 0 0 -4.1294 -0.0214 -1.4940 H 0 0 0 0 0 0 -4.0913 1.4112 -0.4685 H 0 0 0 0 0 0 -3.2128 0.0518 1.3134 H 0 0 0 0 0 0 -1.8555 -0.4525 -1.2177 H 0 0 0 0 0 0 -1.1293 -1.0479 1.7114 H 0 0 0 0 0 0 -1.3347 -2.2100 0.4159 H 0 0 0 0 0 0 0.5779 -1.2067 -0.8061 H 0 0 0 0 0 0 0.6883 0.6894 1.5813 H 0 0 0 0 0 0 2.6090 1.6286 -0.0448 H 0 0 0 0 0 0 0.4374 -3.7516 0.6583 H 0 0 0 0 0 0 1.6930 -3.8372 1.8752 H 0 0 0 0 0 0 0.2116 -2.9977 2.2452 H 0 0 0 0 0 0 5.2581 -0.6701 0.9321 H 0 0 0 0 0 0 4.7399 1.9228 -0.5673 H 0 0 0 0 0 0 7.0811 2.4296 -0.0402 H 0 0 0 0 0 0 7.2830 0.8925 0.7621 H 0 0 0 0 0 0 6.7283 1.3117 -2.2167 H 0 0 0 0 0 0 8.2320 0.7739 -1.5135 H 0 0 0 0 0 0 6.9131 -1.1522 -2.4243 H 0 0 0 0 0 0 7.1982 -1.3074 -0.7113 H 0 0 0 0 0 0 4.8902 -1.8980 -1.1687 H 0 0 0 0 0 0 0.0765 1.1624 -1.3837 H 0 0 0 0 0 0 0.2125 2.4077 -0.1539 H 0 0 0 0 0 0 -8.0224 -1.0005 -0.4013 H 0 0 0 0 0 0 -2.0025 1.8011 -0.4969 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 28 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 18 55 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 21 59 1 0 0 0 22 23 1 0 0 0 22 60 1 0 0 0 22 61 1 0 0 0 23 24 1 0 0 0 23 62 1 0 0 0 23 63 1 0 0 0 24 25 1 0 0 0 24 64 1 0 0 0 27 29 1 0 0 0 27 65 1 0 0 0 27 66 1 0 0 0 28 67 1 0 0 0 29 68 1 0 0 0 M CHG 1 28 1 M END > src_clustered_3D_MM.sdf > ZINC03815521 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 9_S_29_8_10_47 > 11_S_17_12_10_50 > 12_S_11_27_13_51 > 20_S_26_19_21_57 > 24_S_25_19_23_64 > 55.7639 > 9.03827e-05 > 1 $$$$ ZINC02006382 3D Structure written by MMmdl. 68 70 0 0 1 0 999 V2000 -9.2803 -2.1766 0.7145 C 0 0 0 0 0 0 -9.0544 -1.4609 -0.6307 C 0 0 0 0 0 0 -10.0899 0.7599 -0.0915 C 0 0 0 0 0 0 -11.2633 0.6448 -1.0793 C 0 0 0 0 0 0 -7.6653 0.4396 0.2505 C 0 0 0 0 0 0 -6.3327 -0.0666 -0.3382 C 0 0 0 0 0 0 -5.1215 0.5191 0.4008 C 0 0 0 0 0 0 -3.7840 -0.0039 -0.1395 C 0 0 0 0 0 0 -2.7157 0.5656 0.6645 N 0 0 1 0 0 0 -1.4058 0.0267 0.3585 C 0 0 2 0 0 0 -0.4443 0.4523 1.4949 C 0 0 0 0 0 0 0.9901 0.0601 1.1282 C 0 0 1 0 0 0 1.3408 0.7251 -0.2010 C 0 0 1 0 0 0 2.8075 0.4896 -0.4861 C 0 0 0 0 0 0 3.7333 0.3281 0.4920 C 0 0 0 0 0 0 3.3180 0.4226 1.9035 C 0 0 0 0 0 0 4.0918 0.5225 2.8498 O 0 0 0 0 0 0 1.9943 0.3811 2.1377 N 0 0 0 0 0 0 5.2291 0.1028 0.2190 C 0 0 0 0 0 0 5.7343 0.5612 -1.1752 C 0 0 2 0 0 0 7.2479 0.3320 -1.3271 C 0 0 0 0 0 0 7.6234 -1.1357 -1.0773 C 0 0 0 0 0 0 7.1375 -1.6003 0.3053 C 0 0 0 0 0 0 5.6281 -1.3676 0.4999 C 0 0 2 0 0 0 4.7069 -2.4824 -0.5534 Cl 0 0 0 0 0 0 5.4075 2.2990 -1.4254 Cl 0 0 0 0 0 0 0.3754 0.2173 -1.2823 C 0 0 0 0 0 0 -8.8693 0.0191 -0.5240 N 0 3 0 0 0 0 -0.9941 0.5945 -0.9210 N 0 0 1 0 0 0 -8.4317 -2.0712 1.3908 H 0 0 0 0 0 0 -10.1736 -1.8238 1.2302 H 0 0 0 0 0 0 -9.4168 -3.2470 0.5518 H 0 0 0 0 0 0 -9.8882 -1.6825 -1.2969 H 0 0 0 0 0 0 -8.1925 -1.9035 -1.1304 H 0 0 0 0 0 0 -10.4017 0.4423 0.9047 H 0 0 0 0 0 0 -9.8484 1.8206 -0.0006 H 0 0 0 0 0 0 -11.6860 -0.3597 -1.1126 H 0 0 0 0 0 0 -12.0754 1.3095 -0.7795 H 0 0 0 0 0 0 -10.9754 0.9298 -2.0921 H 0 0 0 0 0 0 -7.7590 0.1333 1.2938 H 0 0 0 0 0 0 -7.6261 1.5305 0.2663 H 0 0 0 0 0 0 -6.2622 0.1926 -1.3958 H 0 0 0 0 0 0 -6.2722 -1.1535 -0.2733 H 0 0 0 0 0 0 -5.1941 0.2770 1.4631 H 0 0 0 0 0 0 -5.1389 1.6083 0.3323 H 0 0 0 0 0 0 -3.6576 0.2694 -1.1882 H 0 0 0 0 0 0 -3.7495 -1.0929 -0.0736 H 0 0 0 0 0 0 -2.6659 1.5737 0.5820 H 0 0 0 0 0 0 -1.4405 -1.0638 0.2979 H 0 0 0 0 0 0 -0.7382 -0.0283 2.4292 H 0 0 0 0 0 0 -0.4988 1.5290 1.6649 H 0 0 0 0 0 0 1.0240 -1.0241 1.0009 H 0 0 0 0 0 0 1.2246 1.8081 -0.1199 H 0 0 0 0 0 0 3.0849 0.4625 -1.5274 H 0 0 0 0 0 0 1.7092 0.4723 3.1000 H 0 0 0 0 0 0 5.7677 0.7227 0.9387 H 0 0 0 0 0 0 5.2211 0.0180 -1.9691 H 0 0 0 0 0 0 7.5707 0.6311 -2.3251 H 0 0 0 0 0 0 7.7884 0.9708 -0.6268 H 0 0 0 0 0 0 8.7044 -1.2599 -1.1510 H 0 0 0 0 0 0 7.1902 -1.7654 -1.8556 H 0 0 0 0 0 0 7.6844 -1.0569 1.0773 H 0 0 0 0 0 0 7.3753 -2.6547 0.4516 H 0 0 0 0 0 0 5.3685 -1.6316 1.5268 H 0 0 0 0 0 0 0.4544 -0.8652 -1.3991 H 0 0 0 0 0 0 0.6239 0.6642 -2.2460 H 0 0 0 0 0 0 -8.6946 0.3377 -1.4681 H 0 0 0 0 0 0 -1.6028 0.2662 -1.6570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 28 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 11 51 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 53 1 0 0 0 14 15 2 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 55 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 21 59 1 0 0 0 22 23 1 0 0 0 22 60 1 0 0 0 22 61 1 0 0 0 23 24 1 0 0 0 23 62 1 0 0 0 23 63 1 0 0 0 24 25 1 0 0 0 24 64 1 0 0 0 27 29 1 0 0 0 27 65 1 0 0 0 27 66 1 0 0 0 28 67 1 0 0 0 29 68 1 0 0 0 M CHG 1 28 1 M END > src_clustered_3D_MM.sdf > ZINC02006382 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 10_S_29_9_11_49 > 12_S_18_13_11_52 > 13_S_12_27_14_53 > 20_S_26_19_21_57 > 24_S_25_19_23_64 > 42.2691 > 5.91137e-05 > 1 $$$$ ZINC03815559 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.1867 -0.0234 3.0854 C 0 0 0 0 0 0 1.6529 -0.0114 1.6894 N 0 0 0 0 0 0 0.6396 -0.0039 0.6748 C 0 0 0 0 0 0 1.0434 0.0076 -0.6687 C 0 0 0 0 0 0 2.4650 0.0115 -0.9733 C 0 0 0 0 0 0 3.3926 0.0042 0.0040 C 0 0 0 0 0 0 2.9935 -0.0079 1.4199 C 0 0 0 0 0 0 3.8384 -0.0146 2.3202 O 0 0 0 0 0 0 4.8205 0.0085 -0.3525 C 0 0 0 0 0 0 5.5168 -1.2141 -0.5013 C 0 0 0 0 0 0 6.8936 -1.2047 -0.7987 C 0 0 0 0 0 0 7.5816 0.0158 -0.9387 C 0 0 0 0 0 0 6.8915 1.2325 -0.7785 C 0 0 0 0 0 0 5.5147 1.2347 -0.4810 C 0 0 0 0 0 0 4.7042 2.7505 -0.2914 Cl 0 0 0 0 0 0 4.7090 -2.7343 -0.3368 Cl 0 0 0 0 0 0 0.0343 0.0147 -1.6429 C 0 0 0 0 0 0 -1.2624 0.0107 -1.3104 N 0 0 0 0 0 0 -1.5406 -0.0002 -0.0188 C 0 0 0 0 0 0 -0.6765 -0.0077 0.9790 N 0 0 0 0 0 0 -2.8569 -0.0045 0.3506 N 0 0 0 0 0 0 -4.0105 0.0017 -0.5331 C 0 0 0 0 0 0 -5.3287 -0.0061 0.2523 C 0 0 0 0 0 0 -6.5549 0.0004 -0.6693 C 0 0 0 0 0 0 -7.8767 -0.0073 0.1145 C 0 0 0 0 0 0 -9.1149 -0.0009 -0.8038 C 0 0 0 0 0 0 -10.4358 -0.0085 -0.0292 C 0 0 0 0 0 0 -10.3946 -0.0189 1.2209 O 0 0 0 0 0 0 -11.4760 -0.0038 -0.7202 O 0 5 0 0 0 0 0.5710 -0.9061 3.2605 H 0 0 0 0 0 0 1.9780 -0.0289 3.8352 H 0 0 0 0 0 0 0.5694 0.8550 3.2751 H 0 0 0 0 0 0 2.7588 0.0204 -2.0134 H 0 0 0 0 0 0 7.4217 -2.1401 -0.9148 H 0 0 0 0 0 0 8.6384 0.0185 -1.1633 H 0 0 0 0 0 0 7.4179 2.1706 -0.8791 H 0 0 0 0 0 0 0.2696 0.0237 -2.6970 H 0 0 0 0 0 0 -3.0195 -0.0129 1.3440 H 0 0 0 0 0 0 -3.9553 -0.8686 -1.1884 H 0 0 0 0 0 0 -3.9570 0.8829 -1.1739 H 0 0 0 0 0 0 -5.3717 -0.8865 0.8951 H 0 0 0 0 0 0 -5.3733 0.8635 0.9097 H 0 0 0 0 0 0 -6.5247 0.8798 -1.3137 H 0 0 0 0 0 0 -6.5230 -0.8681 -1.3282 H 0 0 0 0 0 0 -7.9198 -0.8845 0.7620 H 0 0 0 0 0 0 -7.9214 0.8589 0.7764 H 0 0 0 0 0 0 -9.1105 0.8811 -1.4430 H 0 0 0 0 0 0 -9.1088 -0.8721 -1.4575 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M CHG 1 29 -1 M END > src_clustered_3D_MM.sdf > ZINC03815559 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -110.886 > 8.32621e-05 > 1 $$$$ ZINC03834108 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -9.3567 1.8130 0.7299 C 0 0 0 0 0 0 -8.4273 1.3519 -0.4044 C 0 0 0 0 0 0 -9.0792 -1.0164 -0.7226 C 0 0 0 0 0 0 -9.0024 -2.3775 -0.0120 C 0 0 0 0 0 0 -6.6966 -0.3550 -0.8822 C 0 0 0 0 0 0 -5.5207 0.0615 0.0224 C 0 0 0 0 0 0 -4.1650 -0.2619 -0.6224 C 0 0 0 0 0 0 -3.0453 0.1228 0.2188 N 0 0 0 0 0 0 -1.7196 -0.0222 -0.0956 C 0 0 0 0 0 0 -1.4264 -0.5469 -1.2701 N 0 0 0 0 0 0 -0.1187 -0.6757 -1.5481 C 0 0 0 0 0 0 0.8681 -0.2730 -0.6365 C 0 0 0 0 0 0 2.2960 -0.3896 -0.8865 C 0 0 0 0 0 0 3.2046 0.0131 0.0239 C 0 0 0 0 0 0 2.7787 0.5877 1.3092 C 0 0 0 0 0 0 3.6022 0.9597 2.1486 O 0 0 0 0 0 0 1.4328 0.6902 1.5296 N 0 0 0 0 0 0 0.4411 0.2723 0.5835 C 0 0 0 0 0 0 -0.8844 0.3889 0.8341 N 0 0 0 0 0 0 0.9399 1.2561 2.7959 C 0 0 0 0 0 0 4.6392 -0.1245 -0.2737 C 0 0 0 0 0 0 5.3326 -1.2954 0.1129 C 0 0 0 0 0 0 6.7156 -1.4031 -0.1313 C 0 0 0 0 0 0 7.4114 -0.3466 -0.7499 C 0 0 0 0 0 0 6.7233 0.8234 -1.1250 C 0 0 0 0 0 0 5.3404 0.9413 -0.8852 C 0 0 0 0 0 0 4.5271 2.3919 -1.3605 Cl 0 0 0 0 0 0 4.5098 -2.6133 0.8731 Cl 0 0 0 0 0 0 -8.0215 -0.0745 -0.2602 N 0 3 0 0 0 0 -10.3029 1.2716 0.7464 H 0 0 0 0 0 0 -8.8873 1.6998 1.7082 H 0 0 0 0 0 0 -9.6013 2.8705 0.6145 H 0 0 0 0 0 0 -7.5499 2.0000 -0.3912 H 0 0 0 0 0 0 -8.8985 1.5137 -1.3761 H 0 0 0 0 0 0 -10.0685 -0.6013 -0.5253 H 0 0 0 0 0 0 -9.0233 -1.1448 -1.8056 H 0 0 0 0 0 0 -9.0998 -2.2745 1.0697 H 0 0 0 0 0 0 -9.8150 -3.0259 -0.3444 H 0 0 0 0 0 0 -8.0728 -2.9092 -0.2166 H 0 0 0 0 0 0 -6.6284 0.1371 -1.8548 H 0 0 0 0 0 0 -6.5938 -1.4219 -1.0851 H 0 0 0 0 0 0 -5.5917 -0.4564 0.9806 H 0 0 0 0 0 0 -5.5590 1.1295 0.2398 H 0 0 0 0 0 0 -4.0819 -1.3300 -0.8317 H 0 0 0 0 0 0 -4.0633 0.2517 -1.5804 H 0 0 0 0 0 0 -3.1930 0.5226 1.1320 H 0 0 0 0 0 0 0.1399 -1.1034 -2.5057 H 0 0 0 0 0 0 2.6140 -0.8113 -1.8298 H 0 0 0 0 0 0 0.3173 0.5238 3.3102 H 0 0 0 0 0 0 1.7177 1.5623 3.4963 H 0 0 0 0 0 0 0.3275 2.1350 2.5940 H 0 0 0 0 0 0 7.2438 -2.2989 0.1623 H 0 0 0 0 0 0 8.4733 -0.4314 -0.9317 H 0 0 0 0 0 0 7.2574 1.6372 -1.5942 H 0 0 0 0 0 0 -7.9112 -0.2395 0.7311 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 29 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 19 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 18 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 29 55 1 0 0 0 M CHG 1 29 1 M END > src_clustered_3D_MM.sdf > ZINC03834108 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -58.4881 > 7.24817e-05 > 1 $$$$ fmcs-1.0/sample_files/test.sdf000644 000770 000024 00000052162 11757300706 016655 0ustar00dalkestaff000000 000000 CHEMBL601598 SciTegic04131217422D 34 38 0 0 0 0 999 V2000 4.7382 -6.1988 0.0000 F 0 0 4.1307 -5.1639 0.0000 C 0 0 2.9308 -5.1729 0.0000 F 0 0 3.5384 -6.2075 0.0000 F 0 0 4.8709 -3.8583 0.0000 C 0 0 6.3709 -3.8465 0.0000 C 0 0 7.1107 -2.5417 0.0000 C 0 0 6.3505 -1.2485 0.0000 C 0 0 4.8506 -1.2602 0.0000 C 0 0 4.0872 0.0320 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -0.9982 -3.0140 0.0000 N 0 0 0.2977 -3.7689 0.0000 C 0 0 0.2918 -5.2689 0.0000 C 0 0 -1.0102 -6.0138 0.0000 C 0 0 -2.3063 -5.2587 0.0000 C 0 0 -2.3004 -3.7588 0.0000 C 0 0 -1.0191 -7.5146 0.0000 C 0 0 0.0167 -8.1205 0.0000 O 0 0 -2.3229 -8.2581 0.0000 N 0 0 -2.3318 -9.7589 0.0000 C 0 0 -3.0864 -10.9636 0.0000 C 0 0 -1.5864 -10.9694 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 4.1108 -2.5652 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 19 1 0 22 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 28 1 0 18 31 2 0 31 14 1 0 31 32 1 0 32 11 1 0 32 33 2 0 9 34 2 0 34 5 1 0 M END > CHEMBL601598 > No > Yes > No > C25H24F3N3O3 > FC(F)(F)c1cccc(CN2C(=O)c3cccc(N4CCC(CC4)C(=O)NC5CC5)c3C2=O)c1 > LWTODPNDIVTTOG-UHFFFAOYSA-N > NEUTRAL > 0 > 6 > 471.47156 > 3.72 > 1.871 > 2.672 > 2.672 > . > https://www.ebi.ac.uk/chemblws/compounds/substructure/O=C1NC%28=O%29c2c1cccc2N1CCCCC1 > application/xml > XML > TA_XML > ISO-8859-1 > 60 $$$$ CHEMBL600768 SciTegic04131217422D 31 35 0 0 0 0 999 V2000 0.0167 8.1205 0.0000 O 0 0 -1.0191 7.5146 0.0000 C 0 0 -2.3229 8.2581 0.0000 N 0 0 -2.3318 9.7589 0.0000 C 0 0 -3.0864 10.9636 0.0000 C 0 0 -1.5865 10.9694 0.0000 C 0 0 -1.0102 6.0138 0.0000 C 0 0 0.2918 5.2689 0.0000 C 0 0 0.2976 3.7689 0.0000 C 0 0 -0.9982 3.0140 0.0000 N 0 0 -2.3004 3.7588 0.0000 C 0 0 -2.3063 5.2587 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 2.5889 0.0182 0.0000 N 0 0 4.0896 0.0290 0.0000 C 0 0 4.7775 1.3689 0.0000 C 0 0 6.1975 1.8524 0.0000 C 0 0 7.5434 1.1902 0.0000 C 0 0 8.0269 -0.2297 0.0000 C 0 0 7.3647 -1.5756 0.0000 C 0 0 5.9448 -2.0591 0.0000 C 0 0 4.5988 -1.3969 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 4 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 21 1 0 20 29 1 0 29 30 2 0 29 31 1 0 31 13 1 0 31 17 2 0 M END > CHEMBL600768 > No > No > No > C25H33N3O3 > O=C(NC1CC1)C2CCN(CC2)c3cccc4C(=O)N(C5CCCCCCC5)C(=O)c34 > PCESPHHPKHTTNV-UHFFFAOYSA-N > NEUTRAL > 0 > 4 > 423.54781 > 3.965 > 1.929 > 4.063 > 4.063 > . > https://www.ebi.ac.uk/chemblws/compounds/substructure/O=C1NC%28=O%29c2c1cccc2N1CCCCC1 > application/xml > XML > TA_XML > ISO-8859-1 > 108 $$$$ CHEMBL581700 SciTegic04131217422D 30 33 0 0 0 0 999 V2000 -3.3742 10.3533 0.0000 C 0 0 -2.3318 9.7589 0.0000 C 0 0 -2.3229 8.2581 0.0000 N 0 0 -1.0191 7.5146 0.0000 C 0 0 0.0167 8.1205 0.0000 O 0 0 -1.0102 6.0138 0.0000 C 0 0 0.2918 5.2689 0.0000 C 0 0 0.2976 3.7689 0.0000 C 0 0 -0.9982 3.0140 0.0000 N 0 0 -2.3004 3.7588 0.0000 C 0 0 -2.3063 5.2587 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 2.5889 0.0182 0.0000 N 0 0 4.0896 0.0290 0.0000 C 0 0 4.7775 1.3689 0.0000 C 0 0 6.1975 1.8524 0.0000 C 0 0 7.5434 1.1902 0.0000 C 0 0 8.0269 -0.2297 0.0000 C 0 0 7.3647 -1.5756 0.0000 C 0 0 5.9448 -2.0591 0.0000 C 0 0 4.5988 -1.3969 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 6 1 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 20 1 0 19 28 1 0 28 29 2 0 28 30 1 0 30 12 1 0 30 16 2 0 M END > CHEMBL581700 > No > No > No > C24H33N3O3 > CCNC(=O)C1CCN(CC1)c2cccc3C(=O)N(C4CCCCCCC4)C(=O)c23 > HJBAUASYPHBKGZ-UHFFFAOYSA-N > NEUTRAL > 0 > 4 > 411.53711 > 3.824 > 2.034 > 4.182 > 4.182 > . > https://www.ebi.ac.uk/chemblws/compounds/substructure/O=C1NC%28=O%29c2c1cccc2N1CCCCC1 > application/xml > XML > TA_XML > ISO-8859-1 > 105 $$$$ CHEMBL600759 SciTegic04131217422D 40 44 0 0 0 0 999 V2000 -6.1931 1.7874 0.0000 C 0 0 -6.1974 2.9874 0.0000 C 0 0 -4.9008 3.7432 0.0000 C 0 0 -4.9062 5.2441 0.0000 N 0 0 -6.2104 5.9867 0.0000 C 0 0 -7.5062 5.2294 0.0000 C 0 0 -8.9273 5.2645 0.0000 C 0 0 -8.1676 3.9711 0.0000 C 0 0 -3.6105 6.0014 0.0000 C 0 0 -3.6173 7.2014 0.0000 O 0 0 -2.3063 5.2587 0.0000 C 0 0 -1.0102 6.0138 0.0000 C 0 0 0.2918 5.2689 0.0000 C 0 0 0.2976 3.7689 0.0000 C 0 0 -0.9982 3.0140 0.0000 N 0 0 -2.3004 3.7588 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 2.5889 0.0182 0.0000 N 0 0 4.0872 0.0382 0.0000 C 0 0 4.8208 1.3475 0.0000 C 0 0 6.3207 1.3698 0.0000 C 0 0 7.0514 2.6798 0.0000 C 0 0 8.5521 2.6989 0.0000 O 0 0 9.1660 1.6678 0.0000 C 0 0 6.2823 3.9676 0.0000 C 0 0 7.0107 5.2798 0.0000 O 0 0 6.3939 6.3092 0.0000 C 0 0 4.7825 3.9454 0.0000 C 0 0 4.0103 5.2323 0.0000 O 0 0 2.8104 5.2129 0.0000 C 0 0 4.0518 2.6354 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 6 1 0 4 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 11 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 28 31 2 0 31 32 1 0 32 33 1 0 31 34 1 0 34 35 1 0 35 36 1 0 34 37 2 0 37 26 1 0 24 38 1 0 38 39 2 0 38 40 1 0 40 17 1 0 40 21 2 0 M END > CHEMBL600759 > No > Yes > No > C31H39N3O6 > CCCN(CC1CC1)C(=O)C2CCCN(C2)c3cccc4C(=O)N(Cc5cc(OC)c(OC)c(OC)c5)C(=O)c34 > KRFZPXVJALHZMF-UHFFFAOYSA-N > NEUTRAL > 1 > 11 > 549.65785 > 4.272 > 1.844 > 2.804 > 2.804 > . > https://www.ebi.ac.uk/chemblws/compounds/substructure/O=C1NC%28=O%29c2c1cccc2N1CCCCC1 > application/xml > XML > TA_XML > ISO-8859-1 > 115 $$$$ CHEMBL582658 SciTegic04131217422D 35 39 0 0 0 0 999 V2000 9.1747 1.1243 0.0000 F 0 0 8.5865 0.0783 0.0000 C 0 0 9.3512 -1.2122 0.0000 C 0 0 8.6160 -2.5196 0.0000 C 0 0 7.1161 -2.5366 0.0000 C 0 0 6.3513 -1.2462 0.0000 C 0 0 4.8506 -1.2602 0.0000 C 0 0 4.0872 0.0320 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -0.9982 -3.0140 0.0000 N 0 0 0.2977 -3.7689 0.0000 C 0 0 0.2918 -5.2689 0.0000 C 0 0 -1.0102 -6.0138 0.0000 C 0 0 -2.3063 -5.2587 0.0000 C 0 0 -2.3004 -3.7588 0.0000 C 0 0 -3.6105 -6.0014 0.0000 C 0 0 -3.6173 -7.2014 0.0000 O 0 0 -4.9062 -5.2441 0.0000 N 0 0 -6.2104 -5.9867 0.0000 C 0 0 -7.5062 -5.2294 0.0000 C 0 0 -8.8621 -5.8404 0.0000 O 0 0 -9.8575 -4.7183 0.0000 C 0 0 -9.0980 -3.4248 0.0000 C 0 0 -7.6331 -3.7475 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 7.0866 0.0613 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 17 1 0 21 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 27 2 0 16 32 2 0 32 12 1 0 32 33 1 0 33 9 1 0 33 34 2 0 6 35 2 0 35 2 1 0 M END > CHEMBL582658 > No > Yes > No > C27H26FN3O4 > Fc1cccc(CCN2C(=O)c3cccc(N4CCCC(C4)C(=O)NCc5occc5)c3C2=O)c1 > IJCGSSFEZMXSNK-UHFFFAOYSA-N > NEUTRAL > 0 > 7 > 475.51144 > 3.715 > 1.703 > 3.146 > 3.146 > . > https://www.ebi.ac.uk/chemblws/compounds/substructure/O=C1NC%28=O%29c2c1cccc2N1CCCCC1 > application/xml > XML > TA_XML > ISO-8859-1 > 116 $$$$ CHEMBL584623 SciTegic04131217422D 36 41 0 0 0 0 999 V2000 -4.9125 10.9388 0.0000 O 0 0 -4.9320 9.7389 0.0000 C 0 0 -3.6385 10.4985 0.0000 C 0 0 -2.3340 9.7581 0.0000 C 0 0 -2.3229 8.2581 0.0000 N 0 0 -3.6164 7.4986 0.0000 C 0 0 -4.9210 8.2390 0.0000 C 0 0 -1.0191 7.5146 0.0000 C 0 0 0.0167 8.1205 0.0000 O 0 0 -1.0102 6.0138 0.0000 C 0 0 0.2918 5.2689 0.0000 C 0 0 0.2976 3.7689 0.0000 C 0 0 -0.9982 3.0140 0.0000 N 0 0 -2.3004 3.7588 0.0000 C 0 0 -2.3063 5.2587 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 2.5889 0.0182 0.0000 N 0 0 4.0896 0.0290 0.0000 C 0 0 5.3517 0.6747 0.0000 C 0 0 5.2276 -0.8202 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -6.1908 8.9594 0.0000 C 0 0 -6.1445 7.4601 0.0000 C 0 0 -7.4198 6.6704 0.0000 C 0 0 -8.7414 7.3800 0.0000 C 0 0 -9.7616 6.7482 0.0000 Cl 0 0 -8.7877 8.8793 0.0000 C 0 0 -7.5124 9.6690 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 10 1 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 24 1 0 23 27 1 0 27 28 2 0 27 29 1 0 29 16 1 0 29 20 2 0 2 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 33 35 1 0 35 36 2 0 36 30 1 0 M END > CHEMBL584623 > No > Yes > No > C28H30ClN3O4 > OC1(CCN(CC1)C(=O)C2CCN(CC2)c3cccc4C(=O)N(C5CC5)C(=O)c34)c6ccc(Cl)cc6 > MUQAGFWEONZVNC-UHFFFAOYSA-N > NEUTRAL > 1 > 4 > 508.00849 > 2.937 > 2.177 > 2.746 > 2.746 > 13.626 > https://www.ebi.ac.uk/chemblws/compounds/substructure/O=C1NC%28=O%29c2c1cccc2N1CCCCC1 > application/xml > XML > TA_XML > ISO-8859-1 > 62 $$$$ CHEMBL535252 SciTegic04131217422D 42 47 0 0 0 0 999 V2000 8.3314 -5.1317 0.0000 F 0 0 7.1315 -5.1404 0.0000 C 0 0 6.5393 -6.1841 0.0000 F 0 0 7.7391 -6.1752 0.0000 F 0 0 6.3709 -3.8465 0.0000 C 0 0 7.1107 -2.5417 0.0000 C 0 0 6.3505 -1.2485 0.0000 C 0 0 4.8506 -1.2602 0.0000 C 0 0 4.0872 0.0320 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -0.9982 -3.0140 0.0000 N 0 0 0.2977 -3.7689 0.0000 C 0 0 0.2918 -5.2689 0.0000 C 0 0 -1.0102 -6.0138 0.0000 C 0 0 -2.3063 -5.2587 0.0000 C 0 0 -2.3004 -3.7588 0.0000 C 0 0 -3.6105 -6.0014 0.0000 C 0 0 -3.6173 -7.2014 0.0000 O 0 0 -4.9062 -5.2441 0.0000 N 0 0 -4.8952 -3.7440 0.0000 C 0 0 -6.1887 -2.9845 0.0000 C 0 0 -7.4932 -3.7249 0.0000 C 0 0 -7.5043 -5.2249 0.0000 C 0 0 -6.2108 -5.9844 0.0000 C 0 0 -6.2219 -7.4851 0.0000 C 0 0 -4.9296 -8.2469 0.0000 C 0 0 -4.9431 -9.7468 0.0000 C 0 0 -6.2488 -10.4851 0.0000 C 0 0 -7.5410 -9.7235 0.0000 N 0 0 -7.5276 -8.2236 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 4.1108 -2.5652 0.0000 C 0 0 4.8709 -3.8583 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 18 1 0 22 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 26 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 32 1 0 17 38 2 0 38 13 1 0 38 39 1 0 39 10 1 0 39 40 2 0 8 41 1 0 41 42 2 0 42 5 1 0 M END > CHEMBL535252 > No > Yes > No > C32H31F3N4O3 > FC(F)(F)c1ccc(CN2C(=O)c3cccc(N4CCCC(C4)C(=O)N5CCCCC5c6cccnc6)c3C2=O)cc1 > MFEUQEYSFONKRB-UHFFFAOYSA-N > NEUTRAL > 1 > 6 > 576.60874 > 4.95 > 5.489 > 3.755 > 3.75 > . > https://www.ebi.ac.uk/chemblws/compounds/substructure/O=C1NC%28=O%29c2c1cccc2N1CCCCC1 > application/xml > XML > TA_XML > ISO-8859-1 > 60 $$$$ fmcs-1.0/sample_files/thromb.sdf000644 000770 000024 00011572377 11757300706 017212 0ustar00dalkestaff000000 000000 CHEMBL346543 SciTegic04131216432D 24 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 7 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 M END > CHEMBL346543 > CCOC(=O)CC(CCc1ccc(cc1)C(=N)N)c2ccccc2 > Thrombin $$$$ CHEMBL93227 SciTegic04131216432D 43 45 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 6 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 17 19 1 0 6 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 35 36 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 40 42 1 0 40 43 1 0 M END > CHEMBL93227 > COC(=O)CC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cc3)c4ccccc4SC.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL429152 SciTegic04131216432D 41 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 2 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 33 1 0 31 39 2 0 39 27 1 0 23 40 1 0 40 41 2 0 41 20 1 0 M END > CHEMBL429152 > CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc(NC(=O)c3cccc(Oc4ccccc4)c3)cc2 > Thrombin $$$$ CHEMBL84065 SciTegic04131216432D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 2 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 21 26 1 0 26 27 2 0 26 28 1 0 17 29 2 0 29 13 1 0 15 30 1 0 30 31 2 0 30 32 1 0 11 33 2 0 33 7 1 0 M END > CHEMBL84065 > CN1CCN=C1c2cccc(Oc3cc(cc(Oc4cc(ccc4O)C(=N)N)n3)C(=O)O)c2 > Thrombin $$$$ CHEMBL119913 SciTegic04131216432D 34 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 19 18 1 1 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 28 30 1 0 30 31 2 0 30 32 1 0 22 33 1 0 33 19 1 0 33 34 2 0 M END > CHEMBL119913 > COc1cccc(c1)c2ccc(cc2)S(=O)(=O)N[C@H]3CCN(Cc4cccc(c4)C(=N)N)C3=O > Thrombin $$$$ CHEMBL110419 SciTegic04131216432D 34 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 1 0 31 34 2 0 34 27 1 0 M END > CHEMBL110419 > COC(=O)C(Cc1cccc(c1)C(=N)N)C(C)NC(=O)c2ccc(cc2)c3cccc(CN)c3 > Thrombin $$$$ CHEMBL156765 SciTegic04131216432D 24 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 9 1 0 6 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 20 22 1 0 22 23 2 0 22 24 1 0 M END > CHEMBL156765 > COC(=O)CC(CCc1ccc(N)cc1)c2cccc(c2)C(=N)N > Thrombin $$$$ CHEMBL93681 SciTegic04131216432D 31 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 21 1 0 27 28 2 0 28 18 1 0 13 29 1 0 29 10 1 0 29 30 2 0 8 31 2 0 31 4 1 0 M END > CHEMBL93681 > NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(N)cc4c3)C2=O)c1 > Thrombin $$$$ CHEMBL1808957 SciTegic04131216432D 39 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 2 0 16 9 1 0 7 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 31 34 1 0 34 35 2 0 34 36 1 0 24 37 1 0 37 38 1 0 38 20 1 0 38 39 2 0 39 17 1 0 M END > CHEMBL1808957 > CCOC(=O)CN(Cc1ccc(F)c(F)c1)c2ccc3N(C)CC(C)(COc4ccc(cc4)C(=N)N)Oc3c2 > Thrombin $$$$ CHEMBL330802 SciTegic04131216432D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 19 21 1 0 21 22 2 0 21 23 1 0 13 24 2 0 24 9 1 0 7 25 1 0 25 26 2 0 26 4 1 0 M END > CHEMBL330802 > NC(=N)c1ccc(Oc2cccc(Oc3cccc(c3)C(=N)N)n2)cc1 > Thrombin $$$$ CHEMBL120765 SciTegic04131216432D 29 32 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 1 13 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 20 1 0 25 26 2 0 26 17 1 0 12 27 1 0 27 10 1 0 27 28 2 0 8 29 2 0 29 4 1 0 M END > CHEMBL120765 > NC(=N)c1cccc(CN2C[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)c1 > Thrombin $$$$ CHEMBL185330 SciTegic04131216432D 40 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 10 13 1 0 13 14 1 0 14 15 1 0 15 13 1 0 13 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 22 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 25 1 0 33 28 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 M END > CHEMBL185330 > NC(=N)c1ccc2scc(c2c1)C3(CC3)C(=O)Nc4ccc(cc4)n5cnc6ccccc56.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL539053 SciTegic04131216432D 34 36 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 8 10 1 1 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 1 1 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 22 1 0 27 28 2 0 28 19 1 0 25 29 1 0 29 30 2 0 29 31 1 0 17 32 1 0 32 33 2 0 32 34 1 0 M END > CHEMBL539053 > Cl.CC(=N)N1CC[C@@H](C1)Oc2ccc(cc2)[C@H](Cc3ccc4ccc(cc4c3)C(=N)N)C(=O)O > Thrombin $$$$ CHEMBL120341 SciTegic04131216432D 33 36 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 18 17 1 1 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 27 29 1 0 29 30 2 0 29 31 1 0 21 32 1 0 32 18 1 0 32 33 2 0 M END > CHEMBL120341 > Cc1cccc(c1)c2ccc(cc2)S(=O)(=O)N[C@H]3CCN(Cc4cccc(c4)C(=N)N)C3=O > Thrombin $$$$ CHEMBL421426 SciTegic04131216432D 41 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 2 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 23 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 35 1 0 33 41 2 0 41 29 1 0 M END > CHEMBL421426 > CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc(cc2)C(=O)Nc3cccc(Oc4ccccc4)c3 > Thrombin $$$$ CHEMBL268640 SciTegic04131216432D 35 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 6 5 1 1 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 2 0 15 8 1 0 6 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 22 23 1 1 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 30 33 1 0 33 34 2 0 33 35 1 0 M END > CHEMBL268640 > CS(=O)(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(=N)N > Thrombin $$$$ CHEMBL307989 SciTegic04131216432D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 18 23 1 0 23 24 2 0 23 25 1 0 14 26 2 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 12 1 0 33 27 2 0 10 34 2 0 34 6 1 0 M END > CHEMBL307989 > CN(C)C(=O)c1cccc(Oc2nc(Oc3cc(ccc3O)C(=N)N)nc4NCC(=O)Nc24)c1 > Thrombin $$$$ CHEMBL378830 SciTegic04131216432D 41 44 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 10 13 1 0 13 14 2 0 13 15 1 0 15 16 1 1 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 21 23 1 0 23 24 2 0 23 25 1 0 15 26 1 0 26 27 1 0 27 28 2 0 27 29 2 0 27 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 33 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 36 1 0 M END > CHEMBL378830 > NC(=N)NCCC1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc(cc3)C4CCCCC4 > Thrombin $$$$ CHEMBL96231 SciTegic04131216432D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 10 1 0 19 13 1 0 11 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 28 29 1 0 29 30 1 0 29 31 2 0 31 24 1 0 31 32 1 0 8 33 2 0 33 4 1 0 M END > CHEMBL96231 > NC(=N)c1cccc(Cn2c(cc3c(O)cccc23)C(=O)NCc4cc(Cl)cc(Cl)c4Cl)c1 > Thrombin $$$$ CHEMBL24012 SciTegic04131216432D 38 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 1 0 6 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 15 18 1 0 18 19 2 0 18 20 1 0 10 21 2 0 21 22 1 0 22 23 2 0 23 5 1 0 23 24 1 0 24 3 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 29 1 0 34 35 2 0 35 26 1 0 32 36 1 0 36 37 2 0 36 38 1 0 M END > CHEMBL24012 > CCc1nc2c(N(C)C)c(OC3CCN(CC3)C(=N)C)ccc2n1Cc4ccc5ccc(cc5c4)C(=N)N > Thrombin $$$$ CHEMBL459524 SciTegic04131216432D 38 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 5 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 30 33 1 0 33 34 2 0 33 35 1 0 23 36 1 0 36 37 1 0 37 19 1 0 37 38 2 0 38 16 1 0 M END > CHEMBL459524 > COC(=O)C(Cc1ccccc1)C(=O)Nc2ccc3N(C)CC(C)(COc4ccc(cc4)C(=N)N)Oc3c2 > Thrombin $$$$ CHEMBL455914 SciTegic04131216432D 26 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 17 22 1 0 22 23 2 0 22 24 1 0 7 25 1 0 25 26 2 0 26 4 1 0 M END > CHEMBL455914 > CC(C)c1ccc(CCN(C)S(=O)(=O)c2cc(ccc2O)C(=N)N)cc1 > Thrombin $$$$ CHEMBL20240 SciTegic04131216432D 38 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 22 1 0 27 28 2 0 28 19 1 0 25 29 1 0 29 30 2 0 29 31 1 0 17 32 1 0 32 33 2 0 32 34 2 0 32 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 M END > CHEMBL20240 > CC(=N)N1CCC(CC1)Oc2ccc(cc2)N(Cc3ccc4ccc(cc4c3)C(=N)N)S(=O)(=O)CC(=O)O > Thrombin $$$$ CHEMBL297220 SciTegic04131216432D 52 56 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 40 1 0 43 46 1 0 46 47 2 0 46 48 1 0 35 49 1 0 49 50 1 0 50 32 1 0 27 51 1 0 51 52 2 0 52 24 1 0 M END > CHEMBL297220 > NC(=N)c1ccc(cc1)C(=O)NCC2CCN(CC2)C(=O)OCc3ccc(COC(=O)N4CCC(CNC(=O)c5ccc(cc5)C(=N)N)CC4)cc3 > Thrombin $$$$ CHEMBL445195 SciTegic04131216432D 42 45 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 17 16 1 1 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 17 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 35 1 0 33 41 1 0 41 42 1 0 42 30 1 0 M END > CHEMBL445195 > NCCC(=O)Nc1cccc(c1)S(=O)(=O)N[C@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCC(Cc4ccccc4)CC3 > Thrombin $$$$ CHEMBL121032 SciTegic04131216432D 32 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 1 16 17 1 0 17 18 2 0 17 19 2 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 23 1 0 28 29 2 0 29 20 1 0 15 30 1 0 30 10 1 0 30 31 2 0 8 32 2 0 32 4 1 0 M END > CHEMBL121032 > NC(=N)c1cccc(CN2CCCC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)c1 > Thrombin $$$$ CHEMBL20672 SciTegic04131216432D 34 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 10 12 1 0 13 12 1 1 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 28 22 1 0 13 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 M END > CHEMBL20672 > NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N2CCN(CC2)c3ccc(Cl)cc3)c4ccccc4 > Thrombin $$$$ CHEMBL370323 SciTegic04131216432D 52 54 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 7 1 1 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 12 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 32 35 1 0 35 36 2 0 35 37 1 0 27 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 26 1 0 42 43 2 0 43 23 1 0 8 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 47 48 1 0 49 50 1 0 50 51 2 0 50 52 1 0 M END > CHEMBL370323 > CCOC(=O)CC[C@H](NC(=O)C(Cc1ccccc1)C(=O)Nc2ccc3N(Cc4ccc(cc4)C(=N)N)C(=O)COc3c2)C(=O)OCC.CC(=O)O > Thrombin $$$$ CHEMBL158063 SciTegic04131216432D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 14 1 0 10 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 7 28 1 0 28 29 2 0 29 4 1 0 M END > CHEMBL158063 > NC(=N)c1ccc(CCC(CC(=O)n2cccc2)c3cccc(c3)C(=N)N)cc1 > Thrombin $$$$ CHEMBL93445 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 6 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 17 19 1 0 6 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 27 29 1 0 29 30 2 0 29 31 1 0 M END > CHEMBL93445 > COC(=O)CC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3cccc(c3)C(=N)N > Thrombin $$$$ CHEMBL7860 SciTegic04131216432D 33 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 6 5 1 1 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 8 1 0 6 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 16 1 0 20 21 1 1 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 28 31 1 0 31 32 2 0 31 33 1 0 M END > CHEMBL7860 > CS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(=N)N > Thrombin $$$$ CHEMBL381222 SciTegic04131216432D 28 30 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 17 16 1 1 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 17 1 0 15 22 2 0 22 23 1 0 23 24 2 0 24 13 1 0 23 25 1 0 25 26 3 0 7 27 1 0 27 28 2 0 28 4 1 0 M END > CHEMBL381222 > NC(=N)c1ccc(NC(C(=O)O)c2cc(O[C@@H]3CCOC3)cc(c2)C#C)cc1 > Thrombin $$$$ CHEMBL279628 SciTegic04131216432D 45 47 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 6 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 17 19 1 0 6 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 35 36 2 0 35 37 2 0 35 38 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 M END > CHEMBL279628 > COC(=O)CC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL212014 SciTegic04131216432D 39 41 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 12 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 18 17 1 1 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 24 26 1 0 26 27 2 0 26 28 1 0 18 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 34 38 1 0 38 39 1 0 39 31 1 0 M END > CHEMBL212014 > NCCCC(=O)Nc1cccc(c1)S(=O)(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCC(CCN)CC3 > Thrombin $$$$ CHEMBL48604 SciTegic04131216432D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 20 22 1 0 22 23 2 0 22 24 1 0 14 25 2 0 25 10 1 0 12 26 1 0 26 27 2 0 26 28 1 0 8 29 2 0 29 4 1 0 M END > CHEMBL48604 > NC(=N)c1cccc(Oc2cc(cc(Oc3cccc(c3)C(=N)N)n2)C(=O)O)c1 > Thrombin $$$$ CHEMBL312592 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 22 24 1 0 24 25 2 0 24 26 1 0 16 27 2 0 27 12 1 0 14 28 1 0 28 29 2 0 28 30 1 0 10 31 2 0 31 6 1 0 M END > CHEMBL312592 > CN(C)C(=O)c1cccc(Oc2cc(cc(Oc3cccc(c3)C(=N)N)n2)C(=O)O)c1 > Thrombin $$$$ CHEMBL40043 SciTegic04131216432D 36 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 8 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 17 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 36 30 1 0 M END > CHEMBL40043 > COc1ccc2cc(ccc2c1)S(=O)(=O)NN(Cc3cccc(c3)C(=N)N)C(=O)N4CCC(C)CC4 > Thrombin $$$$ CHEMBL172831 SciTegic04131216432D 41 45 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 10 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 30 1 0 35 36 2 0 36 27 1 0 33 37 1 0 37 38 2 0 37 39 1 0 25 40 1 0 40 21 1 0 40 41 2 0 41 18 1 0 M END > CHEMBL172831 > CC(=N)N1CCC(CC1)N(C(=O)CCC(=O)O)c2ccc3nc(C)n(Cc4ccc5ccc(cc5c4)C(=N)N)c3c2 > Thrombin $$$$ CHEMBL41947 SciTegic04131216432D 36 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 8 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 17 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 30 1 0 M END > CHEMBL41947 > COc1ccc2cc(ccc2c1)S(=O)(=O)NN(Cc3cccc(c3)C(=N)N)C(=O)N4CCCCCC4 > Thrombin $$$$ CHEMBL176640 SciTegic04131216432D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 9 20 2 0 20 21 1 0 21 22 2 0 22 7 1 0 22 23 1 0 23 5 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 28 1 0 33 34 2 0 34 25 1 0 31 35 1 0 35 36 2 0 35 37 1 0 M END > CHEMBL176640 > CCCCc1nc2cc(OC3CCN(CC3)C(=N)C)ccc2n1Cc4ccc5ccc(cc5c4)C(=N)N > Thrombin $$$$ CHEMBL26500 SciTegic04131216432D 33 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 14 28 1 0 28 29 2 0 29 11 1 0 29 30 1 0 30 31 1 0 30 32 1 0 30 33 1 0 M END > CHEMBL26500 > CC(=N)N1CCC(CC1)Oc2ccc(NC\C=C\c3cccc(c3)C(=N)N)cc2C(F)(F)F > Thrombin $$$$ CHEMBL330011 SciTegic04131216432D 30 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 15 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 26 27 1 0 27 19 1 0 14 28 1 0 28 11 1 0 28 29 2 0 9 30 2 0 30 4 1 0 M END > CHEMBL330011 > NC(=N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4cnccc4s3)C2=O)c1 > Thrombin $$$$ CHEMBL330244 SciTegic04131216432D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 13 1 0 19 20 1 0 M END > CHEMBL330244 > NC(=N)c1ccc2[nH]c(nc2c1)c3cccc(Br)c3O > Thrombin $$$$ CHEMBL25034 SciTegic04131216432D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 5 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 20 1 0 25 26 2 0 26 17 1 0 23 27 1 0 27 28 2 0 27 29 1 0 14 30 1 0 30 31 2 0 31 11 1 0 31 32 1 0 32 33 2 0 32 34 1 0 M CHG 2 32 1 34 -1 M END > CHEMBL25034 > CC(=N)N1CCC(CC1)Oc2ccc(NCc3ccc4ccc(cc4c3)C(=N)N)cc2[N+](=O)[O-] > Thrombin $$$$ CHEMBL91654 SciTegic04131216432D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 10 1 0 16 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 22 24 1 0 24 25 2 0 24 26 1 0 M END > CHEMBL91654 > NC(=N)c1ccc(cc1)N2CCCCN(C2=O)c3cccc(c3)C(=N)N > Thrombin $$$$ CHEMBL296530 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 14 16 1 0 16 17 2 0 16 18 1 0 8 19 1 0 19 20 2 0 20 5 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 M END > CHEMBL296530 > CNC(=O)c1ccc(Oc2cccc(c2)C(=N)N)nc1Oc3cccc(c3)C(=N)N > Thrombin $$$$ CHEMBL48497 SciTegic04131216432D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 5 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 21 23 1 0 23 24 2 0 23 25 1 0 15 26 2 0 26 10 1 0 8 27 2 0 27 4 1 0 M CHG 2 12 1 13 -1 M END > CHEMBL48497 > NC(=N)c1cccc(Oc2c[n+]([O-])cc(Oc3cccc(n3)C(=N)N)n2)c1 > Thrombin $$$$ CHEMBL106567 SciTegic04131216432D 39 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 10 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 20 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 28 29 1 0 29 30 2 0 29 31 2 0 29 32 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 36 38 1 0 36 39 1 0 M END > CHEMBL106567 > NC(=N)c1cccc(c1)N(CCO)CCCc2ccc(cc2)c3ccccc3S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL71975 SciTegic04131216432D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 18 23 1 0 23 24 2 0 23 25 1 0 14 26 2 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 12 1 0 33 27 2 0 10 34 2 0 34 6 1 0 M END > CHEMBL71975 > CN(C)C(=O)c1cccc(Oc2nc(Oc3cc(ccc3O)C(=N)N)nc4OCC(=O)Nc24)c1 > Thrombin $$$$ CHEMBL325529 SciTegic04131216432D 37 40 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 22 16 1 1 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 31 33 1 0 33 34 2 0 33 35 1 0 25 36 1 0 36 22 1 0 36 37 2 0 M END > CHEMBL325529 > COc1ccc2ccc(cc2c1)S(=O)(=O)N(CCC(=O)N)[C@H]3CCN(Cc4cccc(c4)C(=N)N)C3=O > Thrombin $$$$ CHEMBL312145 SciTegic04131216432D 29 31 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 2 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 1 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 2 0 27 29 1 0 M END > CHEMBL312145 > N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(=N)N > Thrombin $$$$ CHEMBL320749 SciTegic04131216432D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 4 1 0 9 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 20 23 1 0 23 24 2 0 23 25 1 0 M END > CHEMBL320749 > NC(=N)c1ccc2cc(ccc2c1)C(=O)Nc3ccc(cc3)C(=O)N > Thrombin $$$$ CHEMBL327213 SciTegic04131216432D 45 47 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 6 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 17 19 1 0 6 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 35 36 2 0 35 37 2 0 35 38 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 M END > CHEMBL327213 > COC(=O)CC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ncc(cn3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL569918 SciTegic04131216432D 43 43 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 8 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 4 20 1 0 20 21 2 0 20 22 1 0 23 22 1 1 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 23 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 35 1 0 38 41 1 0 41 42 2 0 41 43 1 0 M END > CHEMBL569918 > CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(cc1)C(=N)N > Thrombin $$$$ CHEMBL408928 SciTegic04131216432D 46 48 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 6 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 17 19 1 0 6 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 28 29 1 0 26 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 36 37 2 0 36 38 2 0 36 39 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL408928 > COC(=O)CC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cc3F)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL71175 SciTegic04131216432D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 14 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 28 29 1 0 25 30 1 0 30 31 2 0 30 32 1 0 21 33 2 0 33 12 1 0 10 34 2 0 34 6 1 0 M END > CHEMBL71175 > CN(C)C(=O)c1cccc(Oc2nc3NCC(=O)Nc3c(Oc4cc(ccc4O)C(=N)N)n2)c1 > Thrombin $$$$ CHEMBL81056 SciTegic04131216432D 33 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 11 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 1 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 21 1 0 19 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 7 32 1 0 32 33 2 0 33 4 1 0 M END > CHEMBL81056 > NC(=N)c1ccc(OCC[C@@H]2CCCCN2C(=O)[C@@H](CC3CCCCC3)NCC(=O)O)cc1 > Thrombin $$$$ CHEMBL307201 SciTegic04131216432D 47 48 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 2 0 21 15 1 0 21 22 1 0 22 13 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 28 30 1 0 30 31 2 0 30 32 1 0 8 33 2 0 33 4 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 44 46 1 0 44 47 1 0 M END > CHEMBL307201 > NC(=N)c1cccc(CNC(=O)c2cc3cc(N)ccc3n2Cc4cccc(c4)C(=N)N)c1.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL212616 SciTegic04131216432D 43 45 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 6 10 2 0 10 11 1 0 11 12 2 0 12 4 1 0 11 13 1 0 13 14 1 0 13 15 1 0 10 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 20 19 1 1 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 20 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 33 1 0 36 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 M END > CHEMBL212616 > CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCN(CC3)C(=O)CCN > Thrombin $$$$ CHEMBL419227 SciTegic04131216432D 32 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 8 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 17 16 1 1 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 20 31 1 0 31 17 1 0 31 32 2 0 M END > CHEMBL419227 > COc1ccc2cc(ccc2c1)S(=O)(=O)N[C@H]3CCN(Cc4cccc(c4)C(=N)N)C3=O > Thrombin $$$$ CHEMBL518179 SciTegic04131216432D 41 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 14 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 20 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 36 40 1 0 40 41 1 0 41 33 1 0 M END > CHEMBL518179 > CCOc1ccc(cc1)c2cccc(c2)S(=O)(=O)NC(Cc3cccc(c3)C(=N)N)C(=O)N4CCC(CCN)CC4 > Thrombin $$$$ CHEMBL327404 SciTegic04131216432D 45 47 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 6 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 17 19 1 0 6 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 35 36 2 0 35 37 2 0 35 38 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 M END > CHEMBL327404 > COC(=O)CC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cn3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL310857 SciTegic04131216432D 35 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 17 34 2 0 34 2 1 0 34 35 1 0 M END > CHEMBL310857 > Cc1c(F)c(Oc2cccc(c2)C(=N)N)nc(Oc3cccc(c3)C(=O)Nc4ccccc4)c1F > Thrombin $$$$ CHEMBL79986 SciTegic04131216432D 32 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 18 23 1 0 23 24 2 0 23 25 1 0 14 26 2 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 2 0 30 12 1 0 30 31 1 0 10 32 2 0 32 6 1 0 M END > CHEMBL79986 > CN(C)C(=O)c1cccc(Oc2nc(Oc3cc(ccc3N)C(=N)N)c(F)c(C)c2F)c1 > Thrombin $$$$ CHEMBL82456 SciTegic04131216432D 33 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 22 16 1 0 22 23 1 0 18 24 1 0 24 25 2 0 24 26 1 0 14 27 2 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 2 0 31 12 1 0 31 32 1 0 10 33 2 0 33 6 1 0 M END > CHEMBL82456 > CN(C)C(=O)c1cccc(Oc2nc(Oc3cc(cc(O)c3O)C(=N)N)c(F)c(C)c2F)c1 > Thrombin $$$$ CHEMBL83054 SciTegic04131216432D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 18 20 1 0 20 21 2 0 20 22 1 0 12 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 2 0 27 10 1 0 27 28 1 0 8 29 2 0 29 4 1 0 M END > CHEMBL83054 > CCNc1cccc(Oc2nc(Oc3cccc(c3)C(=N)N)c(F)c(C)c2F)c1 > Thrombin $$$$ CHEMBL44177 SciTegic04131216432D 36 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 1 1 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 23 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 1 0 30 33 2 0 33 26 1 0 16 34 1 0 34 35 1 0 34 36 1 0 M END > CHEMBL44177 > COC(=O)[C@H](Cc1cccc(c1)C(=N)N)[C@H](NC(=O)c2ccc(cc2)c3cccc(CN)c3)C(C)C > Thrombin $$$$ CHEMBL44831 SciTegic04131216432D 37 39 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 1 1 17 18 1 0 18 19 1 0 18 20 1 0 16 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 27 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 1 0 35 36 1 0 34 37 2 0 37 30 1 0 M END > CHEMBL44831 > COC(=O)[C@H](Cc1cccc(c1)C(=N)N)[C@@H](CC(C)C)NC(=O)c2ccc(cc2)c3cccc(CN)c3 > Thrombin $$$$ CHEMBL417714 SciTegic04131216432D 39 42 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 1 1 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 23 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 16 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 34 1 0 M END > CHEMBL417714 > COC(=O)[C@H](Cc1cccc(c1)C(=N)N)[C@H](NC(=O)c2ccc(cc2)c3ccccc3)\C=C\c4ccccc4 > Thrombin $$$$ CHEMBL356466 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 24 26 1 0 16 27 1 0 27 11 1 0 27 28 2 0 9 29 1 0 29 30 2 0 30 6 1 0 M END > CHEMBL356466 > CN(C)C(=N)c1ccc(\C=C/2\CCCC\C(=C\c3ccc(cc3)C(=N)N)\C2=O)cc1 > Thrombin $$$$ CHEMBL183613 SciTegic04131216432D 27 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 12 1 0 11 17 1 0 17 7 1 0 17 18 2 0 18 4 1 0 9 19 1 0 19 20 1 0 20 21 1 0 21 19 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 M END > CHEMBL183613 > NC(=N)c1ccc2cc(cc(c3cocc3)c2c1)C4CC4c5ccccc5 > Thrombin $$$$ CHEMBL433501 SciTegic04131216432D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 M END > CHEMBL433501 > NC(=N)c1ccc2[nH]c(nc2c1)c3ccccc3O > Thrombin $$$$ CHEMBL422321 SciTegic04131216432D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 20 23 1 0 23 24 2 0 23 25 1 0 15 26 1 0 26 9 1 0 26 27 2 0 7 28 1 0 28 29 2 0 29 4 1 0 M END > CHEMBL422321 > NC(=N)c1ccc(\C=C/2\CCCCC\C(=C/c3ccc(cc3)C(=N)N)\C2=O)cc1 > Thrombin $$$$ CHEMBL358918 SciTegic04131216432D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 20 23 1 0 23 24 2 0 23 25 1 0 15 26 1 0 26 9 1 0 26 27 2 0 7 28 1 0 28 29 2 0 29 4 1 0 M END > CHEMBL358918 > NC(=N)c1ccc(\C=C/2\CCCCC\C(=C\c3ccc(cc3)C(=N)N)\C2=O)cc1 > Thrombin $$$$ CHEMBL150434 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 22 25 1 0 25 26 2 0 25 27 1 0 17 28 1 0 28 9 1 0 28 29 2 0 7 30 1 0 30 31 2 0 31 4 1 0 M END > CHEMBL150434 > NC(=N)c1ccc(\C=C\2/CCCCCCC\C(=C/c3ccc(cc3)C(=N)N)\C2=O)cc1 > Thrombin $$$$ CHEMBL85757 SciTegic04131216432D 29 32 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 25 26 1 0 26 18 1 0 13 27 1 0 27 10 1 0 27 28 2 0 8 29 2 0 29 4 1 0 M END > CHEMBL85757 > NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1 > Thrombin $$$$ CHEMBL421367 SciTegic04131216432D 31 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 21 1 0 27 28 2 0 28 18 1 0 13 29 1 0 29 10 1 0 29 30 2 0 8 31 2 0 31 4 1 0 M END > CHEMBL421367 > NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4c(N)nccc4c3)C2=O)c1 > Thrombin $$$$ CHEMBL330582 SciTegic04131216432D 30 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 20 1 0 26 27 1 0 27 18 1 0 13 28 1 0 28 10 1 0 28 29 2 0 8 30 2 0 30 4 1 0 M END > CHEMBL330582 > NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4ccc(Cl)nc4s3)C2=O)c1 > Thrombin $$$$ CHEMBL341979 SciTegic04131216432D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 26 27 1 0 27 28 2 0 27 29 2 0 27 30 1 0 10 31 1 0 31 7 1 0 31 32 2 0 32 4 1 0 M END > CHEMBL341979 > NC(=N)c1ccc2NCC(CC(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N)c2c1 > Thrombin $$$$ CHEMBL62588 SciTegic04131216432D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 2 0 10 11 1 0 11 12 2 0 12 4 1 0 12 13 1 0 8 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 21 1 0 18 26 2 0 26 14 1 0 26 27 1 0 M END > CHEMBL62588 > NC(=N)c1cc2[nH]c(nc2cc1F)c3cccc(OCC4CCCO4)c3O > Thrombin $$$$ CHEMBL121981 SciTegic04131216432D 33 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 2 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 23 32 1 0 32 33 2 0 33 20 1 0 M END > CHEMBL121981 > CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc(OCc3ccccc3)cc2 > Thrombin $$$$ CHEMBL64676 SciTegic04131216432D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 13 1 0 17 22 1 0 22 23 2 0 22 24 1 0 M END > CHEMBL64676 > CC(C)COc1cccc(c1O)c2nc3cc(ccc3[nH]2)C(=N)N > Thrombin $$$$ CHEMBL24827 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 2 0 18 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 27 21 1 0 14 28 2 0 28 10 1 0 7 29 1 0 29 30 2 0 30 4 1 0 M END > CHEMBL24827 > NC(=N)c1ccc(COc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)cc1 > Thrombin $$$$ CHEMBL48206 SciTegic04131216432D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 17 28 2 0 28 10 1 0 8 29 2 0 29 4 1 0 M END > CHEMBL48206 > NC(=N)c1cccc(Oc2ccc(C(=O)N)c(Oc3cccc(c3)C(=N)N)n2)c1 > Thrombin $$$$ CHEMBL48161 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 17 19 1 0 9 20 1 0 20 21 2 0 21 6 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 27 29 1 0 29 30 2 0 29 31 1 0 M END > CHEMBL48161 > CCOC(=O)c1ccc(Oc2cccc(c2)C(=N)N)nc1Oc3cccc(c3)C(=N)N > Thrombin $$$$ CHEMBL62897 SciTegic04131216432D 22 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 I 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 2 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 16 20 1 0 20 21 1 0 20 22 2 0 22 13 1 0 M END > CHEMBL62897 > Cc1cc(I)c(O)c(c1)C(=O)Nc2ccc(C(=N)N)c(Cl)c2 > Thrombin $$$$ CHEMBL33705 SciTegic04131216432D 29 31 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 2 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 23 1 0 28 29 2 0 29 20 1 0 M END > CHEMBL33705 > C[C@H](NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc3OCCOc3c2 > Thrombin $$$$ CHEMBL122916 SciTegic04131216432D 35 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 2 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 24 1 0 23 30 1 0 30 31 2 0 31 20 1 0 30 32 1 0 32 33 1 0 32 34 1 0 32 35 1 0 M END > CHEMBL122916 > CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc(N3CCOCC3)c(c2)C(F)(F)F > Thrombin $$$$ CHEMBL105121 SciTegic04131216432D 40 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 6 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 29 31 1 0 31 32 2 0 31 33 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 M END > CHEMBL105121 > COC(=O)CN(CCc1ccc(cc1)c2ccccc2S(=O)(=O)N)c3cccc(c3)C(=N)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL319206 SciTegic04131216432D 45 47 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 6 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 17 19 1 0 6 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 35 36 1 0 35 37 1 0 35 38 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 M END > CHEMBL319206 > COC(=O)CC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cc3)c4ccccc4C(F)(F)F.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL327331 SciTegic04131216432D 46 49 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 15 1 0 13 20 1 0 20 10 1 0 13 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 27 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 36 37 2 0 36 38 2 0 36 39 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL327331 > NC(=N)c1cccc(c1)C2=NOC(Cn3cnnn3)(C2)C(=O)Nc4ncc(cn4)c5ccccc5S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL499200 SciTegic04131216432D 42 45 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 17 19 2 0 17 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 27 29 1 0 29 30 2 0 29 31 1 0 21 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 37 41 1 0 41 42 1 0 42 34 1 0 M END > CHEMBL499200 > CC(C)Oc1ccc(cc1)c2cccc(c2)S(=O)(=O)NC(Cc3cccc(c3)C(=N)N)C(=O)N4CCC(CCN)CC4 > Thrombin $$$$ CHEMBL498675 SciTegic04131216432D 33 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 8 7 1 1 8 9 1 0 9 10 1 1 9 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 15 14 1 1 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 15 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 28 31 1 0 31 32 2 0 31 33 1 0 M END > CHEMBL498675 > CCCS(=O)(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCc1ccc(cc1)C(=N)N > Thrombin $$$$ CHEMBL305809 SciTegic04131216432D 40 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 18 23 1 0 23 24 2 0 23 25 1 0 14 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 32 1 0 30 38 1 0 38 26 1 0 38 39 2 0 39 12 1 0 10 40 2 0 40 6 1 0 M END > CHEMBL305809 > CN(C)C(=O)c1cccc(Oc2nc(Oc3cc(ccc3O)C(=N)N)c4nc(C)n(Cc5ccccc5)c4n2)c1 > Thrombin $$$$ CHEMBL439642 SciTegic04131216432D 28 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 8 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 24 26 1 0 26 27 2 0 26 28 1 0 M END > CHEMBL439642 > CC(C)OC(=O)CC(CCc1ccc(cc1)C(=N)N)c2cccc(c2)C(=N)N > Thrombin $$$$ CHEMBL378657 SciTegic04131216432D 41 43 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 17 16 1 1 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 17 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 33 40 1 0 40 41 1 0 41 30 1 0 M END > CHEMBL378657 > NCCC(=O)Nc1cccc(c1)S(=O)(=O)N[C@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCC(CCNC(=N)N)CC3 > Thrombin $$$$ CHEMBL327403 SciTegic04131216432D 45 47 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 6 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 17 19 1 0 6 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 35 36 2 0 35 37 2 0 35 38 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 M END > CHEMBL327403 > CCCOCC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL122309 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 2 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 23 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 26 1 0 M END > CHEMBL122309 > CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc(cc2)N3CCOCC3 > Thrombin $$$$ CHEMBL333266 SciTegic04131216432D 40 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 18 20 1 0 20 21 2 3 21 22 1 0 22 23 1 0 23 24 1 0 24 20 1 0 24 25 1 0 12 26 2 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 31 36 1 0 36 37 2 0 36 38 1 0 27 39 2 0 39 9 1 0 39 40 1 0 M END > CHEMBL333266 > CCOC(=O)CN(C)c1c(F)c(Oc2cccc(c2)C3=NCCN3C)nc(Oc4cc(ccc4O)C(=N)N)c1F > Thrombin $$$$ CHEMBL81086 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 11 16 2 0 16 7 1 0 5 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 24 26 1 0 26 27 2 0 26 28 1 0 18 29 2 0 29 2 1 0 29 30 1 0 M END > CHEMBL81086 > Cc1c(F)c(Oc2cccc(CC(=O)O)c2)nc(Oc3cccc(c3)C(=N)N)c1F > Thrombin $$$$ CHEMBL84502 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 16 18 1 0 18 19 2 0 18 20 1 0 10 21 2 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 2 0 25 8 1 0 25 26 1 0 6 27 2 0 27 28 1 0 28 29 2 0 29 4 1 0 29 30 1 0 M END > CHEMBL84502 > CN(C)c1cc(Oc2nc(Oc3cccc(c3)C(=N)N)c(F)c(C)c2F)ccc1Cl > Thrombin $$$$ CHEMBL312275 SciTegic04131216432D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 17 28 2 0 28 2 1 0 28 29 1 0 M END > CHEMBL312275 > Cc1c(F)c(Oc2cccc(c2)C(=N)N)nc(Oc3cccc(c3)C(=O)O)c1F > Thrombin $$$$ CHEMBL432939 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 19 24 1 0 24 25 2 0 24 26 1 0 15 27 2 0 27 11 1 0 13 28 1 0 28 29 2 0 28 30 1 0 9 31 2 0 31 5 1 0 M END > CHEMBL432939 > NCCNc1cccc(Oc2cc(cc(Oc3cc(ccc3O)C(=N)N)n2)C(=O)O)c1 > Thrombin $$$$ CHEMBL92406 SciTegic04131216432D 30 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 21 1 0 26 27 2 0 27 18 1 0 13 28 1 0 28 10 1 0 28 29 2 0 8 30 2 0 30 4 1 0 M END > CHEMBL92406 > NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ncccc4c3)C2=O)c1 > Thrombin $$$$ CHEMBL55364 SciTegic04131216432D 21 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 8 21 2 0 21 4 1 0 M END > CHEMBL55364 > NC(=N)c1cccc(OCCNC(=O)c2ccccc2)c1 > Thrombin $$$$ CHEMBL599036 SciTegic04131216432D 23 23 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 6 1 0 10 11 1 1 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 M END > CHEMBL599036 > Cl.CCC(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL604386 SciTegic04131216432D 28 29 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 13 11 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 13 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 21 1 0 8 27 1 0 27 28 2 0 28 5 1 0 M END > CHEMBL604386 > Cl.NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC3CCCCC3)cc1 > Thrombin $$$$ CHEMBL173765 SciTegic04131216432D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 18 21 1 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 8 29 2 0 29 4 1 0 M END > CHEMBL173765 > NC(=N)c1ccc2c(ccn2CC(=O)N3CCC(CC3)C(O)c4ccccc4)c1 > Thrombin $$$$ CHEMBL335340 SciTegic04131216432D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 20 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 28 29 1 0 29 30 2 0 29 31 2 0 29 32 1 0 M END > CHEMBL335340 > NC(=N)c1ccc2c(c1)ncn2CC(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N > Thrombin $$$$ CHEMBL136215 SciTegic04131216432D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 27 28 1 0 28 29 2 0 28 30 2 0 28 31 1 0 10 32 1 0 32 7 1 0 32 33 2 0 33 4 1 0 M END > CHEMBL136215 > NC(=N)c1ccc2[nH]cc(CC(=O)Nc3ccc(cc3F)c4ccccc4S(=O)(=O)N)c2c1 > Thrombin $$$$ CHEMBL136100 SciTegic04131216432D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 26 27 1 0 27 28 2 0 27 29 2 0 27 30 1 0 10 31 1 0 31 7 1 0 31 32 2 0 32 4 1 0 M END > CHEMBL136100 > NC(=N)c1ccc2cnn(CC(=O)Nc3ccc(cn3)c4ccccc4S(=O)(=O)N)c2c1 > Thrombin $$$$ CHEMBL168290 SciTegic04131216432D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 2 0 13 15 1 0 4 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 2 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 27 28 1 0 17 29 2 0 29 2 1 0 M END > CHEMBL168290 > Cc1cc(OCc2ccc(cc2)C(=N)N)cc(OS(=O)(=O)c3ccccc3Cl)c1 > Thrombin $$$$ CHEMBL47207 SciTegic04131216432D 33 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 1 1 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 33 27 1 0 M CHG 1 30 1 M END > CHEMBL47207 > COC(=O)[C@H](Cc1cccc(c1)C(=N)N)[C@@H](C)NC(=O)c2ccc(cc2)c3cc[n+](C)cc3 > Thrombin $$$$ CHEMBL176568 SciTegic04131216432D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 16 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 25 1 0 30 31 2 0 31 22 1 0 28 32 1 0 32 33 2 0 32 34 1 0 20 35 1 0 35 14 1 0 35 36 2 0 36 11 1 0 M END > CHEMBL176568 > CC(=N)N1CCC(CC1)Oc2ccc3cc(C(=O)O)n(Cc4ccc5ccc(cc5c4)C(=N)N)c3c2 > Thrombin $$$$ CHEMBL212577 SciTegic04131216432D 37 39 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 1 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 18 20 1 0 20 21 2 0 20 22 1 0 12 23 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 31 37 2 0 37 27 1 0 M END > CHEMBL212577 > NCCC1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(NC(=O)CN)c3 > Thrombin $$$$ CHEMBL70730 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 20 22 1 0 22 23 2 0 22 24 1 0 14 25 2 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 2 0 29 12 1 0 29 30 1 0 10 31 2 0 31 6 1 0 M END > CHEMBL70730 > CN(C)C(=O)c1cccc(Oc2nc(Oc3cccc(c3)C(=N)N)c(F)c(C)c2F)c1 > Thrombin $$$$ CHEMBL461440 SciTegic04131216432D 37 39 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 10 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 16 15 1 1 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 22 24 1 0 24 25 2 0 24 26 1 0 16 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 32 36 1 0 36 37 1 0 37 29 1 0 M END > CHEMBL461440 > CCC(=O)Nc1cccc(c1)S(=O)(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCC(CCN)CC3 > Thrombin $$$$ CHEMBL524462 SciTegic04131216432D 32 32 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 8 7 1 1 8 9 1 0 9 10 1 1 9 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 15 14 1 1 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 15 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 27 30 1 0 30 31 2 0 30 32 1 0 M END > CHEMBL524462 > CCCS(=O)(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(cc1)C(=N)N > Thrombin $$$$ CHEMBL497307 SciTegic04131216432D 38 39 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 1 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 5 17 1 0 17 18 2 0 17 19 1 0 20 19 1 1 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 20 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 33 36 1 0 36 37 2 0 36 38 1 0 M END > CHEMBL497307 > CC[C@H](C)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCC(=O)N)C(=O)NCc2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL568525 SciTegic04131216432D 51 51 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 13 21 1 0 21 22 2 0 21 23 1 0 24 23 1 1 24 25 1 0 25 26 1 0 25 27 1 0 24 28 1 0 28 29 2 0 28 30 1 0 31 30 1 1 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 31 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 2 0 48 43 1 0 46 49 1 0 49 50 2 0 49 51 1 0 M END > CHEMBL568525 > CCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(cc1)C(=N)N > Thrombin $$$$ CHEMBL379958 SciTegic04131216432D 43 46 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 17 18 1 1 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 17 28 1 0 28 29 1 0 29 30 2 0 29 31 2 0 29 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 32 1 0 35 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 38 1 0 M END > CHEMBL379958 > NC(=N)NCCC(=O)N1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc(cc3)c4ccccc4 > Thrombin $$$$ CHEMBL333958 SciTegic04131216432D 32 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 13 30 1 0 30 10 1 0 30 31 2 0 8 32 2 0 32 4 1 0 M END > CHEMBL333958 > NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cccc(c3)c4ccccc4)C2=O)c1 > Thrombin $$$$ CHEMBL106709 SciTegic04131216432D 40 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 5 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 29 31 1 0 31 32 2 0 31 33 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 M END > CHEMBL106709 > CC(=O)CN(CCCc1ccc(cc1)c2ccccc2S(=O)(=O)N)c3cccc(c3)C(=N)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL199268 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 5 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 22 25 1 0 25 26 2 0 25 27 1 0 17 28 1 0 28 29 2 0 28 30 1 0 M END > CHEMBL199268 > COc1cc(ccc1OCc2ccccc2)C(Nc3ccc(cc3)C(=N)N)C(=O)O > Thrombin $$$$ CHEMBL162289 SciTegic04131216432D 35 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 18 19 1 0 19 20 2 0 19 21 2 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 25 1 0 29 30 2 0 30 22 1 0 17 31 1 0 31 12 1 0 31 32 2 0 7 33 1 0 33 34 1 0 33 35 2 0 35 4 1 0 M END > CHEMBL162289 > NC(=N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4OCCc4c3)C2=O)c(F)c1 > Thrombin $$$$ CHEMBL316311 SciTegic04131216432D 44 46 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 5 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 14 16 1 0 16 17 2 0 16 18 1 0 5 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 25 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 33 34 1 0 34 35 2 0 34 36 2 0 34 37 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 41 43 1 0 41 44 1 0 M END > CHEMBL316311 > CCSCC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ncc(cn3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL269575 SciTegic04131216432D 39 42 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 6 5 1 1 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 7 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 6 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 22 1 0 26 27 1 1 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 34 37 1 0 37 38 2 0 37 39 1 0 M END > CHEMBL269575 > CS(=O)(=O)N[C@H](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[C@H]3C(=O)NCc4ccc(cc4)C(=N)N > Thrombin $$$$ CHEMBL1808950 SciTegic04131216432D 39 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 9 1 0 7 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 29 32 1 0 32 33 2 0 32 34 1 0 22 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 20 1 0 38 39 2 0 39 17 1 0 M END > CHEMBL1808950 > CCOC(=O)CN(Cc1cc(F)cc(F)c1)c2ccc3OC(C)(COc4ccc(cc4)C(=N)N)CN(C)c3c2 > Thrombin $$$$ CHEMBL102345 SciTegic04131216432D 36 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 21 1 0 19 26 1 0 26 27 1 0 27 16 1 0 15 28 1 0 28 10 1 0 28 29 2 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 33 35 1 0 33 36 1 0 M END > CHEMBL102345 > NC(=N)c1cccc(c1)N2CCCCN(C3CCN(Cc4cccs4)CC3)C2=O.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL379194 SciTegic04131216432D 38 40 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 1 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 18 20 1 0 20 21 2 0 20 22 1 0 12 23 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 31 38 2 0 38 27 1 0 M END > CHEMBL379194 > NCCC1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(NC(=O)CCN)c3 > Thrombin $$$$ CHEMBL209794 SciTegic04131216432D 42 45 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 10 13 1 0 13 14 2 0 13 15 1 0 15 16 1 1 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 21 23 1 0 23 24 2 0 23 25 1 0 15 26 1 0 26 27 1 0 27 28 2 0 27 29 2 0 27 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 35 1 0 33 41 1 0 41 42 2 0 42 30 1 0 M END > CHEMBL209794 > NC(=N)NCCC1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc(Oc4ccccc4)cc3 > Thrombin $$$$ CHEMBL92836 SciTegic04131216432D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 13 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 27 29 1 0 29 30 2 0 29 31 1 0 8 32 2 0 32 4 1 0 M END > CHEMBL92836 > NC(=N)c1cccc(COC(=O)c2cc3ccccc3n2Cc4cccc(c4)C(=N)N)c1 > Thrombin $$$$ CHEMBL24907 SciTegic04131216432D 35 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 7 18 2 0 18 19 1 0 19 20 2 0 20 5 1 0 20 21 1 0 21 3 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 26 1 0 31 32 2 0 32 23 1 0 29 33 1 0 33 34 2 0 33 35 1 0 M END > CHEMBL24907 > CCc1nc2cc(OC3CCN(CC3)C(=N)C)ccc2n1Cc4ccc5ccc(cc5c4)C(=N)N > Thrombin $$$$ CHEMBL554176 SciTegic04131216432D 48 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 5 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 16 31 1 0 31 12 1 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 33 1 0 37 39 1 0 39 40 2 0 39 41 1 0 42 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 45 47 1 0 45 48 1 0 M CHG 2 27 1 42 -1 M END > CHEMBL554176 > CC(C)(C)OC(=O)Nc1ccc2c(c1)cc(C(=O)NCc3ccc(cc3)[N+](C)(C)C)n2Cc4cccc(c4)C(=N)N.[O-]C(=O)C(F)(F)F > Thrombin $$$$ CHEMBL419704 SciTegic04131216432D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 13 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 28 30 1 0 30 31 2 0 30 32 1 0 8 33 2 0 33 4 1 0 M END > CHEMBL419704 > NC(=N)c1cccc(CNC(=O)c2c(Cl)c3ccccc3n2Cc4cccc(c4)C(=N)N)c1 > Thrombin $$$$ CHEMBL327408 SciTegic04131216432D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 14 1 0 20 21 1 0 21 12 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 27 29 1 0 29 30 2 0 29 31 1 0 7 32 1 0 32 33 2 0 33 4 1 0 M END > CHEMBL327408 > NC(=N)c1ccc(CNC(=O)c2cc3c(O)cccc3n2Cc4cccc(c4)C(=N)N)cc1 > Thrombin $$$$ CHEMBL329182 SciTegic04131216432D 35 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 10 1 0 19 13 1 0 11 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 28 29 1 0 29 30 2 0 30 24 1 0 29 31 1 0 31 32 1 0 31 33 1 0 31 34 1 0 8 35 2 0 35 4 1 0 M END > CHEMBL329182 > NC(=N)c1cccc(Cn2c(cc3c(O)cccc23)C(=O)NCc4cc(F)cc(c4)C(F)(F)F)c1 > Thrombin $$$$ CHEMBL25698 SciTegic04131216432D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 7 18 2 0 18 19 1 0 19 20 2 0 20 5 1 0 20 21 1 0 21 3 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 27 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 32 35 1 0 35 36 2 0 35 37 1 0 M END > CHEMBL25698 > CCc1nc2cc(OC3CCN(CC3)C(=N)C)ccc2n1Cc4cccc(c4)c5ccc(cc5)C(=N)N > Thrombin $$$$ CHEMBL460143 SciTegic04131216432D 37 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 7 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 27 30 1 0 30 31 2 0 30 32 1 0 20 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 18 1 0 36 37 2 0 37 15 1 0 M END > CHEMBL460143 > CCOC(=O)CN(Cc1ccccc1)c2ccc3OC(C)(COc4ccc(cc4)C(=N)N)CN(C)c3c2 > Thrombin $$$$ CHEMBL177038 SciTegic04131216432D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 8 29 2 0 29 4 1 0 M END > CHEMBL177038 > NC(=N)c1ccc2c(ccn2CC(=O)N3CCC(CC3)C(=O)c4ccccc4)c1 > Thrombin $$$$ CHEMBL96433 SciTegic04131216432D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 M END > CHEMBL96433 > NC(=N)c1ccc2[nH]c(cc2c1)c3cccc(c3O)c4ccccc4 > Thrombin $$$$ CHEMBL127407 SciTegic04131216432D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 6 2 0 10 11 1 0 11 12 2 0 12 4 1 0 12 13 1 0 8 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 18 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 M END > CHEMBL127407 > NC(=N)c1cc2cc([nH]c2cc1O)c3cccc(c3O)c4ccccc4 > Thrombin $$$$ CHEMBL64838 SciTegic04131216432D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 11 1 0 15 20 1 0 20 21 2 0 20 22 1 0 M END > CHEMBL64838 > CCOc1cccc(c1O)c2nc3cc(ccc3[nH]2)C(=N)N > Thrombin $$$$ CHEMBL138478 SciTegic04131216432D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 6 1 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 29 30 1 0 30 31 2 0 30 32 2 0 30 33 1 0 M END > CHEMBL138478 > CN(C(=O)Cc1c[nH]c2ccc(cc12)C(=N)N)c3ccc(cc3)c4ccccc4S(=O)(=O)N > Thrombin $$$$ CHEMBL122600 SciTegic04131216432D 34 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 2 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 31 25 1 0 31 32 1 0 23 33 1 0 33 34 2 0 34 20 1 0 M END > CHEMBL122600 > CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc(Oc3ccc(Cl)cc3Cl)cc2 > Thrombin $$$$ CHEMBL94336 SciTegic04131216432D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 1 0 14 25 1 0 25 9 1 0 25 26 2 0 7 27 1 0 27 28 2 0 28 4 1 0 M END > CHEMBL94336 > NC(=N)c1ccc(\C=C/2\CCCC\C(=C/c3ccc(cc3)C(=N)N)\C2=O)cc1 > Thrombin $$$$ CHEMBL343784 SciTegic04131216432D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 10 26 1 0 26 7 1 0 26 27 2 0 27 4 1 0 M END > CHEMBL343784 > NC(=N)c1ccc2ncn(CC(=O)c3ccc(cc3)c4ccccc4)c2c1 > Thrombin $$$$ CHEMBL494128 SciTegic04131216432D 38 40 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 17 16 1 1 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 17 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 30 1 0 35 36 1 1 36 37 2 0 36 38 1 0 M END > CHEMBL494128 > NCCC(=O)Nc1cccc(c1)S(=O)(=O)N[C@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCCC[C@@H]3C(=O)O > Thrombin $$$$ CHEMBL118989 SciTegic04131216432D 37 40 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 17 16 1 1 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 24 33 1 0 33 34 2 0 33 35 1 0 20 36 1 0 36 17 1 0 36 37 2 0 M END > CHEMBL118989 > COc1ccc2ccc(cc2c1)S(=O)(=O)N[C@H]3CCN(Cc4cc(ccc4OCC(=O)O)C(=N)N)C3=O > Thrombin $$$$ CHEMBL368072 SciTegic04131216432D 38 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 13 1 0 16 19 1 0 19 20 2 0 19 21 1 0 11 22 1 0 22 23 2 0 23 8 1 0 23 24 1 0 24 6 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 29 1 0 34 35 2 0 35 26 1 0 32 36 1 0 36 37 2 0 36 38 1 0 M END > CHEMBL368072 > CN(C)C(=O)c1cc2ccc(OC3CCN(CC3)C(=N)C)cc2n1Cc4ccc5ccc(cc5c4)C(=N)N > Thrombin $$$$ CHEMBL172413 SciTegic04131216432D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 22 1 0 27 28 2 0 28 19 1 0 25 29 1 0 29 30 2 0 29 31 1 0 16 32 1 0 32 33 2 0 33 10 1 0 33 13 1 0 M END > CHEMBL172413 > NC(=N)c1ccc(cc1)n2ccc3ccc(NCc4ccc5ccc(cc5c4)C(=N)N)cc23 > Thrombin $$$$ CHEMBL51173 SciTegic04131216432D 37 40 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 21 1 0 26 27 2 0 27 18 1 0 9 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 30 1 0 7 36 1 0 36 37 2 0 37 4 1 0 M END > CHEMBL51173 > NC(=N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N4CCCCC4)cc1 > Thrombin $$$$ CHEMBL156578 SciTegic04131216432D 27 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 7 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 22 25 1 0 25 26 2 0 25 27 1 0 M END > CHEMBL156578 > CCOC(=O)CC(CCc1ccc(cc1)C(=N)N)c2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL117156 SciTegic04131216432D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 21 1 0 26 27 2 0 27 18 1 0 8 28 2 0 28 4 1 0 M END > CHEMBL117156 > NC(=N)c1cccc(CNC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)c1 > Thrombin $$$$ CHEMBL377763 SciTegic04131216432D 44 46 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 6 10 2 0 10 11 1 0 11 12 2 0 12 4 1 0 11 13 1 0 13 14 1 0 13 15 1 0 10 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 20 19 1 1 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 20 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 33 1 0 36 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 M END > CHEMBL377763 > CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCC(CC3)C(=O)NCCN > Thrombin $$$$ CHEMBL381148 SciTegic04131216432D 18 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > CHEMBL381148 > NC(=N)c1ccc2[nH]c(nc2c1)c3ccccn3 > Thrombin $$$$ CHEMBL460378 SciTegic04131216432D 40 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 13 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 25 27 1 0 27 28 2 0 27 29 1 0 19 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 35 39 1 0 39 40 1 0 40 32 1 0 M END > CHEMBL460378 > COc1ccc(cc1)c2cccc(c2)S(=O)(=O)NC(Cc3cccc(c3)C(=N)N)C(=O)N4CCC(CCN)CC4 > Thrombin $$$$ CHEMBL91796 SciTegic04131216432D 41 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 6 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 17 19 1 0 6 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 38 40 1 0 38 41 1 0 M END > CHEMBL91796 > COC(=O)CC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cc3)c4ccccc4.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL354456 SciTegic04131216432D 34 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 18 19 1 0 19 20 2 0 19 21 2 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 25 1 0 29 30 2 0 30 22 1 0 17 31 1 0 31 12 1 0 31 32 2 0 7 33 1 0 33 34 2 0 34 4 1 0 M END > CHEMBL354456 > NC(=N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4OCCc4c3)C2=O)cc1 > Thrombin $$$$ CHEMBL101586 SciTegic04131216432D 38 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 15 30 1 0 30 10 1 0 30 31 2 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 35 37 1 0 35 38 1 0 M END > CHEMBL101586 > NC(=N)c1cccc(c1)N2CCCCN(C3CCN(CC3)C(=O)c4ccccc4)C2=O.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL365986 SciTegic04131216432D 52 54 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 7 1 1 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 1 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 12 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 32 35 1 0 35 36 2 0 35 37 1 0 27 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 26 1 0 42 43 2 0 43 23 1 0 8 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 47 48 1 0 49 50 1 0 50 51 2 0 50 52 1 0 M END > CHEMBL365986 > CCOC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)C(=O)Nc2ccc3N(Cc4ccc(cc4)C(=N)N)C(=O)COc3c2)C(=O)OCC.CC(=O)O > Thrombin $$$$ CHEMBL287473 SciTegic04131216432D 25 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 17 1 0 7 24 1 0 24 25 2 0 25 4 1 0 M END > CHEMBL287473 > NC(=N)c1ccc(NC(=O)NCC(=O)NCc2cccc(Br)c2)cc1 > Thrombin $$$$ CHEMBL516786 SciTegic04131216432D 39 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 18 20 1 0 20 21 2 0 20 22 1 0 12 23 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 31 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 36 38 1 0 38 39 2 0 39 33 1 0 M END > CHEMBL516786 > NCCC1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(c3)c4ccc(Cl)cc4 > Thrombin $$$$ CHEMBL154322 SciTegic04131216432D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 4 24 1 0 24 25 1 0 25 2 2 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 30 32 1 0 32 33 2 0 32 34 1 0 M END > CHEMBL154322 > Cc1cc(C(=O)Nc2ccc(cn2)c3ccccc3S(=O)(=O)N)n(n1)c4cccc(c4)C(=N)N > Thrombin $$$$ CHEMBL436684 SciTegic04131216432D 46 49 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 15 1 0 13 20 1 0 20 10 1 0 13 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 27 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 36 37 2 0 36 38 2 0 36 39 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL436684 > NC(=N)c1cccc(c1)C2=NOC(Cn3cncn3)(C2)C(=O)Nc4ccc(cc4)c5ccccc5S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL331690 SciTegic04131216432D 45 49 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 3 26 27 1 0 27 28 1 0 28 29 1 0 29 25 1 0 29 30 1 0 17 31 2 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 34 1 0 39 40 1 0 36 41 1 0 41 42 2 0 41 43 1 0 32 44 2 0 44 14 1 0 44 45 1 0 M END > CHEMBL331690 > CCOC(=O)CN1CCC(CC1)Oc2c(F)c(Oc3cccc(c3)C4=NCCN4C)nc(Oc5cc(ccc5O)C(=N)N)c2F > Thrombin $$$$ CHEMBL422688 SciTegic04131216432D 35 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 11 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 4 25 1 0 25 26 1 0 26 2 2 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 31 33 1 0 33 34 2 0 33 35 1 0 M END > CHEMBL422688 > Cc1cc(C(=O)Nc2ccc(cc2F)c3ccccc3S(=O)(=O)C)n(n1)c4cccc(c4)C(=N)N > Thrombin $$$$ CHEMBL211939 SciTegic04131216432D 36 39 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 1 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 18 20 1 0 20 21 2 0 20 22 1 0 12 23 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 30 1 0 35 36 2 0 36 27 1 0 M END > CHEMBL211939 > NCCC1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4c3 > Thrombin $$$$ CHEMBL152854 SciTegic04131216432D 41 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 4 24 1 0 24 25 1 0 25 2 2 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 30 32 1 0 32 33 2 0 32 34 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 38 40 1 0 38 41 1 0 M END > CHEMBL152854 > Cc1cc(C(=O)Nc2ccc(cc2)c3ccccc3S(=O)(=O)N)n(n1)c4cccc(c4)C(=N)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL209963 SciTegic04131216432D 44 46 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 6 10 2 0 10 11 1 0 11 12 2 0 12 4 1 0 11 13 1 0 13 14 1 0 13 15 1 0 10 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 20 19 1 1 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 20 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 33 1 0 37 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 M END > CHEMBL209963 > CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCCN(CC3)C(=O)CCN > Thrombin $$$$ CHEMBL91870 SciTegic04131216432D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 2 0 20 14 1 0 20 21 1 0 21 12 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 27 29 1 0 29 30 2 0 29 31 1 0 7 32 1 0 32 33 2 0 33 4 1 0 M END > CHEMBL91870 > NC(=N)c1ccc(CNC(=O)c2cc3cc(N)ccc3n2Cc4cccc(c4)C(=N)N)cc1 > Thrombin $$$$ CHEMBL479742 SciTegic04131216432D 31 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 11 8 1 1 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 11 1 0 18 14 1 0 13 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 28 29 1 0 21 30 1 0 30 12 1 0 30 31 2 0 M END > CHEMBL479742 > Cl.NC(=N)c1ccc(cc1)[C@H]2C3C(C4CCCN24)C(=O)N(Cc5ccccc5F)C3=O > Thrombin $$$$ CHEMBL461417 SciTegic04131216432D 36 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 1 0 5 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 2 1 0 23 18 1 0 20 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 26 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 M END > CHEMBL461417 > CN1C(=O)C(OCc2ccc(cc2)C(=N)N)Oc3cc(ccc13)C(=O)N(CC(=O)O)c4ccccc4 > Thrombin $$$$ CHEMBL511597 SciTegic04131216432D 39 42 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 7 6 1 1 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 25 28 1 0 28 29 2 0 28 30 1 0 19 31 1 0 31 32 1 0 32 14 1 0 32 33 2 0 33 11 1 0 7 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 34 1 0 M END > CHEMBL511597 > CCOC(=O)C[C@H](NC(=O)c1ccc2N(C)C(=O)C(OCc3ccc(cc3)C(=N)N)Oc2c1)c4ccccc4 > Thrombin $$$$ CHEMBL460567 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 1 0 5 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 2 1 0 23 18 1 0 20 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 M END > CHEMBL460567 > CN1C(=O)C(OCc2ccc(cc2)C(=N)N)Oc3cc(ccc13)C(=O)NCCC(=O)O > Thrombin $$$$ CHEMBL493094 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 1 0 4 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 20 29 2 0 29 30 1 0 30 31 2 0 31 2 1 0 31 18 1 0 M END > CHEMBL493094 > CN1CC(C)(COc2ccc(cc2)C(=N)N)Oc3cc(NC(=O)CCC(=O)O)ccc13 > Thrombin $$$$ CHEMBL347606 SciTegic04131216432D 41 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 4 24 1 0 24 25 2 0 25 2 1 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 30 32 1 0 32 33 2 0 32 34 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 38 40 1 0 38 41 1 0 M END > CHEMBL347606 > Cn1cc(C(=O)Nc2ccc(cc2)c3ccccc3S(=O)(=O)N)c(n1)c4cccc(c4)C(=N)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL424436 SciTegic04131216432D 37 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 31 32 1 0 32 24 2 0 29 33 1 0 33 34 2 0 33 35 1 0 11 36 1 0 36 37 2 0 37 8 1 0 M END > CHEMBL424436 > CCOC(=O)COc1ccc(OCC(=O)N2CCN(CC2)C(=O)c3oc4ccc(cc4c3)C(=N)N)cc1 > Thrombin $$$$ CHEMBL120629 SciTegic04131216432D 31 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 15 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 19 1 0 22 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 24 2 0 14 29 1 0 29 11 1 0 29 30 2 0 9 31 2 0 31 4 1 0 M END > CHEMBL120629 > NC(=N)c1ccc(N)c(CN2CC[C@H](NS(=O)(=O)c3ccc(s3)c4ccon4)C2=O)c1 > Thrombin $$$$ CHEMBL298256 SciTegic04131216432D 52 56 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 15 18 1 0 18 19 2 0 18 20 1 0 21 20 1 1 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 21 1 0 25 29 1 1 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 32 1 0 35 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 47 42 1 0 45 48 1 0 48 49 2 0 48 50 1 0 7 51 1 0 51 52 2 0 52 4 1 0 M END > CHEMBL298256 > NC(=N)c1ccc(CNC(=O)N2CCN(CC2)C(=O)O[C@@H]3CCC[C@@H](CCC3)OC(=O)N4CCN(CC4)C(=O)NCc5ccc(cc5)C(=N)N)cc1 > Thrombin $$$$ CHEMBL493118 SciTegic04131216432D 35 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 17 16 1 1 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 17 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 30 1 0 M END > CHEMBL493118 > NCCC(=O)Nc1cccc(c1)S(=O)(=O)N[C@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCNCC3 > Thrombin $$$$ CHEMBL433600 SciTegic04131216432D 38 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 13 1 0 16 19 1 0 19 20 2 0 19 21 1 0 11 22 1 0 22 23 2 0 23 8 1 0 23 24 1 0 24 6 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 29 1 0 34 35 2 0 35 26 1 0 32 36 1 0 36 37 2 0 36 38 1 0 M END > CHEMBL433600 > CCOC(=O)c1cc2ccc(OC3CCN(CC3)C(=N)C)cc2n1Cc4ccc5ccc(cc5c4)C(=N)N > Thrombin $$$$ CHEMBL92519 SciTegic04131216432D 42 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 6 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 17 19 1 0 6 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 39 41 1 0 39 42 1 0 M END > CHEMBL92519 > COC(=O)CC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cc3)c4ccccc4C.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL307846 SciTegic04131216432D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 10 1 0 19 13 1 0 11 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 28 30 2 0 30 24 1 0 8 31 2 0 31 4 1 0 M END > CHEMBL307846 > NC(=N)c1cccc(Cn2c(cc3c(O)cccc23)C(=O)NCc4cccc(Cl)c4)c1 > Thrombin $$$$ CHEMBL328298 SciTegic04131216432D 43 45 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 4 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 13 15 1 0 15 16 2 0 15 17 1 0 4 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 32 33 1 0 33 34 2 0 33 35 2 0 33 36 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 40 42 1 0 40 43 1 0 M END > CHEMBL328298 > COCC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL48361 SciTegic04131216432D 35 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 1 0 3 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 2 1 0 21 16 1 0 18 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 24 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 M END > CHEMBL48361 > Cn1c(CNc2ccc(cc2)C(=N)N)nc3cc(ccc13)C(=O)N(CCC(=O)O)c4ccccn4 > Thrombin $$$$ CHEMBL72350 SciTegic04131216432D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 16 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 9 27 2 0 27 4 1 0 M END > CHEMBL72350 > NC(=N)c1ccc(O)c(\C=C\CNC(=O)c2ccc(s2)c3ccccn3)c1 > Thrombin $$$$ CHEMBL198843 SciTegic04131216432D 29 31 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 7 1 1 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 8 1 0 6 13 2 0 13 14 1 0 14 15 2 0 15 4 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 24 26 1 0 16 27 1 0 27 28 2 0 27 29 1 0 M END > CHEMBL198843 > CCOc1cc(O[C@H]2CCOC2)cc(c1)C(Nc3ccc(cc3)C(=N)N)C(=O)O > Thrombin $$$$ CHEMBL349545 SciTegic04131216432D 24 24 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 1 0 M END > CHEMBL349545 > CC(=O)N[C@H](CO)C(=O)NCC(=O)NCc1ccc(cc1)C(=N)N > Thrombin $$$$ CHEMBL469090 SciTegic04131216432D 39 42 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 1 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 18 20 1 0 20 21 2 0 20 22 1 0 12 23 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 2 3 37 38 1 0 38 33 1 0 36 39 1 0 M END > CHEMBL469090 > NCCC1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(c3)C4CCC(=NC4)N > Thrombin $$$$ CHEMBL199211 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 8 1 0 6 15 2 0 15 16 1 0 16 17 2 0 17 4 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 23 26 1 0 26 27 2 0 26 28 1 0 18 29 1 0 29 30 2 0 29 31 1 0 M END > CHEMBL199211 > CCOc1cc(OC2CCN(C)CC2)cc(c1)C(Nc3ccc(cc3)C(=N)N)C(=O)O > Thrombin $$$$ CHEMBL51971 SciTegic04131216432D 16 16 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 1 0 M END > CHEMBL51971 > NC(=N)NS(=O)(=O)c1ccc(cc1)C(=N)N > Thrombin $$$$ CHEMBL323381 SciTegic04131216432D 45 46 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 13 15 1 0 15 16 2 0 15 17 1 0 8 18 1 0 18 19 2 0 18 20 2 0 18 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 35 36 2 0 35 37 2 0 35 38 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 M END > CHEMBL323381 > CC(C)OC(=O)CN(c1cccc(c1)C(=N)N)S(=O)(=O)CCc2ccc(cc2)c3ccccc3S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL306300 SciTegic04131216432D 41 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 5 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 2 0 21 15 1 0 21 22 1 0 22 13 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 28 30 1 0 30 31 2 0 30 32 1 0 8 33 1 0 33 34 2 0 34 5 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 38 40 1 0 38 41 1 0 M CHG 2 2 1 35 -1 M END > CHEMBL306300 > C[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(O)ccc3n2Cc4cccc(c4)C(=N)N)cc1.[O-]C(=O)C(F)(F)F > Thrombin $$$$ CHEMBL82873 SciTegic04131216432D 34 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 16 25 1 0 25 26 2 0 25 27 1 0 12 28 2 0 28 29 1 0 28 30 1 0 30 31 1 0 30 32 2 0 32 10 1 0 32 33 1 0 8 34 2 0 34 4 1 0 M END > CHEMBL82873 > CN(C)c1cccc(Oc2nc(Oc3cc(ccc3NS(=O)(=O)C)C(=N)N)c(F)c(C)c2F)c1 > Thrombin $$$$ CHEMBL480315 SciTegic04131216432D 31 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 11 8 1 1 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 11 1 0 18 14 1 0 13 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 29 23 1 0 21 30 1 0 30 12 1 0 30 31 2 0 M END > CHEMBL480315 > Cl.NC(=N)c1ccc(cc1)[C@H]2C3C(C4CCCN24)C(=O)N(Cc5ccc(F)cc5)C3=O > Thrombin $$$$ CHEMBL441670 SciTegic04131216432D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 14 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 25 1 0 30 31 2 0 31 22 1 0 28 32 1 0 32 33 2 0 32 34 1 0 M END > CHEMBL441670 > CC(=N)N1CCC(CC1)Oc2ccc3c(c2)nc(C)n3Cc4ccc5ccc(cc5c4)C(=N)N > Thrombin $$$$ CHEMBL355097 SciTegic04131216432D 39 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 10 13 1 0 13 14 2 0 13 15 1 0 6 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 20 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 19 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 30 1 0 35 36 2 0 36 27 1 0 33 37 1 0 37 38 2 0 37 39 1 0 M END > CHEMBL355097 > COC(=O)CN(C1CCN(CC1)C(=N)C)c2ccc3c(c2)nc(C)n3Cc4ccc5ccc(cc5c4)C(=N)N > Thrombin $$$$ CHEMBL172795 SciTegic04131216432D 38 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 18 24 1 0 24 14 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 29 1 0 34 35 2 0 35 26 1 0 32 36 1 0 36 37 2 0 36 38 1 0 M END > CHEMBL172795 > CC(=N)N1CCC(CC1)Oc2ccc3c(c2)nc(CCC(=O)N)n3Cc4ccc5ccc(cc5c4)C(=N)N > Thrombin $$$$ CHEMBL45106 SciTegic04131216432D 40 43 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 1 1 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 18 1 0 16 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 30 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 38 39 1 0 37 40 2 0 40 33 1 0 M END > CHEMBL45106 > COC(=O)[C@H](Cc1cccc(c1)C(=N)N)[C@@H](CC2CCCCC2)NC(=O)c3ccc(cc3)c4cccc(CN)c4 > Thrombin $$$$ CHEMBL151049 SciTegic04131216432D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 13 24 1 0 24 9 1 0 24 25 2 0 7 26 1 0 26 27 2 0 27 4 1 0 M END > CHEMBL151049 > NC(=N)c1ccc(\C=C/2\CCC\C(=C/c3ccc(cc3)C(=N)N)\C2=O)cc1 > Thrombin $$$$ CHEMBL93740 SciTegic04131216432D 31 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 21 1 0 27 28 2 0 28 18 1 0 13 29 1 0 29 10 1 0 29 30 2 0 8 31 2 0 31 4 1 0 M END > CHEMBL93740 > NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccnc(N)c4c3)C2=O)c1 > Thrombin $$$$ CHEMBL151164 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 13 24 1 0 24 9 1 0 24 25 2 0 11 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 30 2 0 30 4 1 0 M END > CHEMBL151164 > NC(=N)c1ccc(\C=C/2\CC(C\C(=C\c3ccc(cc3)C(=N)N)\C2=O)C(=O)O)cc1 > Thrombin $$$$ CHEMBL91962 SciTegic04131216432D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 19 13 1 0 19 20 1 0 18 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 M END > CHEMBL91962 > NC(=N)c1ccc2[nH]c(cc2c1)c3cc(Br)cc(c3O)c4ccccc4 > Thrombin $$$$ CHEMBL24287 SciTegic04131216432D 35 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 25 26 1 0 22 27 1 0 27 28 2 0 27 29 1 0 15 30 1 0 30 31 2 0 31 12 1 0 31 32 1 0 32 33 1 0 32 34 1 0 32 35 1 0 M END > CHEMBL24287 > CS(=O)(=O)N1CCC(CC1)Oc2ccc(NC\C=C\c3cc(ccc3O)C(=N)N)cc2C(F)(F)F > Thrombin $$$$ CHEMBL157299 SciTegic04131216432D 40 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 29 30 1 0 30 31 2 0 30 32 2 0 30 33 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 M END > CHEMBL157299 > NC(=N)c1cccc(c1)c2ocnc2C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL196182 SciTegic04131216432D 35 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 16 2 0 12 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 23 1 0 32 27 1 0 10 33 2 0 33 34 1 0 34 7 1 0 34 35 2 0 35 4 1 0 M CHG 1 16 1 M END > CHEMBL196182 > NC(=N)c1ccc2ccc(CN(CCC[n+]3cc[nH]c3)C(=O)c4cccc5ccccc45)cc2c1 > Thrombin $$$$ CHEMBL195032 SciTegic04131216432D 35 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 12 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 23 1 0 32 27 1 0 10 33 2 0 33 34 1 0 34 7 1 0 34 35 2 0 35 4 1 0 M END > CHEMBL195032 > NC(=N)c1ccc2ccc(CN(CCc3ccccn3)C(=O)c4cccc5ccccc45)cc2c1 > Thrombin $$$$ CHEMBL433644 SciTegic04131216432D 33 36 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 17 16 1 1 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 2 0 28 22 1 0 27 29 1 0 29 30 2 0 29 31 1 0 20 32 1 0 32 17 1 0 32 33 2 0 M END > CHEMBL433644 > COc1ccc2ccc(cc2c1)S(=O)(=O)N[C@H]3CCN(Cc4cc(N)cc(c4)C(=N)N)C3=O > Thrombin $$$$ CHEMBL104211 SciTegic04131216432D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 9 1 0 18 13 1 0 16 19 1 0 19 20 2 0 19 21 1 0 11 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 M END > CHEMBL104211 > CCSc1occ(c1)c2cc(cc3ccc(cc23)C(=N)N)C(=O)Nc4ccccc4 > Thrombin $$$$ CHEMBL111643 SciTegic04131216432D 54 60 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 35 1 0 38 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 2 0 48 49 1 0 49 50 2 0 50 45 1 0 50 51 1 0 51 43 2 0 48 52 1 0 52 53 2 0 52 54 1 0 M END > CHEMBL111643 > NC(=N)c1ccc2oc(cc2c1)C(=O)N3CCN(CC3)C(=O)COc4ccccc4OCC(=O)N5CCN(CC5)C(=O)c6oc7ccc(cc7c6)C(=N)N > Thrombin $$$$ CHEMBL326443 SciTegic04131216432D 49 54 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 30 1 0 33 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 40 1 0 45 46 1 0 46 38 2 0 43 47 1 0 47 48 2 0 47 49 1 0 M END > CHEMBL326443 > NC(=N)c1ccc2oc(cc2c1)C(=O)N3CCN(CC3)C(=O)CCCCCC(=O)N4CCN(CC4)C(=O)c5oc6ccc(cc6c5)C(=N)N > Thrombin $$$$ CHEMBL158936 SciTegic04131216432D 31 32 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 1 17 18 1 0 16 19 1 0 19 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 7 30 1 0 30 31 2 0 31 4 1 0 M END > CHEMBL158936 > NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1 > Thrombin $$$$ CHEMBL106743 SciTegic04131216432D 42 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 23 24 2 0 23 25 2 0 23 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 31 33 1 0 33 34 2 0 33 35 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 39 41 1 0 39 42 1 0 M END > CHEMBL106743 > COC(=O)CN(CCCOc1ccc(cc1)c2ccccc2S(=O)(=O)N)c3cccc(c3)C(=N)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL468270 SciTegic04131216432D 37 39 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 10 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 16 15 1 1 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 22 24 1 0 24 25 2 0 24 26 1 0 16 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 32 36 1 0 36 37 1 0 37 29 1 0 M END > CHEMBL468270 > NCCCCc1cccc(c1)S(=O)(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCC(CCN)CC3 > Thrombin $$$$ CHEMBL345236 SciTegic04131216432D 21 21 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 2 1 1 1 2 3 1 0 3 4 1 0 2 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 2 0 19 21 1 0 M END > CHEMBL345236 > N[C@@H](CO)C(=O)NCC(=O)NCc1ccc(cc1)C(=N)N > Thrombin $$$$ CHEMBL316349 SciTegic04131216432D 43 45 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 6 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 17 19 1 0 6 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 34 35 1 0 33 36 2 0 36 29 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 40 42 1 0 40 43 1 0 M END > CHEMBL316349 > COC(=O)CC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cc3)c4cccc(OC)c4.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL444074 SciTegic04131216432D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 4 20 1 0 20 21 1 0 21 2 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 M END > CHEMBL444074 > Cc1cc(C(=O)Nc2ccc(cc2)c3ccccc3)n(n1)c4cccc(c4)C(=N)N > Thrombin $$$$ CHEMBL160328 SciTegic04131216432D 24 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 2 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 1 0 M END > CHEMBL160328 > NC(CCC(=O)O)C(=O)NCC(=O)NCc1ccc(cc1)C(=N)N > Thrombin $$$$ CHEMBL102502 SciTegic04131216432D 39 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 15 31 1 0 31 10 1 0 31 32 2 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 36 38 1 0 36 39 1 0 M END > CHEMBL102502 > NC(=N)c1cccc(c1)N2CCCCN(C3CCN(CC3)S(=O)(=O)c4ccccc4)C2=O.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL1808949 SciTegic04131216432D 39 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 2 0 16 9 1 0 7 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 29 32 1 0 32 33 2 0 32 34 1 0 22 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 20 1 0 38 39 2 0 39 17 1 0 M END > CHEMBL1808949 > CCOC(=O)CN(Cc1ccc(F)c(F)c1)c2ccc3OC(C)(COc4ccc(cc4)C(=N)N)CN(C)c3c2 > Thrombin $$$$ CHEMBL34067 SciTegic04131216432D 26 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 2 0 24 17 1 0 7 25 1 0 25 26 2 0 26 4 1 0 M END > CHEMBL34067 > NC(=N)c1ccc(NC(=O)NCC(=O)NCc2ccc(Cl)c(Cl)c2)cc1 > Thrombin $$$$ CHEMBL310575 SciTegic04131216432D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 17 19 1 0 19 20 2 0 19 21 1 0 11 22 2 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 2 0 26 9 1 0 26 27 1 0 7 28 2 0 28 3 1 0 M END > CHEMBL310575 > COc1cccc(Oc2nc(Oc3cccc(c3)C(=N)N)c(F)c(C)c2F)c1 > Thrombin $$$$ CHEMBL83106 SciTegic04131216432D 33 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 16 18 1 0 18 19 2 0 18 20 1 0 10 21 2 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 2 0 25 8 1 0 25 26 1 0 6 27 1 0 27 28 2 0 28 3 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 31 33 1 0 M END > CHEMBL83106 > COc1ccc(Oc2nc(Oc3cccc(c3)C(=N)N)c(F)c(C)c2F)cc1C(=O)N(C)C > Thrombin $$$$ CHEMBL83324 SciTegic04131216432D 33 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 22 24 1 0 24 25 2 0 24 26 1 0 16 27 2 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 2 0 31 14 1 0 31 32 1 0 12 33 2 0 33 8 1 0 M END > CHEMBL83324 > CN(C)C(=O)C(O)c1cccc(Oc2nc(Oc3cccc(c3)C(=N)N)c(F)c(C)c2F)c1 > Thrombin $$$$ CHEMBL1809252 SciTegic04131216432D 36 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 2 0 13 15 1 0 4 16 1 0 16 17 2 0 16 18 1 0 18 19 1 1 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 18 26 1 0 26 27 1 0 27 28 2 0 27 29 2 0 27 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 M END > CHEMBL1809252 > CC(C)[C@H](NCc1ccc(cc1)C(=N)N)C(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc2ccccc2 > Thrombin $$$$ CHEMBL48610 SciTegic04131216432D 35 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 17 20 2 0 20 13 1 0 3 21 1 0 21 22 1 1 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 27 29 1 0 29 30 2 0 29 31 1 0 21 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 M END > CHEMBL48610 > CC[C@@H](NC(=O)c1ccc(cc1)c2cccc(CN)c2)[C@@H](Cc3cccc(c3)C(=N)N)C(=O)OC > Thrombin $$$$ CHEMBL297371 SciTegic04131216432D 31 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 5 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 27 29 1 0 29 30 2 0 29 31 1 0 M END > CHEMBL297371 > COC(=O)[C@@H](CNC(=O)c1ccc(cc1)c2ccccc2)Cc3cccc(c3)C(=N)N > Thrombin $$$$ CHEMBL366556 SciTegic04131216432D 41 45 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 8 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 30 1 0 35 36 2 0 36 27 1 0 33 37 1 0 37 38 2 0 37 39 1 0 25 40 1 0 40 21 1 0 40 41 2 0 41 18 1 0 M END > CHEMBL366556 > COC(=O)CCCN(C1CCN(CC1)C(=N)C)c2ccc3nc(C)n(Cc4ccc5ccc(cc5c4)C(=N)N)c3c2 > Thrombin $$$$ CHEMBL184848 SciTegic04131216432D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 9 18 1 0 18 19 2 0 19 20 1 0 20 7 1 0 20 21 2 0 21 4 1 0 M END > CHEMBL184848 > NC(=N)c1ccc2cc(CCc3ccccc3)ccc2c1 > Thrombin $$$$ CHEMBL202010 SciTegic04131216432D 21 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 13 1 0 M END > CHEMBL202010 > NC(=N)c1ccc2[nH]c(nc2c1)c3nc4ccccc4[nH]3 > Thrombin $$$$ CHEMBL24956 SciTegic04131216432D 32 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 19 24 1 0 24 25 2 0 24 26 1 0 12 27 1 0 27 28 2 0 28 9 1 0 28 29 1 0 29 30 1 0 29 31 1 0 29 32 1 0 M END > CHEMBL24956 > CN1CCC(CC1)Oc2ccc(NC\C=C\c3cc(ccc3O)C(=N)N)cc2C(F)(F)F > Thrombin $$$$ CHEMBL204126 SciTegic04131216432D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 9 17 2 0 17 18 1 0 18 7 1 0 18 19 2 0 19 4 1 0 M END > CHEMBL204126 > NC(=N)c1ccc2[nH]c(Cc3ccccn3)nc2c1 > Thrombin $$$$ CHEMBL149960 SciTegic04131216432D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 1 0 12 23 1 0 23 9 1 0 23 24 2 0 7 25 1 0 25 26 2 0 26 4 1 0 M END > CHEMBL149960 > NC(=N)c1ccc(\C=C/2\CC\C(=C/c3ccc(cc3)C(=N)N)\C2=O)cc1 > Thrombin $$$$ CHEMBL330234 SciTegic04131216432D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 13 1 0 20 21 1 0 M END > CHEMBL330234 > NC(=N)c1ccc2[nH]c(cc2c1)c3cc(Br)cc(Br)c3O > Thrombin $$$$ CHEMBL468642 SciTegic04131216432D 37 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 8 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 29 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 19 1 0 36 37 2 0 37 16 1 0 M END > CHEMBL468642 > CCOC(=O)C(=O)N(Cc1ccccc1)c2ccc3N(C)C(=O)C(Cc4ccc(cc4)C(=N)N)Oc3c2 > Thrombin $$$$ CHEMBL109688 SciTegic04131216432D 40 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 33 1 0 28 39 1 0 39 40 2 0 40 25 1 0 M END > CHEMBL109688 > NC(=N)c1ccc2oc(cc2c1)C(=O)N3CCN(CC3)C(=O)COc4ccc(OCC(=O)N5CCNCC5)cc4 > Thrombin $$$$ CHEMBL294067 SciTegic04131216432D 28 31 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 6 8 1 1 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 20 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 27 18 1 0 27 28 1 0 28 16 1 0 M END > CHEMBL294067 > C[C@H]1CCC[C@@H](C1)Oc2cccc(c2O)c3nc4cc(C(=N)N)c(F)cc4[nH]3 > Thrombin $$$$ CHEMBL48233 SciTegic04131216432D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 1 0 14 25 1 0 25 9 1 0 25 26 2 0 7 27 1 0 27 28 2 0 28 4 1 0 M END > CHEMBL48233 > NC(=N)c1ccc(\C=C\2/CCCC\C(=C/c3ccc(cc3)C(=N)N)\C2=O)cc1 > Thrombin $$$$ CHEMBL55035 SciTegic04131216432D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 1 0 14 25 1 0 25 9 1 0 25 26 2 0 7 27 1 0 27 28 2 0 28 4 1 0 M END > CHEMBL55035 > NC(=N)c1ccc(\C=C/2\CCCC\C(=C\c3ccc(cc3)C(=N)N)\C2=O)cc1 > Thrombin $$$$ CHEMBL61442 SciTegic04131216432D 29 32 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 7 8 1 0 8 2 1 0 8 9 1 1 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 21 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 28 19 1 0 28 29 1 0 29 17 1 0 M END > CHEMBL61442 > C[C@H]1CC(C)(C)C[C@@H]1Oc2cccc(c2O)c3nc4cc(C(=N)N)c(F)cc4[nH]3 > Thrombin $$$$ CHEMBL336661 SciTegic04131216432D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 27 28 1 0 28 29 2 0 28 30 2 0 28 31 1 0 10 32 1 0 32 7 1 0 32 33 2 0 33 4 1 0 M END > CHEMBL336661 > NC(=N)c1ccc2[nH]cc(CC(=O)Nc3ccc(cc3Br)c4ccccc4S(=O)(=O)N)c2c1 > Thrombin $$$$ CHEMBL110588 SciTegic04131216432D 48 53 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 29 1 0 32 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 39 1 0 44 45 1 0 45 37 2 0 42 46 1 0 46 47 2 0 46 48 1 0 M END > CHEMBL110588 > NC(=N)c1ccc2oc(cc2c1)C(=O)N3CCN(CC3)C(=O)CCCCC(=O)N4CCN(CC4)C(=O)c5oc6ccc(cc6c5)C(=N)N > Thrombin $$$$ CHEMBL322345 SciTegic04131216432D 54 60 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 33 1 0 36 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 2 0 48 43 1 0 48 49 1 0 49 41 2 0 46 50 1 0 50 51 2 0 50 52 1 0 28 53 1 0 53 54 2 0 54 25 1 0 M END > CHEMBL322345 > NC(=N)c1ccc2oc(cc2c1)C(=O)N3CCN(CC3)C(=O)COc4ccc(OCC(=O)N5CCN(CC5)C(=O)c6oc7ccc(cc7c6)C(=N)N)cc4 > Thrombin $$$$ CHEMBL48827 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 14 16 1 0 16 17 2 0 16 18 1 0 8 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 20 31 2 0 31 6 1 0 M END > CHEMBL48827 > CCOC(=O)c1cc(Oc2cccc(c2)C(=N)N)nc(Oc3cccc(c3)C(=N)N)c1 > Thrombin $$$$ CHEMBL47264 SciTegic04131216432D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 21 23 1 0 23 24 2 0 23 25 1 0 15 26 2 0 26 10 1 0 8 27 2 0 27 4 1 0 M END > CHEMBL47264 > NC(=N)c1cccc(Oc2ccc(N)c(Oc3cccc(c3)C(=N)N)n2)c1 > Thrombin $$$$ CHEMBL324569 SciTegic04131216432D 34 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 13 15 1 0 15 16 2 0 15 17 1 0 7 18 1 0 18 4 1 0 18 19 2 0 3 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 29 32 2 0 32 33 1 0 33 26 1 0 33 34 2 0 34 23 1 0 M END > CHEMBL324569 > CCN([C@H]1CCN(Cc2cccc(c2)C(=N)N)C1=O)S(=O)(=O)c3ccc4ccc(OC)cc4c3 > Thrombin $$$$ CHEMBL330284 SciTegic04131216432D 46 48 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 7 1 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 16 18 1 0 18 19 2 0 18 20 1 0 7 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 27 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 36 37 2 0 36 38 2 0 36 39 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL330284 > CCCCOCC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL329568 SciTegic04131216432D 45 47 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 6 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 17 19 1 0 6 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 M END > CHEMBL329568 > COC(=O)CC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cc3)c4ccccc4C(=O)OC.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL444873 SciTegic04131216432D 41 43 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 1 0 5 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 2 1 0 23 18 1 0 20 24 1 0 24 25 2 0 24 26 1 0 27 26 1 1 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 27 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 32 1 0 38 39 1 0 39 40 2 0 39 41 1 0 M END > CHEMBL444873 > CN1C(=O)C(OCc2ccc(cc2)C(=N)N)Oc3cc(ccc13)C(=O)N[C@@H](CC(=O)O)c4ccccc4.CC(=O)O > Thrombin $$$$ CHEMBL417409 SciTegic04131216432D 22 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 7 20 1 0 20 21 1 0 20 22 2 0 22 4 1 0 M END > CHEMBL417409 > CCOc1ccc(C(=O)Nc2ccc(cc2)C(=N)N)c(O)c1 > Thrombin $$$$ CHEMBL1808953 SciTegic04131216432D 40 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 2 0 17 10 1 0 8 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 30 33 1 0 33 34 2 0 33 35 1 0 23 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 39 21 1 0 39 40 2 0 40 18 1 0 M END > CHEMBL1808953 > CCOC(=O)C(=O)N(Cc1ccc(F)c(F)c1)c2ccc3OC(C)(COc4ccc(cc4)C(=N)N)CN(C)c3c2 > Thrombin $$$$ CHEMBL19453 SciTegic04131216432D 33 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 7 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 3 14 15 1 0 15 16 2 3 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 2 0 29 31 1 0 17 32 1 0 32 13 1 0 32 33 2 0 M END > CHEMBL19453 > COc1cccc(c1)S(=O)(=O)NC2=CC=CN(CC(=O)NCc3ccc(cc3)C(=N)N)C2=O > Thrombin $$$$ CHEMBL159757 SciTegic04131216432D 35 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 2 0 16 10 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 23 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 31 32 1 0 32 33 2 0 32 34 2 0 32 35 1 0 M END > CHEMBL159757 > NC(=N)c1cccc(c1)c2noc(CO)c2C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N > Thrombin $$$$ CHEMBL156702 SciTegic04131216432D 26 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 6 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 22 24 1 0 24 25 2 0 24 26 1 0 M END > CHEMBL156702 > COC(=O)CC(CCc1ccc(cc1)C(=N)N)c2cccc(c2)C(=N)N > Thrombin $$$$ CHEMBL499274 SciTegic04131216432D 41 45 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 18 20 1 0 20 21 2 0 20 22 1 0 12 23 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 31 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 36 1 0 40 41 2 0 41 33 1 0 M END > CHEMBL499274 > NCCC1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(c3)c4ccc5[nH]ccc5c4 > Thrombin $$$$ CHEMBL328805 SciTegic04131216432D 46 48 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 2 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 7 1 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 16 18 1 0 18 19 2 0 18 20 1 0 7 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 27 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 36 37 2 0 36 38 2 0 36 39 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL328805 > CCS(=O)(=O)CC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ncc(cn3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL264626 SciTegic04131216432D 49 52 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 23 1 0 21 28 1 0 28 29 1 0 29 30 2 3 30 31 1 0 31 21 1 0 29 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 32 1 0 36 38 1 0 38 39 2 0 38 40 1 0 17 41 1 0 41 42 2 0 42 14 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 46 48 1 0 46 49 1 0 M END > CHEMBL264626 > CCCNS(=O)(=O)c1ccccc1c2ccc(NC(=O)C3(Cn4cnnn4)CC(=NO3)c5cccc(c5)C(=N)N)cc2.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL93657 SciTegic04131216432D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 3 14 15 1 0 15 11 1 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 20 22 1 0 22 23 2 0 22 24 1 0 7 25 1 0 25 26 2 0 26 4 1 0 M END > CHEMBL93657 > NC(=N)c1ccc(NC(=O)C2CC(=NO2)c3cccc(c3)C(=N)N)cc1 > Thrombin $$$$ CHEMBL1808947 SciTegic04131216432D 38 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 9 1 0 7 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 28 31 1 0 31 32 2 0 31 33 1 0 21 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 19 1 0 37 38 2 0 38 16 1 0 M END > CHEMBL1808947 > CCOC(=O)CN(Cc1cccc(F)c1)c2ccc3OC(C)(COc4ccc(cc4)C(=N)N)CN(C)c3c2 > Thrombin $$$$ CHEMBL92609 SciTegic04131216432D 41 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 2 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 2 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 22 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 30 31 1 0 31 32 2 0 31 33 2 0 31 34 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 38 40 1 0 38 41 1 0 M END > CHEMBL92609 > CC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cn3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL311788 SciTegic04131216432D 34 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 19 21 1 0 9 22 2 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 2 0 26 7 1 0 26 27 1 0 5 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 31 3 1 0 30 32 1 0 32 33 2 0 32 34 1 0 M END > CHEMBL311788 > COc1cc(Oc2nc(Oc3cccc(c3)C(=O)N(C)C)c(F)c(C)c2F)c(O)c(c1)C(=N)N > Thrombin $$$$ CHEMBL81007 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 20 22 1 0 22 23 2 0 22 24 1 0 14 25 2 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 2 0 29 12 1 0 29 30 1 0 10 31 2 0 31 6 1 0 M END > CHEMBL81007 > CC(C)C(=O)c1cccc(Oc2nc(Oc3cccc(c3)C(=N)N)c(F)c(C)c2F)c1 > Thrombin $$$$ CHEMBL512630 SciTegic04131216432D 40 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 30 33 1 0 33 34 2 0 33 35 1 0 23 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 39 21 1 0 39 40 2 0 40 18 1 0 M END > CHEMBL512630 > CCOC(=O)CCC(=O)N(Cc1ccccc1)c2ccc3OC(C)(COc4ccc(cc4)C(=N)N)CN(C)c3c2 > Thrombin $$$$ CHEMBL517269 SciTegic04131216432D 38 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 1 0 4 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 2 1 0 23 18 1 0 20 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 24 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 M END > CHEMBL517269 > CN1CC(C)(COc2ccc(cc2)C(=N)N)Oc3cc(ccc13)N(Cc4ccccc4)C(=O)CCC(=O)O > Thrombin $$$$ CHEMBL26400 SciTegic04131216432D 34 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 21 26 1 0 26 27 2 0 26 28 1 0 14 29 1 0 29 30 2 0 30 11 1 0 30 31 1 0 31 32 1 0 31 33 1 0 31 34 1 0 M END > CHEMBL26400 > CC(=O)N1CCC(CC1)Oc2ccc(NC\C=C\c3cc(ccc3O)C(=N)N)cc2C(F)(F)F > Thrombin $$$$ CHEMBL345710 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 13 24 1 0 24 9 1 0 24 25 2 0 11 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 30 2 0 30 4 1 0 M END > CHEMBL345710 > NC(=N)c1ccc(\C=C\2/CC(C\C(=C/c3ccc(cc3)C(=N)N)\C2=O)C(=O)O)cc1 > Thrombin $$$$ CHEMBL55363 SciTegic04131216432D 24 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 20 22 1 0 22 23 2 0 22 24 1 0 M END > CHEMBL55363 > NC(=N)c1ccc(cc1)C(=O)NCCOc2cccc(c2)C(=N)N > Thrombin $$$$ CHEMBL52657 SciTegic04131216432D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 18 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 8 27 2 0 27 4 1 0 M END > CHEMBL52657 > NC(=N)c1cccc(OCCNC(=O)C2CCN(CC2)c3ccncc3)c1 > Thrombin $$$$ CHEMBL589492 SciTegic04131216432D 25 24 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 4 3 1 1 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 8 1 0 12 13 1 1 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 20 23 1 0 23 24 2 0 23 25 1 0 M END > CHEMBL589492 > Cl.Cl.C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL599865 SciTegic04131216432D 27 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 1 6 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 10 1 0 14 15 1 1 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 22 25 1 0 25 26 2 0 25 27 1 0 M END > CHEMBL599865 > Cl.Cl.CC(C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL605289 SciTegic04131216432D 22 22 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 9 10 1 1 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 1 0 M END > CHEMBL605289 > Cl.CC(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL603267 SciTegic04131216432D 29 28 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 3 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 7 8 1 0 8 9 1 1 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 1 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 2 0 27 29 1 0 M END > CHEMBL603267 > Cl.Cl.CC(C)(C)C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL603888 SciTegic04131216432D 31 31 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 4 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 14 1 0 18 19 1 1 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 2 0 29 31 1 0 M END > CHEMBL603888 > Cl.Cl.N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(=N)N > Thrombin $$$$ CHEMBL326552 SciTegic04131216432D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 21 23 1 0 23 24 2 0 23 25 1 0 15 26 1 0 26 10 1 0 26 27 2 0 8 28 2 0 28 4 1 0 M END > CHEMBL326552 > NC(=N)c1cccc(\C=C\2/CCCC\C(=C/c3cccc(c3)C(=N)N)\C2=O)c1 > Thrombin $$$$ CHEMBL139970 SciTegic04131216432D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 25 26 1 0 26 27 2 0 26 28 2 0 26 29 1 0 10 30 1 0 30 7 1 0 30 31 2 0 31 4 1 0 M END > CHEMBL139970 > NC(=N)c1ccc2ncn(CC(=O)c3ccc(cc3)c4ccccc4S(=O)(=O)N)c2c1 > Thrombin $$$$ CHEMBL136846 SciTegic04131216432D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 26 27 1 0 27 28 2 0 27 29 2 0 27 30 1 0 10 31 1 0 31 7 1 0 31 32 2 0 32 4 1 0 M END > CHEMBL136846 > NC(=N)c1ccc2[nH]cc(CC(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N)c2c1 > Thrombin $$$$ CHEMBL137499 SciTegic04131216432D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 12 1 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 4 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 29 30 1 0 30 31 2 0 30 32 2 0 30 33 1 0 M END > CHEMBL137499 > Cc1cc(ccc1NC(=O)Cc2c[nH]c3ccc(cc23)C(=N)N)c4ccccc4S(=O)(=O)N > Thrombin $$$$ CHEMBL368839 SciTegic04131216432D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 24 26 1 0 26 27 2 0 26 28 1 0 16 29 1 0 29 30 2 0 30 10 1 0 30 13 1 0 M END > CHEMBL368839 > NC(=N)c1ccc(cc1)n2ccc3ccc(NC(=O)c4cccc(c4)C(=N)N)cc23 > Thrombin $$$$ CHEMBL298415 SciTegic04131216432D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 13 24 2 0 24 9 1 0 7 25 1 0 25 26 2 0 26 4 1 0 M END > CHEMBL298415 > NC(=N)c1ccc(Oc2cccc(Oc3ccc(cc3)C(=N)N)n2)cc1 > Thrombin $$$$ CHEMBL35586 SciTegic04131216432D 26 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 2 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 20 1 0 M END > CHEMBL35586 > C[C@H](NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2cccc(Br)c2 > Thrombin $$$$ CHEMBL108447 SciTegic04131216432D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 17 1 0 22 23 2 0 23 14 1 0 19 24 1 0 24 25 2 0 24 26 1 0 10 27 1 0 27 28 2 0 28 3 1 0 28 7 1 0 M END > CHEMBL108447 > CCC1CNCc2ccc(NC(=O)c3ccc4cc(ccc4c3)C(=N)N)cc12 > Thrombin $$$$ CHEMBL527117 SciTegic04131216432D 40 41 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 1 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 17 19 1 0 5 20 1 0 20 21 2 0 20 22 1 0 23 22 1 1 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 23 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 32 1 0 35 38 1 0 38 39 2 0 38 40 1 0 M END > CHEMBL527117 > CC[C@H](C)[C@H](NS(=O)(=O)Cc1cccc(c1)C(=O)O)C(=O)N[C@@H](CCSC)C(=O)NCc2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL1808951 SciTegic04131216432D 39 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 10 1 0 8 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 29 32 1 0 32 33 2 0 32 34 1 0 22 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 20 1 0 38 39 2 0 39 17 1 0 M END > CHEMBL1808951 > CCOC(=O)C(=O)N(Cc1cccc(F)c1)c2ccc3OC(C)(COc4ccc(cc4)C(=N)N)CN(C)c3c2 > Thrombin $$$$ CHEMBL50923 SciTegic04131216432D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 7 13 1 0 13 14 2 0 14 3 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 23 15 2 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 20 31 1 0 31 32 2 0 31 33 1 0 M END > CHEMBL50923 > COc1c(Br)cc(CCC(=O)O)cc1c2[nH]c3ccc(cc3c2Cc4ccccc4)C(=N)N > Thrombin $$$$ CHEMBL72820 SciTegic04131216432D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 22 1 0 9 27 2 0 27 4 1 0 M END > CHEMBL72820 > NC(=N)c1ccc(O)c(CCCNC(=O)c2ccc(cc2)c3ncc[nH]3)c1 > Thrombin $$$$ CHEMBL50127 SciTegic04131216432D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 20 22 1 0 22 23 2 0 22 24 1 0 14 25 2 0 25 10 1 0 8 26 2 0 26 4 1 0 M END > CHEMBL50127 > NC(=N)c1cccc(Oc2cccc(Oc3cccc(c3)C(=N)N)n2)c1 > Thrombin $$$$ CHEMBL440919 SciTegic04131216432D 28 28 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 9 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 23 26 1 0 26 27 2 0 26 28 1 0 M END > CHEMBL440919 > CC(C)(C)OC(=O)N[C@H](CO)C(=O)NCC(=O)NCc1ccc(cc1)C(=N)N > Thrombin $$$$ CHEMBL371900 SciTegic04131216432D 29 31 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 7 1 1 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 8 1 0 6 13 2 0 13 14 1 0 14 15 2 0 15 4 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 24 26 1 0 16 27 1 0 27 28 2 0 27 29 1 0 M END > CHEMBL371900 > CCOc1cc(O[C@@H]2CCOC2)cc(c1)C(Nc3ccc(cc3)C(=N)N)C(=O)O > Thrombin $$$$ CHEMBL83675 SciTegic04131216432D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 18 20 1 0 20 21 2 0 20 22 1 0 12 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 2 0 27 10 1 0 27 28 1 0 8 29 2 0 29 4 1 0 M END > CHEMBL83675 > CN(C)c1cccc(Oc2nc(Oc3cccc(c3)C(=N)N)c(F)c(C)c2F)c1 > Thrombin $$$$ CHEMBL111432 SciTegic04131216432D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 4 1 0 9 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 20 23 1 0 23 24 2 0 24 17 1 0 M END > CHEMBL111432 > NC(=N)c1ccc2cc(ccc2c1)C(=O)Nc3ccc(CO)cc3 > Thrombin $$$$ CHEMBL211367 SciTegic04131216432D 46 50 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 15 18 1 0 18 19 2 0 18 20 1 0 20 21 1 1 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 20 31 1 0 31 32 1 0 32 33 2 0 32 34 2 0 32 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 35 1 0 38 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 41 1 0 M END > CHEMBL211367 > NC(=N)N1CCC(CC1)C(=O)N2CCN(CC2)C(=O)[C@H](Cc3cccc(c3)C(=N)N)NS(=O)(=O)c4ccc(cc4)c5ccccc5 > Thrombin $$$$ CHEMBL360195 SciTegic04131216432D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 9 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 20 1 0 19 25 1 0 25 7 1 0 25 26 2 0 26 4 1 0 M END > CHEMBL360195 > NC(=N)c1ccc2cc(\C=C\c3ccccc3)cc(c4cocc4)c2c1 > Thrombin $$$$ CHEMBL379068 SciTegic04131216432D 42 44 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 17 16 1 1 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 17 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 3 38 39 1 0 38 40 1 0 33 41 1 0 41 42 1 0 42 30 1 0 M END > CHEMBL379068 > NCCC(=O)Nc1cccc(c1)S(=O)(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCC(CCCN=C(N)N)CC3 > Thrombin $$$$ CHEMBL426433 SciTegic04131216432D 22 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 4 1 0 9 14 1 0 14 15 1 0 15 16 1 0 16 14 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 M END > CHEMBL426433 > NC(=N)c1ccc2cc(ccc2c1)C3CC3c4ccccc4 > Thrombin $$$$ CHEMBL331213 SciTegic04131216432D 43 47 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 6 4 1 1 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 6 1 0 8 11 1 1 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 21 23 1 0 23 24 2 3 24 25 1 0 25 26 1 0 26 27 1 0 27 23 1 0 27 28 1 0 15 29 2 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 32 1 0 37 38 1 0 34 39 1 0 39 40 2 0 39 41 1 0 30 42 2 0 42 12 1 0 42 43 1 0 M END > CHEMBL331213 > CCOC(=O)[C@@H]1C[C@H](CN1)Oc2c(F)c(Oc3cccc(c3)C4=NCCN4C)nc(Oc5cc(ccc5O)C(=N)N)c2F > Thrombin $$$$ CHEMBL278985 SciTegic04131216432D 31 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 12 10 1 1 12 13 1 0 13 14 1 0 14 15 1 0 15 12 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 1 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 18 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 24 1 0 7 30 1 0 30 31 2 0 31 4 1 0 M END > CHEMBL278985 > NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@@H](NCC(=O)O)C3CCCCC3)cc1 > Thrombin $$$$ CHEMBL351616 SciTegic04131216432D 35 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 6 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 15 14 1 1 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 28 31 1 0 31 32 2 0 31 33 1 0 20 34 1 0 34 15 1 0 34 35 2 0 M END > CHEMBL351616 > COc1ccc(cc1OC)S(=O)(=O)N[C@H]2CCCCN(CC(=O)Cc3ccc(cc3)C(=N)N)C2=O > Thrombin $$$$ CHEMBL122854 SciTegic04131216432D 32 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 2 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 23 31 1 0 31 32 2 0 32 20 1 0 M END > CHEMBL122854 > CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc(Oc3ccccc3)cc2 > Thrombin $$$$ CHEMBL96879 SciTegic04131216432D 35 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 3 13 14 1 0 14 10 1 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 19 21 1 0 21 22 2 0 21 23 1 0 10 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 30 33 1 0 33 34 2 0 33 35 1 0 M END > CHEMBL96879 > COC(=O)CNC(=O)CC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cc3)C(=N)N > Thrombin $$$$ CHEMBL282260 SciTegic04131216432D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 19 1 0 19 20 2 0 20 5 1 0 20 21 1 0 21 3 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 27 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 33 35 1 0 35 36 2 0 35 37 1 0 M END > CHEMBL282260 > CCc1nc2ccc(OC3CCN(CC3)C(=N)C)cc2n1Cc4cccc(c4)c5cccc(c5)C(=N)N > Thrombin $$$$ CHEMBL180105 SciTegic04131216432D 32 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 1 0 5 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 2 0 19 22 1 0 17 23 1 0 23 24 2 0 24 3 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 M END > CHEMBL180105 > COc1cc(CNc2ccc(cc2)C(=N)N)c(NS(=O)(=O)C)cc1OCc3ccccc3 > Thrombin $$$$ CHEMBL277204 SciTegic04131216432D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 5 1 0 21 22 1 0 22 3 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 27 1 0 32 33 2 0 33 24 1 0 30 34 1 0 34 35 2 0 34 36 1 0 M END > CHEMBL277204 > CCc1nc2c(N)c(OC3CCN(CC3)C(=N)C)ccc2n1Cc4ccc5ccc(cc5c4)C(=N)N > Thrombin $$$$ CHEMBL91797 SciTegic04131216432D 38 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 10 1 0 19 13 1 0 11 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 28 30 1 0 30 31 1 0 30 32 1 0 30 33 1 0 26 34 1 0 34 35 1 0 34 36 1 0 34 37 1 0 8 38 2 0 38 4 1 0 M END > CHEMBL91797 > NC(=N)c1cccc(Cn2c(cc3c(O)cccc23)C(=O)NCc4cc(cc(c4)C(F)(F)F)C(F)(F)F)c1 > Thrombin $$$$ CHEMBL25351 SciTegic04131216432D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 5 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 14 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 24 1 0 29 30 2 0 30 21 1 0 27 31 1 0 31 32 2 0 31 33 1 0 15 34 2 0 34 11 1 0 34 35 1 0 35 36 2 0 35 37 1 0 M CHG 2 35 1 37 -1 M END > CHEMBL25351 > CC(=N)N1CCC(CC1)Oc2ccc3c(nc(C)n3Cc4ccc5ccc(cc5c4)C(=N)N)c2[N+](=O)[O-] > Thrombin $$$$ CHEMBL93087 SciTegic04131216432D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 14 1 0 20 21 1 0 21 12 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 27 29 1 0 29 30 2 0 29 31 1 0 7 32 2 0 32 2 1 0 M END > CHEMBL93087 > Cc1cc(C)cc(CNC(=O)c2cc3c(C)cccc3n2Cc4cccc(c4)C(=N)N)c1 > Thrombin $$$$ CHEMBL179735 SciTegic04131216432D 42 46 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 3 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 13 1 0 17 18 1 1 18 19 2 0 18 20 1 0 21 20 1 1 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 27 29 1 0 29 30 2 0 29 31 1 0 21 32 1 0 32 33 2 0 32 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 36 1 0 41 42 1 0 42 34 1 0 M END > CHEMBL179735 > CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc3cccc(c3)C(=N)N)C(=O)c4nc5ccccc5s4 > Thrombin $$$$ CHEMBL366643 SciTegic04131216432D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 10 15 2 0 15 16 1 0 16 7 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 23 31 1 0 31 32 1 0 32 20 1 0 M END > CHEMBL366643 > NC(=N)c1ccc2c(c1)c(CC(=O)O)cn2CC(=O)N3CCC(Cc4ccccc4)CC3 > Thrombin $$$$ CHEMBL194689 SciTegic04131216432D 35 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 2 0 20 11 1 0 17 21 1 0 21 22 2 0 21 23 1 0 9 24 1 0 24 25 2 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 26 1 0 35 30 1 0 M END > CHEMBL194689 > CN1CCCC1CCN(Cc2ccc3ccc(cc3c2)C(=N)N)C(=O)c4cccc5ccccc45 > Thrombin $$$$ CHEMBL293657 SciTegic04131216432D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 11 1 0 15 20 1 0 20 21 2 0 20 22 1 0 M END > CHEMBL293657 > CCOc1cccc(c1O)c2cc3cc(ccc3[nH]2)C(=N)N > Thrombin $$$$ CHEMBL139682 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 6 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 19 1 0 27 22 1 0 24 28 1 0 28 29 2 0 28 30 1 0 M END > CHEMBL139682 > CCOC(=O)C(CCc1ccc(cc1)C(=N)N)Cn2cnc3cc(ccc23)C(=N)N > Thrombin $$$$ CHEMBL59704 SciTegic04131216432D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 17 25 2 0 25 13 1 0 25 26 1 0 M END > CHEMBL59704 > NC(=N)c1ccc2[nH]c(cc2c1)c3cccc(Oc4ccccc4)c3O > Thrombin $$$$ CHEMBL60831 SciTegic04131216432D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 13 1 0 17 22 1 0 22 23 2 0 22 24 1 0 M END > CHEMBL60831 > CC(C)COc1cccc(c1O)c2cc3cc(ccc3[nH]2)C(=N)N > Thrombin $$$$ CHEMBL343495 SciTegic04131216432D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 26 27 1 0 27 28 2 0 27 29 2 0 27 30 1 0 10 31 1 0 31 7 1 0 31 32 2 0 32 4 1 0 M END > CHEMBL343495 > NC(=N)c1ccc2ncn(CC(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N)c2c1 > Thrombin $$$$ CHEMBL319047 SciTegic04131216432D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 12 1 0 11 17 1 0 17 7 1 0 17 18 2 0 18 4 1 0 9 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 M END > CHEMBL319047 > NC(=N)c1ccc2cc(cc(c3cocc3)c2c1)C(=O)Nc4ccccc4 > Thrombin $$$$ CHEMBL493520 SciTegic04131216432D 36 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 1 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 16 18 1 0 18 19 2 0 18 20 1 0 10 21 1 0 21 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 29 36 2 0 36 25 1 0 M END > CHEMBL493520 > CC1CCN(CC1)C(=O)[C@@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(NC(=O)CCN)c3 > Thrombin $$$$ CHEMBL119881 SciTegic04131216432D 32 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 13 30 1 0 30 10 1 0 30 31 2 0 8 32 2 0 32 4 1 0 M END > CHEMBL119881 > NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(cc3)c4cccnc4)C2=O)c1 > Thrombin $$$$ CHEMBL18767 SciTegic04131216432D 41 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 30 32 1 0 32 33 2 0 32 34 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 38 40 1 0 38 41 1 0 M END > CHEMBL18767 > COC(=O)CN(CCCc1ccc(cc1)c2ccccc2S(=O)(=O)N)c3cccc(c3)C(=N)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL71058 SciTegic04131216432D 32 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 25 28 1 0 28 29 2 0 28 30 2 0 28 31 1 0 9 32 2 0 32 4 1 0 M END > CHEMBL71058 > NC(=N)c1ccc(O)c(\C=C\CNC(=O)c2ccc(cc2)c3ccc(cc3)S(=O)(=O)N)c1 > Thrombin $$$$ CHEMBL433351 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 11 16 1 0 16 17 1 0 17 18 2 3 18 19 1 0 19 11 1 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 24 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 30 2 0 30 4 1 0 M END > CHEMBL433351 > NC(=N)c1ccc(NC(=O)C2(CC(=O)O)CC(=NO2)c3cccc(c3)C(=N)N)cc1 > Thrombin $$$$ CHEMBL159816 SciTegic04131216432D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 18 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 27 29 1 0 29 30 2 0 29 31 1 0 14 32 1 0 32 33 2 0 33 11 1 0 M END > CHEMBL159816 > CS(=O)(=O)c1ccccc1c2ccc(NC(=O)c3conc3c4cccc(c4)C(=N)N)cc2 > Thrombin $$$$ CHEMBL366688 SciTegic04131216432D 42 46 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 3 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 13 1 0 17 18 1 1 18 19 2 0 18 20 1 0 21 20 1 1 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 27 29 1 0 29 30 2 0 29 31 1 0 21 32 1 0 32 33 2 0 32 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 36 1 0 41 42 1 0 42 34 1 0 M END > CHEMBL366688 > CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3cccc(c3)C(=N)N)C(=O)c4nc5ccccc5s4 > Thrombin $$$$ CHEMBL360550 SciTegic04131216432D 46 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 11 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 29 1 0 37 32 1 0 10 38 1 0 38 7 1 0 38 39 2 0 39 4 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL360550 > NC(=N)c1ccc2scc(C(Cc3ccc(N)cc3)C(=O)Nc4ccc(cc4)n5cnc6ccccc56)c2c1.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL72318 SciTegic04131216432D 37 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 18 23 1 0 23 24 2 0 23 25 1 0 14 26 2 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 28 35 2 0 35 12 1 0 35 36 1 0 10 37 2 0 37 6 1 0 M END > CHEMBL72318 > CN(C)C(=O)c1cccc(Oc2nc(Oc3cc(ccc3O)C(=N)N)c(F)c(N(C)CC(=O)O)c2F)c1 > Thrombin $$$$ CHEMBL451242 SciTegic04131216432D 32 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 6 5 1 1 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 6 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 15 1 0 19 20 1 1 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 27 30 1 0 30 31 2 0 30 32 1 0 M END > CHEMBL451242 > CS(=O)(=O)N[C@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(=N)N > Thrombin $$$$ CHEMBL211794 SciTegic04131216432D 45 48 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 2 1 0 14 8 2 0 5 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 19 18 1 1 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 25 27 1 0 27 28 2 0 27 29 1 0 19 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 32 1 0 35 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 2 3 43 44 1 0 43 45 1 0 M END > CHEMBL211794 > Cc1c(C)c(c(C)c2CC(C)(C)Oc12)S(=O)(=O)N[C@@H](Cc3cccc(c3)C(=N)N)C(=O)N4CCN(CC4)C(=O)CCN=C(N)N > Thrombin $$$$ CHEMBL109367 SciTegic04131216432D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 18 1 0 23 24 2 0 24 15 1 0 20 25 1 0 25 26 2 0 25 27 1 0 11 28 1 0 28 29 2 0 29 4 1 0 29 8 1 0 M END > CHEMBL109367 > CC(C)C1=NCCc2ccc(NC(=O)c3ccc4cc(ccc4c3)C(=N)N)cc12 > Thrombin $$$$ CHEMBL326316 SciTegic04131216432D 33 36 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 21 29 1 0 29 30 2 0 30 18 1 0 13 31 1 0 31 10 1 0 31 32 2 0 8 33 2 0 33 4 1 0 M END > CHEMBL326316 > NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(Cc4ccccc4)cc3)C2=O)c1 > Thrombin $$$$ CHEMBL321314 SciTegic04131216432D 45 47 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 6 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 17 19 1 0 6 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 35 36 2 0 35 37 2 0 35 38 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 M END > CHEMBL321314 > COC(=O)CC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(nc3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL104505 SciTegic04131216432D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 11 19 1 0 19 7 1 0 19 20 2 0 20 4 1 0 9 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 M END > CHEMBL104505 > NC(=N)c1ccc2cc(cc(Nc3ncccn3)c2c1)C(=O)Nc4ccccc4 > Thrombin $$$$ CHEMBL513818 SciTegic04131216432D 39 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 18 20 1 0 20 21 2 0 20 22 1 0 12 23 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 31 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 33 1 0 38 39 1 0 M END > CHEMBL513818 > NCCC1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(c3)c4ccccc4Cl > Thrombin $$$$ CHEMBL307196 SciTegic04131216432D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 14 1 0 20 21 1 0 21 12 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 27 29 1 0 29 30 2 0 29 31 1 0 7 32 2 0 32 2 1 0 M END > CHEMBL307196 > Cc1cc(C)cc(CNC(=O)c2cc3c(O)cccc3n2Cc4cccc(c4)C(=N)N)c1 > Thrombin $$$$ CHEMBL164376 SciTegic04131216432D 29 31 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 10 12 1 0 13 12 1 1 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 13 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 M END > CHEMBL164376 > NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)NCc2ccccc2)c3ccccc3 > Thrombin $$$$ CHEMBL513605 SciTegic04131216432D 26 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 17 22 1 0 22 23 2 0 22 24 1 0 8 25 1 0 25 26 2 0 26 5 1 0 M END > CHEMBL513605 > CC(C)Oc1ccc(CCNS(=O)(=O)c2cc(ccc2O)C(=N)N)cc1 > Thrombin $$$$ CHEMBL197032 SciTegic04131216432D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 16 1 0 21 22 2 0 22 13 1 0 19 23 1 0 23 24 2 0 23 25 1 0 11 26 1 0 26 27 2 0 26 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 28 1 0 37 32 1 0 M END > CHEMBL197032 > CC1CCCCN1CCCN(Cc2ccc3ccc(cc3c2)C(=N)N)C(=O)c4cccc5ccccc45 > Thrombin $$$$ CHEMBL125153 SciTegic04131216432D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 12 13 1 0 9 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 18 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 M END > CHEMBL125153 > NC(=N)c1ccc2[nH]c(cc2c1Cl)c3cccc(c3O)c4ccccc4 > Thrombin $$$$ CHEMBL152274 SciTegic04131216432D 40 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 10 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 29 30 1 0 30 31 2 0 30 32 2 0 30 33 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 M END > CHEMBL152274 > NC(=N)c1cccc(c1)n2cccc2C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL332121 SciTegic04131216432D 38 41 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 18 19 1 0 19 20 2 0 19 21 2 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 28 31 2 0 31 32 1 0 32 25 1 0 32 33 2 0 33 22 1 0 17 34 1 0 34 14 1 0 34 35 2 0 10 36 1 0 36 37 2 0 36 38 1 0 M END > CHEMBL332121 > COC(=O)COc1ccc(cc1CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(OC)cc4c3)C2=O)C(=N)N > Thrombin $$$$ CHEMBL118392 SciTegic04131216432D 31 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 18 1 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 13 29 1 0 29 10 1 0 29 30 2 0 8 31 2 0 31 4 1 0 M END > CHEMBL118392 > NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(s3)c4ccccn4)C2=O)c1 > Thrombin $$$$ CHEMBL493936 SciTegic04131216432D 38 40 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 17 16 1 1 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 17 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 30 1 0 34 36 1 0 36 37 2 0 36 38 1 0 M END > CHEMBL493936 > NCCC(=O)Nc1cccc(c1)S(=O)(=O)N[C@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCCC(C3)C(=O)N > Thrombin $$$$ CHEMBL332650 SciTegic04131216432D 32 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 15 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 19 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 14 30 1 0 30 11 1 0 30 31 2 0 9 32 2 0 32 4 1 0 M END > CHEMBL332650 > NC(=N)c1ccc(N)c(CN2CC[C@H](NS(=O)(=O)c3ccc(s3)c4cccnc4)C2=O)c1 > Thrombin $$$$ CHEMBL1270156 SciTegic04131216432D 35 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 1 0 3 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 2 1 0 21 16 1 0 18 22 1 0 22 23 1 1 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 22 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 31 1 0 M END > CHEMBL1270156 > Cn1c(CNc2ccc(cc2)C(=N)N)nc3cc(ccc13)[C@@](C)(NCC(=O)O)C(=O)N4CCCC4 > Thrombin $$$$ CHEMBL119966 SciTegic04131216432D 31 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 15 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 19 1 0 22 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 24 2 0 14 29 1 0 29 11 1 0 29 30 2 0 9 31 2 0 31 4 1 0 M END > CHEMBL119966 > NC(=N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3ccc(s3)c4ccon4)C2=O)c1 > Thrombin $$$$ CHEMBL327600 SciTegic04131216432D 32 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 17 16 1 1 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 20 31 1 0 31 17 1 0 31 32 2 0 M END > CHEMBL327600 > COc1ccc2ccc(cc2c1)S(=O)(=O)N[C@H]3CCN(Cc4cccc(c4)C(=N)N)C3=O > Thrombin $$$$ CHEMBL118304 SciTegic04131216432D 33 36 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 17 16 1 1 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 28 22 1 0 27 29 1 0 29 30 2 0 29 31 1 0 20 32 1 0 32 17 1 0 32 33 2 0 M END > CHEMBL118304 > COc1ccc2ccc(cc2c1)S(=O)(=O)N[C@H]3CCN(Cc4ccc(O)c(c4)C(=N)N)C3=O > Thrombin $$$$ CHEMBL119773 SciTegic04131216432D 30 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 18 1 0 21 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 23 2 0 13 28 1 0 28 10 1 0 28 29 2 0 8 30 2 0 30 4 1 0 M END > CHEMBL119773 > NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(s3)c4ccon4)C2=O)c1 > Thrombin $$$$ CHEMBL324793 SciTegic04131216432D 32 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 15 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 19 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 14 30 1 0 30 11 1 0 30 31 2 0 9 32 2 0 32 4 1 0 M END > CHEMBL324793 > NC(=N)c1ccc(F)c(CN2CC[C@H](NS(=O)(=O)c3ccc(s3)c4cccnc4)C2=O)c1 > Thrombin $$$$ CHEMBL19902 SciTegic04131216432D 33 36 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 4 1 0 7 9 1 1 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 1 1 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 21 1 0 26 27 2 0 27 18 1 0 24 28 1 0 28 29 2 0 28 30 1 0 16 31 1 0 31 32 2 0 31 33 1 0 M END > CHEMBL19902 > CC(=N)N1CC[C@@H](C1)Oc2ccc(cc2)[C@H](Cc3ccc4ccc(cc4c3)C(=N)N)C(=O)O > Thrombin $$$$ CHEMBL211401 SciTegic04131216432D 38 40 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 1 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 18 20 1 0 20 21 2 0 20 22 1 0 12 23 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 30 37 1 0 37 38 2 0 38 27 1 0 M END > CHEMBL211401 > NCCC1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc(NC(=O)CCN)cc3 > Thrombin $$$$ CHEMBL1160793 SciTegic04131216432D 44 45 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 19 27 1 0 27 28 1 0 28 16 1 0 15 29 1 0 29 10 1 0 29 30 2 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 34 36 1 0 34 37 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 41 43 1 0 41 44 1 0 M END > CHEMBL1160793 > NC(=N)c1cccc(c1)N2CCCCN(C3CCN(Cc4ccncc4)CC3)C2=O.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL37251 SciTegic04131216432D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 4 24 1 0 24 25 1 0 25 2 2 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 30 32 1 0 32 33 2 0 32 34 1 0 M END > CHEMBL37251 > Cc1cc(C(=O)Nc2ccc(cc2)c3ccccc3S(=O)(=O)N)n(n1)c4cccc(c4)C(=N)N > Thrombin $$$$ CHEMBL345435 SciTegic04131216432D 38 39 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 10 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 33 36 1 0 36 37 2 0 36 38 1 0 M END > CHEMBL345435 > CC(C)COC(=O)OC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL339880 SciTegic04131216432D 34 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 2 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 27 1 0 23 33 1 0 33 34 2 0 34 20 1 0 M END > CHEMBL339880 > CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc(NC(=O)C3CCNCC3)cc2 > Thrombin $$$$ CHEMBL158405 SciTegic04131216432D 32 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 1 7 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 2 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 27 30 1 0 30 31 2 0 30 32 1 0 M END > CHEMBL158405 > C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL50924 SciTegic04131216432D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 18 1 0 18 7 1 0 18 19 2 0 19 4 1 0 9 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 22 27 2 0 27 28 1 0 28 29 1 0 28 30 2 0 30 20 1 0 30 31 1 0 M END > CHEMBL50924 > NC(=N)c1ccc2[nH]c(c(Cc3ccccc3)c2c1)c4cc(CC(=O)O)cc(Br)c4O > Thrombin $$$$ CHEMBL322073 SciTegic04131216432D 36 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 8 29 2 0 29 4 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 33 35 1 0 33 36 1 0 M END > CHEMBL322073 > NC(=N)c1cccc(NCCCc2ccc(cc2)c3ccccc3S(=O)(=O)N)c1.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL1159691 SciTegic04131216432D 46 48 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 12 10 1 1 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 1 20 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 19 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 25 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 32 1 0 7 38 1 0 38 39 2 0 39 4 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL1159691 > NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(=O)(=O)O)C(c3ccccc3)c4ccccc4)cc1.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL155820 SciTegic04131216432D 27 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 7 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 M END > CHEMBL155820 > CCOC(=O)CC(CCc1ccc(cc1)C(=N)N)c2cccc(c2)C(=N)N > Thrombin $$$$ CHEMBL328582 SciTegic04131216432D 44 46 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 5 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 14 16 1 0 16 17 2 0 16 18 1 0 5 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 25 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 33 34 1 0 34 35 2 0 34 36 2 0 34 37 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 41 43 1 0 41 44 1 0 M END > CHEMBL328582 > CCOCC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL212031 SciTegic04131216432D 47 49 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 6 10 2 0 10 11 1 0 11 12 2 0 12 4 1 0 11 13 1 0 13 14 1 0 13 15 1 0 10 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 20 19 1 1 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 20 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 33 1 0 36 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 2 3 45 46 1 0 45 47 1 0 M END > CHEMBL212031 > CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCC(CC3)C(=O)NCCN=C(N)N > Thrombin $$$$ CHEMBL83648 SciTegic04131216432D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 7 1 0 5 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 21 23 1 0 23 24 2 0 23 25 1 0 15 26 2 0 26 2 1 0 26 27 1 0 M END > CHEMBL83648 > Cc1c(F)c(Oc2cccc(N)c2)nc(Oc3cccc(c3)C(=N)N)c1F > Thrombin $$$$ CHEMBL84275 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 16 21 1 0 21 22 2 0 21 23 1 0 12 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 2 0 28 10 1 0 28 29 1 0 8 30 2 0 30 4 1 0 M END > CHEMBL84275 > CN(C)c1cccc(Oc2nc(Oc3cc(ccc3N)C(=N)N)c(F)c(C)c2F)c1 > Thrombin $$$$ CHEMBL81932 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 11 16 2 0 16 7 1 0 5 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 24 26 1 0 26 27 2 0 26 28 1 0 18 29 2 0 29 2 1 0 29 30 1 0 M END > CHEMBL81932 > Cc1c(F)c(Oc2cccc(CC(=O)N)c2)nc(Oc3cccc(c3)C(=N)N)c1F > Thrombin $$$$ CHEMBL351846 SciTegic04131216432D 34 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 10 12 1 0 13 12 1 1 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 28 22 1 0 13 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 M END > CHEMBL351846 > NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N2CCN(CC2)c3ccc(F)cc3)c4ccccc4 > Thrombin $$$$ CHEMBL479743 SciTegic04131216432D 31 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 11 8 1 1 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 11 1 0 18 14 1 0 13 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 27 29 2 0 29 23 1 0 21 30 1 0 30 12 1 0 30 31 2 0 M END > CHEMBL479743 > Cl.NC(=N)c1ccc(cc1)[C@H]2C3C(C4CCCN24)C(=O)N(Cc5cccc(F)c5)C3=O > Thrombin $$$$ CHEMBL162634 SciTegic04131216432D 36 39 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 10 12 1 0 13 12 1 1 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 30 24 1 0 13 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 M END > CHEMBL162634 > NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N2CCC(CC2)C(=O)c3ccc(F)cc3)c4ccccc4 > Thrombin $$$$ CHEMBL367840 SciTegic04131216432D 35 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 19 1 0 19 20 2 0 20 5 1 0 20 21 1 0 21 3 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 26 1 0 31 32 2 0 32 23 1 0 29 33 1 0 33 34 2 0 33 35 1 0 M END > CHEMBL367840 > CCc1nc2ccc(OC3CCN(CC3)C(=N)C)cc2n1Cc4ccc5ccc(cc5c4)C(=N)N > Thrombin $$$$ CHEMBL25461 SciTegic04131216432D 36 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 5 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 27 29 1 0 29 30 2 0 29 31 1 0 14 32 1 0 32 33 2 0 33 11 1 0 33 34 1 0 34 35 2 0 34 36 1 0 M CHG 2 34 1 36 -1 M END > CHEMBL25461 > CC(=N)N1CCC(CC1)Oc2ccc(NCc3cccc(c3)c4cccc(c4)C(=N)N)cc2[N+](=O)[O-] > Thrombin $$$$ CHEMBL92277 SciTegic04131216432D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 19 13 1 0 19 20 1 0 M END > CHEMBL92277 > NC(=N)c1ccc2[nH]c(nc2c1)c3cc(F)ccc3O > Thrombin $$$$ CHEMBL382064 SciTegic04131216432D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 11 1 0 16 17 2 0 17 8 1 0 14 18 1 0 18 19 2 0 18 20 1 0 6 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 23 1 0 32 27 1 0 M END > CHEMBL382064 > CC(C)CCN(Cc1ccc2ccc(cc2c1)C(=N)N)C(=O)c3cccc4ccccc34 > Thrombin $$$$ CHEMBL160489 SciTegic04131216432D 40 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 10 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 29 30 1 0 30 31 2 0 30 32 2 0 30 33 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 M END > CHEMBL160489 > NC(=N)c1cccc(c1)n2nnnc2C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL195238 SciTegic04131216432D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 12 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 24 1 0 33 28 1 0 10 34 2 0 34 35 1 0 35 7 1 0 35 36 2 0 36 4 1 0 M END > CHEMBL195238 > NC(=N)c1ccc2ccc(CN(CCCc3ccccc3)C(=O)c4cccc5ccccc45)cc2c1 > Thrombin $$$$ CHEMBL434219 SciTegic04131216432D 33 36 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 5 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 30 24 1 0 13 31 1 0 31 10 1 0 31 32 2 0 8 33 2 0 33 4 1 0 M CHG 2 27 1 28 -1 M END > CHEMBL434219 > NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(cc3)c4cc[n+]([O-])cc4)C2=O)c1 > Thrombin $$$$ CHEMBL20506 SciTegic04131216432D 33 36 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 4 1 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 1 1 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 21 1 0 26 27 2 0 27 18 1 0 23 28 1 0 28 29 2 0 28 30 1 0 16 31 1 0 31 32 2 0 31 33 1 0 M END > CHEMBL20506 > CC(=N)N1CCC(C1)Oc2ccc(cc2)[C@@H](Cc3ccc4cc(ccc4c3)C(=N)N)C(=O)O > Thrombin $$$$ CHEMBL1159686 SciTegic04131216432D 52 55 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 12 10 1 1 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 1 20 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 19 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 32 1 0 31 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 38 1 0 7 44 1 0 44 45 2 0 45 4 1 0 46 47 1 0 47 48 2 0 47 49 1 0 49 50 1 0 49 51 1 0 49 52 1 0 M END > CHEMBL1159686 > NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)C(c4ccccc4)c5ccccc5)cc1.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL211086 SciTegic04131216432D 43 46 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 17 18 1 1 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 17 28 1 0 28 29 1 0 29 30 2 0 29 31 2 0 29 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 32 1 0 35 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 38 1 0 M END > CHEMBL211086 > NC(=N)NCCC(=O)N1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc(cc3)C4CCCCC4 > Thrombin $$$$ CHEMBL199271 SciTegic04131216432D 26 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 6 10 2 0 10 11 1 0 11 12 2 0 12 4 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 13 24 1 0 24 25 2 0 24 26 1 0 M END > CHEMBL199271 > CCOc1cc(OCC)cc(c1)C(Nc2ccc(cc2)C(=N)N)C(=O)O > Thrombin $$$$ CHEMBL379586 SciTegic04131216432D 49 52 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 6 10 2 0 10 11 1 0 11 12 2 0 12 4 1 0 11 13 1 0 13 14 1 0 13 15 1 0 10 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 20 19 1 1 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 20 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 33 1 0 36 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 41 1 0 44 47 1 0 47 48 2 0 47 49 1 0 M END > CHEMBL379586 > CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCN(CC3)C(=O)C4CCN(CC4)C(=N)N > Thrombin $$$$ CHEMBL50649 SciTegic04131216432D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 18 1 0 18 7 1 0 18 19 2 0 19 4 1 0 9 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 22 29 2 0 29 30 1 0 30 31 1 0 30 32 2 0 32 20 1 0 32 33 1 0 M END > CHEMBL50649 > NC(=N)c1ccc2[nH]c(c(Cc3ccccc3)c2c1)c4cc(CCCC(=O)O)cc(Br)c4O > Thrombin $$$$ CHEMBL64097 SciTegic04131216432D 21 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 I 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 2 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 2 0 19 21 1 0 M END > CHEMBL64097 > Cc1cc(I)c(O)c(c1)C(=O)Nc2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL311482 SciTegic04131216432D 50 54 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 20 19 1 1 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 20 1 0 24 28 1 1 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 31 1 0 34 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 40 1 0 43 46 1 0 46 47 2 0 46 48 1 0 7 49 1 0 49 50 2 0 50 4 1 0 M END > CHEMBL311482 > NC(=N)c1ccc(CC(=O)N2CCN(CC2)C(=O)O[C@@H]3CCC[C@@H](CCC3)OC(=O)N4CCN(CC4)C(=O)Cc5ccc(cc5)C(=N)N)cc1 > Thrombin $$$$ CHEMBL159418 SciTegic04131216432D 39 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 15 1 0 13 20 1 0 20 10 1 0 13 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 27 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 36 37 2 0 36 38 2 0 36 39 1 0 M END > CHEMBL159418 > NC(=N)c1cccc(c1)C2=NOC(Cn3cnnn3)(C2)C(=O)Nc4ccc(cc4)c5ccccc5S(=O)(=O)N > Thrombin $$$$ CHEMBL1160812 SciTegic04131216432D 47 48 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 31 25 1 0 15 32 1 0 32 10 1 0 32 33 2 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 44 46 1 0 44 47 1 0 M END > CHEMBL1160812 > NC(=N)c1cccc(c1)N2CCCCN(C3CCN(CC3)S(=O)(=O)c4ccc(N)cc4)C2=O.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL361607 SciTegic04131216432D 39 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 11 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 25 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 33 34 1 0 34 35 2 0 34 36 2 0 34 37 1 0 10 38 1 0 38 7 1 0 38 39 2 0 39 4 1 0 M END > CHEMBL361607 > NC(=N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)Nc4ccc(cc4)c5ccccc5S(=O)(=O)N)c2c1 > Thrombin $$$$ CHEMBL109535 SciTegic04131216432D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 19 1 0 24 25 2 0 25 16 1 0 21 26 1 0 26 27 2 0 26 28 1 0 12 29 1 0 29 30 2 0 30 5 1 0 30 9 1 0 M END > CHEMBL109535 > CC(C)CC1NCCc2ccc(NC(=O)c3ccc4cc(ccc4c3)C(=N)N)cc12 > Thrombin $$$$ CHEMBL54018 SciTegic04131216432D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 2 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 10 1 0 14 19 1 0 19 20 2 0 19 21 1 0 M END > CHEMBL54018 > Cc1cc(Cl)c(O)c(c1)c2cc3cc(ccc3[nH]2)C(=N)N > Thrombin $$$$ CHEMBL198637 SciTegic04131216432D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 5 13 2 0 13 14 1 0 14 15 2 0 15 3 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 24 26 1 0 16 27 1 0 27 28 2 0 27 29 1 0 M END > CHEMBL198637 > CCc1cc(OC2CCOCC2)cc(c1)C(Nc3ccc(cc3)C(=N)N)C(=O)O > Thrombin $$$$ CHEMBL412448 SciTegic04131216432D 20 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 6 19 2 0 19 2 1 0 19 20 1 0 M END > CHEMBL412448 > Cc1cccc(C(=O)Nc2ccc(cc2)C(=N)N)c1O > Thrombin $$$$ CHEMBL156472 SciTegic04131216432D 26 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 6 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 22 24 1 0 24 25 2 0 24 26 1 0 M END > CHEMBL156472 > CNC(=O)CC(CCc1ccc(cc1)C(=N)N)c2cccc(c2)C(=N)N > Thrombin $$$$ CHEMBL104937 SciTegic04131216432D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 4 1 0 9 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 M END > CHEMBL104937 > NC(=N)c1ccc2cc(ccc2c1)C(=O)Nc3ccccc3 > Thrombin $$$$ CHEMBL526453 SciTegic04131216432D 37 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 1 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 5 17 1 0 17 18 2 0 17 19 1 0 20 19 1 1 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 20 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 32 35 1 0 35 36 2 0 35 37 1 0 M END > CHEMBL526453 > CC[C@H](C)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)NCc2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL122548 SciTegic04131216432D 34 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 2 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 23 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 M END > CHEMBL122548 > CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc(cc2)C(=O)Nc3ccccc3 > Thrombin $$$$ CHEMBL419661 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 19 21 1 0 21 22 2 0 21 23 1 0 13 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 2 0 28 11 1 0 28 29 1 0 9 30 2 0 30 5 1 0 M END > CHEMBL419661 > CC(C)Oc1cccc(Oc2nc(Oc3cccc(c3)C(=N)N)c(F)c(C)c2F)c1 > Thrombin $$$$ CHEMBL420963 SciTegic04131216432D 32 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 21 23 1 0 23 24 2 0 23 25 1 0 15 26 2 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 2 0 30 13 1 0 30 31 1 0 11 32 2 0 32 6 1 0 M END > CHEMBL420963 > CN(C)C(=O)c1cc(O)cc(Oc2nc(Oc3cccc(c3)C(=N)N)c(F)c(C)c2F)c1 > Thrombin $$$$ CHEMBL309717 SciTegic04131216432D 35 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 17 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 21 23 1 0 11 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 2 0 28 9 1 0 28 29 1 0 7 30 2 0 30 3 1 0 30 31 1 0 31 32 1 0 5 33 1 0 33 34 2 0 33 35 1 0 M END > CHEMBL309717 > COc1cc(cc(Oc2nc(Oc3cccc(c3)C(=O)N(C)C)c(F)c(C)c2F)c1OC)C(=N)N > Thrombin $$$$ CHEMBL82175 SciTegic04131216432D 32 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 21 23 1 0 23 24 2 0 23 25 1 0 15 26 2 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 2 0 30 13 1 0 30 31 1 0 11 32 2 0 32 7 1 0 M END > CHEMBL82175 > CN(C)C(=O)Cc1cccc(Oc2nc(Oc3cccc(c3)C(=N)N)c(F)c(C)c2F)c1 > Thrombin $$$$ CHEMBL1809239 SciTegic04131216432D 52 56 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 12 10 1 1 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 1 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 24 1 0 27 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 34 1 0 19 40 1 0 40 41 1 0 41 42 2 0 41 43 2 0 41 44 1 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 2 0 48 49 1 0 49 50 2 0 50 45 1 0 7 51 1 0 51 52 2 0 52 4 1 0 M END > CHEMBL1809239 > NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)N3CCN(CC3)C(=O)OCc4ccccc4)NS(=O)(=O)Cc5ccccc5)cc1 > Thrombin $$$$ CHEMBL48046 SciTegic04131216432D 34 36 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 1 1 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 1 0 31 34 2 0 34 27 1 0 M END > CHEMBL48046 > COC(=O)[C@H](Cc1cccc(c1)C(=N)N)[C@@H](C)NC(=O)c2ccc(cc2)c3cccc(CN)c3 > Thrombin $$$$ CHEMBL177212 SciTegic04131216432D 40 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 10 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 29 1 0 34 35 2 0 35 26 1 0 32 36 1 0 36 37 2 0 36 38 1 0 24 39 1 0 39 20 1 0 39 40 2 0 40 17 1 0 M END > CHEMBL177212 > CC(=N)N1CCC(CC1)N(CCCC(=O)O)c2ccc3nc(C)n(Cc4ccc5ccc(cc5c4)C(=N)N)c3c2 > Thrombin $$$$ CHEMBL177225 SciTegic04131216432D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 15 18 1 0 18 19 2 0 18 20 1 0 10 21 1 0 21 22 2 0 22 7 1 0 22 23 1 0 23 5 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 28 1 0 33 34 2 0 34 25 1 0 31 35 1 0 35 36 2 0 35 37 1 0 M END > CHEMBL177225 > CCCCc1nc2ccc(OC3CCN(CC3)C(=N)C)cc2n1Cc4ccc5ccc(cc5c4)C(=N)N > Thrombin $$$$ CHEMBL295745 SciTegic04131216432D 39 41 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 1 23 25 1 0 25 26 1 1 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 31 33 1 0 33 34 2 0 33 35 1 0 25 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 M END > CHEMBL295745 > CCOC(=O)NCc1cccc(c1)c2ccc(cc2)C(=O)N[C@H](C)[C@@H](Cc3cccc(c3)C(=N)N)C(=O)OC > Thrombin $$$$ CHEMBL369159 SciTegic04131216432D 38 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 18 24 1 0 24 14 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 29 1 0 34 35 2 0 35 26 1 0 32 36 1 0 36 37 2 0 36 38 1 0 M END > CHEMBL369159 > CC(=N)N1CCC(CC1)Oc2ccc3c(c2)nc(CCC(=O)O)n3Cc4ccc5ccc(cc5c4)C(=N)N > Thrombin $$$$ CHEMBL328772 SciTegic04131216432D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 13 1 0 19 20 1 0 M END > CHEMBL328772 > NC(=N)c1ccc2[nH]c(cc2c1)c3cccc(Br)c3O > Thrombin $$$$ CHEMBL321510 SciTegic04131216432D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 M END > CHEMBL321510 > NC(=N)c1ccc2[nH]c(cc2c1)c3cccc(c3)c4ccccc4 > Thrombin $$$$ CHEMBL284805 SciTegic04131216432D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 M END > CHEMBL284805 > NC(=N)c1ccc2[nH]c(cc2c1)c3ccccc3O > Thrombin $$$$ CHEMBL151480 SciTegic04131216432D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 1 0 14 25 1 0 25 9 1 0 25 26 2 0 7 27 1 0 27 28 2 0 28 4 1 0 M END > CHEMBL151480 > NC(=N)c1ccc(\C=C\2/CCCC\C(=C\c3ccc(cc3)C(=O)N)\C2=O)cc1 > Thrombin $$$$ CHEMBL46148 SciTegic04131216432D 22 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 11 1 0 9 20 2 0 20 21 1 0 21 7 1 0 21 22 2 0 22 4 1 0 M END > CHEMBL46148 > NC(=N)c1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c1 > Thrombin $$$$ CHEMBL359275 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 24 26 1 0 16 27 1 0 27 9 1 0 27 28 2 0 7 29 1 0 29 30 2 0 30 4 1 0 M END > CHEMBL359275 > NC(=N)c1ccc(\C=C\2/CCCCCC\C(=C/c3ccc(cc3)C(=N)N)\C2=O)cc1 > Thrombin $$$$ CHEMBL93854 SciTegic04131216432D 33 36 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 17 16 1 1 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 27 28 1 0 24 29 1 0 29 30 2 0 29 31 1 0 20 32 1 0 32 17 1 0 32 33 2 0 M END > CHEMBL93854 > COc1ccc2ccc(cc2c1)S(=O)(=O)N[C@H]3CCN(Cc4cc(ccc4O)C(=N)N)C3=O > Thrombin $$$$ CHEMBL319997 SciTegic04131216432D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 16 1 0 21 22 2 0 22 13 1 0 22 23 1 0 M END > CHEMBL319997 > NC(=N)c1ccc2[nH]c(nc2c1)c3ccc4ccccc4c3O > Thrombin $$$$ CHEMBL94775 SciTegic04131216432D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 5 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 15 26 1 0 26 27 2 0 26 28 1 0 M CHG 2 26 1 28 -1 M END > CHEMBL94775 > NC(=N)c1ccc2[nH]c(cc2c1)c3cc(cc(c3O)c4ccccc4)[N+](=O)[O-] > Thrombin $$$$ CHEMBL327560 SciTegic04131216432D 33 36 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 4 1 0 9 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 18 17 1 1 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 27 29 1 0 29 30 2 0 29 31 1 0 21 32 1 0 32 18 1 0 32 33 2 0 M END > CHEMBL327560 > CCOc1ccc2cc(ccc2n1)S(=O)(=O)N[C@H]3CCN(Cc4cccc(c4)C(=N)N)C3=O > Thrombin $$$$ CHEMBL93151 SciTegic04131216432D 31 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 15 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 21 1 0 27 28 1 0 28 19 1 0 14 29 1 0 29 11 1 0 29 30 2 0 9 31 2 0 31 4 1 0 M END > CHEMBL93151 > NC(=N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4ccnc(Cl)c4s3)C2=O)c1 > Thrombin $$$$ CHEMBL157417 SciTegic04131216432D 40 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 10 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 29 30 1 0 30 31 2 0 30 32 2 0 30 33 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 M END > CHEMBL157417 > NC(=N)c1cccc(c1)n2nncc2C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL296046 SciTegic04131216432D 32 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 1 1 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 M END > CHEMBL296046 > COC(=O)[C@H](Cc1cccc(c1)C(=N)N)[C@@H](C)NC(=O)c2ccc(cc2)c3ccncc3 > Thrombin $$$$ CHEMBL295454 SciTegic04131216432D 33 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 1 1 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 31 33 2 0 33 27 1 0 M CHG 1 31 1 M END > CHEMBL295454 > COC(=O)[C@H](Cc1cccc(c1)C(=N)N)[C@@H](C)NC(=O)c2ccc(cc2)c3ccc[n+](C)c3 > Thrombin $$$$ CHEMBL351688 SciTegic04131216432D 36 39 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 4 1 0 8 9 1 1 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 7 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 32 34 1 0 34 35 2 0 34 36 1 0 M END > CHEMBL351688 > COC[C@H]1ON=C([C@@H]1C(=O)Nc2ccc(cc2)c3ccccc3S(=O)(=O)N)c4cccc(c4)C(=N)N > Thrombin $$$$ CHEMBL118836 SciTegic04131216432D 31 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 15 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 22 1 0 27 28 2 0 28 19 1 0 14 29 1 0 29 10 1 0 29 30 2 0 8 31 2 0 31 4 1 0 M END > CHEMBL118836 > NC(=N)c1cccc(CN2CCC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)c1 > Thrombin $$$$ CHEMBL76987 SciTegic04131216432D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 13 1 0 19 20 1 0 20 11 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 6 31 2 0 31 2 1 0 M END > CHEMBL76987 > Cc1cccc(CNC(=O)c2cc3c(O)cccc3n2Cc4cccc(c4)C(=N)N)c1 > Thrombin $$$$ CHEMBL420369 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 9 31 2 0 31 4 1 0 M END > CHEMBL420369 > NC(=N)c1ccc(O)c(\C=C\CNC(=O)c2ccc(cc2)c3cccc(c3)C(=O)N)c1 > Thrombin $$$$ CHEMBL347846 SciTegic04131216432D 37 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 10 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 29 30 1 0 30 31 2 0 30 32 2 0 30 33 1 0 12 34 1 0 34 35 1 0 34 36 1 0 34 37 1 0 M END > CHEMBL347846 > NC(=N)c1cccc(c1)n2nc(cc2C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N)C(F)(F)F > Thrombin $$$$ CHEMBL433510 SciTegic04131216432D 39 40 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 10 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 1 25 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 34 37 1 0 37 38 2 0 37 39 1 0 M END > CHEMBL433510 > CC(C)COC(=O)OC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL461016 SciTegic04131216432D 39 42 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 1 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 18 20 1 0 20 21 2 0 20 22 1 0 12 23 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 31 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 36 38 1 0 38 39 2 0 39 33 1 0 M END > CHEMBL461016 > NCCC1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(c3)c4ccc(N)nc4 > Thrombin $$$$ CHEMBL324901 SciTegic04131216432D 40 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 5 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 29 31 1 0 31 32 2 0 31 33 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 M END > CHEMBL324901 > NC(=O)CN(CCCc1ccc(cc1)c2ccccc2S(=O)(=O)N)c3cccc(c3)C(=N)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL1160791 SciTegic04131216432D 47 48 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 30 31 1 0 15 32 1 0 32 10 1 0 32 33 2 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 44 46 1 0 44 47 1 0 M END > CHEMBL1160791 > NC(=N)c1cccc(c1)N2CCCCN(C3CCN(CC3)S(=O)(=O)c4ccccc4N)C2=O.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL70660 SciTegic04131216432D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 18 1 0 24 25 1 0 25 16 1 0 9 26 2 0 26 4 1 0 M END > CHEMBL70660 > NC(=N)c1ccc(O)c(CCCNC(=O)c2cc3ccc(Cl)cc3s2)c1 > Thrombin $$$$ CHEMBL498660 SciTegic04131216432D 34 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 8 7 1 1 8 9 1 0 9 10 1 1 9 11 1 0 11 12 1 0 8 13 1 0 13 14 2 0 13 15 1 0 16 15 1 1 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 16 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 29 32 1 0 32 33 2 0 32 34 1 0 M END > CHEMBL498660 > CCCS(=O)(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)N)C(=O)NCc1ccc(cc1)C(=N)N > Thrombin $$$$ CHEMBL1808952 SciTegic04131216432D 39 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 10 1 0 8 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 29 32 1 0 32 33 2 0 32 34 1 0 22 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 20 1 0 38 39 2 0 39 17 1 0 M END > CHEMBL1808952 > CCOC(=O)C(=O)N(Cc1ccc(F)cc1)c2ccc3OC(C)(COc4ccc(cc4)C(=N)N)CN(C)c3c2 > Thrombin $$$$ CHEMBL116378 SciTegic04131216432D 38 42 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 18 1 0 23 16 1 1 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 32 34 1 0 34 35 2 0 34 36 1 0 26 37 1 0 37 23 1 0 37 38 2 0 M END > CHEMBL116378 > COc1ccc2ccc(cc2c1)S(=O)(=O)N(Cc3cccs3)[C@H]4CCN(Cc5cccc(c5)C(=N)N)C4=O > Thrombin $$$$ CHEMBL308510 SciTegic04131216432D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 10 1 0 19 13 1 0 11 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 28 29 1 0 28 30 2 0 30 23 1 0 8 31 2 0 31 4 1 0 M END > CHEMBL308510 > NC(=N)c1cccc(Cn2c(cc3c(O)cccc23)C(=O)Nc4cc(Cl)cc(Cl)c4)c1 > Thrombin $$$$ CHEMBL292300 SciTegic04131216432D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 7 24 1 0 24 25 2 0 25 4 1 0 M END > CHEMBL292300 > NC(=N)c1ccc(NC(=O)c2cccc(c2O)c3ccccc3)cc1 > Thrombin $$$$ CHEMBL310717 SciTegic04131216432D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 10 1 0 19 13 1 0 11 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 29 31 2 0 31 25 1 0 8 32 2 0 32 4 1 0 M END > CHEMBL310717 > NC(=N)c1cccc(Cn2c(cc3c(O)cccc23)C(=O)NCCc4cccc(Cl)c4)c1 > Thrombin $$$$ CHEMBL122222 SciTegic04131216432D 37 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 7 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 32 35 1 0 35 36 2 0 35 37 1 0 M END > CHEMBL122222 > COC(=O)c1cc(ccc1OCc2ccccc2)C(C)NC(=O)CNC(=O)Nc3ccc(cc3)C(=N)N > Thrombin $$$$ CHEMBL409260 SciTegic04131216432D 33 36 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 4 1 0 10 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 18 17 1 1 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 27 29 1 0 29 30 2 0 29 31 1 0 21 32 1 0 32 18 1 0 32 33 2 0 M END > CHEMBL409260 > CCOc1ccc2ccc(cc2c1)S(=O)(=O)N[C@H]3CCN(Cc4cccc(c4)C(=N)N)C3=O > Thrombin $$$$ CHEMBL49786 SciTegic04131216432D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 2 0 19 21 1 0 11 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 9 1 0 25 26 1 0 7 27 1 0 27 28 2 0 28 4 1 0 M END > CHEMBL49786 > NC(=N)c1ccc(Oc2nc(Oc3ccc(cc3)C(=N)N)c(Cl)cc2Cl)cc1 > Thrombin $$$$ CHEMBL440733 SciTegic04131216432D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 4 24 1 0 24 25 1 0 25 2 2 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 30 32 1 0 32 33 2 0 32 34 1 0 M END > CHEMBL440733 > Cc1cc(C(=O)Nc2ccc(cc2)c3ccccc3S(=O)(=O)C)n(n1)c4cccc(c4)C(=N)N > Thrombin $$$$ CHEMBL79828 SciTegic04131216432D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 2 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 21 26 1 0 26 27 2 0 26 28 1 0 17 29 2 0 29 13 1 0 15 30 1 0 30 31 2 0 30 32 1 0 11 33 2 0 33 7 1 0 M END > CHEMBL79828 > Cc1cn(cn1)c2cccc(Oc3cc(cc(Oc4cc(ccc4O)C(=N)N)n3)C(=O)O)c2 > Thrombin $$$$ CHEMBL79303 SciTegic04131216432D 32 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 20 25 1 0 25 26 2 0 25 27 1 0 16 28 2 0 28 12 1 0 14 29 1 0 29 30 2 0 29 31 1 0 10 32 2 0 32 6 1 0 M END > CHEMBL79303 > CN(C)C(=O)c1cccc(Oc2cc(cc(Oc3cc(ccc3O)C(=N)N)n2)C(=O)O)c1 > Thrombin $$$$ CHEMBL441030 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 16 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 7 29 1 0 29 30 2 0 30 4 1 0 M END > CHEMBL441030 > NC(=N)c1ccc(NC(=O)NCC(=O)NC(c2ccccc2)c3ccccc3)cc1 > Thrombin $$$$ CHEMBL84482 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 11 16 2 0 16 7 1 0 5 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 24 26 1 0 26 27 2 0 26 28 1 0 18 29 2 0 29 2 1 0 29 30 1 0 M END > CHEMBL84482 > Cc1c(F)c(Oc2cccc(NC(=O)N)c2)nc(Oc3cccc(c3)C(=N)N)c1F > Thrombin $$$$ CHEMBL172532 SciTegic04131216432D 39 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 10 13 1 0 13 14 2 0 13 15 1 0 6 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 28 1 0 33 34 2 0 34 25 1 0 31 35 1 0 35 36 2 0 35 37 1 0 23 38 1 0 38 19 1 0 38 39 2 0 39 16 1 0 M END > CHEMBL172532 > COC(=O)CN(C1CCN(CC1)C(=N)C)c2ccc3nc(C)n(Cc4ccc5ccc(cc5c4)C(=N)N)c3c2 > Thrombin $$$$ CHEMBL43017 SciTegic04131216432D 36 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 9 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 28 1 0 7 35 1 0 35 36 2 0 36 4 1 0 M END > CHEMBL43017 > NC(=N)c1ccc(CN(NS(=O)(=O)c2ccc(cc2)c3ccccc3)C(=O)N4CCCCCC4)cc1 > Thrombin $$$$ CHEMBL171966 SciTegic04131216432D 40 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 10 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 21 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 20 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 31 1 0 36 37 2 0 37 28 1 0 34 38 1 0 38 39 2 0 38 40 1 0 M END > CHEMBL171966 > CC(=N)N1CCC(CC1)N(CCCC(=O)O)c2ccc3c(c2)nc(C)n3Cc4ccc5ccc(cc5c4)C(=N)N > Thrombin $$$$ CHEMBL1809216 SciTegic04131216432D 37 39 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 1 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 6 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 20 1 0 24 25 1 1 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 32 35 1 0 35 36 2 0 35 37 1 0 M END > CHEMBL1809216 > NCCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(=N)N > Thrombin $$$$ CHEMBL463581 SciTegic04131216432D 25 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 16 21 1 0 21 22 2 0 21 23 1 0 7 24 1 0 24 25 2 0 25 4 1 0 M END > CHEMBL463581 > CC(C)c1ccc(CCNS(=O)(=O)c2cc(ccc2O)C(=N)N)cc1 > Thrombin $$$$ CHEMBL460144 SciTegic04131216432D 38 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 8 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 30 33 1 0 33 34 2 0 33 35 1 0 23 36 1 0 36 37 1 0 37 19 1 0 37 38 2 0 38 16 1 0 M END > CHEMBL460144 > CCOC(=O)C(=O)N(Cc1ccccc1)c2ccc3N(C)CC(C)(COc4ccc(cc4)C(=N)N)Oc3c2 > Thrombin $$$$ CHEMBL422722 SciTegic04131216432D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 15 23 1 0 23 24 1 0 24 12 1 0 8 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 6 1 0 30 25 1 0 28 31 1 0 31 32 2 0 31 33 1 0 M END > CHEMBL422722 > COC(=O)Cc1cn(CC(=O)N2CCC(Cc3ccccc3)CC2)c4ccc(cc14)C(=N)N > Thrombin $$$$ CHEMBL55500 SciTegic04131216432D 33 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 13 1 0 7 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 21 1 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 14 33 2 0 33 4 1 0 M END > CHEMBL55500 > NC(=N)c1ccc(CC(=O)C(=O)O)c(OCCNC(=O)C2CCN(CC2)c3ccncc3)c1 > Thrombin $$$$ CHEMBL330949 SciTegic04131216432D 39 42 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 12 10 1 1 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 1 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 19 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 25 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 32 1 0 7 38 1 0 38 39 2 0 39 4 1 0 M END > CHEMBL330949 > NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCC(=O)O)C(c3ccccc3)c4ccccc4)cc1 > Thrombin $$$$ CHEMBL174702 SciTegic04131216432D 34 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 24 1 0 22 30 1 0 30 31 2 0 31 12 1 0 31 19 1 0 10 32 2 0 32 33 1 0 33 7 1 0 33 34 2 0 34 4 1 0 M END > CHEMBL174702 > NC(=N)c1ccc2ccc(Cn3c4ccccc4c5ccc(OC6CCNCC6)cc35)cc2c1 > Thrombin $$$$ CHEMBL296532 SciTegic04131216432D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 20 22 1 0 22 23 2 0 22 24 1 0 14 25 2 0 25 10 1 0 12 26 1 0 26 27 2 0 26 28 1 0 8 29 2 0 29 4 1 0 M END > CHEMBL296532 > NC(=N)c1cccc(Oc2cc(cc(Oc3cccc(c3)C(=N)N)n2)C(=O)N)c1 > Thrombin $$$$ CHEMBL50933 SciTegic04131216432D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 2 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 10 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 15 26 1 0 26 27 2 0 26 28 1 0 M END > CHEMBL50933 > Cc1cc(Br)c(O)c(c1)c2[nH]c3ccc(cc3c2Cc4ccccc4)C(=N)N > Thrombin $$$$ CHEMBL181599 SciTegic04131216432D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 7 1 0 13 14 2 0 14 4 1 0 9 15 1 0 15 16 1 0 16 17 1 0 17 15 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 M END > CHEMBL181599 > NC(=N)c1ccc2cc(cc(Br)c2c1)C3CC3c4ccccc4 > Thrombin $$$$ CHEMBL264760 SciTegic04131216432D 20 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 11 1 0 17 18 1 0 7 19 1 0 19 20 2 0 20 4 1 0 M END > CHEMBL264760 > NC(=N)c1ccc(NC(=O)c2ccc(Cl)cc2O)cc1 > Thrombin $$$$ CHEMBL461441 SciTegic04131216432D 38 40 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 17 16 1 1 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 17 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 33 37 1 0 37 38 1 0 38 30 1 0 M END > CHEMBL461441 > CCOC(=O)Nc1cccc(c1)S(=O)(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCC(CCN)CC3 > Thrombin $$$$ CHEMBL506501 SciTegic04131216432D 41 42 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 1 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 5 20 1 0 20 21 2 0 20 22 1 0 23 22 1 1 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 23 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 33 1 0 36 39 1 0 39 40 2 0 39 41 1 0 M END > CHEMBL506501 > CC[C@H](C)[C@H](NS(=O)(=O)Cc1ccc(cc1)C(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCc2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL566340 SciTegic04131216432D 49 50 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 8 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 4 26 1 0 26 27 2 0 26 28 1 0 29 28 1 1 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 29 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 41 1 0 44 47 1 0 47 48 2 0 47 49 1 0 M END > CHEMBL566340 > CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL52442 SciTegic04131216432D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 5 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 13 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 18 29 1 0 29 30 2 0 29 31 1 0 M END > CHEMBL52442 > NC(=O)Cc1cc(Br)c(O)c(c1)c2[nH]c3ccc(cc3c2Cc4ccccc4)C(=N)N > Thrombin $$$$ CHEMBL332619 SciTegic04131216432D 31 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 8 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 16 15 1 1 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 25 27 1 0 27 28 2 0 27 29 1 0 19 30 1 0 30 16 1 0 30 31 2 0 M END > CHEMBL332619 > Cc1ccc2ccc(cc2c1)S(=O)(=O)N[C@H]3CCN(Cc4cccc(c4)C(=N)N)C3=O > Thrombin $$$$ CHEMBL320452 SciTegic04131216432D 45 47 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 25 26 1 0 26 27 2 0 26 28 2 0 26 29 1 0 10 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 33 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 M END > CHEMBL320452 > NC(=N)c1cccc(c1)N(CCCc2ccc(cc2)c3ccccc3S(=O)(=O)N)CCOc4ccccc4.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL92988 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 6 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 17 19 1 0 6 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 2 0 29 31 1 0 M END > CHEMBL92988 > COC(=O)CC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cc3)C(=N)N > Thrombin $$$$ CHEMBL155871 SciTegic04131216432D 26 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 6 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 22 24 1 0 24 25 2 0 24 26 1 0 M END > CHEMBL155871 > COC(=O)CC(CCc1ccc(cc1)C(=O)N)c2cccc(c2)C(=N)N > Thrombin $$$$ CHEMBL332160 SciTegic04131216432D 34 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 19 18 1 1 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 28 30 1 0 30 31 2 0 30 32 1 0 22 33 1 0 33 19 1 0 33 34 2 0 M END > CHEMBL332160 > COc1ccccc1c2ccc(cc2)S(=O)(=O)N[C@H]3CCN(Cc4cccc(c4)C(=N)N)C3=O > Thrombin $$$$ CHEMBL468895 SciTegic04131216432D 38 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 18 20 1 0 20 21 2 0 20 22 1 0 12 23 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 31 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 33 1 0 M END > CHEMBL468895 > NCCC1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(c3)c4cccnc4 > Thrombin $$$$ CHEMBL318112 SciTegic04131216432D 44 46 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 5 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 14 16 1 0 16 17 2 0 16 18 1 0 5 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 25 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 33 34 1 0 34 35 2 0 34 36 2 0 34 37 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 41 43 1 0 41 44 1 0 M END > CHEMBL318112 > CCOCC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cn3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL416127 SciTegic04131216432D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 6 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 14 2 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 19 30 1 0 30 31 2 0 30 32 1 0 M END > CHEMBL416127 > COC(=O)Cc1cc(Br)c(O)c(c1)c2[nH]c3ccc(cc3c2Cc4ccccc4)C(=N)N > Thrombin $$$$ CHEMBL49636 SciTegic04131216432D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 17 28 2 0 28 2 1 0 28 29 1 0 M END > CHEMBL49636 > Cc1c(F)c(Oc2cccc(c2)C(=N)N)nc(Oc3cccc(c3)C(=N)N)c1F > Thrombin $$$$ CHEMBL320269 SciTegic04131216432D 41 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 30 32 1 0 32 33 2 0 32 34 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 38 40 1 0 38 41 1 0 M END > CHEMBL320269 > COC(=O)CN(CCOc1ccc(cc1)c2ccccc2S(=O)(=O)N)c3cccc(c3)C(=N)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL73737 SciTegic04131216432D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 19 13 1 0 19 20 1 0 18 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 21 1 0 M END > CHEMBL73737 > NC(=N)c1ccc2[nH]c(nc2c1)c3cc(Cl)cc(c3O)c4cccc(N)c4 > Thrombin $$$$ CHEMBL83003 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 17 29 2 0 29 2 1 0 29 30 1 0 M END > CHEMBL83003 > Cc1c(F)c(Oc2cccc(c2)C(=N)N)nc(Oc3cccc(c3)C(F)(F)F)c1F > Thrombin $$$$ CHEMBL329359 SciTegic04131216432D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 10 1 0 19 13 1 0 11 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 24 1 0 33 28 1 0 8 34 2 0 34 4 1 0 M END > CHEMBL329359 > NC(=N)c1cccc(Cn2c(cc3c(O)cccc23)C(=O)NCc4nccc5ccccc45)c1 > Thrombin $$$$ CHEMBL328690 SciTegic04131216432D 35 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 11 1 0 17 18 1 0 18 9 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 24 26 1 0 26 27 2 0 26 28 1 0 4 29 2 0 29 30 1 0 30 31 2 0 31 2 1 0 30 32 1 0 32 33 1 0 32 34 1 0 32 35 1 0 M END > CHEMBL328690 > Cc1cc(CNC(=O)c2cc3c(O)cccc3n2Cc4cccc(c4)C(=N)N)cc(c1)C(F)(F)F > Thrombin $$$$ CHEMBL280769 SciTegic04131216432D 39 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 6 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 13 1 0 16 19 1 0 19 20 2 0 19 21 1 0 11 22 2 0 22 23 1 0 23 24 2 0 24 5 1 0 24 25 1 0 25 3 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 30 1 0 35 36 2 0 36 27 1 0 33 37 1 0 37 38 2 0 37 39 1 0 M END > CHEMBL280769 > CCc1nc2c(NC(=O)C)c(OC3CCN(CC3)C(=N)C)ccc2n1Cc4ccc5ccc(cc5c4)C(=N)N > Thrombin $$$$ CHEMBL283293 SciTegic04131216432D 39 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 5 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 6 1 0 21 22 1 0 22 4 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 27 1 0 32 33 2 0 33 24 1 0 30 34 1 0 34 35 2 0 34 36 1 0 7 37 1 0 37 38 2 0 37 39 1 0 M CHG 2 37 1 39 -1 M END > CHEMBL283293 > CC(C)c1nc2c(c(OC3CCN(CC3)C(=N)C)ccc2n1Cc4ccc5ccc(cc5c4)C(=N)N)[N+](=O)[O-] > Thrombin $$$$ CHEMBL317811 SciTegic04131216432D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 15 1 0 21 22 1 0 22 13 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 28 30 1 0 30 31 2 0 30 32 1 0 8 33 2 0 33 4 1 0 M END > CHEMBL317811 > NC(=N)c1cccc(CNC(=O)c2cc3c(O)cccc3n2Cc4cccc(c4)C(=N)N)c1 > Thrombin $$$$ CHEMBL541659 SciTegic04131216432D 47 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 5 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 9 30 1 0 30 6 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 32 1 0 36 38 1 0 38 39 2 0 38 40 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 44 46 1 0 44 47 1 0 M CHG 2 20 1 41 -1 M END > CHEMBL541659 > Cc1cccc2c1cc(C(=O)NCc3ccc(cc3)[N+](C)(C)Cc4ccccc4)n2Cc5cccc(c5)C(=N)N.[O-]C(=O)C(F)(F)F > Thrombin $$$$ CHEMBL540899 SciTegic04131216432D 38 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 5 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 2 0 18 12 1 0 18 19 1 0 19 10 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 25 27 1 0 27 28 2 0 27 29 1 0 5 30 1 0 30 31 2 0 31 2 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 35 37 1 0 35 38 1 0 M CHG 2 2 1 32 -1 M END > CHEMBL540899 > C[n+]1ccc(CNC(=O)c2cc3cc(N)ccc3n2Cc4cccc(c4)C(=N)N)cc1.[O-]C(=O)C(F)(F)F > Thrombin $$$$ CHEMBL179270 SciTegic04131216432D 37 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 5 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 22 25 1 0 25 26 2 0 25 27 1 0 17 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 32 1 0 M END > CHEMBL179270 > COc1cc(ccc1OCc2ccccc2)C(Nc3ccc(cc3)C(=N)N)C(=O)NCc4ccccc4 > Thrombin $$$$ CHEMBL178134 SciTegic04131216432D 49 53 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 1 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 1 0 6 17 1 0 17 18 2 0 17 19 1 0 20 19 1 1 20 21 1 0 21 22 2 0 21 23 1 0 20 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 5 30 2 0 30 31 1 0 31 32 2 0 32 3 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 35 1 0 30 41 1 0 41 42 2 0 41 43 2 0 41 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 47 48 1 0 48 49 2 0 49 44 1 0 M END > CHEMBL178134 > COc1cc([C@@H](Nc2ccc(cc2)C(=N)N)C(=O)N[C@H](C(=O)O)c3ccccc3)c(cc1OCc4ccccc4)S(=O)(=O)c5ccccc5 > Thrombin $$$$ CHEMBL494514 SciTegic04131216432D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 1 0 4 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 20 30 2 0 30 31 1 0 31 32 2 0 32 2 1 0 32 18 1 0 M END > CHEMBL494514 > CN1CC(C)(COc2ccc(cc2)C(=N)N)Oc3cc(NC(=O)c4ccccc4)ccc13 > Thrombin $$$$ CHEMBL366687 SciTegic04131216432D 42 46 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 3 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 13 1 0 17 18 1 1 18 19 2 0 18 20 1 0 21 20 1 1 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 2 0 29 31 1 0 21 32 1 0 32 33 2 0 32 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 36 1 0 41 42 1 0 42 34 1 0 M END > CHEMBL366687 > CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3ccc(cc3)C(=N)N)C(=O)c4nc5ccccc5s4 > Thrombin $$$$ CHEMBL517551 SciTegic04131216432D 37 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 1 0 4 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 24 32 1 0 32 33 2 0 32 34 1 0 20 35 2 0 35 36 1 0 36 37 2 0 37 2 1 0 37 18 1 0 M END > CHEMBL517551 > CN1CC(C)(COc2ccc(cc2)C(=N)N)Oc3cc(NC(=O)C(Cc4ccccc4)C(=O)O)ccc13 > Thrombin $$$$ CHEMBL460355 SciTegic04131216432D 36 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 1 0 4 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 2 1 0 23 18 1 0 20 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 24 32 1 0 32 33 2 0 32 34 1 0 34 35 2 0 34 36 1 0 M END > CHEMBL460355 > CN1CC(C)(COc2ccc(cc2)C(=N)N)Oc3cc(ccc13)N(Cc4ccccc4)C(=O)C(=O)O > Thrombin $$$$ CHEMBL52932 SciTegic04131216432D 30 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 2 0 25 27 1 0 18 28 1 0 28 29 2 0 28 30 1 0 M END > CHEMBL52932 > NC(=N)c1ccc(cc1)C(=O)NCCOc2cc(ccc2CC(=O)C(=O)O)C(=N)N > Thrombin $$$$ CHEMBL609619 SciTegic04131216432D 28 29 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 13 11 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 13 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 22 1 0 8 27 1 0 27 28 2 0 28 5 1 0 M END > CHEMBL609619 > Cl.NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCC3CCCC3)cc1 > Thrombin $$$$ CHEMBL127909 SciTegic04131216432D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 6 2 0 10 11 1 0 11 12 2 0 12 4 1 0 12 13 1 0 8 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 18 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 M END > CHEMBL127909 > NC(=N)c1cc2cc([nH]c2cc1F)c3cccc(c3O)c4ccccc4 > Thrombin $$$$ CHEMBL351755 SciTegic04131216432D 41 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 22 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 30 31 1 0 31 32 2 0 31 33 2 0 31 34 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 38 40 1 0 38 41 1 0 M END > CHEMBL351755 > NC(=N)c1cccc(c1)c2ncccc2C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL305349 SciTegic04131216432D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 2 0 10 11 1 0 11 12 2 0 12 4 1 0 12 13 1 0 8 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 20 1 0 18 25 2 0 25 14 1 0 25 26 1 0 M END > CHEMBL305349 > NC(=N)c1cc2[nH]c(nc2cc1Cl)c3cccc(OC4CCCC4)c3O > Thrombin $$$$ CHEMBL64579 SciTegic04131216432D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 17 24 2 0 24 13 1 0 24 25 1 0 M END > CHEMBL64579 > NC(=N)c1ccc2[nH]c(cc2c1)c3cccc(OC4CCCC4)c3O > Thrombin $$$$ CHEMBL140016 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 13 15 1 0 15 16 2 0 15 17 1 0 6 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 19 1 0 27 22 1 0 24 28 1 0 28 29 2 0 28 30 1 0 M END > CHEMBL140016 > CCOC(=O)C(CCc1cccc(c1)C(=N)N)Cn2cnc3cc(ccc23)C(=N)N > Thrombin $$$$ CHEMBL30044 SciTegic04131216432D 25 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 16 20 1 0 20 21 2 0 20 22 1 0 7 23 1 0 23 24 1 0 23 25 2 0 25 4 1 0 M END > CHEMBL30044 > NC(=N)c1ccc(OCCCOc2ccc(cc2Br)C(=N)N)c(Br)c1 > Thrombin $$$$ CHEMBL331437 SciTegic04131216432D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 21 23 1 0 23 24 2 0 23 25 1 0 15 26 1 0 26 10 1 0 26 27 2 0 8 28 2 0 28 4 1 0 M END > CHEMBL331437 > NC(=N)c1cccc(\C=C/2\CCCC\C(=C\c3cccc(c3)C(=N)N)\C2=O)c1 > Thrombin $$$$ CHEMBL421214 SciTegic04131216432D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 16 1 0 15 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 21 1 0 26 27 2 0 27 13 1 0 23 28 1 0 28 29 2 0 28 30 1 0 9 31 2 0 31 5 1 0 M END > CHEMBL421214 > CC(C)Oc1cccc(NC(=O)c2cc(C3CCOC3)c4cc(ccc4c2)C(=N)N)c1 > Thrombin $$$$ CHEMBL431666 SciTegic04131216432D 34 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 18 16 1 1 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 28 29 1 0 25 30 1 0 30 31 2 0 30 32 1 0 21 33 1 0 33 18 1 0 33 34 2 0 M END > CHEMBL431666 > COc1ccc2ccc(cc2c1)S(=O)(=O)N(C)[C@H]3CCN(Cc4cc(ccc4N)C(=N)N)C3=O > Thrombin $$$$ CHEMBL346117 SciTegic04131216432D 34 36 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 1 17 18 1 0 16 19 1 0 19 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 26 1 0 31 32 2 0 32 23 1 0 7 33 1 0 33 34 2 0 34 4 1 0 M END > CHEMBL346117 > NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)cc1 > Thrombin $$$$ CHEMBL210189 SciTegic04131216432D 39 43 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 18 1 0 23 24 2 0 24 15 1 0 10 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 27 1 0 30 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 33 1 0 8 39 2 0 39 4 1 0 M END > CHEMBL210189 > NC(=N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N4CCC(CC4)C5CCNCC5)c1 > Thrombin $$$$ CHEMBL331648 SciTegic04131216432D 30 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 18 1 0 27 22 1 0 13 28 1 0 28 10 1 0 28 29 2 0 8 30 2 0 30 4 1 0 M END > CHEMBL331648 > NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cccc4ccccc34)C2=O)c1 > Thrombin $$$$ CHEMBL498339 SciTegic04131216432D 36 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 1 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 9 21 1 0 21 22 1 1 21 23 1 0 5 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 31 34 1 0 34 35 2 0 34 36 1 0 M END > CHEMBL498339 > CSCC[C@H](NC(=O)[C@H](NS(=O)(=O)Cc1ccccc1)[C@@H](C)O)C(=O)NCc2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL512118 SciTegic04131216432D 37 39 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 10 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 16 15 1 1 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 22 24 1 0 24 25 2 0 24 26 1 0 16 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 32 36 1 0 36 37 1 0 37 29 1 0 M END > CHEMBL512118 > NCCCNc1cccc(c1)S(=O)(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCC(CCN)CC3 > Thrombin $$$$ CHEMBL382094 SciTegic04131216432D 29 31 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 7 1 1 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 8 1 0 6 13 2 0 13 14 1 0 14 15 2 0 15 4 1 0 14 16 1 0 16 17 1 1 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 24 26 1 0 16 27 1 0 27 28 2 0 27 29 1 0 M END > CHEMBL382094 > CCOc1cc(O[C@H]2CCOC2)cc(c1)[C@@H](Nc3ccc(cc3)C(=N)N)C(=O)O > Thrombin $$$$ CHEMBL119249 SciTegic04131216432D 33 36 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 21 29 1 0 29 30 2 0 30 18 1 0 13 31 1 0 31 10 1 0 31 32 2 0 8 33 2 0 33 4 1 0 M END > CHEMBL119249 > NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)C2=O)c1 > Thrombin $$$$ CHEMBL7656 SciTegic04131216432D 34 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 3 1 0 2 8 1 0 8 9 2 0 8 10 1 0 10 11 1 1 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 18 20 1 0 10 21 1 0 21 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 28 1 0 33 34 2 0 34 25 1 0 M END > CHEMBL7656 > CN(C1CCCC1)C(=O)[C@H](Cc2ccc(cc2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4c3 > Thrombin $$$$ CHEMBL438959 SciTegic04131216432D 50 53 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 6 10 2 0 10 11 1 0 11 12 2 0 12 4 1 0 11 13 1 0 13 14 1 0 13 15 1 0 10 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 20 19 1 1 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 20 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 33 1 0 37 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 42 1 0 45 48 1 0 48 49 2 0 48 50 1 0 M END > CHEMBL438959 > CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCCN(CC3)C(=O)C4CCN(CC4)C(=N)N > Thrombin $$$$ CHEMBL264628 SciTegic04131216432D 42 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 6 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 17 19 1 0 6 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 33 35 2 0 35 29 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 39 41 1 0 39 42 1 0 M END > CHEMBL264628 > COC(=O)CC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cc3)c4cccc(C)c4.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL346857 SciTegic04131216432D 37 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 10 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 29 30 1 0 30 31 2 0 30 32 2 0 30 33 1 0 12 34 1 0 34 35 1 0 34 36 1 0 34 37 1 0 M END > CHEMBL346857 > NC(=N)c1cccc(c1)n2nc(cc2C(=O)Nc3ncc(cn3)c4ccccc4S(=O)(=O)N)C(F)(F)F > Thrombin $$$$ CHEMBL81852 SciTegic04131216432D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 5 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 20 22 1 0 22 23 2 0 22 24 1 0 14 25 2 0 25 2 1 0 25 26 1 0 M END > CHEMBL81852 > Cc1c(F)c(Oc2ccccc2)nc(Oc3cccc(c3)C(=N)N)c1F > Thrombin $$$$ CHEMBL191912 SciTegic04131216432D 43 45 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 7 6 1 1 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 25 28 1 0 28 29 2 0 28 30 1 0 19 31 1 0 31 32 1 0 32 14 1 0 32 33 2 0 33 11 1 0 7 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 34 1 0 40 41 1 0 41 42 2 0 41 43 1 0 M END > CHEMBL191912 > CCOC(=O)C[C@H](NC(=O)c1ccc2N(C)C(=O)C(OCc3ccc(cc3)C(=N)N)Oc2c1)c4ccccc4.CC(=O)O > Thrombin $$$$ CHEMBL1160810 SciTegic04131216432D 44 45 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 19 27 1 0 27 28 1 0 28 16 1 0 15 29 1 0 29 10 1 0 29 30 2 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 34 36 1 0 34 37 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 41 43 1 0 41 44 1 0 M END > CHEMBL1160810 > NC(=N)c1cccc(c1)N2CCCCN(C3CCN(Cc4ccccn4)CC3)C2=O.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL25184 SciTegic04131216432D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 19 1 0 19 20 2 0 20 5 1 0 20 21 1 0 21 3 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 32 35 1 0 35 36 2 0 35 37 1 0 M END > CHEMBL25184 > CCc1nc2ccc(OC3CCN(CC3)C(=N)C)cc2n1Cc4ccc(cc4)c5ccc(cc5)C(=N)N > Thrombin $$$$ CHEMBL346825 SciTegic04131216432D 41 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 9 11 1 0 11 12 2 0 11 13 1 0 4 14 1 0 14 15 2 0 15 2 1 0 14 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 22 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 30 31 1 0 31 32 2 0 31 33 2 0 31 34 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 38 40 1 0 38 41 1 0 M END > CHEMBL346825 > Cc1cn(c2cccc(c2)C(=N)N)c(n1)C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL606850 SciTegic04131216432D 35 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 11 1 0 16 17 2 0 17 8 1 0 14 18 1 0 18 19 2 0 18 20 1 0 6 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 23 1 0 32 27 1 0 5 33 1 0 33 34 2 0 33 35 1 0 M END > CHEMBL606850 > CC(C)C[C@H](N(Cc1ccc2ccc(cc2c1)C(=N)N)C(=O)c3cccc4ccccc34)C(=O)O > Thrombin $$$$ CHEMBL320233 SciTegic04131216432D 38 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 2 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 11 1 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 13 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 33 1 0 31 38 2 0 38 27 1 0 M END > CHEMBL320233 > CCS(=O)(=O)c1occ(c1)c2cc(cc3ccc(cc23)C(=N)N)C(=O)Nc4cccc(OC5CCCC5)c4 > Thrombin $$$$ CHEMBL351298 SciTegic04131216432D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 10 1 0 15 16 2 0 13 17 1 0 17 18 2 0 17 19 2 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 28 22 1 0 28 29 1 0 29 20 1 0 8 30 2 0 30 4 1 0 M END > CHEMBL351298 > NC(=N)c1cccc(CN2CCN(CC2=O)S(=O)(=O)c3cc4ccc(Cl)cc4s3)c1 > Thrombin $$$$ CHEMBL42898 SciTegic04131216432D 50 54 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 15 18 1 0 18 19 2 0 18 20 1 0 21 20 1 1 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 21 1 0 25 29 1 1 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 32 1 0 35 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 43 1 0 7 49 1 0 49 50 2 0 50 4 1 0 M END > CHEMBL42898 > NC(=N)c1ccc(CNC(=O)N2CCN(CC2)C(=O)O[C@@H]3CCC[C@@H](CCC3)OC(=O)N4CCN(CC4)C(=O)CCCC5CCNCC5)cc1 > Thrombin $$$$ CHEMBL495010 SciTegic04131216432D 38 40 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 17 16 1 1 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 17 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 30 1 0 35 36 1 1 36 37 2 0 36 38 1 0 M END > CHEMBL495010 > NCCC(=O)Nc1cccc(c1)S(=O)(=O)N[C@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCCC[C@@H]3C(=O)O > Thrombin $$$$ CHEMBL1201881 SciTegic04131216432D 33 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 3 24 25 1 0 25 26 1 0 26 27 1 0 27 23 1 0 21 28 1 0 28 29 2 0 29 18 1 0 14 30 1 0 30 31 2 0 31 32 1 0 32 12 1 0 32 33 2 0 33 9 1 0 M END > CHEMBL1201881 > CS(=O)(=O)O.NC(=N)c1ccc2cc(OC(=O)c3ccc(NC4=NCCN4)cc3)ccc2c1 > Thrombin $$$$ CHEMBL70400 SciTegic04131216432D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 9 28 2 0 28 4 1 0 M END > CHEMBL70400 > NC(=N)c1ccc(O)c(CCCNC(=O)c2ccc(cc2)c3ccccc3)c1 > Thrombin $$$$ CHEMBL328069 SciTegic04131216432D 46 49 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 15 1 0 13 20 1 0 20 10 1 0 13 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 27 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 36 37 2 0 36 38 2 0 36 39 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL328069 > NC(=N)c1cccc(c1)C2=NOC(Cn3cnnn3)(C2)C(=O)Nc4ccc(cc4)c5ccccc5S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL104995 SciTegic04131216432D 32 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 17 1 0 20 23 1 0 23 24 2 0 23 25 2 0 23 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 26 1 0 16 31 1 0 31 11 1 0 31 32 2 0 M END > CHEMBL104995 > Cl.NC(=N)c1cccc(c1)N2CCCCN(C3CCN(CC3)S(=O)(=O)c4cccs4)C2=O > Thrombin $$$$ CHEMBL1808954 SciTegic04131216432D 40 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 10 1 0 8 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 30 33 1 0 33 34 2 0 33 35 1 0 23 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 39 21 1 0 39 40 2 0 40 18 1 0 M END > CHEMBL1808954 > CCOC(=O)C(=O)N(Cc1cc(F)cc(F)c1)c2ccc3OC(C)(COc4ccc(cc4)C(=N)N)CN(C)c3c2 > Thrombin $$$$ CHEMBL48864 SciTegic04131216432D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 18 20 1 0 20 21 2 0 20 22 1 0 12 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 10 1 0 26 27 1 0 8 28 2 0 28 4 1 0 M END > CHEMBL48864 > NC(=N)c1cccc(Oc2nc(Oc3cccc(c3)C(=N)N)c(Cl)cc2Cl)c1 > Thrombin $$$$ CHEMBL309541 SciTegic04131216432D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 21 26 1 0 26 27 2 0 26 28 1 0 17 29 2 0 29 13 1 0 15 30 1 0 30 31 2 0 30 32 1 0 11 33 2 0 33 7 1 0 M END > CHEMBL309541 > Cn1ccnc1c2cccc(Oc3cc(cc(Oc4cc(ccc4O)C(=N)N)n3)C(=O)O)c2 > Thrombin $$$$ CHEMBL448786 SciTegic04131216432D 52 56 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 15 18 1 0 18 19 2 0 18 20 1 0 21 20 1 1 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 21 1 0 25 29 1 1 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 32 1 0 35 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 47 42 1 0 45 48 1 0 48 49 2 0 48 50 1 0 7 51 1 0 51 52 2 0 52 4 1 0 M END > CHEMBL448786 > NC(=N)c1ccc(CCC(=O)N2CCN(CC2)C(=O)O[C@@H]3CCC[C@@H](CCC3)OC(=O)N4CCN(CC4)C(=O)CCc5ccc(cc5)C(=N)N)cc1 > Thrombin $$$$ CHEMBL303211 SciTegic04131216432D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 26 22 1 0 9 27 2 0 27 4 1 0 M END > CHEMBL303211 > NC(=N)c1ccc(O)c(CCCNC(=O)c2ccc(cc2)c3c[nH]cn3)c1 > Thrombin $$$$ CHEMBL359132 SciTegic04131216432D 35 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 11 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 4 25 1 0 25 26 1 0 26 2 2 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 31 33 1 0 33 34 2 0 33 35 1 0 M END > CHEMBL359132 > Cc1cc(C(=O)Nc2ccc(cc2Cl)c3ccccc3S(=O)(=O)N)n(n1)c4cccc(c4)C(=N)N > Thrombin $$$$ CHEMBL49987 SciTegic04131216432D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 18 1 0 18 7 1 0 18 19 2 0 19 4 1 0 9 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 24 2 0 22 29 2 0 29 30 1 0 30 31 1 0 30 32 2 0 32 20 1 0 32 33 1 0 M END > CHEMBL49987 > NC(=N)c1ccc2[nH]c(c(Cc3ccccc3)c2c1)c4cc(Cc5nn[nH]n5)cc(Br)c4O > Thrombin $$$$ CHEMBL62491 SciTegic04131216432D 20 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 18 20 1 0 M END > CHEMBL62491 > Cc1ccc(O)c(c1)C(=O)Nc2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL79258 SciTegic04131216432D 36 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 18 20 1 0 20 21 2 0 20 22 1 0 12 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 2 0 27 10 1 0 27 28 1 0 8 29 2 0 29 30 1 0 30 31 2 0 31 6 1 0 30 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 34 36 1 0 M END > CHEMBL79258 > CN(C)C(=O)c1cc(Oc2nc(Oc3cccc(c3)C(=N)N)c(F)c(C)c2F)cc(c1)C(=O)N(C)C > Thrombin $$$$ CHEMBL79529 SciTegic04131216432D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 25 26 1 0 22 27 1 0 27 28 2 0 27 29 1 0 18 30 2 0 30 14 1 0 16 31 1 0 31 32 2 0 31 33 1 0 12 34 2 0 34 8 1 0 M END > CHEMBL79529 > Cc1cn(C)c(n1)c2cccc(Oc3cc(cc(Oc4cc(ccc4O)C(=N)N)n3)C(=O)O)c2 > Thrombin $$$$ CHEMBL311608 SciTegic04131216432D 33 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 22 24 1 0 12 25 2 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 2 0 29 10 1 0 29 30 1 0 6 31 1 0 31 32 2 0 31 33 1 0 M END > CHEMBL311608 > COc1ccc(cc1Oc2nc(Oc3cccc(c3)C(=O)N(C)C)c(F)c(C)c2F)C(=N)N > Thrombin $$$$ CHEMBL79344 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 19 21 1 0 21 22 2 0 21 23 1 0 13 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 2 0 28 11 1 0 28 29 1 0 9 30 2 0 30 4 1 0 M END > CHEMBL79344 > CN(C)c1ccc(C)c(Oc2nc(Oc3cccc(c3)C(=N)N)c(F)c(C)c2F)c1 > Thrombin $$$$ CHEMBL366405 SciTegic04131216432D 41 45 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 8 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 22 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 21 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 32 1 0 37 38 2 0 38 29 1 0 35 39 1 0 39 40 2 0 39 41 1 0 M END > CHEMBL366405 > COC(=O)C(C)CN(C1CCN(CC1)C(=N)C)c2ccc3c(c2)nc(C)n3Cc4ccc5ccc(cc5c4)C(=N)N > Thrombin $$$$ CHEMBL47704 SciTegic04131216432D 36 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 1 1 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 31 36 2 0 36 27 1 0 M END > CHEMBL47704 > COC(=O)[C@H](Cc1cccc(c1)C(=N)N)[C@@H](C)NC(=O)c2ccc(cc2)c3cccc(CN(C)C)c3 > Thrombin $$$$ CHEMBL423656 SciTegic04131216432D 34 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 21 26 1 0 26 27 2 0 26 28 1 0 14 29 1 0 29 30 2 0 30 11 1 0 30 31 1 0 31 32 1 0 31 33 1 0 31 34 1 0 M END > CHEMBL423656 > CC(=N)N1CCC(CC1)Oc2ccc(NC\C=C\c3cc(ccc3O)C(=N)N)cc2C(F)(F)F > Thrombin $$$$ CHEMBL153660 SciTegic04131216432D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 20 23 1 0 23 24 2 0 23 25 1 0 15 26 1 0 26 10 1 0 26 27 2 0 8 28 1 0 28 29 2 0 29 5 1 0 M END > CHEMBL153660 > C\N=C(/N)\c1ccc(\C=C\2/CCCC\C(=C/c3ccc(cc3)C(=N)N)\C2=O)cc1 > Thrombin $$$$ CHEMBL424589 SciTegic04131216432D 40 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 14 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 29 31 1 0 31 32 2 0 31 33 1 0 21 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 M END > CHEMBL424589 > CC(=N)N1CCC(CC1)Oc2ccc(cc2C(F)(F)F)N(C\C=C\c3cccc(c3)C(=N)N)C(=O)CCC(=O)O > Thrombin $$$$ CHEMBL349323 SciTegic04131216432D 40 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 10 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 29 30 1 0 30 31 2 0 30 32 2 0 30 33 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 M END > CHEMBL349323 > NC(=N)c1cccc(c1)n2ccnc2C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL329127 SciTegic04131216432D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 18 26 1 0 26 27 1 0 27 15 1 0 14 28 1 0 28 10 1 0 28 29 2 0 M END > CHEMBL329127 > NC(=N)c1cccc(c1)N2CCCN(C3CCN(Cc4ccccc4)CC3)C2=O > Thrombin $$$$ CHEMBL43938 SciTegic04131216432D 52 56 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 1 0 23 22 1 1 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 23 1 0 27 31 1 1 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 47 42 1 0 45 48 1 0 48 49 2 0 48 50 1 0 37 51 1 0 51 52 1 0 52 34 1 0 M END > CHEMBL43938 > NC(=N)c1ccc(cc1)C(=O)NCC2CCN(CC2)C(=O)O[C@@H]3CCC[C@@H](CCC3)OC(=O)N4CCC(CNC(=O)c5ccc(cc5)C(=N)N)CC4 > Thrombin $$$$ CHEMBL492333 SciTegic04131216432D 39 41 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 3 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 19 21 1 0 21 22 2 0 21 23 1 0 13 24 1 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 32 39 2 0 39 28 1 0 M END > CHEMBL492333 > COC(=O)[C@H]1CCCCN1C(=O)[C@@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(NC(=O)CCN)c3 > Thrombin $$$$ CHEMBL295450 SciTegic04131216432D 50 54 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 1 0 23 22 1 1 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 23 1 0 27 31 1 1 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 34 1 0 37 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 45 1 0 M END > CHEMBL295450 > NC(=N)c1ccc(cc1)C(=O)NCC2CCN(CC2)C(=O)O[C@@H]3CCC[C@@H](CCC3)OC(=O)N4CCN(CC4)C(=O)CCCC5CCNCC5 > Thrombin $$$$ CHEMBL20936 SciTegic04131216432D 9 9 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 M END > CHEMBL20936 > NC(=N)c1ccccc1 > Thrombin $$$$ CHEMBL295263 SciTegic04131216432D 35 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 13 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 29 31 1 0 31 32 2 0 31 33 1 0 23 34 2 0 34 10 1 0 8 35 2 0 35 4 1 0 M END > CHEMBL295263 > NC(=N)c1cccc(Oc2ccc(NC(=O)c3ccccc3)c(Oc4cccc(c4)C(=N)N)n2)c1 > Thrombin $$$$ CHEMBL212209 SciTegic04131216432D 47 49 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 6 10 2 0 10 11 1 0 11 12 2 0 12 4 1 0 11 13 1 0 13 14 1 0 13 15 1 0 10 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 20 19 1 1 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 20 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 33 1 0 36 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 2 3 45 46 1 0 45 47 1 0 M END > CHEMBL212209 > CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCN(CC3)C(=O)CCCN=C(N)N > Thrombin $$$$ CHEMBL107955 SciTegic04131216432D 43 45 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 1 0 14 15 1 1 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 20 22 1 0 22 23 2 0 22 24 1 0 14 25 1 0 25 26 1 0 26 27 2 0 26 28 2 0 26 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 35 36 1 0 35 37 1 0 32 38 1 0 38 39 1 0 38 40 1 0 30 41 1 0 41 42 1 0 41 43 1 0 M END > CHEMBL107955 > CCOC(=O)N1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C > Thrombin $$$$ CHEMBL118799 SciTegic04131216432D 32 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 17 16 1 1 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 20 31 1 0 31 17 1 0 31 32 2 0 M END > CHEMBL118799 > CCc1ccc2ccc(cc2c1)S(=O)(=O)N[C@H]3CCN(Cc4cccc(c4)C(=N)N)C3=O > Thrombin $$$$ CHEMBL53478 SciTegic04131216432D 32 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 18 1 0 18 7 1 0 18 19 2 0 19 4 1 0 9 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 20 1 0 26 27 1 0 22 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 28 2 0 M END > CHEMBL53478 > NC(=N)c1ccc2[nH]c(c(Cc3ccccc3)c2c1)c4cc(cc(Br)c4O)c5nn[nH]n5 > Thrombin $$$$ CHEMBL312378 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 19 21 1 0 21 22 2 0 21 23 1 0 13 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 2 0 28 11 1 0 28 29 1 0 9 30 2 0 30 5 1 0 M END > CHEMBL312378 > CN(C)Cc1cccc(Oc2nc(Oc3cccc(c3)C(=N)N)c(F)c(C)c2F)c1 > Thrombin $$$$ CHEMBL72514 SciTegic04131216432D 45 47 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 6 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 17 19 1 0 6 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 35 36 2 0 35 37 2 0 35 38 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 M END > CHEMBL72514 > COC(=O)CC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)C.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL379075 SciTegic04131216432D 45 49 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 17 18 1 1 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 17 28 1 0 28 29 1 0 29 30 2 0 29 31 2 0 29 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 42 1 0 42 37 1 0 42 43 2 0 43 44 1 0 44 35 1 0 44 45 2 0 45 32 1 0 M END > CHEMBL379075 > NC(=N)NCCC(=O)N1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc4cc5ccccc5cc4c3 > Thrombin $$$$ CHEMBL185345 SciTegic04131216432D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 9 18 1 0 18 19 2 0 19 20 1 0 20 7 1 0 20 21 2 0 21 4 1 0 M END > CHEMBL185345 > NC(=N)c1ccc2cc(\C=C\c3ccccc3)ccc2c1 > Thrombin $$$$ CHEMBL383382 SciTegic04131216432D 31 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 8 7 1 1 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 1 11 13 1 0 13 14 1 0 14 8 1 0 6 15 2 0 15 16 1 0 16 17 2 0 17 4 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 23 26 1 0 26 27 2 0 26 28 1 0 18 29 1 0 29 30 2 0 29 31 1 0 M END > CHEMBL383382 > CCOc1cc(O[C@@H]2CC[C@@H](O)CC2)cc(c1)C(Nc3ccc(cc3)C(=N)N)C(=O)O > Thrombin $$$$ CHEMBL328451 SciTegic04131216432D 46 48 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 7 1 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 16 18 1 0 18 19 2 0 18 20 1 0 7 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 27 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 36 37 2 0 36 38 2 0 36 39 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL328451 > CC(C)COCC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL79996 SciTegic04131216432D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 27 1 0 17 33 2 0 33 2 1 0 33 34 1 0 M END > CHEMBL79996 > Cc1c(F)c(Oc2cccc(c2)C(=N)N)nc(Oc3cccc(c3)C(=O)N4CCOCC4)c1F > Thrombin $$$$ CHEMBL441450 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 11 17 2 0 17 7 1 0 5 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 25 27 1 0 27 28 2 0 27 29 1 0 19 30 2 0 30 2 1 0 30 31 1 0 M END > CHEMBL441450 > Cc1c(F)c(Oc2cccc(NS(=O)(=O)C)c2)nc(Oc3cccc(c3)C(=N)N)c1F > Thrombin $$$$ CHEMBL84410 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 11 17 2 0 17 7 1 0 5 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 25 27 1 0 27 28 2 0 27 29 1 0 19 30 2 0 30 2 1 0 30 31 1 0 M END > CHEMBL84410 > Cc1c(F)c(Oc2cccc(OC(F)(F)F)c2)nc(Oc3cccc(c3)C(=N)N)c1F > Thrombin $$$$ CHEMBL291101 SciTegic04131216432D 36 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 8 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 22 25 1 0 25 26 2 0 25 27 1 0 17 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 36 30 1 0 M END > CHEMBL291101 > COc1ccc2cc(ccc2c1)S(=O)(=O)NN(Cc3ccc(cc3)C(=N)N)C(=O)N4CCC(C)CC4 > Thrombin $$$$ CHEMBL1809254 SciTegic04131216432D 34 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 1 0 2 14 1 0 14 15 2 0 14 16 1 0 16 17 1 1 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 16 24 1 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 M END > CHEMBL1809254 > C[C@H](NCc1ccc(cc1)C(=N)N)C(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc2ccccc2 > Thrombin $$$$ CHEMBL172378 SciTegic04131216432D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 24 1 0 29 30 2 0 30 21 1 0 27 31 1 0 31 32 2 0 31 33 1 0 M END > CHEMBL172378 > CC(=N)N1CCC(CC1)Oc2ccc3c(c2)ncn3Cc4ccc5ccc(cc5c4)C(=N)N > Thrombin $$$$ CHEMBL43264 SciTegic04131216432D 38 41 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 1 1 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 16 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 30 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 33 1 0 M END > CHEMBL43264 > COC(=O)[C@H](Cc1cccc(c1)C(=N)N)[C@@H](Cc2ccccc2)NC(=O)c3ccc(cc3)c4ccccc4 > Thrombin $$$$ CHEMBL367725 SciTegic04131216432D 38 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 16 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 27 1 0 32 33 2 0 33 24 1 0 30 34 1 0 34 35 2 0 34 36 1 0 22 37 1 0 37 14 1 0 37 38 2 0 38 11 1 0 M END > CHEMBL367725 > CC(=N)N1CCC(CC1)Oc2ccc3nc(CCC(=O)N)n(Cc4ccc5ccc(cc5c4)C(=N)N)c3c2 > Thrombin $$$$ CHEMBL1215083 SciTegic04131216432D 46 47 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 7 1 1 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 8 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 22 1 0 26 27 1 1 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 34 37 1 0 37 38 2 0 37 39 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL1215083 > NC(=N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(=N)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL184844 SciTegic04131216432D 29 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 8 1 0 10 14 1 0 14 15 1 0 15 16 1 0 16 14 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 20 1 0 25 26 2 0 26 17 1 0 22 27 1 0 27 28 2 0 27 29 1 0 M END > CHEMBL184844 > CC(C)C1=NCCc2cc(ccc12)C3CC3c4ccc5cc(ccc5c4)C(=N)N > Thrombin $$$$ CHEMBL92345 SciTegic04131216432D 30 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 21 1 0 26 27 2 0 27 18 1 0 13 28 1 0 28 10 1 0 28 29 2 0 8 30 2 0 30 4 1 0 M END > CHEMBL92345 > NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4cnccc4c3)C2=O)c1 > Thrombin $$$$ CHEMBL325022 SciTegic04131216432D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 21 23 1 0 23 24 2 0 23 25 1 0 15 26 1 0 26 10 1 0 26 27 2 0 8 28 2 0 28 4 1 0 M END > CHEMBL325022 > NC(=N)c1cccc(\C=C/2\CCCC\C(=C/c3cccc(c3)C(=N)N)\C2=O)c1 > Thrombin $$$$ CHEMBL25673 SciTegic04131216432D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 14 28 1 0 28 29 2 0 29 11 1 0 M END > CHEMBL25673 > CC(=N)N1CCC(CC1)Oc2ccc(NC\C=C\c3cccc(c3)C(=N)N)cc2 > Thrombin $$$$ CHEMBL316334 SciTegic04131216432D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 5 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 13 1 0 19 20 1 0 15 21 1 0 21 22 2 0 21 23 1 0 M CHG 2 21 1 23 -1 M END > CHEMBL316334 > NC(=N)c1ccc2[nH]c(cc2c1)c3cc(cc(Br)c3O)[N+](=O)[O-] > Thrombin $$$$ CHEMBL24433 SciTegic04131216432D 34 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 21 26 1 0 26 27 2 0 26 28 1 0 14 29 1 0 29 30 2 0 30 11 1 0 30 31 1 0 31 32 1 0 31 33 1 0 31 34 1 0 M END > CHEMBL24433 > NC(=O)N1CCC(CC1)Oc2ccc(NC\C=C\c3cc(ccc3O)C(=N)N)cc2C(F)(F)F > Thrombin $$$$ CHEMBL328721 SciTegic04131216432D 29 32 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 25 26 1 0 26 18 1 0 13 27 1 0 27 10 1 0 27 28 2 0 8 29 2 0 29 4 1 0 M END > CHEMBL328721 > NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4cccnc4s3)C2=O)c1 > Thrombin $$$$ CHEMBL330572 SciTegic04131216432D 30 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 15 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 26 27 1 0 27 19 1 0 14 28 1 0 28 11 1 0 28 29 2 0 9 30 2 0 30 4 1 0 M END > CHEMBL330572 > NC(=N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1 > Thrombin $$$$ CHEMBL93431 SciTegic04131216432D 32 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 17 16 1 1 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 20 31 1 0 31 17 1 0 31 32 2 0 M END > CHEMBL93431 > COc1ccc2ccc(cc2n1)S(=O)(=O)N[C@H]3CCN(Cc4cccc(c4)C(=N)N)C3=O > Thrombin $$$$ CHEMBL92251 SciTegic04131216432D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 19 13 1 0 19 20 1 0 18 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 M END > CHEMBL92251 > NC(=N)c1ccc2[nH]c(nc2c1)c3cc(Cl)cc(c3O)c4ccccc4 > Thrombin $$$$ CHEMBL327789 SciTegic04131216432D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 5 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 17 20 1 0 20 21 2 0 20 22 1 0 M CHG 2 20 1 22 -1 M END > CHEMBL327789 > NC(=N)c1ccc2[nH]c(nc2c1)c3cccc(c3O)[N+](=O)[O-] > Thrombin $$$$ CHEMBL27228 SciTegic04131216432D 33 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 5 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 10 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 20 1 0 23 26 1 0 26 27 2 0 26 28 1 0 18 29 1 0 29 30 2 0 30 15 1 0 29 31 1 0 31 32 2 0 31 33 1 0 M CHG 2 31 1 33 -1 M END > CHEMBL27228 > C\C(=C/c1cccc(c1)C(=N)N)\CNc2ccc(OC3CCN(CC3)C(=N)C)c(c2)[N+](=O)[O-] > Thrombin $$$$ CHEMBL195314 SciTegic04131216432D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 15 1 0 12 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 22 1 0 31 26 1 0 10 32 2 0 32 33 1 0 33 7 1 0 33 34 2 0 34 4 1 0 M END > CHEMBL195314 > NC(=N)c1ccc2ccc(CN(CCc3c[nH]cn3)C(=O)c4cccc5ccccc45)cc2c1 > Thrombin $$$$ CHEMBL126707 SciTegic04131216432D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 5 2 0 9 10 1 0 10 11 2 0 11 3 1 0 11 12 1 0 12 13 2 0 12 14 1 0 7 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 M END > CHEMBL126707 > COc1cc2[nH]c(cc2cc1C(=N)N)c3cccc(c3O)c4ccccc4 > Thrombin $$$$ CHEMBL62370 SciTegic04131216432D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 17 25 2 0 25 13 1 0 25 26 1 0 M END > CHEMBL62370 > NC(=N)c1ccc2[nH]c(nc2c1)c3cccc(Oc4ccccc4)c3O > Thrombin $$$$ CHEMBL139432 SciTegic04131216432D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 21 1 0 29 24 1 0 27 30 1 0 30 31 2 0 30 32 1 0 16 33 1 0 33 34 2 0 34 13 1 0 M END > CHEMBL139432 > CN(C)S(=O)(=O)c1ccccc1c2ccc(NC(=O)Cc3c[nH]c4ccc(cc34)C(=N)N)cc2 > Thrombin $$$$ CHEMBL122151 SciTegic04131216432D 32 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 2 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 23 31 1 0 31 32 2 0 32 20 1 0 M END > CHEMBL122151 > CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc(Cc3ccccc3)cc2 > Thrombin $$$$ CHEMBL44586 SciTegic04131216432D 33 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 1 1 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 32 33 1 0 M CHG 1 32 1 M END > CHEMBL44586 > COC(=O)[C@H](Cc1cccc(c1)C(=N)N)[C@@H](C)NC(=O)c2ccc(cc2)c3cccc[n+]3C > Thrombin $$$$ CHEMBL45785 SciTegic04131216432D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 20 22 1 0 22 23 2 0 22 24 1 0 14 25 2 0 25 10 1 0 8 26 2 0 26 4 1 0 M END > CHEMBL45785 > NC(=N)c1cccc(Oc2cncc(Oc3cccc(n3)C(=N)N)n2)c1 > Thrombin $$$$ CHEMBL283555 SciTegic04131216432D 34 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 7 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 3 14 15 1 0 15 16 2 3 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 28 29 1 0 26 30 1 0 30 31 2 0 30 32 1 0 17 33 1 0 33 13 1 0 33 34 2 0 M END > CHEMBL283555 > COc1cccc(c1)S(=O)(=O)NC2=CC=CN(CC(=O)NCc3ccc(cc3Cl)C(=N)N)C2=O > Thrombin $$$$ CHEMBL310373 SciTegic04131216432D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 21 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 23 1 0 15 28 2 0 28 11 1 0 13 29 1 0 29 30 2 0 29 31 1 0 9 32 2 0 32 4 1 0 M END > CHEMBL310373 > NC(=N)c1ccc(O)c(Oc2cc(cc(Oc3cccc(c3)n4ccnc4)n2)C(=O)O)c1 > Thrombin $$$$ CHEMBL347307 SciTegic04131216432D 35 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 11 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 4 25 1 0 25 26 1 0 26 2 2 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 31 33 1 0 33 34 2 0 33 35 1 0 M END > CHEMBL347307 > Cc1cc(C(=O)Nc2ccc(cc2F)c3ccccc3S(=O)(=O)N)n(n1)c4cccc(c4)C(=N)N > Thrombin $$$$ CHEMBL155632 SciTegic04131216432D 30 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 2 0 19 21 1 0 10 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 M END > CHEMBL155632 > COC(=O)CNC(=O)CC(CCc1ccc(cc1)C(=N)N)c2cccc(c2)C(=N)N > Thrombin $$$$ CHEMBL355378 SciTegic04131216432D 35 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 18 19 1 0 19 20 2 0 19 21 2 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 25 1 0 30 31 2 0 31 22 1 0 17 32 1 0 32 12 1 0 32 33 2 0 7 34 1 0 34 35 2 0 35 4 1 0 M END > CHEMBL355378 > NC(=N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)cc1 > Thrombin $$$$ CHEMBL183384 SciTegic04131216432D 45 49 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 11 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 25 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 28 1 0 36 31 1 0 10 37 1 0 37 7 1 0 37 38 2 0 38 4 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 M END > CHEMBL183384 > NC(=N)c1ccc2scc(C(Cc3ccccc3)C(=O)Nc4ccc(cc4)n5cnc6ccccc56)c2c1.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL159162 SciTegic04131216432D 35 36 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 7 6 1 1 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 7 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 30 33 1 0 33 34 2 0 33 35 1 0 M END > CHEMBL159162 > COC(=O)OC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL307446 SciTegic04131216432D 40 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 15 1 0 21 22 1 0 22 13 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 28 30 1 0 30 31 2 0 30 32 1 0 8 33 2 0 33 4 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 M END > CHEMBL307446 > NC(=N)c1cccc(CNC(=O)c2cc3c(O)cccc3n2Cc4cccc(c4)C(=N)N)c1.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL415741 SciTegic04131216432D 32 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 1 17 18 1 0 16 19 1 0 19 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 7 31 1 0 31 32 2 0 32 4 1 0 M END > CHEMBL415741 > NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)CCc2ccccc2)cc1 > Thrombin $$$$ CHEMBL94761 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 6 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 6 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 27 29 1 0 29 30 2 0 29 31 1 0 M END > CHEMBL94761 > COC(=O)CC1(CC(=NO1)c2ccc(cc2)C(=N)N)C(=O)Nc3cccc(c3)C(=N)N > Thrombin $$$$ CHEMBL347931 SciTegic04131216432D 44 46 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 23 24 2 0 23 25 2 0 23 26 1 0 7 27 1 0 27 28 1 0 28 5 2 0 27 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 33 35 1 0 35 36 2 0 35 37 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 41 43 1 0 41 44 1 0 M END > CHEMBL347931 > CCCCc1cc(C(=O)Nc2ccc(cc2)c3ccccc3S(=O)(=O)N)n(n1)c4cccc(c4)C(=N)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL79447 SciTegic04131216432D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 13 1 0 5 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 20 31 2 0 31 2 1 0 31 32 1 0 M END > CHEMBL79447 > Cc1c(F)c(Oc2cccc(c2)N3CCOCC3)nc(Oc4cccc(c4)C(=N)N)c1F > Thrombin $$$$ CHEMBL84379 SciTegic04131216432D 33 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 22 24 1 0 24 25 2 0 24 26 1 0 16 27 2 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 2 0 31 14 1 0 31 32 1 0 12 33 2 0 33 8 1 0 M END > CHEMBL84379 > CN(C)C(=O)CCc1cccc(Oc2nc(Oc3cccc(c3)C(=N)N)c(F)c(C)c2F)c1 > Thrombin $$$$ CHEMBL83779 SciTegic04131216432D 34 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 21 23 1 0 23 24 2 0 23 25 1 0 15 26 2 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 2 0 30 13 1 0 30 31 1 0 9 32 1 0 32 33 1 0 32 34 1 0 M END > CHEMBL83779 > CCOC(=O)c1ccc(cc1Oc2nc(Oc3cccc(c3)C(=N)N)c(F)c(C)c2F)N(C)C > Thrombin $$$$ CHEMBL81301 SciTegic04131216432D 33 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 22 24 1 0 24 25 2 0 24 26 1 0 16 27 2 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 2 0 31 14 1 0 31 32 1 0 12 33 2 0 33 6 1 0 M END > CHEMBL81301 > CN(C)C(=O)c1cc(O)c(O)c(Oc2nc(Oc3cccc(c3)C(=N)N)c(F)c(C)c2F)c1 > Thrombin $$$$ CHEMBL177136 SciTegic04131216432D 40 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 1 0 4 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 18 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 17 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 28 1 0 33 34 2 0 34 25 1 0 31 35 1 0 35 36 2 0 35 37 1 0 2 38 1 0 38 39 2 0 38 40 1 0 M END > CHEMBL177136 > CC(CN(C1CCN(CC1)C(=N)C)c2ccc3c(c2)nc(C)n3Cc4ccc5ccc(cc5c4)C(=N)N)C(=O)O > Thrombin $$$$ CHEMBL468464 SciTegic04131216432D 40 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 32 35 1 0 35 36 2 0 35 37 1 0 25 38 1 0 38 39 1 0 39 21 1 0 39 40 2 0 40 18 1 0 M END > CHEMBL468464 > CCOC(=O)CCC(=O)N(Cc1ccccn1)c2ccc3N(C)CC(C)(COc4ccc(cc4)C(=N)N)Oc3c2 > Thrombin $$$$ CHEMBL55139 SciTegic04131216432D 34 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 13 1 0 7 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 29 1 0 14 34 2 0 34 4 1 0 M END > CHEMBL55139 > NC(=N)c1ccc(CC(=O)C(=O)O)c(OCCNC(=O)c2ccc(cc2)C(=O)N3CCCC3)c1 > Thrombin $$$$ CHEMBL55770 SciTegic04131216432D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 23 1 0 8 28 2 0 28 4 1 0 M END > CHEMBL55770 > NC(=N)c1cccc(OCCNC(=O)c2ccc(cc2)C(=O)N3CCCC3)c1 > Thrombin $$$$ CHEMBL597201 SciTegic04131216432D 29 30 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 13 11 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 13 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 8 28 1 0 28 29 2 0 29 5 1 0 M END > CHEMBL597201 > Cl.NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCc3ccccc3)cc1 > Thrombin $$$$ CHEMBL598849 SciTegic04131216432D 30 30 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 4 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 13 1 0 17 18 1 1 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 25 28 1 0 28 29 2 0 28 30 1 0 M END > CHEMBL598849 > Cl.Cl.N[C@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(=N)N > Thrombin $$$$ CHEMBL597810 SciTegic04131216432D 27 28 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 13 11 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 13 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 21 1 0 8 26 1 0 26 27 2 0 27 5 1 0 M END > CHEMBL597810 > Cl.NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC3CCCC3)cc1 > Thrombin $$$$ CHEMBL173612 SciTegic04131216432D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 18 26 1 0 26 27 1 0 27 15 1 0 8 28 2 0 28 4 1 0 M END > CHEMBL173612 > NC(=N)c1ccc2c(cnn2CC(=O)N3CCC(Cc4ccccc4)CC3)c1 > Thrombin $$$$ CHEMBL62492 SciTegic04131216432D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 17 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 15 1 0 24 25 1 0 25 13 1 0 M END > CHEMBL62492 > CC(C)COc1cccc(c1O)c2nc3cc(C(=N)N)c(Cl)cc3[nH]2 > Thrombin $$$$ CHEMBL45000 SciTegic04131216432D 32 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 1 1 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 M END > CHEMBL45000 > COC(=O)[C@H](Cc1cccc(c1)C(=N)N)[C@@H](C)NC(=O)c2ccc(cc2)c3ccccc3 > Thrombin $$$$ CHEMBL44113 SciTegic04131216432D 31 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 1 1 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 31 27 1 0 M END > CHEMBL44113 > COC(=O)[C@H](Cc1cccc(c1)C(=N)N)[C@@H](C)NC(=O)c2ccc(cc2)c3c[nH]cn3 > Thrombin $$$$ CHEMBL331847 SciTegic04131216432D 40 43 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 12 10 1 1 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 1 20 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 19 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 25 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 32 1 0 7 38 1 0 38 39 2 0 39 4 1 0 39 40 1 0 M END > CHEMBL331847 > NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(=O)(=O)N)C(c3ccccc3)c4ccccc4)cc1F > Thrombin $$$$ CHEMBL110536 SciTegic04131216432D 47 52 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 28 1 0 31 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 38 1 0 43 44 1 0 44 36 2 0 41 45 1 0 45 46 2 0 45 47 1 0 M END > CHEMBL110536 > NC(=N)c1ccc2oc(cc2c1)C(=O)N3CCN(CC3)C(=O)CCCC(=O)N4CCN(CC4)C(=O)c5oc6ccc(cc6c5)C(=N)N > Thrombin $$$$ CHEMBL48199 SciTegic04131216432D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 13 24 2 0 24 9 1 0 7 25 1 0 25 26 2 0 26 4 1 0 M END > CHEMBL48199 > NC(=N)c1ccc(Oc2cccc(Oc3ccc(cc3)C(=N)N)c2)cc1 > Thrombin $$$$ CHEMBL199277 SciTegic04131216432D 34 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 6 18 2 0 18 19 1 0 19 20 2 0 20 4 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 2 0 29 31 1 0 21 32 1 0 32 33 2 0 32 34 1 0 M END > CHEMBL199277 > CCOc1cc(OC2CCN(CC2)S(=O)(=O)C)cc(c1)C(Nc3ccc(cc3)C(=N)N)C(=O)O > Thrombin $$$$ CHEMBL506240 SciTegic04131216432D 41 42 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 1 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 17 19 1 0 5 20 1 0 20 21 2 0 20 22 1 0 23 22 1 1 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 23 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 33 1 0 36 39 1 0 39 40 2 0 39 41 1 0 M END > CHEMBL506240 > CC[C@H](C)[C@H](NS(=O)(=O)Cc1cccc(c1)C(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCc2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL310760 SciTegic04131216432D 54 58 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 13 1 0 16 19 1 0 19 20 2 0 19 21 1 0 22 21 1 1 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 22 1 0 26 30 1 1 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 33 1 0 36 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 47 48 1 0 48 49 2 0 49 44 1 0 47 50 1 0 50 51 2 0 50 52 1 0 7 53 1 0 53 54 2 0 54 4 1 0 M END > CHEMBL310760 > NC(=N)c1ccc(CCNC(=O)N2CCN(CC2)C(=O)O[C@@H]3CCC[C@@H](CCC3)OC(=O)N4CCN(CC4)C(=O)NCCc5ccc(cc5)C(=N)N)cc1 > Thrombin $$$$ CHEMBL71578 SciTegic04131216432D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 9 28 2 0 28 4 1 0 M END > CHEMBL71578 > NC(=N)c1ccc(O)c(\C=C\CNC(=O)c2ccc(cc2)c3ccccc3)c1 > Thrombin $$$$ CHEMBL553840 SciTegic04131216432D 32 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 21 29 1 0 29 30 1 0 30 18 1 0 17 31 1 0 31 12 1 0 31 32 2 0 M END > CHEMBL553840 > Cl.Cl.NC(=N)c1cccc(c1)N2CCCCN(C3CCN(Cc4ccccc4)CC3)C2=O > Thrombin $$$$ CHEMBL19619 SciTegic04131216432D 34 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 5 17 1 0 17 18 2 0 17 19 1 0 19 2 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 29 31 1 0 28 32 1 0 32 33 1 0 32 34 2 0 34 25 1 0 M END > CHEMBL19619 > CC1=CC=C(NS(=O)(=O)Cc2ccccc2)C(=O)N1CC(=O)NCc3ccc(C(=N)N)c(F)c3 > Thrombin $$$$ CHEMBL299009 SciTegic04131216432D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 18 1 0 18 7 1 0 18 19 2 0 19 4 1 0 9 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 22 28 2 0 28 29 1 0 29 30 1 0 29 31 2 0 31 20 1 0 31 32 1 0 M END > CHEMBL299009 > NC(=N)c1ccc2[nH]c(c(Cc3ccccc3)c2c1)c4cc(CCC(=O)O)cc(Br)c4O > Thrombin $$$$ CHEMBL536274 SciTegic04131216432D 38 40 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 1 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 7 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 27 30 1 0 30 31 2 0 30 32 1 0 22 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 21 1 0 37 38 2 0 38 18 1 0 M END > CHEMBL536274 > Cl.CCOC(=O)[C@H](Cc1ccccc1)C(=O)Nc2ccc3N(Cc4ccc(cc4)C(=N)N)C(=O)COc3c2 > Thrombin $$$$ CHEMBL362600 SciTegic04131216432D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 9 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 19 27 1 0 27 7 1 0 27 28 2 0 28 4 1 0 M END > CHEMBL362600 > NC(=N)c1ccc2cc(\C=C\c3ccccc3)cc(Nc4ncccn4)c2c1 > Thrombin $$$$ CHEMBL1159693 SciTegic04131216432D 45 47 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 6 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 5 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 21 1 0 25 26 1 1 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 33 36 1 0 36 37 2 0 36 38 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 M END > CHEMBL1159693 > CC(=O)N[C@H](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[C@H]3C(=O)NCc4ccc(cc4)C(=N)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL332189 SciTegic04131216432D 41 45 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 2 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 19 24 1 0 24 25 2 0 24 26 1 0 15 27 2 0 27 28 1 0 27 29 1 0 29 30 1 0 31 30 1 1 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 31 1 0 34 36 1 1 36 37 2 0 36 38 1 0 29 39 2 0 39 13 1 0 39 40 1 0 11 41 2 0 41 7 1 0 M END > CHEMBL332189 > CN1CCN=C1c2cccc(Oc3nc(Oc4cc(ccc4O)C(=N)N)c(F)c(O[C@H]5CN[C@@H](C5)C(=O)O)c3F)c2 > Thrombin $$$$ CHEMBL198533 SciTegic04131216432D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 17 1 0 15 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 24 27 2 0 27 13 1 0 7 28 1 0 28 29 2 0 29 4 1 0 M END > CHEMBL198533 > NC(=N)c1ccc(NC(C(=O)O)c2cc(OC3CCOCC3)cc(C=C)c2)cc1 > Thrombin $$$$ CHEMBL333678 SciTegic04131216432D 33 36 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 18 16 1 1 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 27 29 1 0 29 30 2 0 29 31 1 0 21 32 1 0 32 18 1 0 32 33 2 0 M END > CHEMBL333678 > COc1ccc2ccc(cc2c1)S(=O)(=O)N(C)[C@H]3CCN(Cc4cccc(c4)C(=N)N)C3=O > Thrombin $$$$ CHEMBL118156 SciTegic04131216432D 39 43 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 24 16 1 1 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 33 35 1 0 35 36 2 0 35 37 1 0 27 38 1 0 38 24 1 0 38 39 2 0 M END > CHEMBL118156 > COc1ccc2ccc(cc2c1)S(=O)(=O)N(Cc3ccccn3)[C@H]4CCN(Cc5cccc(c5)C(=N)N)C4=O > Thrombin $$$$ CHEMBL419049 SciTegic04131216432D 36 39 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 21 16 1 1 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 30 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 21 1 0 35 36 2 0 M END > CHEMBL419049 > COc1ccc2ccc(cc2c1)S(=O)(=O)N(CC(=O)N)[C@H]3CCN(Cc4cccc(c4)C(=N)N)C3=O > Thrombin $$$$ CHEMBL1160792 SciTegic04131216432D 47 48 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 15 32 1 0 32 10 1 0 32 33 2 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 44 46 1 0 44 47 1 0 M END > CHEMBL1160792 > NC(=N)c1cccc(c1)N2CCCCN(C3CCN(CC3)S(=O)(=O)Cc4ccccn4)C2=O.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL160115 SciTegic04131216432D 36 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 12 14 1 0 14 15 2 0 14 16 1 0 7 17 1 0 17 4 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 32 33 1 0 33 34 2 0 33 35 2 0 33 36 1 0 M END > CHEMBL160115 > COCc1onc(c2cccc(c2)C(=N)N)c1C(=O)Nc3ccc(cn3)c4ccccc4S(=O)(=O)N > Thrombin $$$$ CHEMBL25073 SciTegic04131216432D 38 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 5 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 7 18 2 0 18 19 1 0 19 20 2 0 20 5 1 0 20 21 1 0 21 3 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 26 1 0 31 32 2 0 32 23 1 0 29 33 1 0 33 34 2 0 33 35 1 0 6 36 1 0 36 37 2 0 36 38 1 0 M CHG 2 36 1 38 -1 M END > CHEMBL25073 > CCc1nc2c(c(OC3CCN(CC3)C(=N)C)ccc2n1Cc4ccc5ccc(cc5c4)C(=N)N)[N+](=O)[O-] > Thrombin $$$$ CHEMBL513670 SciTegic04131216432D 40 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 32 35 1 0 35 36 2 0 35 37 1 0 25 38 1 0 38 39 1 0 39 21 1 0 39 40 2 0 40 18 1 0 M END > CHEMBL513670 > CCOC(=O)CCC(=O)N(Cc1ccccc1)c2ccc3N(C)CC(C)(COc4ccc(cc4)C(=N)N)Oc3c2 > Thrombin $$$$ CHEMBL457392 SciTegic04131216432D 26 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 1 0 21 23 1 0 6 24 1 0 24 25 2 0 24 26 1 0 M END > CHEMBL457392 > COc1ccc(cc1S(=O)(=O)NCCc2ccc(cc2)C(C)C)C(=N)N > Thrombin $$$$ CHEMBL462037 SciTegic04131216432D 37 40 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 1 0 5 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 2 1 0 23 18 1 0 20 24 1 0 24 25 2 0 24 26 1 0 27 26 1 1 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 27 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 32 1 0 M END > CHEMBL462037 > CN1C(=O)C(OCc2ccc(cc2)C(=N)N)Oc3cc(ccc13)C(=O)N[C@@H](CC(=O)O)c4ccccc4 > Thrombin $$$$ CHEMBL494513 SciTegic04131216432D 39 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 6 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 29 32 1 0 32 33 2 0 32 34 1 0 22 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 20 1 0 38 39 2 0 39 17 1 0 M END > CHEMBL494513 > CCOC(=O)C(Cc1ccccc1)C(=O)Nc2ccc3OC(C)(COc4ccc(cc4)C(=N)N)CN(C)c3c2 > Thrombin $$$$ CHEMBL463179 SciTegic04131216432D 38 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 3 1 0 3 4 2 0 3 5 2 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 2 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 27 28 1 0 24 29 1 0 29 30 2 0 29 31 1 0 15 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 32 38 2 0 38 12 1 0 M END > CHEMBL463179 > Cl.CS(=O)(=O)c1ccccc1c2ccc(CCNS(=O)(=O)c3cc(ccc3O)C(=N)N)c(OCC(=O)O)c2 > Thrombin $$$$ CHEMBL292235 SciTegic04131216432D 37 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 2 0 32 34 1 0 25 35 1 0 35 36 2 0 35 37 1 0 M END > CHEMBL292235 > CC(=N)N1CCC(CC1)Oc2ccc(cc2)C(=O)NCCOc3cc(ccc3CC(=O)C(=O)O)C(=N)N > Thrombin $$$$ CHEMBL371051 SciTegic04131216432D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 2 0 20 11 1 0 17 21 1 0 21 22 2 0 21 23 1 0 9 24 1 0 24 25 2 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 26 1 0 35 30 1 0 5 36 1 0 36 37 1 0 37 2 1 0 M END > CHEMBL371051 > CN1CCN(CCCN(Cc2ccc3ccc(cc3c2)C(=N)N)C(=O)c4cccc5ccccc45)CC1 > Thrombin $$$$ CHEMBL122148 SciTegic04131216432D 29 31 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 2 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 23 1 0 28 29 2 0 29 20 1 0 M END > CHEMBL122148 > C[C@@H](NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc3ccccc3c2 > Thrombin $$$$ CHEMBL62378 SciTegic04131216432D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 15 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 13 1 0 22 23 1 0 23 11 1 0 M END > CHEMBL62378 > CCOc1cccc(c1O)c2nc3cc(C(=N)N)c(Cl)cc3[nH]2 > Thrombin $$$$ CHEMBL493116 SciTegic04131216432D 38 40 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 17 16 1 1 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 17 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 30 1 0 33 36 1 0 36 37 2 0 36 38 1 0 M END > CHEMBL493116 > NCCC(=O)Nc1cccc(c1)S(=O)(=O)N[C@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCC(CC3)C(=O)N > Thrombin $$$$ CHEMBL443990 SciTegic04131216432D 43 45 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 17 18 1 1 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 17 28 1 0 28 29 1 0 29 30 2 0 29 31 2 0 29 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 36 43 2 0 43 32 1 0 M END > CHEMBL443990 > CNC(=O)CCC(=O)N1CCN(CC1)C(=O)[C@@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(NC(=O)CCN)c3 > Thrombin $$$$ CHEMBL444411 SciTegic04131216432D 42 44 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 1 0 16 17 1 1 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 22 24 1 0 24 25 2 0 24 26 1 0 16 27 1 0 27 28 1 0 28 29 2 0 28 30 2 0 28 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 35 42 2 0 42 31 1 0 M END > CHEMBL444411 > CNC(=O)CCCC1CCN(CC1)C(=O)[C@@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(NC(=O)CCN)c3 > Thrombin $$$$ CHEMBL263784 SciTegic04131216432D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 15 18 1 0 18 19 2 0 18 20 1 0 10 21 1 0 21 22 2 0 22 7 1 0 22 23 1 0 23 5 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 28 1 0 33 34 2 0 34 25 1 0 31 35 1 0 35 36 2 0 35 37 1 0 M END > CHEMBL263784 > COC(=O)c1cc2ccc(OC3CCN(CC3)C(=N)C)cc2n1Cc4ccc5ccc(cc5c4)C(=N)N > Thrombin $$$$ CHEMBL174995 SciTegic04131216432D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 23 1 0 28 29 2 0 29 20 1 0 26 30 1 0 30 31 2 0 30 32 1 0 18 33 1 0 33 11 1 0 33 34 2 0 34 8 1 0 M END > CHEMBL174995 > CN(C)C(=O)COc1ccc2c3ccccc3n(Cc4ccc5ccc(cc5c4)C(=N)N)c2c1 > Thrombin $$$$ CHEMBL163586 SciTegic04131216432D 31 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 10 12 1 0 13 12 1 1 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 13 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 M END > CHEMBL163586 > NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)NCCCc2ccccc2)c3ccccc3 > Thrombin $$$$ CHEMBL62490 SciTegic04131216432D 20 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 11 1 0 17 18 1 0 7 19 1 0 19 20 2 0 20 4 1 0 M END > CHEMBL62490 > NC(=N)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1 > Thrombin $$$$ CHEMBL184896 SciTegic04131216432D 46 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 22 1 0 30 25 1 0 11 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 32 1 0 10 38 1 0 38 7 1 0 38 39 2 0 39 4 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL184896 > NC(=N)c1ccc2scc(C(CC(=O)Nc3ccc(cc3)n4cnc5ccccc45)Cc6ccccc6)c2c1.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL352009 SciTegic04131216432D 32 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 1 17 18 1 0 16 19 1 0 19 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 7 31 1 0 31 32 2 0 32 4 1 0 M END > CHEMBL352009 > NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)\C=C\c2ccccc2)cc1 > Thrombin $$$$ CHEMBL156858 SciTegic04131216432D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 20 1 0 25 26 2 0 26 17 1 0 7 27 1 0 27 28 2 0 28 4 1 0 M END > CHEMBL156858 > NC(=N)c1ccc(CNC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)cc1 > Thrombin $$$$ CHEMBL292977 SciTegic04131216432D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 22 2 0 22 13 1 0 22 23 1 0 23 24 2 0 24 11 1 0 24 25 1 0 7 26 1 0 26 27 2 0 27 4 1 0 M END > CHEMBL292977 > NC(=N)c1ccc(NC(=O)c2cc3cc4ccccc4cc3cc2O)cc1 > Thrombin $$$$ CHEMBL118906 SciTegic04131216432D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 18 1 0 23 24 2 0 24 15 1 0 12 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 10 1 0 30 25 1 0 8 31 2 0 31 4 1 0 M END > CHEMBL118906 > NC(=N)c1cccc(Cn2cc(CCc3ccc4ccccc4c3)c5ccccc25)c1 > Thrombin $$$$ CHEMBL122599 SciTegic04131216432D 34 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 2 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 30 32 2 0 32 26 1 0 23 33 1 0 33 34 2 0 34 20 1 0 M END > CHEMBL122599 > CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc(OCc3cccc(Cl)c3)cc2 > Thrombin $$$$ CHEMBL303367 SciTegic04131216432D 20 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 11 1 0 17 18 1 0 7 19 1 0 19 20 2 0 20 4 1 0 M END > CHEMBL303367 > NC(=N)c1ccc(NC(=O)c2cccc(Cl)c2O)cc1 > Thrombin $$$$ CHEMBL93796 SciTegic04131216432D 30 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 21 1 0 26 27 2 0 27 18 1 0 13 28 1 0 28 10 1 0 28 29 2 0 8 30 2 0 30 4 1 0 M END > CHEMBL93796 > NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)c1 > Thrombin $$$$ CHEMBL122863 SciTegic04131216432D 29 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 2 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 23 28 1 0 28 29 2 0 29 20 1 0 M END > CHEMBL122863 > CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc(NC(=O)C)cc2 > Thrombin $$$$ CHEMBL308400 SciTegic04131216432D 32 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 27 28 1 0 28 29 2 0 28 30 2 0 28 31 1 0 9 32 2 0 32 4 1 0 M END > CHEMBL308400 > NC(=N)c1ccc(O)c(\C=C\CNC(=O)c2ccc(cc2)c3ccccc3S(=O)(=O)N)c1 > Thrombin $$$$ CHEMBL327201 SciTegic04131216432D 44 46 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 5 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 14 16 1 0 16 17 2 0 16 18 1 0 5 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 25 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 33 34 1 0 34 35 2 0 34 36 2 0 34 37 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 41 43 1 0 41 44 1 0 M END > CHEMBL327201 > CCSCC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cn3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL210244 SciTegic04131216432D 46 48 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 6 10 2 0 10 11 1 0 11 12 2 0 12 4 1 0 11 13 1 0 13 14 1 0 13 15 1 0 10 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 20 19 1 1 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 20 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 33 1 0 36 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 2 3 44 45 1 0 44 46 1 0 M END > CHEMBL210244 > CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCN(CC3)C(=O)CCN=C(N)N > Thrombin $$$$ CHEMBL506769 SciTegic04131216432D 39 40 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 1 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 19 21 1 0 21 22 2 0 21 23 1 0 9 24 1 0 24 25 1 1 24 26 1 0 5 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 34 37 1 0 37 38 2 0 37 39 1 0 M END > CHEMBL506769 > CSCC[C@H](NC(=O)[C@@H](NS(=O)(=O)Cc1cccc(c1)C(=O)O)[C@@H](C)O)C(=O)NCc2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL347640 SciTegic04131216432D 27 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 7 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 M END > CHEMBL347640 > CONC(=O)CC(CCc1ccc(cc1)C(=N)N)c2cccc(c2)C(=N)N > Thrombin $$$$ CHEMBL180857 SciTegic04131216432D 38 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 6 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 23 26 1 0 26 27 2 0 26 28 1 0 18 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 33 1 0 M END > CHEMBL180857 > CCOc1cc(ccc1OCc2ccccc2)C(Nc3ccc(cc3)C(=N)N)C(=O)NCc4ccccc4 > Thrombin $$$$ CHEMBL25527 SciTegic04131216432D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 7 18 2 0 18 19 1 0 19 20 2 0 20 5 1 0 20 21 1 0 21 3 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 27 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 33 35 1 0 35 36 2 0 35 37 1 0 M END > CHEMBL25527 > CCc1nc2cc(OC3CCN(CC3)C(=N)C)ccc2n1Cc4cccc(c4)c5cccc(c5)C(=N)N > Thrombin $$$$ CHEMBL328307 SciTegic04131216432D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 2 0 21 15 1 0 21 22 1 0 22 13 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 28 30 1 0 30 31 2 0 30 32 1 0 8 33 2 0 33 4 1 0 M END > CHEMBL328307 > NC(=N)c1cccc(CNC(=O)c2cc3cc(N)ccc3n2Cc4cccc(c4)C(=N)N)c1 > Thrombin $$$$ CHEMBL352144 SciTegic04131216432D 30 32 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 1 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 18 20 1 0 20 21 2 0 20 22 1 0 10 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 5 29 1 0 29 30 2 0 30 2 1 0 M END > CHEMBL352144 > Cc1ccc(CNC(=O)[C@H](NC(=O)c2cccc(c2)C(=N)N)c3ccccc3)cc1 > Thrombin $$$$ CHEMBL159375 SciTegic04131216432D 33 36 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 10 12 1 0 13 12 1 1 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 13 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 M END > CHEMBL159375 > NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N2CCN(CC2)c3ccncc3)c4ccccc4 > Thrombin $$$$ CHEMBL193745 SciTegic04131216432D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 11 1 0 16 17 2 0 17 8 1 0 14 18 1 0 18 19 2 0 18 20 1 0 6 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 26 1 0 31 32 2 0 32 23 1 0 M END > CHEMBL193745 > CC(C)CCN(Cc1ccc2ccc(cc2c1)C(=N)N)C(=O)c3ccc4ccccc4c3 > Thrombin $$$$ CHEMBL120413 SciTegic04131216432D 31 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 18 1 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 13 29 1 0 29 10 1 0 29 30 2 0 8 31 2 0 31 4 1 0 M END > CHEMBL120413 > NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(s3)c4ccncc4)C2=O)c1 > Thrombin $$$$ CHEMBL498875 SciTegic04131216432D 42 44 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 1 0 16 17 1 1 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 22 24 1 0 24 25 2 0 24 26 1 0 16 27 1 0 27 28 1 0 28 29 2 0 28 30 2 0 28 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 35 42 2 0 42 31 1 0 M END > CHEMBL498875 > COC(=O)CCCC1CCN(CC1)C(=O)[C@@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(NC(=O)CCN)c3 > Thrombin $$$$ CHEMBL492334 SciTegic04131216432D 39 41 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 3 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 19 21 1 0 21 22 2 0 21 23 1 0 13 24 1 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 32 39 2 0 39 28 1 0 M END > CHEMBL492334 > COC(=O)[C@H]1CCCCN1C(=O)[C@@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(NC(=O)CCN)c3 > Thrombin $$$$ CHEMBL120384 SciTegic04131216432D 31 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 18 1 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 13 29 1 0 29 10 1 0 29 30 2 0 8 31 2 0 31 4 1 0 M END > CHEMBL120384 > NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(s3)c4cccnc4)C2=O)c1 > Thrombin $$$$ CHEMBL321319 SciTegic04131216432D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 2 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 11 1 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 13 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 M END > CHEMBL321319 > CCS(=O)(=O)c1occ(c1)c2cc(cc3ccc(cc23)C(=N)N)C(=O)Nc4ccccc4 > Thrombin $$$$ CHEMBL493117 SciTegic04131216432D 35 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 17 16 1 1 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 17 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 30 1 0 M END > CHEMBL493117 > NCCC(=O)Nc1cccc(c1)S(=O)(=O)N[C@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCCCC3 > Thrombin $$$$ CHEMBL118334 SciTegic04131216432D 31 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 21 1 0 27 28 2 0 28 18 1 0 13 29 1 0 29 10 1 0 29 30 2 0 8 31 2 0 31 4 1 0 M END > CHEMBL118334 > NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(O)cc4c3)C2=O)c1 > Thrombin $$$$ CHEMBL152859 SciTegic04131216432D 35 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 11 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 4 25 1 0 25 26 1 0 26 2 2 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 31 33 1 0 33 34 2 0 33 35 1 0 M END > CHEMBL152859 > Cc1cc(C(=O)Nc2ccc(cc2Br)c3ccccc3S(=O)(=O)N)n(n1)c4cccc(c4)C(=N)N > Thrombin $$$$ CHEMBL380220 SciTegic04131216432D 42 45 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 10 13 1 0 13 14 2 0 13 15 1 0 15 16 1 1 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 21 23 1 0 23 24 2 0 23 25 1 0 15 26 1 0 26 27 1 0 27 28 2 0 27 29 2 0 27 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 35 1 0 33 41 1 0 41 42 2 0 42 30 1 0 M END > CHEMBL380220 > NC(=N)NCCC1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc(Cc4ccncc4)cc3 > Thrombin $$$$ CHEMBL119456 SciTegic04131216432D 38 42 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 18 2 0 23 16 1 1 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 32 34 1 0 34 35 2 0 34 36 1 0 26 37 1 0 37 23 1 0 37 38 2 0 M END > CHEMBL119456 > COc1ccc2ccc(cc2c1)S(=O)(=O)N(Cc3ccsc3)[C@H]4CCN(Cc5cccc(c5)C(=N)N)C4=O > Thrombin $$$$ CHEMBL73193 SciTegic04131216432D 38 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 2 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 16 18 1 0 18 19 2 3 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 22 23 1 0 10 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 32 33 1 0 29 34 1 0 34 35 2 0 34 36 1 0 25 37 2 0 37 7 1 0 37 38 1 0 M END > CHEMBL73193 > CN(CC(=O)O)c1c(F)c(Oc2cccc(c2)C3=NCCN3C)nc(Oc4cc(ccc4O)C(=N)N)c1F > Thrombin $$$$ CHEMBL48813 SciTegic04131216432D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 9 1 0 14 15 2 0 12 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 27 21 1 0 27 28 1 0 28 19 1 0 7 29 1 0 29 30 2 0 30 4 1 0 M END > CHEMBL48813 > NC(=N)c1ccc(CN2CCN(CC2=O)S(=O)(=O)c3cc4ccc(Cl)cc4s3)cc1 > Thrombin $$$$ CHEMBL1808956 SciTegic04131216432D 38 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 9 1 0 7 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 30 33 1 0 33 34 2 0 33 35 1 0 23 36 1 0 36 37 1 0 37 19 1 0 37 38 2 0 38 16 1 0 M END > CHEMBL1808956 > CCOC(=O)CN(Cc1ccc(F)cc1)c2ccc3N(C)CC(C)(COc4ccc(cc4)C(=N)N)Oc3c2 > Thrombin $$$$ CHEMBL327473 SciTegic04131216432D 45 47 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 6 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 17 19 1 0 6 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 35 36 2 0 35 37 2 0 35 38 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 M END > CHEMBL327473 > CC(C)OCC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL111471 SciTegic04131216432D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 16 1 0 21 22 2 0 22 13 1 0 18 23 1 0 23 24 2 0 23 25 1 0 9 26 2 0 26 5 1 0 M END > CHEMBL111471 > CC(C)Oc1cccc(NC(=O)c2ccc3cc(ccc3c2)C(=N)N)c1 > Thrombin $$$$ CHEMBL20733 SciTegic04131216432D 33 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 21 23 1 0 23 24 2 0 23 25 1 0 13 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 7 32 1 0 32 33 1 0 33 4 1 0 M END > CHEMBL20733 > NC(=N)N1CCC(CCOC(=O)[C@H](NC(=O)c2cccc(c2)C(=N)N)c3ccccc3)CC1 > Thrombin $$$$ CHEMBL84030 SciTegic04131216432D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 7 1 0 5 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 21 23 1 0 23 24 2 0 23 25 1 0 15 26 2 0 26 2 1 0 26 27 1 0 M END > CHEMBL84030 > Cc1c(F)c(Oc2cccc(Cl)c2)nc(Oc3cccc(c3)C(=N)N)c1F > Thrombin $$$$ CHEMBL348963 SciTegic04131216432D 31 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 1 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 19 21 1 0 21 22 2 0 21 23 1 0 11 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 6 30 1 0 30 31 2 0 31 3 1 0 M END > CHEMBL348963 > NCc1ccc(CNC(=O)[C@H](NC(=O)c2cccc(c2)C(=N)N)c3ccccc3)cc1 > Thrombin $$$$ CHEMBL288862 SciTegic04131216432D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 17 1 0 22 23 2 0 23 14 1 0 9 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 26 1 0 7 33 1 0 33 34 2 0 34 4 1 0 M END > CHEMBL288862 > NC(=N)c1ccc(CN(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N4CCCCCC4)cc1 > Thrombin $$$$ CHEMBL46414 SciTegic04131216432D 35 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 1 1 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 30 33 1 0 33 34 2 0 33 35 1 0 M END > CHEMBL46414 > COC(=O)[C@H](Cc1cccc(c1)C(=N)N)[C@@H](C)NC(=O)c2ccc(cc2)c3ccc(cc3)C(=O)O > Thrombin $$$$ CHEMBL92964 SciTegic04131216432D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 9 1 0 13 18 1 0 18 19 2 0 18 20 1 0 M END > CHEMBL92964 > Cc1cccc(c1O)c2nc3cc(ccc3[nH]2)C(=N)N > Thrombin $$$$ CHEMBL48608 SciTegic04131216432D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 2 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 10 1 0 14 19 1 0 19 20 2 0 19 21 1 0 M END > CHEMBL48608 > Cc1cc(Br)c(O)c(c1)c2cc3cc(ccc3[nH]2)C(=N)N > Thrombin $$$$ CHEMBL431281 SciTegic04131216432D 31 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 15 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 2 0 27 21 1 0 27 28 1 0 28 19 1 0 14 29 1 0 29 11 1 0 29 30 2 0 9 31 2 0 31 4 1 0 M END > CHEMBL431281 > NC(=N)c1ccc(N)c(CN2CC[C@H](NS(=O)(=O)c3cc4nc(Cl)ccc4s3)C2=O)c1 > Thrombin $$$$ CHEMBL26240 SciTegic04131216432D 41 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 14 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 30 31 1 0 27 32 1 0 32 33 2 0 32 34 1 0 21 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 M END > CHEMBL26240 > CC(=N)N1CCC(CC1)Oc2ccc(cc2C(F)(F)F)N(C\C=C\c3cc(ccc3O)C(=N)N)C(=O)CCC(=O)O > Thrombin $$$$ CHEMBL52427 SciTegic04131216432D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 9 1 0 13 18 1 0 18 19 2 0 18 20 1 0 4 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 M END > CHEMBL52427 > Cc1cc(c(O)c(c1)c2cc3cc(ccc3[nH]2)C(=N)N)c4ccccc4 > Thrombin $$$$ CHEMBL24674 SciTegic04131216432D 34 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 17 19 1 0 19 20 2 0 19 21 1 0 8 22 2 0 22 23 1 0 23 24 2 0 24 6 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 26 1 0 29 32 1 0 32 33 2 0 32 34 1 0 M END > CHEMBL24674 > CCOC(=O)c1cc(NC\C=C\c2cccc(c2)C(=N)N)ccc1OC3CCN(CC3)C(=N)C > Thrombin $$$$ CHEMBL151144 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 7 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 25 28 1 0 28 29 2 0 28 30 1 0 20 31 1 0 31 5 1 0 M END > CHEMBL151144 > COC(=O)C1C\C(=C\c2ccc(cc2)C(=N)N)\C(=O)\C(=C/c3ccc(cc3)C(=N)N)\C1 > Thrombin $$$$ CHEMBL112049 SciTegic04131216432D 50 55 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 31 1 0 34 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 41 1 0 46 47 1 0 47 39 2 0 44 48 1 0 48 49 2 0 48 50 1 0 M END > CHEMBL112049 > NC(=N)c1ccc2oc(cc2c1)C(=O)N3CCN(CC3)C(=O)CCCCCCC(=O)N4CCN(CC4)C(=O)c5oc6ccc(cc6c5)C(=N)N > Thrombin $$$$ CHEMBL333548 SciTegic04131216432D 32 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 13 30 1 0 30 10 1 0 30 31 2 0 8 32 2 0 32 4 1 0 M END > CHEMBL333548 > NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(cc3)c4ccccc4)C2=O)c1 > Thrombin $$$$ CHEMBL42037 SciTegic04131216432D 51 55 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 24 23 1 1 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 24 1 0 28 32 1 1 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 35 1 0 38 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 46 1 0 M END > CHEMBL42037 > NC(=N)c1ccc(cc1)S(=O)(=O)NCC2CCN(CC2)C(=O)O[C@@H]3CCC[C@@H](CCC3)OC(=O)N4CCN(CC4)C(=O)NCCC5CCNCC5 > Thrombin $$$$ CHEMBL52205 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 7 9 1 0 9 10 2 0 9 11 1 0 2 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 20 22 1 0 22 23 2 0 22 24 1 0 14 25 2 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 2 0 29 12 1 0 29 30 1 0 M END > CHEMBL52205 > CN(c1cccc(c1)C(=N)N)c2nc(Oc3cccc(c3)C(=N)N)c(F)c(C)c2F > Thrombin $$$$ CHEMBL183021 SciTegic04131216432D 29 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 8 1 0 14 11 1 1 14 15 1 0 15 16 1 0 16 14 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 20 1 0 25 26 2 0 26 17 1 0 22 27 1 0 27 28 2 0 27 29 1 0 M END > CHEMBL183021 > CC(C)C1=NCCc2ccc(cc12)[C@H]3CC3c4ccc5cc(ccc5c4)C(=N)N > Thrombin $$$$ CHEMBL321733 SciTegic04131216432D 40 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 5 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 29 31 1 0 31 32 2 0 31 33 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 M END > CHEMBL321733 > COCCN(CCCc1ccc(cc1)c2ccccc2S(=O)(=O)N)c3cccc(c3)C(=N)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL347838 SciTegic04131216432D 39 43 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 15 1 0 13 20 1 0 20 10 1 0 20 21 1 1 21 22 2 0 21 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 27 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 36 37 2 0 36 38 2 0 36 39 1 0 M END > CHEMBL347838 > NC(=N)c1cccc(c1)C2=NO[C@H](Cn3cnnn3)[C@H]2C(=O)Nc4ccc(cc4)c5ccccc5S(=O)(=O)N > Thrombin $$$$ CHEMBL62255 SciTegic04131216432D 21 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 3 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 2 0 19 21 1 0 M END > CHEMBL62255 > COc1ccc(O)c(c1)C(=O)Nc2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL287401 SciTegic04131216432D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 9 17 2 0 17 18 1 0 18 7 1 0 18 19 2 0 19 4 1 0 M END > CHEMBL287401 > NC(=N)c1ccc2[nH]c(Cc3ccccc3)cc2c1 > Thrombin $$$$ CHEMBL317590 SciTegic04131216432D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 22 24 1 0 24 25 2 0 24 26 1 0 13 27 1 0 27 10 1 0 M END > CHEMBL317590 > NC(=N)c1ccc(cc1)C2=NOC(CC(=O)Nc3cccc(c3)C(=N)N)C2 > Thrombin $$$$ CHEMBL363310 SciTegic04131216432D 47 51 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 11 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 25 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 28 1 0 31 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 33 1 0 10 39 1 0 39 7 1 0 39 40 2 0 40 4 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 44 46 1 0 44 47 1 0 M END > CHEMBL363310 > NC(=N)c1ccc2scc(C(Cc3ccccc3)C(=O)Nc4ccc(cc4)n5cnc(c5)c6ccccc6)c2c1.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL435638 SciTegic04131216432D 24 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 7 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 20 22 1 0 22 23 2 0 22 24 1 0 M END > CHEMBL435638 > CCOC(=O)CC(CCc1ccccc1)c2cccc(c2)C(=N)N > Thrombin $$$$ CHEMBL293260 SciTegic04131216432D 22 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 I 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 2 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 16 20 1 0 20 21 1 0 20 22 2 0 22 13 1 0 M END > CHEMBL293260 > Cc1cc(I)c(O)c(c1)C(=O)Nc2ccc(C(=N)N)c(F)c2 > Thrombin $$$$ CHEMBL182460 SciTegic04131216432D 32 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 4 1 0 9 14 1 0 14 15 1 0 15 16 1 0 16 14 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 3 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 24 31 1 0 31 20 1 0 31 32 2 0 32 17 1 0 M END > CHEMBL182460 > NC(=N)c1ccc2cc(ccc2c1)C3CC3c4ccc5CCN=C(c6ccccc6)c5c4 > Thrombin $$$$ CHEMBL97597 SciTegic04131216432D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 16 18 1 0 18 19 2 0 18 20 1 0 10 21 1 0 21 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 28 1 0 33 34 2 0 34 25 1 0 M END > CHEMBL97597 > CC1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4c3 > Thrombin $$$$ CHEMBL80119 SciTegic04131216432D 32 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 21 23 1 0 23 24 2 0 23 25 1 0 15 26 2 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 2 0 30 13 1 0 30 31 1 0 11 32 2 0 32 7 1 0 M END > CHEMBL80119 > CCOC(=O)Cc1cccc(Oc2nc(Oc3cccc(c3)C(=N)N)c(F)c(C)c2F)c1 > Thrombin $$$$ CHEMBL314047 SciTegic04131216432D 33 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 17 19 1 0 9 20 2 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 2 0 24 7 1 0 24 25 1 0 5 26 2 0 26 27 1 0 27 28 2 0 28 3 1 0 27 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 31 33 1 0 M END > CHEMBL314047 > COc1cc(Oc2nc(Oc3cccc(c3)C(=N)N)c(F)c(C)c2F)cc(c1)C(=O)N(C)C > Thrombin $$$$ CHEMBL1809250 SciTegic04131216432D 35 36 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 1 0 3 15 1 0 15 16 2 0 15 17 1 0 17 18 1 1 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 17 25 1 0 25 26 1 0 26 27 2 0 26 28 2 0 26 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 M END > CHEMBL1809250 > CCC(NCc1ccc(cc1)C(=N)N)C(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc2ccccc2 > Thrombin $$$$ CHEMBL176744 SciTegic04131216432D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 6 1 0 21 22 1 0 22 4 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 27 1 0 32 33 2 0 33 24 1 0 30 34 1 0 34 35 2 0 34 36 1 0 M END > CHEMBL176744 > CC(C)c1nc2cc(OC3CCN(CC3)C(=N)C)ccc2n1Cc4ccc5ccc(cc5c4)C(=N)N > Thrombin $$$$ CHEMBL425132 SciTegic04131216432D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 22 1 0 27 28 2 0 28 19 1 0 25 29 1 0 29 30 2 0 29 31 1 0 17 32 1 0 32 14 1 0 32 33 2 0 33 11 1 0 16 34 1 0 34 35 1 0 34 36 1 0 34 37 1 0 M END > CHEMBL425132 > CC(=N)N1CCC(CC1)Oc2ccc3nc(n(Cc4ccc5ccc(cc5c4)C(=N)N)c3c2)C(C)(C)C > Thrombin $$$$ CHEMBL1809213 SciTegic04131216432D 40 42 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 9 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 23 1 0 27 28 1 1 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 32 1 0 35 38 1 0 38 39 2 0 38 40 1 0 M END > CHEMBL1809213 > NC(=N)NCCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(=N)N > Thrombin $$$$ CHEMBL358180 SciTegic04131216432D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 13 24 1 0 24 9 1 0 24 25 2 0 11 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 7 32 1 0 32 33 2 0 33 4 1 0 M END > CHEMBL358180 > NC(=N)c1ccc(\C=C/2\CC(C\C(=C\c3ccc(cc3)C(=N)N)\C2=O)c4ccccc4)cc1 > Thrombin $$$$ CHEMBL153659 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 24 26 1 0 16 27 1 0 27 11 1 0 27 28 2 0 9 29 1 0 29 30 2 0 30 6 1 0 M END > CHEMBL153659 > CN(C)C(=N)c1ccc(\C=C\2/CCCC\C(=C/c3ccc(cc3)C(=N)N)\C2=O)cc1 > Thrombin $$$$ CHEMBL150739 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 24 26 1 0 16 27 1 0 27 9 1 0 27 28 2 0 7 29 1 0 29 30 2 0 30 4 1 0 M END > CHEMBL150739 > NC(=N)c1ccc(\C=C/2\CCCCCC\C(=C\c3ccc(cc3)C(=N)N)\C2=O)cc1 > Thrombin $$$$ CHEMBL150962 SciTegic04131216432D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 1 0 12 23 1 0 23 9 1 0 23 24 2 0 7 25 1 0 25 26 2 0 26 4 1 0 M END > CHEMBL150962 > NC(=N)c1ccc(\C=C\2/CC\C(=C/c3ccc(cc3)C(=N)N)\C2=O)cc1 > Thrombin $$$$ CHEMBL277424 SciTegic04131216432D 39 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 12 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 28 29 1 0 25 30 1 0 30 31 2 0 30 32 1 0 19 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 M END > CHEMBL277424 > CN1CCC(CC1)Oc2ccc(cc2C(F)(F)F)N(C\C=C\c3cc(ccc3O)C(=N)N)C(=O)CCC(=O)O > Thrombin $$$$ CHEMBL25170 SciTegic04131216432D 41 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 14 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 30 31 1 0 27 32 1 0 32 33 2 0 32 34 1 0 21 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 M END > CHEMBL25170 > CC(=O)N1CCC(CC1)Oc2ccc(cc2C(F)(F)F)N(C\C=C\c3cc(ccc3O)C(=N)N)C(=O)CCC(=O)O > Thrombin $$$$ CHEMBL150547 SciTegic04131216432D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 1 0 14 25 1 0 25 9 1 0 25 26 2 0 7 27 1 0 27 28 2 0 28 4 1 0 M END > CHEMBL150547 > NC(=N)c1ccc(\C=C\2/CCCC\C(=C/c3ccc(cc3)C(=O)N)\C2=O)cc1 > Thrombin $$$$ CHEMBL92883 SciTegic04131216432D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 19 13 1 0 19 20 1 0 18 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 M END > CHEMBL92883 > NC(=N)c1ccc2[nH]c(cc2c1)c3cc(Cl)cc(c3O)c4ccccc4 > Thrombin $$$$ CHEMBL150309 SciTegic04131216432D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 20 23 1 0 23 24 2 0 23 25 1 0 15 26 1 0 26 9 1 0 26 27 2 0 7 28 1 0 28 29 2 0 29 4 1 0 M END > CHEMBL150309 > NC(=N)c1ccc(\C=C\2/CCCCC\C(=C/c3ccc(cc3)C(=N)N)\C2=O)cc1 > Thrombin $$$$ CHEMBL92893 SciTegic04131216432D 31 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 21 1 0 27 28 2 0 28 18 1 0 13 29 1 0 29 10 1 0 29 30 2 0 8 31 2 0 31 4 1 0 M END > CHEMBL92893 > NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(N)nc4c3)C2=O)c1 > Thrombin $$$$ CHEMBL95097 SciTegic04131216432D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 2 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 10 1 0 14 19 1 0 19 20 2 0 19 21 1 0 M END > CHEMBL95097 > Cc1cc(Br)c(O)c(c1)c2nc3cc(ccc3[nH]2)C(=N)N > Thrombin $$$$ CHEMBL330460 SciTegic04131216432D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 6 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 13 1 0 17 22 1 0 22 23 2 0 22 24 1 0 M END > CHEMBL330460 > CCN(CC)c1ccc(c(O)c1)c2nc3cc(ccc3[nH]2)C(=N)N > Thrombin $$$$ CHEMBL46969 SciTegic04131216432D 33 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 5 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 1 1 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 31 33 2 0 33 27 1 0 M CHG 2 31 1 32 -1 M END > CHEMBL46969 > COC(=O)[C@H](Cc1cccc(c1)C(=N)N)[C@@H](C)NC(=O)c2ccc(cc2)c3ccc[n+]([O-])c3 > Thrombin $$$$ CHEMBL1795037 SciTegic04131216432D 47 50 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 6 5 1 1 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 7 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 6 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 22 1 0 26 27 1 1 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 31 1 0 34 36 1 0 36 37 2 0 36 38 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 47 42 1 0 M END > CHEMBL1795037 > CS(=O)(=O)N[C@H](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[C@H]3C(=O)NCc4ccc(s4)C(=N)N.NC(=N)c5ccccc5 > Thrombin $$$$ CHEMBL110645 SciTegic04131216432D 45 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 26 1 0 29 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 36 1 0 41 42 1 0 42 34 2 0 39 43 1 0 43 44 2 0 43 45 1 0 M END > CHEMBL110645 > NC(=N)c1ccc2oc(cc2c1)C(=O)N3CCN(CC3)C(=O)CC(=O)N4CCN(CC4)C(=O)c5oc6ccc(cc6c5)C(=N)N > Thrombin $$$$ CHEMBL113452 SciTegic04131216432D 51 56 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 32 1 0 35 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 47 42 1 0 47 48 1 0 48 40 2 0 45 49 1 0 49 50 2 0 49 51 1 0 M END > CHEMBL113452 > NC(=N)c1ccc2oc(cc2c1)C(=O)N3CCN(CC3)C(=O)CCCCCCCC(=O)N4CCN(CC4)C(=O)c5oc6ccc(cc6c5)C(=N)N > Thrombin $$$$ CHEMBL46077 SciTegic04131216432D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 17 28 2 0 28 10 1 0 8 29 2 0 29 4 1 0 M END > CHEMBL46077 > NC(=N)c1cccc(Oc2ccc(C(=O)O)c(Oc3cccc(c3)C(=N)N)n2)c1 > Thrombin $$$$ CHEMBL50714 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 20 22 1 0 22 23 2 0 22 24 1 0 14 25 2 0 25 10 1 0 13 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 8 30 2 0 30 4 1 0 M END > CHEMBL50714 > NC(=N)c1cccc(Oc2ccc(c(Oc3cccc(c3)C(=N)N)n2)C(F)(F)F)c1 > Thrombin $$$$ CHEMBL378643 SciTegic04131216432D 42 45 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 10 13 1 0 13 14 2 0 13 15 1 0 15 16 1 1 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 21 23 1 0 23 24 2 0 23 25 1 0 15 26 1 0 26 27 1 0 27 28 2 0 27 29 2 0 27 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 35 1 0 33 41 1 0 41 42 2 0 42 30 1 0 M END > CHEMBL378643 > NC(=N)NCCC1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc(Oc4ccccc4)nc3 > Thrombin $$$$ CHEMBL199236 SciTegic04131216432D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 6 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 24 26 1 0 16 27 1 0 27 28 2 0 27 29 1 0 M END > CHEMBL199236 > CCOc1cc(cc(c1)c2cccnc2)C(Nc3ccc(cc3)C(=N)N)C(=O)O > Thrombin $$$$ CHEMBL212271 SciTegic04131216432D 41 44 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 17 18 1 1 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 17 28 1 0 28 29 1 0 29 30 2 0 29 31 2 0 29 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 35 1 0 40 41 2 0 41 32 1 0 M END > CHEMBL212271 > NC(=N)NCCC(=O)N1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4c3 > Thrombin $$$$ CHEMBL199235 SciTegic04131216432D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 6 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 24 26 1 0 16 27 1 0 27 28 2 0 27 29 1 0 M END > CHEMBL199235 > CCOc1cc(cc(c1)c2ccccc2)C(Nc3ccc(cc3)C(=N)N)C(=O)O > Thrombin $$$$ CHEMBL352197 SciTegic04131216432D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 22 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 30 31 1 0 31 32 2 0 31 33 2 0 31 34 1 0 M END > CHEMBL352197 > NC(=N)c1cccc(c1)c2noc(N)c2C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N > Thrombin $$$$ CHEMBL264985 SciTegic04131216432D 45 47 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 30 33 1 0 33 34 2 0 33 35 1 0 25 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 40 24 1 0 40 41 2 0 41 21 1 0 42 43 1 0 43 44 2 0 43 45 1 0 M END > CHEMBL264985 > CCOC(=O)CNC(=O)C(Cc1ccccc1)C(=O)Nc2ccc3N(Cc4ccc(cc4)C(=N)N)C(=O)COc3c2.CC(=O)O > Thrombin $$$$ CHEMBL332388 SciTegic04131216432D 42 45 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 6 4 1 1 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 6 1 0 8 11 1 1 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 21 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 25 27 1 0 15 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 36 37 1 0 33 38 1 0 38 39 2 0 38 40 1 0 29 41 2 0 41 12 1 0 41 42 1 0 M END > CHEMBL332388 > CCOC(=O)[C@@H]1C[C@H](CN1)Oc2c(F)c(Oc3cccc(c3)C(=O)N(C)C)nc(Oc4cc(ccc4O)C(=N)N)c2F > Thrombin $$$$ CHEMBL327430 SciTegic04131216432D 43 45 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 6 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 17 19 1 0 6 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 34 35 1 0 35 36 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 40 42 1 0 40 43 1 0 M END > CHEMBL327430 > COC(=O)CC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cc3)c4ccccc4OC.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL120438 SciTegic04131216432D 42 45 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 18 23 1 0 23 24 2 0 23 25 1 0 14 26 2 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 33 38 1 0 38 39 1 0 39 30 1 0 28 40 2 0 40 12 1 0 40 41 1 0 10 42 2 0 42 6 1 0 M END > CHEMBL120438 > CN(C)C(=O)c1cccc(Oc2nc(Oc3cc(ccc3O)C(=N)N)c(F)c(OC4CCN(CC(=O)O)CC4)c2F)c1 > Thrombin $$$$ CHEMBL362184 SciTegic04131216432D 46 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 11 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 29 1 0 37 32 1 0 10 38 1 0 38 7 1 0 38 39 2 0 39 4 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL362184 > NC(=N)c1ccc2[nH]cc(C(Cc3ccc(N)cc3)C(=O)Nc4ccc(cc4)n5cnc6ccccc56)c2c1.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL1159687 SciTegic04131216432D 46 48 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 12 10 1 1 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 1 20 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 19 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 25 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 32 1 0 7 38 1 0 38 39 2 0 39 4 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL1159687 > NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(=O)(=O)N)C(c3ccccc3)c4ccccc4)cc1.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL317471 SciTegic04131216432D 43 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 8 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 32 34 1 0 34 35 2 0 34 36 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 40 42 1 0 40 43 1 0 M END > CHEMBL317471 > CC(C)OC(=O)CN(CCCc1ccc(cc1)c2ccccc2S(=O)(=O)N)c3cccc(c3)C(=N)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL1808948 SciTegic04131216432D 38 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 9 1 0 7 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 28 31 1 0 31 32 2 0 31 33 1 0 21 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 19 1 0 37 38 2 0 38 16 1 0 M END > CHEMBL1808948 > CCOC(=O)CN(Cc1ccc(F)cc1)c2ccc3OC(C)(COc4ccc(cc4)C(=N)N)CN(C)c3c2 > Thrombin $$$$ CHEMBL123336 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 2 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 27 1 0 23 30 1 0 30 31 2 0 31 20 1 0 M END > CHEMBL123336 > CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc(NC(=O)C3CC3)cc2 > Thrombin $$$$ CHEMBL421676 SciTegic04131216432D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 26 22 1 0 9 27 2 0 27 4 1 0 M END > CHEMBL421676 > NC(=N)c1ccc(O)c(\C=C\CNC(=O)c2ccc(cc2)c3c[nH]cn3)c1 > Thrombin $$$$ CHEMBL103993 SciTegic04131216432D 40 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 15 32 1 0 32 10 1 0 32 33 2 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 M END > CHEMBL103993 > NC(=N)c1cccc(c1)N2CCCCN(C3CCN(CC3)S(=O)(=O)Cc4ccccc4)C2=O.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL7651 SciTegic04131216432D 39 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 15 1 0 13 20 1 0 20 10 1 0 13 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 27 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 36 37 2 0 36 38 2 0 36 39 1 0 M END > CHEMBL7651 > NC(=N)c1cccc(c1)C2=NOC(Cn3cnnn3)(C2)C(=O)Nc4ccc(cn4)c5ccccc5S(=O)(=O)N > Thrombin $$$$ CHEMBL83392 SciTegic04131216432D 32 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 21 23 1 0 23 24 2 0 23 25 1 0 15 26 2 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 2 0 30 13 1 0 30 31 1 0 11 32 2 0 32 6 1 0 M END > CHEMBL83392 > CN(C)C(=O)c1ccc(O)c(Oc2nc(Oc3cccc(c3)C(=N)N)c(F)c(C)c2F)c1 > Thrombin $$$$ CHEMBL367476 SciTegic04131216432D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 9 20 2 0 20 21 1 0 21 22 2 0 22 7 1 0 22 23 1 0 23 5 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 28 1 0 33 34 2 0 34 25 1 0 31 35 1 0 35 36 2 0 35 37 1 0 M END > CHEMBL367476 > CCC(C)c1nc2cc(OC3CCN(CC3)C(=N)C)ccc2n1Cc4ccc5ccc(cc5c4)C(=N)N > Thrombin $$$$ CHEMBL1809214 SciTegic04131216432D 41 43 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 10 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 24 1 0 28 29 1 1 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 33 1 0 36 39 1 0 39 40 2 0 39 41 1 0 M END > CHEMBL1809214 > CC(C)(C)OC(=O)CC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(=N)N > Thrombin $$$$ CHEMBL461210 SciTegic04131216432D 38 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 8 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 28 31 1 0 31 32 2 0 31 33 1 0 21 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 19 1 0 37 38 2 0 38 16 1 0 M END > CHEMBL461210 > CCOC(=O)C(=O)N(Cc1ccccc1)c2ccc3OC(C)(COc4ccc(cc4)C(=N)N)CN(C)c3c2 > Thrombin $$$$ CHEMBL96428 SciTegic04131216432D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 1 0 3 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 18 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 M END > CHEMBL96428 > Cn1c(nc2ccc(cc12)C(=N)N)c3cccc(c3O)c4ccccc4 > Thrombin $$$$ CHEMBL174008 SciTegic04131216432D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 16 24 1 0 24 25 1 0 25 13 1 0 9 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 7 1 0 31 26 1 0 29 32 1 0 32 33 2 0 32 34 1 0 M END > CHEMBL174008 > COC(=O)\C=C\c1cn(CC(=O)N2CCC(Cc3ccccc3)CC2)c4ccc(cc14)C(=N)N > Thrombin $$$$ CHEMBL443477 SciTegic04131216432D 28 29 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 20 22 1 0 22 23 2 0 22 24 1 0 13 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 M END > CHEMBL443477 > NC(=N)c1ccc(cc1)C(=O)N[C@@H](COc2cccc(c2)C(=N)N)CC(=O)O > Thrombin $$$$ CHEMBL367626 SciTegic04131216432D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 25 26 1 0 18 27 1 0 27 28 1 0 28 15 1 0 8 29 2 0 29 4 1 0 M END > CHEMBL367626 > NC(=N)c1ccc2c(ccn2CC(=O)N3CCC(Cc4ccccc4F)CC3)c1 > Thrombin $$$$ CHEMBL599866 SciTegic04131216432D 28 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 3 4 1 0 4 5 1 0 5 6 1 1 5 7 1 0 7 8 1 1 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 11 1 0 15 16 1 1 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 23 26 1 0 26 27 2 0 26 28 1 0 M END > CHEMBL599866 > Cl.Cl.CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL301368 SciTegic04131216432D 37 39 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 13 1 0 7 14 1 0 14 15 1 0 15 16 1 0 17 16 1 1 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 17 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 25 1 0 28 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 14 37 2 0 37 4 1 0 M END > CHEMBL301368 > NC(=N)c1ccc(CC(=O)C(=O)O)c(OC[C@@H](CC(=O)O)NC(=O)C2CCN(CC2)c3ccncc3)c1 > Thrombin $$$$ CHEMBL293892 SciTegic04131216432D 28 31 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 1 1 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 20 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 27 18 1 0 27 28 1 0 28 16 1 0 M END > CHEMBL293892 > C[C@@H]1CCCC[C@@H]1Oc2cccc(c2O)c3nc4cc(C(=N)N)c(F)cc4[nH]3 > Thrombin $$$$ CHEMBL25105 SciTegic04131216432D 26 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 1 0 7 25 1 0 25 26 2 0 26 4 1 0 M END > CHEMBL25105 > NC(=N)c1ccc(OCCCCCCOc2ccc(cc2)C(=N)N)cc1 > Thrombin $$$$ CHEMBL46618 SciTegic04131216432D 33 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 5 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 1 1 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 33 27 1 0 M CHG 2 30 1 31 -1 M END > CHEMBL46618 > COC(=O)[C@H](Cc1cccc(c1)C(=N)N)[C@@H](C)NC(=O)c2ccc(cc2)c3cc[n+]([O-])cc3 > Thrombin $$$$ CHEMBL170911 SciTegic04131216432D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 4 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 2 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 27 28 1 0 17 29 2 0 29 2 1 0 M END > CHEMBL170911 > Cc1cc(OCc2cccc(c2)C(=N)N)cc(OS(=O)(=O)c3ccccc3Cl)c1 > Thrombin $$$$ CHEMBL113531 SciTegic04131216432D 42 46 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 35 1 0 28 41 1 0 41 42 2 0 42 25 1 0 M END > CHEMBL113531 > NC(=N)c1ccc2oc(cc2c1)C(=O)N3CCN(CC3)C(=O)COc4ccc(OCC(=O)NCc5ccccc5)cc4 > Thrombin $$$$ CHEMBL45732 SciTegic04131216432D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 20 22 1 0 22 23 2 0 22 24 1 0 14 25 2 0 25 10 1 0 8 26 2 0 26 4 1 0 M END > CHEMBL45732 > NC(=N)c1cccc(Oc2nccc(Oc3cccc(n3)C(=N)N)n2)c1 > Thrombin $$$$ CHEMBL300622 SciTegic04131216432D 36 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 13 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 30 32 1 0 32 33 2 0 32 34 1 0 24 35 2 0 35 10 1 0 8 36 2 0 36 4 1 0 M END > CHEMBL300622 > NC(=N)c1cccc(Oc2ccc(NC(=O)Nc3ccccc3)c(Oc4cccc(c4)C(=N)N)n2)c1 > Thrombin $$$$ CHEMBL49958 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 7 9 1 0 9 10 2 0 9 11 1 0 2 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 21 23 1 0 23 24 2 0 23 25 1 0 14 26 2 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 2 0 30 12 1 0 30 31 1 0 M END > CHEMBL49958 > CN(c1cccc(c1)C(=N)N)c2nc(N(C)c3cccc(c3)C(=N)N)c(F)c(C)c2F > Thrombin $$$$ CHEMBL323310 SciTegic04131216432D 47 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 15 1 0 13 20 1 0 20 10 1 0 13 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 29 30 1 0 27 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 36 37 1 0 37 38 2 0 37 39 2 0 37 40 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 44 46 1 0 44 47 1 0 M END > CHEMBL323310 > NC(=N)c1cccc(c1)C2=NOC(Cn3cnnn3)(C2)C(=O)Nc4ccc(cc4F)c5ccccc5S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL51338 SciTegic04131216432D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 2 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 7 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 23 15 2 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 20 31 1 0 31 32 2 0 31 33 1 0 M END > CHEMBL51338 > CC(C)(C(=O)O)c1cc(Br)c(O)c(c1)c2[nH]c3ccc(cc3c2Cc4ccccc4)C(=N)N > Thrombin $$$$ CHEMBL461870 SciTegic04131216432D 39 42 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 1 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 18 20 1 0 20 21 2 0 20 22 1 0 12 23 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 35 1 0 31 39 2 0 39 27 1 0 M END > CHEMBL461870 > NCCC1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(NC(=O)C4CNC4)c3 > Thrombin $$$$ CHEMBL453766 SciTegic04131216432D 42 45 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 6 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 17 19 2 0 17 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 27 29 1 0 29 30 2 0 29 31 1 0 21 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 37 41 1 0 41 42 1 0 42 34 1 0 M END > CHEMBL453766 > COc1ccc(cc1OC)c2cccc(c2)S(=O)(=O)NC(Cc3cccc(c3)C(=N)N)C(=O)N4CCC(CCN)CC4 > Thrombin $$$$ CHEMBL506502 SciTegic04131216432D 40 41 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 2 1 1 1 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 14 16 1 0 16 17 2 0 16 18 1 0 4 19 1 0 19 20 2 0 19 21 1 0 22 21 1 1 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 22 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 32 1 0 35 38 1 0 38 39 2 0 38 40 1 0 M END > CHEMBL506502 > C[C@@H](O)[C@H](NS(=O)(=O)Cc1cccc(c1)C(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCc2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL35978 SciTegic04131216432D 26 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 2 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 20 1 0 M END > CHEMBL35978 > C[C@@H](NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2cccc(Br)c2 > Thrombin $$$$ CHEMBL417020 SciTegic04131216432D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 18 1 0 18 7 1 0 18 19 2 0 19 4 1 0 9 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 20 1 0 26 27 1 0 22 28 1 0 28 29 2 0 28 30 1 0 M END > CHEMBL417020 > NC(=N)c1ccc2[nH]c(c(Cc3ccccc3)c2c1)c4cc(cc(Br)c4O)C(=O)O > Thrombin $$$$ CHEMBL158939 SciTegic04131216432D 34 36 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 12 10 1 1 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 1 20 21 1 0 19 22 1 0 22 23 1 0 23 24 2 0 23 25 2 0 23 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 7 33 1 0 33 34 2 0 34 4 1 0 M END > CHEMBL158939 > NC(=N)c1ccc(CNC(=O)[C@H]2CCCN2C(=O)[C@@H](CO)NS(=O)(=O)Cc3ccccc3)cc1 > Thrombin $$$$ CHEMBL153611 SciTegic04131216432D 40 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 10 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 29 30 1 0 30 31 2 0 30 32 2 0 30 33 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 M END > CHEMBL153611 > NC(=N)c1cccc(c1)c2nocc2C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL81579 SciTegic04131216432D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 17 28 2 0 28 2 1 0 28 29 1 0 M END > CHEMBL81579 > Cc1c(F)c(Oc2cccc(c2)C(=N)N)nc(Oc3cccc(c3)C(=O)N)c1F > Thrombin $$$$ CHEMBL97842 SciTegic04131216432D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 12 1 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 21 23 1 0 23 24 2 0 23 25 1 0 7 26 1 0 26 27 2 0 27 4 1 0 M END > CHEMBL97842 > NC(=N)c1ccc(NC(=O)CC2CC(=NO2)c3cccc(c3)C(=N)N)cc1 > Thrombin $$$$ CHEMBL192430 SciTegic04131216432D 40 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 5 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 25 28 1 0 28 29 2 0 28 30 1 0 20 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 19 1 0 35 36 2 0 36 16 1 0 37 38 1 0 38 39 2 0 38 40 1 0 M END > CHEMBL192430 > COC(=O)C(Cc1ccccc1)C(=O)Nc2ccc3N(Cc4ccc(cc4)C(=N)N)C(=O)COc3c2.CC(=O)O > Thrombin $$$$ CHEMBL321530 SciTegic04131216432D 47 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 2 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 21 1 0 19 26 1 0 26 27 1 0 27 28 2 3 28 29 1 0 29 19 1 0 27 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 34 36 1 0 36 37 2 0 36 38 1 0 15 39 1 0 39 40 2 0 40 12 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 44 46 1 0 44 47 1 0 M END > CHEMBL321530 > CNS(=O)(=O)c1ccccc1c2ccc(NC(=O)C3(Cn4cnnn4)CC(=NO3)c5cccc(c5)C(=N)N)cc2.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL82040 SciTegic04131216432D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 5 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 17 28 2 0 28 2 1 0 28 29 1 0 M CHG 2 25 1 27 -1 M END > CHEMBL82040 > Cc1c(F)c(Oc2cccc(c2)C(=N)N)nc(Oc3cccc(c3)[N+](=O)[O-])c1F > Thrombin $$$$ CHEMBL92776 SciTegic04131216432D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 21 14 1 0 9 22 1 0 22 6 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 28 30 1 0 30 31 2 0 30 32 1 0 M END > CHEMBL92776 > Cc1cccc2c1cc(C(=O)NCc3cc(Cl)cc(Cl)c3)n2Cc4cccc(c4)C(=N)N > Thrombin $$$$ CHEMBL459318 SciTegic04131216432D 38 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 7 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 30 33 1 0 33 34 2 0 33 35 1 0 23 36 1 0 36 37 1 0 37 19 1 0 37 38 2 0 38 16 1 0 M END > CHEMBL459318 > CCOC(=O)CN(C(=O)c1ccccc1)c2ccc3N(C)CC(C)(COc4ccc(cc4)C(=N)N)Oc3c2 > Thrombin $$$$ CHEMBL456763 SciTegic04131216432D 26 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 17 22 1 0 22 23 2 0 22 24 1 0 8 25 1 0 25 26 2 0 26 5 1 0 M END > CHEMBL456763 > CC(C)(C)c1ccc(CCNS(=O)(=O)c2cc(ccc2O)C(=N)N)cc1 > Thrombin $$$$ CHEMBL293045 SciTegic04131216432D 32 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 7 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 20 1 0 23 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 13 32 2 0 32 4 1 0 M END > CHEMBL293045 > NC(=N)c1ccc(CCC(=O)O)c(OCCNC(=O)C2CCN(CC2)c3ccncc3)c1 > Thrombin $$$$ CHEMBL76325 SciTegic04131216432D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 5 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 15 20 2 0 20 21 1 0 21 22 2 0 22 13 1 0 22 23 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 28 30 1 0 30 31 2 0 30 32 1 0 M CHG 2 30 1 32 -1 M END > CHEMBL76325 > NC(=N)c1ccc2[nH]c(cc2c1)c3cc(CC(=O)O)cc(c3O)c4cccc(c4)[N+](=O)[O-] > Thrombin $$$$ CHEMBL207720 SciTegic04131216432D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 5 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 15 20 2 0 20 21 1 0 21 22 2 0 22 13 1 0 22 23 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 28 30 1 0 30 31 2 0 30 32 1 0 M CHG 2 30 1 32 -1 M END > CHEMBL207720 > NC(=N)c1ccc2[nH]c(nc2c1)c3cc(CC(=O)O)cc(c3O)c4cccc(c4)[N+](=O)[O-] > Thrombin $$$$ CHEMBL62509 SciTegic04131216432D 28 31 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 1 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 20 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 27 18 1 0 27 28 1 0 28 16 1 0 M END > CHEMBL62509 > C[C@@H]1CC[C@@H](CC1)Oc2cccc(c2O)c3nc4cc(C(=N)N)c(F)cc4[nH]3 > Thrombin $$$$ CHEMBL303992 SciTegic04131216432D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 17 24 2 0 24 13 1 0 24 25 1 0 M END > CHEMBL303992 > NC(=N)c1ccc2[nH]c(nc2c1)c3cccc(OC4CCCC4)c3O > Thrombin $$$$ CHEMBL105395 SciTegic04131216432D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 11 17 1 0 17 7 1 0 17 18 2 0 18 4 1 0 9 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 M END > CHEMBL105395 > NC(=N)c1ccc2cc(cc(C3CCOC3)c2c1)C(=O)Nc4ccccc4 > Thrombin $$$$ CHEMBL295007 SciTegic04131216432D 50 54 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 15 18 1 0 18 19 2 0 18 20 1 0 21 20 1 1 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 21 1 0 25 29 1 1 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 32 1 0 35 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 43 1 0 7 49 1 0 49 50 2 0 50 4 1 0 M END > CHEMBL295007 > NC(=N)c1ccc(NC(=O)CC2CCN(CC2)C(=O)O[C@@H]3CCC[C@@H](CCC3)OC(=O)N4CCN(CC4)C(=O)NCCC5CCNCC5)cc1 > Thrombin $$$$ CHEMBL330960 SciTegic04131216432D 32 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 13 30 1 0 30 10 1 0 30 31 2 0 8 32 2 0 32 4 1 0 M END > CHEMBL330960 > NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(cc3)c4ccncc4)C2=O)c1 > Thrombin $$$$ CHEMBL320817 SciTegic04131216432D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 13 1 0 9 18 1 0 18 19 2 0 18 20 1 0 M END > CHEMBL320817 > COc1ccc2ccc(cc2c1C3CCOC3)C(=N)N > Thrombin $$$$ CHEMBL368762 SciTegic04131216432D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 20 23 1 0 23 24 2 0 23 25 1 0 16 26 1 0 26 13 1 0 26 27 2 0 27 10 1 0 7 28 1 0 28 29 2 0 29 4 1 0 M END > CHEMBL368762 > NC(=N)c1ccc(CNc2ccc3ccn(c4ccc(cc4)C(=N)N)c3c2)cc1 > Thrombin $$$$ CHEMBL174735 SciTegic04131216432D 37 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 25 1 0 30 31 2 0 31 22 1 0 28 32 1 0 32 33 2 0 32 34 1 0 20 35 1 0 35 13 1 0 35 36 2 0 36 10 1 0 8 37 2 0 37 4 1 0 M END > CHEMBL174735 > NC(=N)c1cccc(Oc2ccc3c4ccccc4n(Cc5ccc6ccc(cc6c5)C(=N)N)c3c2)c1 > Thrombin $$$$ CHEMBL48409 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 13 15 1 0 15 16 2 0 15 17 1 0 7 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 25 27 1 0 27 28 2 0 27 29 1 0 19 30 2 0 30 5 1 0 M END > CHEMBL48409 > CNC(=O)c1cc(Oc2cccc(c2)C(=N)N)nc(Oc3cccc(c3)C(=N)N)c1 > Thrombin $$$$ CHEMBL211209 SciTegic04131216432D 38 41 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 1 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 18 20 1 0 20 21 2 0 20 22 1 0 12 23 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 30 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 33 1 0 M END > CHEMBL211209 > NC(=N)N1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc(cc3)C4CCCCC4 > Thrombin $$$$ CHEMBL208586 SciTegic04131216432D 47 50 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 6 10 2 0 10 11 1 0 11 12 2 0 12 4 1 0 11 13 1 0 13 14 1 0 13 15 1 0 10 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 20 19 1 1 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 20 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 33 1 0 37 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 42 1 0 M END > CHEMBL208586 > CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCCN(CC3)C(=O)C4CCNCC4 > Thrombin $$$$ CHEMBL1160794 SciTegic04131216432D 44 45 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 19 27 1 0 27 28 1 0 28 16 1 0 15 29 1 0 29 10 1 0 29 30 2 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 34 36 1 0 34 37 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 41 43 1 0 41 44 1 0 M END > CHEMBL1160794 > NC(=N)c1cccc(c1)N2CCCCN(C3CCN(Cc4cccnc4)CC3)C2=O.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL556200 SciTegic04131216432D 33 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 21 30 1 0 30 31 1 0 31 18 1 0 17 32 1 0 32 12 1 0 32 33 2 0 M END > CHEMBL556200 > Cl.Cl.NC(=N)c1cccc(c1)N2CCCCN(C3CCN(CCc4ccccc4)CC3)C2=O > Thrombin $$$$ CHEMBL165665 SciTegic04131216432D 35 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 2 0 10 3 1 0 9 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 15 14 1 1 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 28 31 1 0 31 32 2 0 31 33 1 0 20 34 1 0 34 15 1 0 34 35 2 0 M END > CHEMBL165665 > COc1ccc(OC)c(c1)S(=O)(=O)N[C@H]2CCCCN(CC(=O)Cc3ccc(cc3)C(=N)N)C2=O > Thrombin $$$$ CHEMBL416912 SciTegic04131216432D 35 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 7 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 3 14 15 1 0 15 16 2 3 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 28 29 1 0 29 30 1 0 26 31 1 0 31 32 2 0 31 33 1 0 17 34 1 0 34 13 1 0 34 35 2 0 M END > CHEMBL416912 > COc1cccc(c1)S(=O)(=O)NC2=CC=CN(CC(=O)NCc3ccc(cc3OC)C(=N)N)C2=O > Thrombin $$$$ CHEMBL182309 SciTegic04131216432D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 11 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 17 1 0 22 23 2 0 23 14 1 0 19 24 1 0 24 25 2 0 24 26 1 0 M END > CHEMBL182309 > CC(C)Oc1cccc(c1)C2CC2c3ccc4cc(ccc4c3)C(=N)N > Thrombin $$$$ CHEMBL331955 SciTegic04131216432D 31 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 21 1 0 27 28 2 0 28 18 1 0 13 29 1 0 29 10 1 0 29 30 2 0 8 31 2 0 31 4 1 0 M END > CHEMBL331955 > NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(Cl)cc4c3)C2=O)c1 > Thrombin $$$$ CHEMBL94563 SciTegic04131216432D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 3 16 17 1 0 17 13 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 22 24 1 0 24 25 2 0 24 26 1 0 8 27 2 0 27 4 1 0 M END > CHEMBL94563 > NC(=N)c1cccc(NC(=O)CC2CC(=NO2)c3cccc(c3)C(=N)N)c1 > Thrombin $$$$ CHEMBL120387 SciTegic04131216432D 30 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 10 1 0 14 15 2 0 12 16 1 1 16 17 1 0 17 18 2 0 17 19 2 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 23 1 0 28 29 2 0 29 20 1 0 8 30 2 0 30 4 1 0 M END > CHEMBL120387 > NC(=N)c1cccc(CN2C[C@H](CC2=O)NS(=O)(=O)c3ccc4ccccc4c3)c1 > Thrombin $$$$ CHEMBL332322 SciTegic04131216432D 43 47 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 2 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 19 24 1 0 24 25 2 0 24 26 1 0 15 27 2 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 34 39 1 0 39 40 1 0 40 31 1 0 29 41 2 0 41 13 1 0 41 42 1 0 11 43 2 0 43 7 1 0 M END > CHEMBL332322 > CN1CCN=C1c2cccc(Oc3nc(Oc4cc(ccc4O)C(=N)N)c(F)c(OC5CCN(CC(=O)O)CC5)c3F)c2 > Thrombin $$$$ CHEMBL438434 SciTegic04131216432D 47 51 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 17 18 1 1 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 17 28 1 0 28 29 1 0 29 30 2 0 29 31 2 0 29 32 1 0 32 33 2 3 33 34 1 0 34 35 1 0 35 36 1 0 36 37 2 3 37 32 1 0 35 38 1 0 38 39 2 0 38 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 40 1 0 45 46 1 0 46 34 1 0 46 47 2 0 M END > CHEMBL438434 > NC(=N)NCCC(=O)N1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)C3=CC4C(C=C3)C(=O)c5ccccc5C4=O > Thrombin $$$$ CHEMBL379357 SciTegic04131216432D 42 46 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 18 19 1 1 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 24 26 1 0 26 27 2 0 26 28 1 0 18 29 1 0 29 30 1 0 30 31 2 0 30 32 2 0 30 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 36 1 0 41 42 2 0 42 33 1 0 M END > CHEMBL379357 > NC(=N)N1CCC(CC1)C2CCN(CC2)C(=O)[C@H](Cc3cccc(c3)C(=N)N)NS(=O)(=O)c4ccc5ccccc5c4 > Thrombin $$$$ CHEMBL75544 SciTegic04131216432D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 10 1 0 19 13 1 0 11 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 28 29 1 0 29 30 1 0 29 31 2 0 31 24 1 0 8 32 2 0 32 4 1 0 M END > CHEMBL75544 > NC(=N)c1cccc(Cn2c(cc3c(O)cccc23)C(=O)NCc4cc(Cl)cc(Cl)c4)c1 > Thrombin $$$$ CHEMBL361520 SciTegic04131216432D 40 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 13 1 0 21 16 1 0 3 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 22 1 0 30 25 1 0 28 31 1 0 31 32 2 0 31 33 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 M END > CHEMBL361520 > CCC(C(=O)Nc1ccc(cc1)n2cnc3ccccc23)c4csc5ccc(cc45)C(=N)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL68486 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 25 28 1 0 28 29 2 0 28 30 1 0 9 31 2 0 31 4 1 0 M END > CHEMBL68486 > NC(=N)c1ccc(O)c(\C=C\CNC(=O)c2ccc(cc2)c3ccc(cc3)C(=O)N)c1 > Thrombin $$$$ CHEMBL331686 SciTegic04131216432D 31 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 27 21 1 0 27 28 2 0 28 18 1 0 13 29 1 0 29 10 1 0 29 30 2 0 8 31 2 0 31 4 1 0 M END > CHEMBL331686 > NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c1 > Thrombin $$$$ CHEMBL435865 SciTegic04131216432D 33 36 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 10 12 1 0 13 12 1 1 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 13 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 M END > CHEMBL435865 > NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N2CCN(CC2)c3ccccc3)c4ccccc4 > Thrombin $$$$ CHEMBL158219 SciTegic04131216432D 40 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 10 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 29 30 1 0 30 31 2 0 30 32 2 0 30 33 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 M END > CHEMBL158219 > NC(=N)c1cccc(c1)n2cncc2C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL513003 SciTegic04131216432D 35 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 2 1 0 22 17 1 0 19 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 23 31 1 0 31 32 2 0 31 33 1 0 33 34 2 0 33 35 1 0 M END > CHEMBL513003 > CN1C(=O)C(Cc2ccc(cc2)C(=N)N)Oc3cc(ccc13)N(Cc4ccccc4)C(=O)C(=O)O > Thrombin $$$$ CHEMBL93480 SciTegic04131216432D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 19 27 1 0 27 28 1 0 28 16 1 0 15 29 1 0 29 10 1 0 29 30 2 0 M END > CHEMBL93480 > NC(=N)c1ccc(cc1)N2CCCCN(C3CCN(Cc4ccccc4)CC3)C2=O > Thrombin $$$$ CHEMBL506479 SciTegic04131216432D 42 45 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 17 16 1 1 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 17 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 30 1 0 33 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 39 41 1 0 41 42 2 0 42 36 1 0 M END > CHEMBL506479 > NCCC(=O)Nc1cccc(c1)S(=O)(=O)N[C@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCN(CC3)c4ccc(O)cc4 > Thrombin $$$$ CHEMBL173419 SciTegic04131216432D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 16 28 1 0 28 29 2 0 29 10 1 0 29 13 1 0 M END > CHEMBL173419 > NC(=N)c1ccc(cc1)n2ccc3ccc(NCc4cccc(c4)C(=N)N)cc23 > Thrombin $$$$ CHEMBL70741 SciTegic04131216432D 26 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 19 24 1 0 24 25 2 0 24 26 1 0 M END > CHEMBL70741 > CC(C)(C)c1ccc(cc1)C(=O)NCCCc2cc(ccc2O)C(=N)N > Thrombin $$$$ CHEMBL62736 SciTegic04131216432D 22 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 5 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 13 18 1 0 18 19 2 0 18 20 1 0 7 21 1 0 21 22 2 0 22 4 1 0 M CHG 2 18 1 20 -1 M END > CHEMBL62736 > NC(=N)c1ccc(NC(=O)c2cc(ccc2O)[N+](=O)[O-])cc1 > Thrombin $$$$ CHEMBL328577 SciTegic04131216432D 44 46 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 5 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 14 16 1 0 16 17 2 0 16 18 1 0 5 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 25 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 33 34 1 0 34 35 2 0 34 36 2 0 34 37 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 41 43 1 0 41 44 1 0 M END > CHEMBL328577 > CCOCC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ncc(cn3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL339200 SciTegic04131216432D 35 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 2 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 31 33 2 0 33 27 1 0 23 34 1 0 34 35 2 0 35 20 1 0 M END > CHEMBL339200 > CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc(NC(=O)c3cccc(C)c3)cc2 > Thrombin $$$$ CHEMBL468894 SciTegic04131216432D 38 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 18 20 1 0 20 21 2 0 20 22 1 0 12 23 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 31 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 33 1 0 M END > CHEMBL468894 > NCCC1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(c3)c4ccncc4 > Thrombin $$$$ CHEMBL93744 SciTegic04131216432D 46 48 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 2 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 7 1 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 16 18 1 0 18 19 2 0 18 20 1 0 7 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 27 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 36 37 2 0 36 38 2 0 36 39 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL93744 > CCS(=O)(=O)CC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cn3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL513339 SciTegic04131216432D 38 40 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 1 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 18 20 1 0 20 21 2 0 20 22 1 0 12 23 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 31 38 2 0 38 27 1 0 M END > CHEMBL513339 > NCCC1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(NC(=O)CCO)c3 > Thrombin $$$$ CHEMBL382278 SciTegic04131216432D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 17 1 0 15 23 2 0 23 24 1 0 24 25 2 0 25 13 1 0 24 26 1 0 26 27 3 0 7 28 1 0 28 29 2 0 29 4 1 0 M END > CHEMBL382278 > NC(=N)c1ccc(NC(C(=O)O)c2cc(OC3CCOCC3)cc(c2)C#C)cc1 > Thrombin $$$$ CHEMBL309617 SciTegic04131216432D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 25 1 0 17 30 2 0 30 2 1 0 30 31 1 0 M END > CHEMBL309617 > Cc1c(F)c(Oc2cccc(c2)C(=N)N)nc(Oc3cccc(c3)n4ccnc4)c1F > Thrombin $$$$ CHEMBL395719 SciTegic04131216432D 38 40 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 5 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 1 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 16 26 1 0 26 27 1 0 27 28 2 0 27 29 2 0 27 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 7 37 1 0 37 38 2 0 38 4 1 0 M CHG 2 24 1 25 -1 M END > CHEMBL395719 > NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](CCc2cccc[n+]2[O-])NS(=O)(=O)Cc3ccccc3)cc1 > Thrombin $$$$ CHEMBL83798 SciTegic04131216432D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 27 1 0 17 33 2 0 33 2 1 0 33 34 1 0 M END > CHEMBL83798 > Cc1c(F)c(Oc2cccc(c2)C(=N)N)nc(Oc3cccc(c3)C(=O)N4CCCCC4)c1F > Thrombin $$$$ CHEMBL83431 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 20 22 1 0 22 23 2 0 22 24 1 0 14 25 2 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 2 0 29 12 1 0 29 30 1 0 10 31 2 0 31 6 1 0 M END > CHEMBL83431 > CCOC(=O)c1cccc(Oc2nc(Oc3cccc(c3)C(=N)N)c(F)c(C)c2F)c1 > Thrombin $$$$ CHEMBL162316 SciTegic04131216432D 30 32 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 10 12 1 0 13 12 1 1 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 13 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 M END > CHEMBL162316 > NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)NCCc2ccccc2)c3ccccc3 > Thrombin $$$$ CHEMBL163112 SciTegic04131216432D 34 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 10 12 1 0 13 12 1 1 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 19 27 1 0 27 28 1 0 28 16 1 0 13 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 M END > CHEMBL163112 > NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)c4ccccc4 > Thrombin $$$$ CHEMBL151985 SciTegic04131216432D 43 47 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 10 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 24 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 23 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 34 1 0 39 40 2 0 40 31 1 0 37 41 1 0 41 42 2 0 41 43 1 0 M END > CHEMBL151985 > CCOC(=O)CCC(=O)N(C1CCN(CC1)C(=N)C)c2ccc3c(c2)nc(C)n3Cc4ccc5ccc(cc5c4)C(=N)N > Thrombin $$$$ CHEMBL181701 SciTegic04131216432D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 2 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 8 16 1 0 16 17 1 0 17 18 1 0 18 16 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 22 1 0 27 28 2 0 28 19 1 0 24 29 1 0 29 30 2 0 29 31 1 0 M END > CHEMBL181701 > CN1CCc2ccc(cc2C1C(C)(C)C)C3CC3c4ccc5cc(ccc5c4)C(=N)N > Thrombin $$$$ CHEMBL182372 SciTegic04131216432D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 9 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 7 1 0 21 22 2 0 22 4 1 0 M END > CHEMBL182372 > NC(=N)c1ccc2cc(CCc3ccccc3)cc(Br)c2c1 > Thrombin $$$$ CHEMBL348671 SciTegic04131216432D 32 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 2 0 29 31 1 0 21 32 1 0 32 6 1 0 M END > CHEMBL348671 > CCOC(=O)N1C\C(=C/c2ccc(cc2)C(=N)N)\C(=O)\C(=C\c3ccc(cc3)C(=N)N)\C1 > Thrombin $$$$ CHEMBL345990 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 7 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 25 28 1 0 28 29 2 0 28 30 1 0 20 31 1 0 31 5 1 0 M END > CHEMBL345990 > COC(=O)C1C\C(=C/c2ccc(cc2)C(=N)N)\C(=O)\C(=C\c3ccc(cc3)C(=N)N)\C1 > Thrombin $$$$ CHEMBL150612 SciTegic04131216432D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 13 24 1 0 24 9 1 0 24 25 2 0 11 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 7 32 1 0 32 33 2 0 33 4 1 0 M END > CHEMBL150612 > NC(=N)c1ccc(\C=C/2\CC(C\C(=C/c3ccc(cc3)C(=N)N)\C2=O)c4ccccc4)cc1 > Thrombin $$$$ CHEMBL90741 SciTegic04131216432D 30 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 26 20 1 0 26 27 1 0 27 18 1 0 13 28 1 0 28 10 1 0 28 29 2 0 8 30 2 0 30 4 1 0 M END > CHEMBL90741 > NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4nc(Cl)ccc4s3)C2=O)c1 > Thrombin $$$$ CHEMBL156505 SciTegic04131216432D 41 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 10 2 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 22 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 30 31 1 0 31 32 2 0 31 33 2 0 31 34 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 38 40 1 0 38 41 1 0 M END > CHEMBL156505 > NC(=N)c1cccc(c1)c2[nH]c(O)nc2C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL327254 SciTegic04131216432D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 16 24 1 0 24 25 1 0 25 13 1 0 8 26 2 0 26 4 1 0 M END > CHEMBL327254 > NC(=N)c1cccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c1 > Thrombin $$$$ CHEMBL38054 SciTegic04131216432D 49 53 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 20 19 1 1 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 20 1 0 24 28 1 1 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 31 1 0 34 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 42 1 0 7 48 1 0 48 49 2 0 49 4 1 0 M END > CHEMBL38054 > NC(=N)c1ccc(CC(=O)N2CCN(CC2)C(=O)O[C@@H]3CCC[C@@H](CCC3)OC(=O)N4CCN(CC4)C(=O)NCCC5CCNCC5)cc1 > Thrombin $$$$ CHEMBL109251 SciTegic04131216432D 46 51 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 27 1 0 30 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 37 1 0 42 43 1 0 43 35 2 0 40 44 1 0 44 45 2 0 44 46 1 0 M END > CHEMBL109251 > NC(=N)c1ccc2oc(cc2c1)C(=O)N3CCN(CC3)C(=O)CCC(=O)N4CCN(CC4)C(=O)c5oc6ccc(cc6c5)C(=N)N > Thrombin $$$$ CHEMBL49358 SciTegic04131216432D 33 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 17 19 1 0 19 20 2 0 19 21 1 0 11 22 1 0 22 23 2 0 23 8 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 29 31 1 0 31 32 2 0 31 33 1 0 M END > CHEMBL49358 > NC(=O)CNC(=O)c1ccc(Oc2cccc(c2)C(=N)N)nc1Oc3cccc(c3)C(=N)N > Thrombin $$$$ CHEMBL330943 SciTegic04131216432D 34 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 2 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 23 33 1 0 33 34 2 0 34 20 1 0 M END > CHEMBL330943 > CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc(NC(=O)c3ccccc3)cc2 > Thrombin $$$$ CHEMBL350499 SciTegic04131216432D 36 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 4 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 13 15 1 0 15 16 2 0 15 17 1 0 4 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 32 33 1 0 33 34 2 0 33 35 2 0 33 36 1 0 M END > CHEMBL350499 > COCC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N > Thrombin $$$$ CHEMBL437307 SciTegic04131216432D 39 41 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 19 21 1 0 21 22 2 0 21 23 1 0 13 24 1 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 32 39 2 0 39 28 1 0 M END > CHEMBL437307 > NCCCC1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(NC(=O)CCN)c3 > Thrombin $$$$ CHEMBL351256 SciTegic04131216432D 38 42 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 12 1 0 23 18 1 0 15 24 1 1 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 31 1 0 35 36 2 0 36 28 1 0 7 37 1 0 37 38 2 0 38 4 1 0 M END > CHEMBL351256 > NC(=N)c1ccc(CC(=O)CN2C(=O)[C@H](CCc3ccccc23)NS(=O)(=O)c4ccc5OCCc5c4)cc1 > Thrombin $$$$ CHEMBL154512 SciTegic04131216432D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 4 24 1 0 24 25 1 0 25 2 2 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 30 32 1 0 32 33 2 0 32 34 1 0 M END > CHEMBL154512 > Cc1cc(C(=O)Nc2ccc(cc2)c3ccccc3C(F)(F)F)n(n1)c4cccc(c4)C(=N)N > Thrombin $$$$ CHEMBL162216 SciTegic04131216432D 31 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 18 19 1 0 19 20 2 0 19 21 2 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 17 28 1 0 28 12 1 0 28 29 2 0 7 30 1 0 30 31 2 0 31 4 1 0 M END > CHEMBL162216 > NC(=N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccccc3)C2=O)cc1 > Thrombin $$$$ CHEMBL202484 SciTegic04131216432D 43 47 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 19 21 1 0 21 22 2 0 21 23 1 0 13 24 1 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 28 29 2 3 29 30 1 0 30 31 1 0 31 32 1 0 32 33 2 3 33 28 1 0 31 34 1 0 34 35 2 0 34 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 36 1 0 41 42 1 0 42 30 1 0 42 43 2 0 M END > CHEMBL202484 > CCC(=O)N1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)C3=CC4C(C=C3)C(=O)c5ccccc5C4=O > Thrombin $$$$ CHEMBL346834 SciTegic04131216432D 41 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 22 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 30 31 1 0 31 32 2 0 31 33 2 0 31 34 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 38 40 1 0 38 41 1 0 M END > CHEMBL346834 > NC(=N)c1cccc(c1)n2cc(Br)cc2C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL210386 SciTegic04131216432D 45 47 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 6 10 2 0 10 11 1 0 11 12 2 0 12 4 1 0 11 13 1 0 13 14 1 0 13 15 1 0 10 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 20 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 33 1 0 36 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 2 3 43 44 1 0 43 45 1 0 M END > CHEMBL210386 > CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)N3CCN(CC3)C(=O)CN=C(N)N > Thrombin $$$$ CHEMBL82339 SciTegic04131216432D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 25 26 1 0 22 27 1 0 27 28 2 0 27 29 1 0 18 30 2 0 30 14 1 0 16 31 1 0 31 32 2 0 31 33 1 0 12 34 2 0 34 8 1 0 M END > CHEMBL82339 > CC1(C)CN=C(N1)c2cccc(Oc3cc(cc(Oc4cc(ccc4O)C(=N)N)n3)C(=O)O)c2 > Thrombin $$$$ CHEMBL1809251 SciTegic04131216432D 36 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 2 0 13 15 1 0 4 16 1 0 16 17 2 0 16 18 1 0 18 19 1 1 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 18 26 1 0 26 27 1 0 27 28 2 0 27 29 2 0 27 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 M END > CHEMBL1809251 > CCC[C@H](NCc1ccc(cc1)C(=N)N)C(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc2ccccc2 > Thrombin $$$$ CHEMBL366855 SciTegic04131216432D 41 45 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 8 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 22 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 21 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 32 1 0 37 38 2 0 38 29 1 0 35 39 1 0 39 40 2 0 39 41 1 0 M END > CHEMBL366855 > COC(=O)CCCN(C1CCN(CC1)C(=N)C)c2ccc3c(c2)nc(C)n3Cc4ccc5ccc(cc5c4)C(=N)N > Thrombin $$$$ CHEMBL45267 SciTegic04131216432D 35 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 1 1 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 30 33 1 0 33 34 2 0 33 35 1 0 M END > CHEMBL45267 > COC(=O)[C@H](Cc1cccc(c1)C(=N)N)[C@@H](C)NC(=O)c2ccc(cc2)c3ccc(cc3)C(=O)N > Thrombin $$$$ CHEMBL369583 SciTegic04131216432D 38 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 16 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 27 1 0 32 33 2 0 33 24 1 0 30 34 1 0 34 35 2 0 34 36 1 0 22 37 1 0 37 14 1 0 37 38 2 0 38 11 1 0 M END > CHEMBL369583 > CC(=N)N1CCC(CC1)Oc2ccc3nc(CCC(=O)O)n(Cc4ccc5ccc(cc5c4)C(=N)N)c3c2 > Thrombin $$$$ CHEMBL96917 SciTegic04131216432D 18 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > CHEMBL96917 > NC(=N)c1ccc2[nH]c(nc2c1)c3ccccc3 > Thrombin $$$$ CHEMBL92865 SciTegic04131216432D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 5 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 9 1 0 13 18 1 0 18 19 2 0 18 20 1 0 M END > CHEMBL92865 > Cc1ccc(c(O)c1)c2nc3cc(ccc3[nH]2)C(=N)N > Thrombin $$$$ CHEMBL26709 SciTegic04131216432D 42 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 13 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 29 34 1 0 34 35 1 0 35 26 1 0 24 36 1 0 36 37 2 0 37 21 1 0 36 38 1 0 38 39 1 0 38 40 1 0 38 41 1 0 9 42 2 0 42 4 1 0 M END > CHEMBL26709 > NC(=N)c1ccc(O)c(\C=C\CN(C(=O)CCC(=O)O)c2ccc(OC3CCN(CC(=O)O)CC3)c(c2)C(F)(F)F)c1 > Thrombin $$$$ CHEMBL433179 SciTegic04131216432D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 9 1 0 13 18 1 0 18 19 2 0 18 20 1 0 M END > CHEMBL433179 > Cc1ccc(O)c(c1)c2nc3cc(ccc3[nH]2)C(=N)N > Thrombin $$$$ CHEMBL92250 SciTegic04131216432D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 5 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 15 20 1 0 20 21 2 0 20 22 1 0 M CHG 2 20 1 22 -1 M END > CHEMBL92250 > NC(=N)c1ccc2[nH]c(nc2c1)c3cc(ccc3O)[N+](=O)[O-] > Thrombin $$$$ CHEMBL24630 SciTegic04131216432D 32 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 5 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 14 28 1 0 28 29 2 0 29 11 1 0 29 30 1 0 30 31 2 0 30 32 1 0 M CHG 2 30 1 32 -1 M END > CHEMBL24630 > CC(=N)N1CCC(CC1)Oc2ccc(NC\C=C\c3cccc(c3)C(=N)N)cc2[N+](=O)[O-] > Thrombin $$$$ CHEMBL96218 SciTegic04131216432D 32 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 1 0 10 11 2 0 11 3 1 0 8 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 16 15 1 1 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 26 27 1 0 23 28 1 0 28 29 2 0 28 30 1 0 19 31 1 0 31 16 1 0 31 32 2 0 M END > CHEMBL96218 > COc1ccc2sc(cc2n1)S(=O)(=O)N[C@H]3CCN(Cc4cc(ccc4N)C(=N)N)C3=O > Thrombin $$$$ CHEMBL92614 SciTegic04131216432D 31 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 27 21 1 0 27 28 2 0 28 18 1 0 13 29 1 0 29 10 1 0 29 30 2 0 8 31 2 0 31 4 1 0 M END > CHEMBL92614 > NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4nc(N)ccc4c3)C2=O)c1 > Thrombin $$$$ CHEMBL94139 SciTegic04131216432D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 10 1 0 14 19 1 0 19 20 2 0 19 21 1 0 M END > CHEMBL94139 > COc1cccc(c1O)c2nc3cc(ccc3[nH]2)C(=N)N > Thrombin $$$$ CHEMBL149410 SciTegic04131216432D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 13 24 1 0 24 9 1 0 24 25 2 0 11 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 7 32 1 0 32 33 2 0 33 4 1 0 M END > CHEMBL149410 > NC(=N)c1ccc(\C=C\2/CC(C\C(=C/c3ccc(cc3)C(=N)N)\C2=O)c4ccccc4)cc1 > Thrombin $$$$ CHEMBL109903 SciTegic04131216432D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 M END > CHEMBL109903 > NC(=N)c1ccc2oc(cc2c1)C(=O)N3CCN(CC3)C(=O)COc4ccccc4 > Thrombin $$$$ CHEMBL136591 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 6 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 19 1 0 27 22 1 0 25 28 1 0 28 29 2 0 28 30 1 0 M END > CHEMBL136591 > CCOC(=O)C(CCc1ccc(cc1)C(=N)N)Cn2cnc3ccc(cc23)C(=N)N > Thrombin $$$$ CHEMBL342036 SciTegic04131216432D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 4 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 2 1 0 30 25 1 0 27 31 1 0 31 32 2 0 31 33 1 0 M END > CHEMBL342036 > Cn1cc(CC(=O)Nc2ccc(cn2)c3ccccc3S(=O)(=O)N)c4cc(ccc14)C(=N)N > Thrombin $$$$ CHEMBL62836 SciTegic04131216432D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 17 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 15 1 0 24 25 1 0 25 13 1 0 M END > CHEMBL62836 > CC(C)COc1cccc(c1O)c2nc3cc(C(=N)N)c(F)cc3[nH]2 > Thrombin $$$$ CHEMBL342168 SciTegic04131216432D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 21 1 0 29 24 1 0 27 30 1 0 30 31 2 0 30 32 1 0 16 33 1 0 33 34 2 0 34 13 1 0 M END > CHEMBL342168 > CCNS(=O)(=O)c1ccccc1c2ccc(NC(=O)Cc3c[nH]c4ccc(cc34)C(=N)N)cc2 > Thrombin $$$$ CHEMBL112240 SciTegic04131216432D 54 60 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 33 1 0 36 39 1 0 39 40 2 0 39 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 2 0 48 43 1 0 48 49 1 0 49 41 1 0 45 50 1 0 50 51 2 0 50 52 1 0 28 53 1 0 53 54 2 0 54 25 1 0 M END > CHEMBL112240 > NC(=N)c1ccc2sc(cc2c1)C(=O)N3CCN(CC3)C(=O)COc4ccc(OCC(=O)N5CCN(CC5)C(=O)c6cc7cc(ccc7s6)C(=N)N)cc4 > Thrombin $$$$ CHEMBL156043 SciTegic04131216432D 27 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 6 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 M END > CHEMBL156043 > COC(=O)CC(CCc1ccc(cc1)C(=O)OC)c2cccc(c2)C(=N)N > Thrombin $$$$ CHEMBL445678 SciTegic04131216432D 44 46 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 1 0 14 10 1 0 13 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 29 30 1 0 30 31 2 0 30 32 2 0 30 33 1 0 13 34 1 0 34 35 1 0 34 36 1 0 34 37 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 41 43 1 0 41 44 1 0 M END > CHEMBL445678 > NC(=N)c1cccc(c1)C2=NOC(C2)(C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N)C(F)(F)F.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL436026 SciTegic04131216432D 28 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 12 18 1 0 18 19 2 0 19 9 1 0 6 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 24 26 1 0 26 27 2 0 26 28 1 0 M END > CHEMBL436026 > COC(=O)CC(CCc1ccc(NS(=O)(=O)C)cc1)c2cccc(c2)C(=N)N > Thrombin $$$$ CHEMBL290334 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 2 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 23 1 0 29 30 2 0 30 20 1 0 M END > CHEMBL290334 > CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc3OCC(=O)Nc3c2 > Thrombin $$$$ CHEMBL426501 SciTegic04131216432D 41 44 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 17 18 1 1 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 17 28 1 0 28 29 1 0 29 30 2 0 29 31 2 0 29 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 32 1 0 41 36 1 0 M END > CHEMBL426501 > NC(=N)NCCC(=O)N1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc4ccccc34 > Thrombin $$$$ CHEMBL49973 SciTegic04131216432D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 18 1 0 18 7 1 0 18 19 2 0 19 4 1 0 9 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 25 31 2 0 31 20 1 0 M END > CHEMBL49973 > NC(=N)c1ccc2[nH]c(c(Cc3ccccc3)c2c1)c4cc(Br)cc(CCC(=O)O)c4 > Thrombin $$$$ CHEMBL330496 SciTegic04131216432D 41 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 2 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 2 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 22 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 30 31 1 0 31 32 2 0 31 33 2 0 31 34 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 38 40 1 0 38 41 1 0 M END > CHEMBL330496 > CC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL347586 SciTegic04131216432D 25 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 10 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 19 21 1 0 21 22 2 0 21 23 1 0 7 24 1 0 24 25 2 0 25 4 1 0 M END > CHEMBL347586 > NC(=N)c1ccc(CCC(CC(=O)O)c2cccc(c2)C(=N)N)cc1 > Thrombin $$$$ CHEMBL316070 SciTegic04131216432D 47 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 13 21 1 0 21 10 1 0 13 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 28 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 36 37 1 0 37 38 2 0 37 39 2 0 37 40 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 44 46 1 0 44 47 1 0 M END > CHEMBL316070 > NC(=N)c1cccc(c1)C2=NOC(Cc3ccccc3)(C2)C(=O)Nc4ccc(cc4)c5ccccc5S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL82831 SciTegic04131216432D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 11 19 2 0 19 7 1 0 5 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 27 29 1 0 29 30 2 0 29 31 1 0 21 32 2 0 32 2 1 0 32 33 1 0 M END > CHEMBL82831 > Cc1c(F)c(Oc2cccc(Nc3ccccc3)c2)nc(Oc4cccc(c4)C(=N)N)c1F > Thrombin $$$$ CHEMBL38626 SciTegic04131216432D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 18 1 0 23 24 2 0 24 15 1 0 10 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 27 1 0 8 34 2 0 34 4 1 0 M END > CHEMBL38626 > NC(=N)c1cccc(CN(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N4CCCCCC4)c1 > Thrombin $$$$ CHEMBL332157 SciTegic04131216432D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 10 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 29 30 1 0 30 31 2 0 30 32 2 0 30 33 1 0 M END > CHEMBL332157 > NC(=N)c1cccc(c1)n2nnnc2C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N > Thrombin $$$$ CHEMBL1215085 SciTegic04131216432D 46 48 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 12 10 1 1 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 1 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 21 1 0 19 27 1 0 27 28 1 0 28 29 2 0 28 30 2 0 28 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 32 1 0 7 38 1 0 38 39 2 0 39 4 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL1215085 > NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)NS(=O)(=O)Cc4ccccc4)cc1.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL461629 SciTegic04131216432D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 1 0 5 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 2 1 0 23 18 1 0 20 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 M END > CHEMBL461629 > CN1C(=O)C(OCc2ccc(cc2)C(=N)N)Oc3cc(ccc13)C(=O)Nc4ccccc4 > Thrombin $$$$ CHEMBL170063 SciTegic04131216432D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 20 1 0 18 27 1 0 27 28 1 0 28 15 1 0 8 29 2 0 29 4 1 0 M END > CHEMBL170063 > NC(=N)c1ccc2c(ccn2CC(=O)N3CCC(Cc4cccc(F)c4)CC3)c1 > Thrombin $$$$ CHEMBL62753 SciTegic04131216432D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 15 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 13 1 0 22 23 1 0 23 11 1 0 M END > CHEMBL62753 > CCOc1cccc(c1O)c2nc3cc(C(=N)N)c(F)cc3[nH]2 > Thrombin $$$$ CHEMBL141259 SciTegic04131216432D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 20 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 M END > CHEMBL141259 > NC(=N)c1ccc2c(c1)ncn2CC(=O)Nc3ccc(cc3)c4ccccc4 > Thrombin $$$$ CHEMBL415907 SciTegic04131216432D 32 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 1 1 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 M END > CHEMBL415907 > COC(=O)[C@H](Cc1cccc(c1)C(=N)N)[C@@H](C)NC(=O)c2ccc(cc2)c3cccnc3 > Thrombin $$$$ CHEMBL331771 SciTegic04131216432D 39 42 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 12 10 1 1 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 1 20 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 19 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 25 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 32 1 0 7 38 1 0 38 39 2 0 39 4 1 0 M END > CHEMBL331771 > NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(=O)(=O)N)C(c3ccccc3)c4ccccc4)cc1 > Thrombin $$$$ CHEMBL369251 SciTegic04131216432D 37 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 26 1 0 31 32 2 0 32 23 1 0 29 33 1 0 33 34 2 0 33 35 1 0 21 36 1 0 36 14 1 0 36 37 2 0 37 11 1 0 M END > CHEMBL369251 > CC(=N)N1CCC(CC1)Oc2ccc3c4ccccc4n(Cc5ccc6ccc(cc6c5)C(=N)N)c3c2 > Thrombin $$$$ CHEMBL367166 SciTegic04131216432D 37 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 26 1 0 31 32 2 0 32 23 1 0 29 33 1 0 33 34 2 0 33 35 1 0 20 36 1 0 36 37 2 0 37 10 1 0 37 17 1 0 M END > CHEMBL367166 > NC(=N)c1ccc(cc1)n2c3ccccc3c4ccc(OCc5ccc6ccc(cc6c5)C(=N)N)cc24 > Thrombin $$$$ CHEMBL173622 SciTegic04131216432D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 24 26 1 0 16 27 1 0 27 13 1 0 27 28 2 0 28 10 1 0 7 29 1 0 29 30 2 0 30 4 1 0 M END > CHEMBL173622 > NC(=N)c1ccc(CNc2ccc3ccn(Cc4ccc(cc4)C(=N)N)c3c2)cc1 > Thrombin $$$$ CHEMBL433369 SciTegic04131216432D 45 47 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 6 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 17 19 1 0 6 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 33 35 1 0 35 36 2 0 35 37 2 0 35 38 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 M END > CHEMBL433369 > COC(=O)CC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cc3)c4cccc(c4)S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL523575 SciTegic04131216432D 33 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 8 7 1 1 8 9 1 0 9 10 1 1 9 11 1 0 11 12 1 0 8 13 1 0 13 14 2 0 13 15 1 0 16 15 1 1 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 16 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 28 31 1 0 31 32 2 0 31 33 1 0 M END > CHEMBL523575 > CCCS(=O)(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(cc1)C(=N)N > Thrombin $$$$ CHEMBL505986 SciTegic04131216432D 41 42 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 1 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 2 0 17 19 1 0 5 20 1 0 20 21 2 0 20 22 1 0 23 22 1 1 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 23 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 33 1 0 36 39 1 0 39 40 2 0 39 41 1 0 M END > CHEMBL505986 > CC[C@H](C)[C@H](NS(=O)(=O)Cc1ccccc1C(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCc2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL212310 SciTegic04131216432D 39 42 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 10 13 1 0 13 14 2 0 13 15 1 0 15 16 1 1 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 21 23 1 0 23 24 2 0 23 25 1 0 15 26 1 0 26 27 1 0 27 28 2 0 27 29 2 0 27 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 30 1 0 39 34 1 0 M END > CHEMBL212310 > NC(=N)NCCC1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc4ccccc34 > Thrombin $$$$ CHEMBL540713 SciTegic04131216432D 45 49 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 10 13 1 0 13 14 2 0 13 15 1 0 15 16 1 1 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 21 23 1 0 23 24 2 0 23 25 1 0 15 26 1 0 26 27 1 0 27 28 2 0 27 29 2 0 27 30 1 0 30 31 2 3 31 32 1 0 32 33 1 0 33 34 1 0 34 35 2 3 35 30 1 0 33 36 1 0 36 37 2 0 36 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 38 1 0 43 44 1 0 44 32 1 0 44 45 2 0 M END > CHEMBL540713 > NCCNC(=O)C1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)C3=CC4C(C=C3)C(=O)c5ccccc5C4=O > Thrombin $$$$ CHEMBL421808 SciTegic04131216432D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 4 24 1 0 24 25 1 0 25 2 2 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 30 32 1 0 32 33 2 0 32 34 1 0 M END > CHEMBL421808 > Cc1cc(C(=O)Nc2ncc(cn2)c3ccccc3S(=O)(=O)N)n(n1)c4cccc(c4)C(=N)N > Thrombin $$$$ CHEMBL192007 SciTegic04131216432D 39 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 24 32 1 0 32 33 2 0 32 34 1 0 20 35 2 0 35 36 1 0 36 37 2 0 37 13 1 0 37 18 1 0 11 38 1 0 38 39 2 0 39 8 1 0 M END > CHEMBL192007 > CC(=O)O.NC(=N)c1ccc(CN2C(=O)COc3cc(NC(=O)C(Cc4ccccc4)C(=O)O)ccc23)cc1 > Thrombin $$$$ CHEMBL315014 SciTegic04131216432D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 21 23 1 0 23 24 2 3 24 25 1 0 25 26 1 0 26 27 1 0 27 23 1 0 15 28 2 0 28 11 1 0 13 29 1 0 29 30 2 0 29 31 1 0 9 32 2 0 32 4 1 0 M END > CHEMBL315014 > NC(=N)c1ccc(O)c(Oc2cc(cc(Oc3cccc(c3)C4=NCCN4)n2)C(=O)O)c1 > Thrombin $$$$ CHEMBL157601 SciTegic04131216432D 22 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 16 18 1 0 18 19 2 0 18 20 1 0 7 21 1 0 21 22 2 0 22 4 1 0 M END > CHEMBL157601 > NC(=N)c1ccc(CCC(=O)c2cccc(c2)C(=N)N)cc1 > Thrombin $$$$ CHEMBL122765 SciTegic04131216432D 26 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 2 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 20 1 0 M END > CHEMBL122765 > C[C@H](NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc(Br)cc2 > Thrombin $$$$ CHEMBL328239 SciTegic04131216432D 46 48 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 6 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 17 19 1 0 6 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 28 29 1 0 26 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 36 37 2 0 36 38 2 0 36 39 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL328239 > COC(=O)CC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cc3C)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL94052 SciTegic04131216432D 44 46 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 5 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 14 16 1 0 16 17 2 0 16 18 1 0 5 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 25 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 33 34 1 0 34 35 2 0 34 36 2 0 34 37 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 41 43 1 0 41 44 1 0 M END > CHEMBL94052 > COCCC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL380221 SciTegic04131216432D 44 46 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 10 13 1 0 13 14 2 0 13 15 1 0 15 16 1 1 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 21 23 1 0 23 24 2 0 23 25 1 0 15 26 1 0 26 27 1 0 27 28 2 0 27 29 2 0 27 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 33 43 1 0 43 44 2 0 44 30 1 0 M END > CHEMBL380221 > NC(=N)NCCC1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc(NC(=O)CCNC(=N)N)cc3 > Thrombin $$$$ CHEMBL192663 SciTegic04131216432D 46 48 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 1 6 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 11 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 31 34 1 0 34 35 2 0 34 36 1 0 26 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 25 1 0 41 42 2 0 42 22 1 0 43 44 1 0 44 45 2 0 44 46 1 0 M END > CHEMBL192663 > CCOC(=O)[C@H](C)NC(=O)C(Cc1ccccc1)C(=O)Nc2ccc3N(Cc4ccc(cc4)C(=N)N)C(=O)COc3c2.CC(=O)O > Thrombin $$$$ CHEMBL193150 SciTegic04131216432D 48 50 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 24 32 1 0 32 33 2 0 32 34 1 0 35 34 1 1 35 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 35 41 1 0 41 42 2 0 41 43 1 0 20 44 2 0 44 45 1 0 45 46 2 0 46 13 1 0 46 18 1 0 11 47 1 0 47 48 2 0 48 8 1 0 M END > CHEMBL193150 > CC(=O)O.NC(=N)c1ccc(CN2C(=O)COc3cc(NC(=O)C(Cc4ccccc4)C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc23)cc1 > Thrombin $$$$ CHEMBL126012 SciTegic04131216432D 29 31 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 2 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 23 1 0 28 29 2 0 29 20 1 0 M END > CHEMBL126012 > C[C@H](NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc3ccccc3c2 > Thrombin $$$$ CHEMBL419651 SciTegic04131216432D 32 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 18 23 1 0 23 24 2 0 23 25 1 0 14 26 2 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 2 0 30 12 1 0 30 31 1 0 10 32 2 0 32 6 1 0 M END > CHEMBL419651 > CN(C)C(=O)c1cccc(Oc2nc(Oc3cc(ccc3O)C(=N)N)c(F)c(C)c2F)c1 > Thrombin $$$$ CHEMBL558594 SciTegic04131216432D 34 36 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 1 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 6 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 4 1 0 18 19 1 1 19 20 1 0 20 21 1 0 21 17 1 0 21 22 1 1 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 29 32 1 0 32 33 2 0 32 34 1 0 M END > CHEMBL558594 > Cl.CO[C@H]1C[C@@](O)(Cc2ccccc2)C(=O)N3[C@H]1CC[C@H]3C(=O)NCc4ccc(cc4)C(=N)N > Thrombin $$$$ CHEMBL119964 SciTegic04131216432D 38 42 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 18 2 0 23 16 1 1 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 32 34 1 0 34 35 2 0 34 36 1 0 26 37 1 0 37 23 1 0 37 38 2 0 M END > CHEMBL119964 > COc1ccc2ccc(cc2c1)S(=O)(=O)N(Cc3cc[nH]n3)[C@H]4CCN(Cc5cccc(c5)C(=N)N)C4=O > Thrombin $$$$ CHEMBL333891 SciTegic04131216432D 32 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 17 16 1 1 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 25 28 1 0 28 29 2 0 28 30 1 0 20 31 1 0 31 17 1 0 31 32 2 0 M END > CHEMBL333891 > COc1ccc2ccc(cc2c1)S(=O)(=O)N[C@H]3CCN(Cc4ccc(cc4)C(=N)N)C3=O > Thrombin $$$$ CHEMBL1160518 SciTegic04131216432D 47 48 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 29 31 2 0 31 25 1 0 15 32 1 0 32 10 1 0 32 33 2 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 44 46 1 0 44 47 1 0 M END > CHEMBL1160518 > NC(=N)c1cccc(c1)N2CCCCN(C3CCN(CC3)S(=O)(=O)c4cccc(N)c4)C2=O.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL211549 SciTegic04131216432D 43 46 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 17 18 1 1 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 17 28 1 0 28 29 1 0 29 30 2 0 29 31 2 0 29 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 34 1 0 43 38 1 0 M END > CHEMBL211549 > NC(=N)NCCC(=O)N1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)CCc3cccc4ccccc34 > Thrombin $$$$ CHEMBL360313 SciTegic04131216432D 33 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 1 0 11 12 1 0 7 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 13 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 M END > CHEMBL360313 > CCOc1ccc(cc1OCC)C(Nc2ccc(cc2)C(=N)N)C(=O)NCc3ccccc3 > Thrombin $$$$ CHEMBL180104 SciTegic04131216432D 46 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 1 0 6 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 5 27 2 0 27 28 1 0 28 29 2 0 29 3 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 32 1 0 27 38 1 0 38 39 2 0 38 40 2 0 38 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 41 1 0 M END > CHEMBL180104 > COc1cc(C(Nc2ccc(cc2)C(=N)N)C(=O)NCc3ccccc3)c(cc1OCc4ccccc4)S(=O)(=O)c5ccccc5 > Thrombin $$$$ CHEMBL541151 SciTegic04131216432D 41 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 5 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 2 0 21 15 1 0 21 22 1 0 22 13 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 28 30 1 0 30 31 2 0 30 32 1 0 8 33 1 0 33 34 2 0 34 5 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 38 40 1 0 38 41 1 0 M CHG 2 2 1 35 -1 M END > CHEMBL541151 > C[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(Cl)ccc3n2Cc4cccc(c4)C(=N)N)cc1.[O-]C(=O)C(F)(F)F > Thrombin $$$$ CHEMBL494715 SciTegic04131216432D 33 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 25 28 1 0 28 29 2 0 28 30 1 0 18 31 1 0 31 32 1 0 32 14 1 0 32 33 2 0 33 11 1 0 M END > CHEMBL494715 > CCOC(=O)CCC(=O)Nc1ccc2N(C)CC(C)(COc3ccc(cc3)C(=N)N)Oc2c1 > Thrombin $$$$ CHEMBL461191 SciTegic04131216432D 38 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 2 0 27 29 1 0 18 30 1 0 30 31 1 0 31 13 1 0 31 32 2 0 32 10 1 0 6 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 33 1 0 M END > CHEMBL461191 > CCOC(=O)C(C(=O)Nc1ccc2N(C)C(=O)C(OCc3ccc(cc3)C(=N)N)Oc2c1)c4ccccc4 > Thrombin $$$$ CHEMBL459941 SciTegic04131216432D 36 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 1 0 4 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 2 1 0 23 18 1 0 21 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 24 32 1 0 32 33 2 0 32 34 1 0 34 35 2 0 34 36 1 0 M END > CHEMBL459941 > CN1CC(C)(COc2ccc(cc2)C(=N)N)Oc3ccc(cc13)N(Cc4ccccc4)C(=O)C(=O)O > Thrombin $$$$ CHEMBL330964 SciTegic04131216432D 27 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 2 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 2 0 27 20 1 0 M END > CHEMBL330964 > CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc(Cl)c(Cl)c2 > Thrombin $$$$ CHEMBL332256 SciTegic04131216432D 33 36 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 17 16 1 1 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 27 28 1 0 24 29 1 0 29 30 2 0 29 31 1 0 20 32 1 0 32 17 1 0 32 33 2 0 M END > CHEMBL332256 > COc1ccc2ccc(cc2c1)S(=O)(=O)N[C@H]3CCN(Cc4cc(ccc4N)C(=N)N)C3=O > Thrombin $$$$ CHEMBL42899 SciTegic04131216432D 50 54 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 1 0 23 22 1 1 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 23 1 0 27 31 1 1 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 34 1 0 37 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 45 1 0 M END > CHEMBL42899 > NC(=N)c1ccc(cc1)C(=O)NCC2CCN(CC2)C(=O)O[C@@H]3CCC[C@@H](CCC3)OC(=O)N4CCN(CC4)C(=O)NCCC5CCNCC5 > Thrombin $$$$ CHEMBL104904 SciTegic04131216432D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 13 1 0 9 18 1 0 18 19 2 0 18 20 1 0 M END > CHEMBL104904 > COc1ccc2ccc(cc2c1c3cocc3)C(=N)N > Thrombin $$$$ CHEMBL326704 SciTegic04131216432D 33 36 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 18 17 1 1 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 27 29 1 0 29 30 2 0 29 31 1 0 21 32 1 0 32 18 1 0 32 33 2 0 M CHG 1 2 1 M END > CHEMBL326704 > C[n+]1ccc(cc1)c2ccc(cc2)S(=O)(=O)N[C@H]3CCN(Cc4cccc(c4)C(=N)N)C3=O > Thrombin $$$$ CHEMBL172147 SciTegic04131216432D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 22 24 1 0 24 25 2 0 24 26 1 0 17 27 1 0 27 14 1 0 27 28 2 0 28 11 1 0 8 29 2 0 29 4 1 0 M END > CHEMBL172147 > NC(=N)c1cccc(CNc2ccc3ccn(c4cccc(c4)C(=N)N)c3c2)c1 > Thrombin $$$$ CHEMBL315699 SciTegic04131216432D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 20 31 1 0 31 17 1 0 31 32 2 0 M END > CHEMBL315699 > COc1ccc2ccc(cc2c1)S(=O)(=O)NC3CCN(Cc4cccc(c4)C(=N)N)C3=O > Thrombin $$$$ CHEMBL210771 SciTegic04131216432D 39 42 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 10 13 1 0 13 14 2 0 13 15 1 0 15 16 1 1 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 21 23 1 0 23 24 2 0 23 25 1 0 15 26 1 0 26 27 1 0 27 28 2 0 27 29 2 0 27 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 33 1 0 38 39 2 0 39 30 1 0 M END > CHEMBL210771 > NC(=N)NCCC1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4c3 > Thrombin $$$$ CHEMBL351830 SciTegic04131216432D 37 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 10 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 29 30 1 0 30 31 2 0 30 32 2 0 30 33 1 0 13 34 1 0 34 35 1 0 34 36 1 0 34 37 1 0 M END > CHEMBL351830 > NC(=N)c1cccc(c1)c2noc(c2C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N)C(F)(F)F > Thrombin $$$$ CHEMBL209586 SciTegic04131216432D 35 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 21 1 0 10 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 29 1 0 8 35 2 0 35 4 1 0 M END > CHEMBL209586 > NC(=N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(cc2)C3CCCCC3)C(=O)N4CCNCC4)c1 > Thrombin $$$$ CHEMBL72527 SciTegic04131216432D 40 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 18 23 1 0 23 24 2 0 23 25 1 0 14 26 2 0 26 27 1 0 27 28 2 0 28 12 1 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 27 1 0 32 33 1 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 34 1 0 10 40 2 0 40 6 1 0 M END > CHEMBL72527 > CN(C)C(=O)c1cccc(Oc2nc(Oc3cc(ccc3O)C(=N)N)nc4c2nc(C)n4Cc5ccccc5)c1 > Thrombin $$$$ CHEMBL356016 SciTegic04131216432D 40 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 10 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 29 30 1 0 30 31 2 0 30 32 2 0 30 33 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 M END > CHEMBL356016 > NC(=N)c1cccc(c1)n2nccc2C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL92530 SciTegic04131216432D 30 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 15 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 26 27 1 0 27 19 1 0 14 28 1 0 28 11 1 0 28 29 2 0 9 30 2 0 30 4 1 0 M END > CHEMBL92530 > NC(=N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4ccncc4s3)C2=O)c1 > Thrombin $$$$ CHEMBL1159688 SciTegic04131216432D 46 48 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 12 10 1 1 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 1 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 19 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 25 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 32 1 0 7 38 1 0 38 39 2 0 39 4 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL1159688 > NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCC(=O)O)C(c3ccccc3)c4ccccc4)cc1.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL350657 SciTegic04131216432D 28 28 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 9 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 23 26 1 0 26 27 2 0 26 28 1 0 M END > CHEMBL350657 > CC(C)(C)OC(=O)N[C@@H](CO)C(=O)NCC(=O)NCc1ccc(cc1)C(=N)N > Thrombin $$$$ CHEMBL320934 SciTegic04131216432D 43 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 8 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 32 34 1 0 34 35 2 0 34 36 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 40 42 1 0 40 43 1 0 M END > CHEMBL320934 > CC(C)OC(=O)CN(CCOc1ccc(cc1)c2ccccc2S(=O)(=O)N)c3cccc(c3)C(=N)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL34887 SciTegic04131216432D 27 28 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 7 9 1 0 9 10 1 1 9 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 22 25 1 0 25 26 2 0 25 27 1 0 M END > CHEMBL34887 > COc1cccc(c1)[C@H](C)NC(=O)CNC(=O)Nc2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL360703 SciTegic04131216432D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 9 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 7 1 0 21 22 2 0 22 4 1 0 M END > CHEMBL360703 > NC(=N)c1ccc2cc(\C=C\c3ccccc3)cc(Br)c2c1 > Thrombin $$$$ CHEMBL340336 SciTegic04131216432D 39 43 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 24 16 1 1 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 33 35 1 0 35 36 2 0 35 37 1 0 27 38 1 0 38 24 1 0 38 39 2 0 M END > CHEMBL340336 > COc1ccc2ccc(cc2c1)S(=O)(=O)N(Cc3ccccc3)[C@H]4CCN(Cc5cccc(c5)C(=N)N)C4=O > Thrombin $$$$ CHEMBL158814 SciTegic04131216432D 31 32 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 1 17 18 1 0 16 19 1 0 19 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 24 1 0 7 30 1 0 30 31 2 0 31 4 1 0 M END > CHEMBL158814 > NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)CC2CCCCC2)cc1 > Thrombin $$$$ CHEMBL348038 SciTegic04131216432D 33 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 12 23 1 0 23 24 2 0 24 9 1 0 6 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 29 31 1 0 31 32 2 0 31 33 1 0 M END > CHEMBL348038 > COC(=O)CC(CCc1ccc(NS(=O)(=O)c2ccccc2)cc1)c3cccc(c3)C(=N)N > Thrombin $$$$ CHEMBL179941 SciTegic04131216432D 29 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 8 1 0 11 14 1 0 14 15 1 0 15 16 1 0 16 14 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 20 1 0 25 26 2 0 26 17 1 0 22 27 1 0 27 28 2 0 27 29 1 0 M END > CHEMBL179941 > CC(C)C1=NCCc2ccc(cc12)C3CC3c4ccc5cc(ccc5c4)C(=N)N > Thrombin $$$$ CHEMBL182800 SciTegic04131216432D 49 54 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 13 1 0 22 17 1 0 11 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 29 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 32 1 0 40 35 1 0 10 41 1 0 41 7 1 0 41 42 2 0 42 4 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 46 48 1 0 46 49 1 0 M END > CHEMBL182800 > NC(=N)c1ccc2scc(C(Cc3cccc4ccccc34)C(=O)Nc5ccc(cc5)n6cnc7ccccc67)c2c1.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL94799 SciTegic04131216432D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 12 1 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 20 23 1 0 23 24 2 0 23 25 1 0 7 26 1 0 26 27 2 0 27 4 1 0 M END > CHEMBL94799 > NC(=N)c1ccc(NC(=O)CC2CC(=NO2)c3ccc(cc3)C(=N)N)cc1 > Thrombin $$$$ CHEMBL53829 SciTegic04131216432D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 P 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 18 1 0 18 7 1 0 18 19 2 0 19 4 1 0 9 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 26 29 1 0 22 30 2 0 30 31 1 0 31 32 1 0 31 33 2 0 33 20 1 0 33 34 1 0 M END > CHEMBL53829 > NC(=N)c1ccc2[nH]c(c(Cc3ccccc3)c2c1)c4cc(CCOP(=O)(O)O)cc(Br)c4O > Thrombin $$$$ CHEMBL209334 SciTegic04131216432D 42 45 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 17 18 1 1 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 17 28 1 0 28 29 1 0 29 30 2 0 29 31 2 0 29 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 36 1 0 41 42 2 0 42 33 1 0 M END > CHEMBL209334 > NC(=N)NCCC(=O)N1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)Cc3ccc4ccccc4c3 > Thrombin $$$$ CHEMBL281591 SciTegic04131216432D 44 48 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 7 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 6 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 18 1 0 21 24 1 0 24 25 2 0 24 26 1 0 16 27 2 0 27 28 1 0 28 29 2 0 29 5 1 0 29 30 1 0 30 3 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 35 1 0 40 41 2 0 41 32 1 0 38 42 1 0 42 43 2 0 42 44 1 0 M END > CHEMBL281591 > CCc1nc2c(N(CC(=O)O)CC(=O)O)c(OC3CCN(CC3)C(=N)C)ccc2n1Cc4ccc5ccc(cc5c4)C(=N)N > Thrombin $$$$ CHEMBL552783 SciTegic04131216432D 41 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 5 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 15 1 0 21 22 1 0 22 13 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 28 30 1 0 30 31 2 0 30 32 1 0 8 33 1 0 33 34 2 0 34 5 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 38 40 1 0 38 41 1 0 M CHG 2 2 1 35 -1 M END > CHEMBL552783 > C[N+](C)(C)c1ccc(CNC(=O)c2cc3c(O)cccc3n2Cc4cccc(c4)C(=N)N)cc1.[O-]C(=O)C(F)(F)F > Thrombin $$$$ CHEMBL162635 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 19 21 1 0 21 22 2 0 21 23 1 0 11 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 6 30 1 0 30 31 1 0 31 3 1 0 M END > CHEMBL162635 > NCC1CCC(CNC(=O)C(NC(=O)c2cccc(c2)C(=N)N)c3ccccc3)CC1 > Thrombin $$$$ CHEMBL466530 SciTegic04131216432D 36 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 23 31 1 0 31 32 2 0 31 33 1 0 19 34 2 0 34 35 1 0 35 36 2 0 36 2 1 0 36 17 1 0 M END > CHEMBL466530 > CN1C(=O)C(Cc2ccc(cc2)C(=N)N)Oc3cc(NC(=O)C(Cc4ccccc4)C(=O)O)ccc13 > Thrombin $$$$ CHEMBL127278 SciTegic04131216432D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 2 0 8 9 1 0 9 10 2 0 10 2 1 0 10 11 1 0 11 12 2 0 11 13 1 0 6 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 18 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 M END > CHEMBL127278 > Cc1cc2[nH]c(cc2cc1C(=N)N)c3cccc(c3O)c4ccccc4 > Thrombin $$$$ CHEMBL421370 SciTegic04131216432D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 19 27 1 0 27 28 1 0 28 16 1 0 15 29 1 0 29 10 1 0 29 30 2 0 M END > CHEMBL421370 > NC(=N)c1cccc(c1)N2CCCCN(C3CCN(Cc4ccccc4)CC3)C2=O > Thrombin $$$$ CHEMBL327814 SciTegic04131216432D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 10 1 0 16 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 22 24 1 0 24 25 2 0 24 26 1 0 M END > CHEMBL327814 > NC(=N)N1CCC(CC1)N2CCCCN(C2=O)c3cccc(c3)C(=N)N > Thrombin $$$$ CHEMBL321944 SciTegic04131216432D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 13 2 0 16 18 1 0 18 19 2 0 18 20 2 0 18 21 1 0 9 22 1 0 22 23 2 0 22 24 1 0 M END > CHEMBL321944 > COc1ccc2ccc(cc2c1c3cnn(c3)S(=O)(=O)C)C(=N)N > Thrombin $$$$ CHEMBL420546 SciTegic04131216432D 32 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 15 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 19 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 14 30 1 0 30 11 1 0 30 31 2 0 9 32 2 0 32 4 1 0 M END > CHEMBL420546 > NC(=N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3ccc(s3)c4cccnc4)C2=O)c1 > Thrombin $$$$ CHEMBL326959 SciTegic04131216432D 32 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 17 16 1 1 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 20 31 1 0 31 17 1 0 31 32 2 0 M END > CHEMBL326959 > Cn1ccnc1c2ccc(cc2)S(=O)(=O)N[C@H]3CCN(Cc4cccc(c4)C(=N)N)C3=O > Thrombin $$$$ CHEMBL406295 SciTegic04131216432D 46 48 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 2 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 7 1 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 16 18 1 0 18 19 2 0 18 20 1 0 7 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 27 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 36 37 2 0 36 38 2 0 36 39 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL406295 > CCS(=O)(=O)CC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL156367 SciTegic04131216432D 26 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 13 15 1 0 15 16 2 0 15 17 1 0 6 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 22 24 1 0 24 25 2 0 24 26 1 0 M END > CHEMBL156367 > COC(=O)CC(CCc1cccc(c1)C(=N)N)c2cccc(c2)C(=N)N > Thrombin $$$$ CHEMBL211659 SciTegic04131216432D 40 43 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 1 0 16 17 1 1 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 22 24 1 0 24 25 2 0 24 26 1 0 16 27 1 0 27 28 1 0 28 29 2 0 28 30 2 0 28 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 34 1 0 39 40 2 0 40 31 1 0 M END > CHEMBL211659 > NC(=N)NCCCC1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4c3 > Thrombin $$$$ CHEMBL50090 SciTegic04131216432D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 7 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 23 15 2 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 20 31 1 0 31 32 2 0 31 33 1 0 M END > CHEMBL50090 > CN(C)C(=O)Cc1cc(Br)c(O)c(c1)c2[nH]c3ccc(cc3c2Cc4ccccc4)C(=N)N > Thrombin $$$$ CHEMBL331896 SciTegic04131216432D 32 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 17 16 1 1 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 20 31 1 0 31 17 1 0 31 32 2 0 M END > CHEMBL331896 > CNc1ccc2ccc(cc2c1)S(=O)(=O)N[C@H]3CCN(Cc4cccc(c4)C(=N)N)C3=O > Thrombin $$$$ CHEMBL111543 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 2 0 20 11 1 0 16 21 1 0 21 22 2 0 21 23 1 0 7 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 25 30 2 0 30 5 1 0 M END > CHEMBL111543 > CC(C)Oc1cc(NC(=O)c2ccc3cc(ccc3c2)C(=N)N)cc(OC(C)C)c1 > Thrombin $$$$ CHEMBL93536 SciTegic04131216432D 45 47 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 6 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 17 19 1 0 6 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 33 35 1 0 35 36 1 0 35 37 1 0 35 38 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 M END > CHEMBL93536 > COC(=O)CC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cc3)c4cccc(c4)C(F)(F)F.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL70328 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 9 31 2 0 31 4 1 0 M END > CHEMBL70328 > NC(=N)c1ccc(O)c(CCCNC(=O)c2ccc(cc2)c3cccc(c3)C(=O)N)c1 > Thrombin $$$$ CHEMBL279199 SciTegic04131216432D 34 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 7 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 3 14 15 1 0 15 16 2 3 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 28 29 1 0 26 30 1 0 30 31 2 0 30 32 1 0 17 33 1 0 33 13 1 0 33 34 2 0 M END > CHEMBL279199 > COc1cccc(c1)S(=O)(=O)NC2=CC=CN(CC(=O)NCc3ccc(cc3F)C(=N)N)C2=O > Thrombin $$$$ CHEMBL466588 SciTegic04131216432D 39 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 18 20 1 0 20 21 2 0 20 22 1 0 12 23 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 31 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 37 39 2 0 39 33 1 0 M END > CHEMBL466588 > NCCC1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(c3)c4cccc(Cl)c4 > Thrombin $$$$ CHEMBL379960 SciTegic04131216432D 44 46 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 6 10 2 0 10 11 1 0 11 12 2 0 12 4 1 0 11 13 1 0 13 14 1 0 13 15 1 0 10 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 20 19 1 1 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 20 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 33 1 0 36 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 M END > CHEMBL379960 > CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCN(CC3)C(=O)CCCN > Thrombin $$$$ CHEMBL378192 SciTegic04131216432D 44 46 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 10 13 1 0 13 14 2 0 13 15 1 0 15 16 1 1 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 21 23 1 0 23 24 2 0 23 25 1 0 15 26 1 0 26 27 1 0 27 28 2 0 27 29 2 0 27 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 34 44 2 0 44 30 1 0 M END > CHEMBL378192 > NC(=N)NCCC1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(NC(=O)CCNC(=N)N)c3 > Thrombin $$$$ CHEMBL156161 SciTegic04131216432D 27 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 12 17 1 0 17 18 2 0 18 9 1 0 6 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 M END > CHEMBL156161 > COC(=O)CC(CCc1ccc(NC(=N)N)cc1)c2cccc(c2)C(=N)N > Thrombin $$$$ CHEMBL198844 SciTegic04131216432D 28 30 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 17 16 1 1 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 17 1 0 15 22 2 0 22 23 1 0 23 24 2 0 24 13 1 0 23 25 1 0 25 26 3 0 7 27 1 0 27 28 2 0 28 4 1 0 M END > CHEMBL198844 > NC(=N)c1ccc(NC(C(=O)O)c2cc(O[C@H]3CCOC3)cc(c2)C#C)cc1 > Thrombin $$$$ CHEMBL84419 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 18 20 1 0 20 21 2 0 20 22 1 0 12 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 2 0 27 10 1 0 27 28 1 0 8 29 2 0 29 4 1 0 29 30 1 0 M END > CHEMBL84419 > CN(C)c1cccc(Oc2nc(Oc3cccc(c3)C(=N)N)c(F)c(C)c2F)c1C > Thrombin $$$$ CHEMBL82006 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 18 23 1 0 23 24 2 0 23 25 1 0 14 26 2 0 26 10 1 0 12 27 1 0 27 28 2 0 27 29 1 0 8 30 2 0 30 4 1 0 M END > CHEMBL82006 > NC(=N)c1cccc(Oc2cc(cc(Oc3cc(ccc3O)C(=N)N)n2)C(=O)O)c1 > Thrombin $$$$ CHEMBL350632 SciTegic04131216432D 35 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 10 12 1 0 13 12 1 1 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 13 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 M END > CHEMBL350632 > NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N2CCN(CC2)C(=O)c3ccccc3)c4ccccc4 > Thrombin $$$$ CHEMBL480133 SciTegic04131216432D 30 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 11 8 1 1 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 11 1 0 18 14 1 0 13 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 21 29 1 0 29 12 1 0 29 30 2 0 M END > CHEMBL480133 > Cl.NC(=N)c1ccc(cc1)[C@H]2C3C(C4CCCN24)C(=O)N(Cc5ccccc5)C3=O > Thrombin $$$$ CHEMBL44050 SciTegic04131216432D 35 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 1 1 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 31 33 1 0 33 34 2 0 33 35 1 0 M END > CHEMBL44050 > COC(=O)[C@H](Cc1cccc(c1)C(=N)N)[C@@H](C)NC(=O)c2ccc(cc2)c3cccc(c3)C(=O)N > Thrombin $$$$ CHEMBL37318 SciTegic04131216432D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 16 18 1 0 18 19 2 0 18 20 1 0 10 21 1 0 21 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 28 1 0 33 34 2 0 34 25 1 0 M END > CHEMBL37318 > CC1CCN(CC1)C(=O)N(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4c3 > Thrombin $$$$ CHEMBL182065 SciTegic04131216432D 29 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 8 1 0 14 11 1 1 14 15 1 0 15 16 1 0 16 14 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 20 1 0 25 26 2 0 26 17 1 0 22 27 1 0 27 28 2 0 27 29 1 0 M END > CHEMBL182065 > CC(C)C1=NCCc2ccc(cc12)[C@@H]3CC3c4ccc5cc(ccc5c4)C(=N)N > Thrombin $$$$ CHEMBL357795 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 24 26 1 0 16 27 1 0 27 9 1 0 27 28 2 0 7 29 1 0 29 30 2 0 30 4 1 0 M END > CHEMBL357795 > NC(=N)c1ccc(\C=C/2\CCCCCC\C(=C/c3ccc(cc3)C(=N)N)\C2=O)cc1 > Thrombin $$$$ CHEMBL150308 SciTegic04131216432D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 13 24 1 0 24 9 1 0 24 25 2 0 7 26 1 0 26 27 2 0 27 4 1 0 M END > CHEMBL150308 > NC(=N)c1ccc(\C=C\2/CCC\C(=C/c3ccc(cc3)C(=N)N)\C2=O)cc1 > Thrombin $$$$ CHEMBL151562 SciTegic04131216432D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 20 23 1 0 23 24 2 0 23 25 1 0 15 26 1 0 26 10 1 0 26 27 2 0 8 28 1 0 28 29 2 0 29 5 1 0 M END > CHEMBL151562 > C\N=C(/N)\c1ccc(\C=C/2\CCCC\C(=C\c3ccc(cc3)C(=N)N)\C2=O)cc1 > Thrombin $$$$ CHEMBL24508 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 14 28 1 0 28 29 2 0 29 11 1 0 29 30 1 0 M END > CHEMBL24508 > CC(=N)N1CCC(CC1)Oc2ccc(NC\C=C\c3cccc(c3)C(=N)N)cc2F > Thrombin $$$$ CHEMBL511761 SciTegic04131216432D 37 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 2 1 0 22 17 1 0 19 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 23 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 M END > CHEMBL511761 > CN1C(=O)C(Cc2ccc(cc2)C(=N)N)Oc3cc(ccc13)N(Cc4ccccc4)C(=O)CCC(=O)O > Thrombin $$$$ CHEMBL314535 SciTegic04131216432D 35 36 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 6 1 0 9 11 1 1 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 23 1 0 28 29 2 0 29 20 1 0 26 30 1 0 30 31 2 0 30 32 1 0 18 33 1 0 33 34 2 0 33 35 1 0 M END > CHEMBL314535 > Cl.Cl.CC(=N)N1CC[C@@H](C1)Oc2ccc(cc2)C(Cc3ccc4ccc(cc4c3)C(=N)N)C(=O)O > Thrombin $$$$ CHEMBL296618 SciTegic04131216432D 34 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 18 20 1 0 20 21 2 0 20 22 1 0 12 23 1 0 23 24 2 0 24 9 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 30 32 1 0 32 33 2 0 32 34 1 0 M END > CHEMBL296618 > NC(=O)CNC(=O)Nc1ccc(Oc2cccc(c2)C(=N)N)nc1Oc3cccc(c3)C(=N)N > Thrombin $$$$ CHEMBL51482 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 17 19 1 0 9 20 1 0 20 21 2 0 21 6 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 27 29 1 0 29 30 2 0 29 31 1 0 M END > CHEMBL51482 > CNC(=O)Nc1ccc(Oc2cccc(c2)C(=N)N)nc1Oc3cccc(c3)C(=N)N > Thrombin $$$$ CHEMBL50961 SciTegic04131216432D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 13 14 1 0 14 15 1 0 15 10 1 0 15 16 2 0 12 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 22 24 1 0 24 25 2 0 24 26 1 0 8 27 2 0 27 4 1 0 M END > CHEMBL50961 > NC(=N)c1cccc(OC2N=C(CNC2=O)Oc3cccc(n3)C(=N)N)c1 > Thrombin $$$$ CHEMBL350955 SciTegic04131216432D 32 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 18 19 1 0 19 20 2 0 19 21 2 0 19 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 17 29 1 0 29 12 1 0 29 30 2 0 7 31 1 0 31 32 2 0 32 4 1 0 M END > CHEMBL350955 > NC(=N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)cc1 > Thrombin $$$$ CHEMBL182959 SciTegic04131216432D 29 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 11 19 1 0 19 7 1 0 19 20 2 0 20 4 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 21 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 M END > CHEMBL182959 > NC(=N)c1ccc2cc(cc(Nc3ncccn3)c2c1)C4CC4c5ccccc5 > Thrombin $$$$ CHEMBL54311 SciTegic04131216432D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 9 1 0 13 18 1 0 18 19 2 0 18 20 1 0 M END > CHEMBL54311 > Cc1ccc(O)c(c1)c2cc3cc(ccc3[nH]2)C(=N)N > Thrombin $$$$ CHEMBL1159692 SciTegic04131216432D 46 48 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 6 5 1 1 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 7 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 6 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 22 1 0 26 27 1 1 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 34 37 1 0 37 38 2 0 37 39 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL1159692 > COC(=O)N[C@H](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[C@H]3C(=O)NCc4ccc(cc4)C(=N)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL181595 SciTegic04131216432D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 9 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 19 27 1 0 27 7 1 0 27 28 2 0 28 4 1 0 M END > CHEMBL181595 > NC(=N)c1ccc2cc(CCc3ccccc3)cc(Nc4ncccn4)c2c1 > Thrombin $$$$ CHEMBL152276 SciTegic04131216432D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 4 21 1 0 21 22 1 0 22 2 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 27 29 1 0 29 30 2 0 29 31 1 0 M END > CHEMBL152276 > Cc1cc(C(=O)Nc2ccc(cc2)c3ccccc3F)n(n1)c4cccc(c4)C(=N)N > Thrombin $$$$ CHEMBL351329 SciTegic04131216432D 29 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 14 19 1 0 19 20 2 0 20 11 1 0 6 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 25 27 1 0 27 28 2 0 27 29 1 0 M END > CHEMBL351329 > COC(=O)CC(CCCCc1ccc(NC(=N)N)cc1)c2cccc(c2)C(=N)N > Thrombin $$$$ CHEMBL1159689 SciTegic04131216432D 48 51 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 12 10 1 1 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 1 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 19 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 27 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 34 1 0 7 40 1 0 40 41 2 0 41 4 1 0 42 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 45 47 1 0 45 48 1 0 M END > CHEMBL1159689 > NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Nc3ccccc3)C(c4ccccc4)c5ccccc5)cc1.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL1808955 SciTegic04131216432D 38 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 9 1 0 7 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 30 33 1 0 33 34 2 0 33 35 1 0 23 36 1 0 36 37 1 0 37 19 1 0 37 38 2 0 38 16 1 0 M END > CHEMBL1808955 > CCOC(=O)CN(Cc1cccc(F)c1)c2ccc3N(C)CC(C)(COc4ccc(cc4)C(=N)N)Oc3c2 > Thrombin $$$$ CHEMBL324337 SciTegic04131216432D 36 39 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 21 16 1 1 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 30 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 21 1 0 35 36 2 0 M END > CHEMBL324337 > COc1ccc2ccc(cc2c1)S(=O)(=O)N(CC(=O)O)[C@H]3CCN(Cc4cccc(c4)C(=N)N)C3=O > Thrombin $$$$ CHEMBL358835 SciTegic04131216432D 38 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 18 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 27 29 1 0 29 30 2 0 29 31 1 0 20 32 1 0 32 33 1 0 32 34 1 0 32 35 1 0 14 36 1 0 36 37 1 0 36 38 2 0 38 11 1 0 M END > CHEMBL358835 > CS(=O)(=O)c1ccccc1c2ccc(NC(=O)c3cc(nn3c4cccc(c4)C(=N)N)C(F)(F)F)c(F)c2 > Thrombin $$$$ CHEMBL68101 SciTegic04131216432D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 16 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 9 27 2 0 27 4 1 0 M END > CHEMBL68101 > NC(=N)c1ccc(O)c(CCCNC(=O)c2ccc(s2)c3ccccn3)c1 > Thrombin $$$$ CHEMBL82127 SciTegic04131216432D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 18 20 1 0 20 21 2 0 20 22 1 0 12 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 2 0 27 10 1 0 27 28 1 0 8 29 2 0 29 4 1 0 M END > CHEMBL82127 > CC(=O)c1cccc(Oc2nc(Oc3cccc(c3)C(=N)N)c(F)c(C)c2F)c1 > Thrombin $$$$ CHEMBL82925 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 16 21 1 0 21 22 2 0 21 23 1 0 12 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 2 0 28 10 1 0 28 29 1 0 8 30 2 0 30 4 1 0 M END > CHEMBL82925 > CN(C)c1cccc(Oc2nc(Oc3cc(ccc3O)C(=N)N)c(F)c(C)c2F)c1 > Thrombin $$$$ CHEMBL1809256 SciTegic04131216432D 35 36 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 7 1 1 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 8 20 1 0 20 21 2 0 20 22 1 0 22 23 1 1 23 24 1 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 30 33 1 0 33 34 2 0 33 35 1 0 M END > CHEMBL1809256 > NC(=N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)[C@H](CO)NCc2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL1809238 SciTegic04131216432D 48 52 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 12 10 1 1 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 1 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 24 1 0 27 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 19 36 1 0 36 37 1 0 37 38 2 0 37 39 2 0 37 40 1 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 41 1 0 7 47 1 0 47 48 2 0 48 4 1 0 M END > CHEMBL1809238 > NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)N3CCN(CC3)c4ncccn4)NS(=O)(=O)Cc5ccccc5)cc1 > Thrombin $$$$ CHEMBL369165 SciTegic04131216432D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 15 18 1 0 18 19 2 0 18 20 1 0 10 21 1 0 21 22 2 0 22 7 1 0 22 23 1 0 23 5 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 28 1 0 33 34 2 0 34 25 1 0 31 35 1 0 35 36 2 0 35 37 1 0 M END > CHEMBL369165 > CCC(C)c1nc2ccc(OC3CCN(CC3)C(=N)C)cc2n1Cc4ccc5ccc(cc5c4)C(=N)N > Thrombin $$$$ CHEMBL366535 SciTegic04131216432D 41 45 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 8 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 30 1 0 35 36 2 0 36 27 1 0 33 37 1 0 37 38 2 0 37 39 1 0 25 40 1 0 40 21 1 0 40 41 2 0 41 18 1 0 M END > CHEMBL366535 > COC(=O)C(C)CN(C1CCN(CC1)C(=N)C)c2ccc3nc(C)n(Cc4ccc5ccc(cc5c4)C(=N)N)c3c2 > Thrombin $$$$ CHEMBL355796 SciTegic04131216432D 43 47 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 10 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 32 1 0 37 38 2 0 38 29 1 0 35 39 1 0 39 40 2 0 39 41 1 0 27 42 1 0 42 23 1 0 42 43 2 0 43 20 1 0 M END > CHEMBL355796 > CCOC(=O)CCC(=O)N(C1CCN(CC1)C(=N)C)c2ccc3nc(C)n(Cc4ccc5ccc(cc5c4)C(=N)N)c3c2 > Thrombin $$$$ CHEMBL177142 SciTegic04131216432D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 9 20 1 0 20 21 2 0 21 6 1 0 21 22 1 0 22 4 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 27 1 0 32 33 2 0 33 24 1 0 30 34 1 0 34 35 2 0 34 36 1 0 M END > CHEMBL177142 > CC(C)c1nc2ccc(OC3CCN(CC3)C(=N)C)cc2n1Cc4ccc5ccc(cc5c4)C(=N)N > Thrombin $$$$ CHEMBL24263 SciTegic04131216432D 47 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 14 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 29 31 1 0 31 32 2 0 31 33 1 0 21 34 1 0 34 35 2 0 34 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 40 42 1 0 39 43 1 0 43 44 2 0 44 36 1 0 43 45 1 0 45 46 2 0 45 47 1 0 M END > CHEMBL24263 > CC(=N)N1CCC(CC1)Oc2ccc(cc2C(F)(F)F)N(C\C=C\c3cccc(c3)C(=N)N)C(=O)c4ccc(C(=O)O)c(c4)C(=O)O > Thrombin $$$$ CHEMBL93741 SciTegic04131216432D 30 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 21 1 0 26 27 2 0 27 18 1 0 13 28 1 0 28 10 1 0 28 29 2 0 8 30 2 0 30 4 1 0 M END > CHEMBL93741 > NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4cccnc4c3)C2=O)c1 > Thrombin $$$$ CHEMBL151661 SciTegic04131216432D 32 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 2 0 29 31 1 0 21 32 1 0 32 6 1 0 M END > CHEMBL151661 > CCOC(=O)N1C\C(=C\c2ccc(cc2)C(=N)N)\C(=O)\C(=C\c3ccc(cc3)C(=N)N)\C1 > Thrombin $$$$ CHEMBL345492 SciTegic04131216432D 32 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 2 0 29 31 1 0 21 32 1 0 32 6 1 0 M END > CHEMBL345492 > CCOC(=O)N1C\C(=C\c2ccc(cc2)C(=N)N)\C(=O)\C(=C/c3ccc(cc3)C(=N)N)\C1 > Thrombin $$$$ CHEMBL327636 SciTegic04131216432D 30 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 21 1 0 26 27 2 0 27 18 1 0 13 28 1 0 28 10 1 0 28 29 2 0 8 30 2 0 30 4 1 0 M END > CHEMBL327636 > NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccncc4c3)C2=O)c1 > Thrombin $$$$ CHEMBL431267 SciTegic04131216432D 31 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 15 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 2 0 27 21 1 0 27 28 1 0 28 19 1 0 14 29 1 0 29 11 1 0 29 30 2 0 9 31 2 0 31 4 1 0 M END > CHEMBL431267 > NC(=N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4nc(Cl)ccc4s3)C2=O)c1 > Thrombin $$$$ CHEMBL94254 SciTegic04131216432D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 19 13 1 0 19 20 1 0 M END > CHEMBL94254 > NC(=N)c1ccc2[nH]c(nc2c1)c3cc(Br)ccc3O > Thrombin $$$$ CHEMBL96493 SciTegic04131216432D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 3 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 10 1 0 14 19 1 0 19 20 2 0 19 21 1 0 M END > CHEMBL96493 > COc1ccc(O)c(c1)c2nc3cc(ccc3[nH]2)C(=N)N > Thrombin $$$$ CHEMBL93269 SciTegic04131216432D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 13 1 0 19 20 1 0 M END > CHEMBL93269 > NC(=N)c1ccc2[nH]c(nc2c1)c3c(O)cccc3O > Thrombin $$$$ CHEMBL328893 SciTegic04131216432D 31 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 15 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 21 1 0 27 28 1 0 28 19 1 0 14 29 1 0 29 11 1 0 29 30 2 0 9 31 2 0 31 4 1 0 M END > CHEMBL328893 > NC(=N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4c(Cl)nccc4s3)C2=O)c1 > Thrombin $$$$ CHEMBL182546 SciTegic04131216432D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 9 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 20 1 0 19 25 1 0 25 7 1 0 25 26 2 0 26 4 1 0 M END > CHEMBL182546 > NC(=N)c1ccc2cc(CCc3ccccc3)cc(c4cocc4)c2c1 > Thrombin $$$$ CHEMBL26299 SciTegic04131216432D 43 45 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 16 21 1 0 21 22 2 0 21 23 1 0 10 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 29 1 0 32 35 1 0 35 36 2 0 35 37 1 0 27 38 1 0 38 39 2 0 39 24 1 0 38 40 1 0 40 41 1 0 40 42 1 0 40 43 1 0 M END > CHEMBL26299 > CCOC(=O)CCC(=O)N(C\C=C\c1cc(ccc1O)C(=N)N)c2ccc(OC3CCN(CC3)C(=N)C)c(c2)C(F)(F)F > Thrombin $$$$ CHEMBL356862 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 22 25 1 0 25 26 2 0 25 27 1 0 17 28 1 0 28 9 1 0 28 29 2 0 7 30 1 0 30 31 2 0 31 4 1 0 M END > CHEMBL356862 > NC(=N)c1ccc(\C=C/2\CCCCCCC\C(=C/c3ccc(cc3)C(=N)N)\C2=O)cc1 > Thrombin $$$$ CHEMBL150277 SciTegic04131216432D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 13 24 1 0 24 9 1 0 24 25 2 0 7 26 1 0 26 27 2 0 27 4 1 0 M END > CHEMBL150277 > NC(=N)c1ccc(\C=C/2\CCC\C(=C\c3ccc(cc3)C(=N)N)\C2=O)cc1 > Thrombin $$$$ CHEMBL355969 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 22 25 1 0 25 26 2 0 25 27 1 0 17 28 1 0 28 9 1 0 28 29 2 0 7 30 1 0 30 31 2 0 31 4 1 0 M END > CHEMBL355969 > NC(=N)c1ccc(\C=C/2\CCCCCCC\C(=C\c3ccc(cc3)C(=N)N)\C2=O)cc1 > Thrombin $$$$ CHEMBL151293 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 7 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 25 28 1 0 28 29 2 0 28 30 1 0 20 31 1 0 31 5 1 0 M END > CHEMBL151293 > COC(=O)C1C\C(=C\c2ccc(cc2)C(=N)N)\C(=O)\C(=C\c3ccc(cc3)C(=N)N)\C1 > Thrombin $$$$ CHEMBL160958 SciTegic04131216432D 41 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 4 24 2 0 24 25 1 0 25 2 2 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 30 32 1 0 32 33 2 0 32 34 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 38 40 1 0 38 41 1 0 M END > CHEMBL160958 > Cc1oc(C(=O)Nc2ccc(cc2)c3ccccc3S(=O)(=O)N)c(n1)c4cccc(c4)C(=N)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL138956 SciTegic04131216432D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 2 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 20 1 0 28 23 1 0 26 29 1 0 29 30 2 0 29 31 1 0 15 32 1 0 32 33 2 0 33 12 1 0 M END > CHEMBL138956 > CNS(=O)(=O)c1ccccc1c2ccc(NC(=O)Cc3c[nH]c4ccc(cc34)C(=N)N)cc2 > Thrombin $$$$ CHEMBL341920 SciTegic04131216432D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 I 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 27 28 1 0 28 29 2 0 28 30 2 0 28 31 1 0 10 32 1 0 32 7 1 0 32 33 2 0 33 4 1 0 M END > CHEMBL341920 > NC(=N)c1ccc2[nH]cc(CC(=O)Nc3ccc(cc3I)c4ccccc4S(=O)(=O)N)c2c1 > Thrombin $$$$ CHEMBL26370 SciTegic04131216432D 27 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 I 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 19 23 1 0 23 24 2 0 23 25 1 0 7 26 1 0 26 27 2 0 27 4 1 0 M END > CHEMBL26370 > NC(=N)c1ccc(OCCCCCCOc2ccc(cc2I)C(=N)N)cc1 > Thrombin $$$$ CHEMBL343380 SciTegic04131216432D 35 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 22 1 0 30 25 1 0 28 31 1 0 31 32 2 0 31 33 1 0 17 34 1 0 34 35 2 0 35 14 1 0 M END > CHEMBL343380 > CCCNS(=O)(=O)c1ccccc1c2ccc(NC(=O)Cc3c[nH]c4ccc(cc34)C(=N)N)cc2 > Thrombin $$$$ CHEMBL48595 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 17 19 1 0 9 20 1 0 20 21 2 0 21 6 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 27 29 1 0 29 30 2 0 29 31 1 0 M END > CHEMBL48595 > CS(=O)(=O)Nc1ccc(Oc2cccc(c2)C(=N)N)nc1Oc3cccc(c3)C(=N)N > Thrombin $$$$ CHEMBL49295 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 14 16 1 0 16 17 2 0 16 18 1 0 8 19 1 0 19 20 2 0 20 5 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 M END > CHEMBL49295 > CC(=O)Nc1ccc(Oc2cccc(c2)C(=N)N)nc1Oc3cccc(c3)C(=N)N > Thrombin $$$$ CHEMBL50909 SciTegic04131216432D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 17 28 2 0 28 2 1 0 28 29 1 0 M END > CHEMBL50909 > Cc1c(F)c(Nc2cccc(c2)C(=N)N)nc(Oc3cccc(c3)C(=N)N)c1F > Thrombin $$$$ CHEMBL210815 SciTegic04131216432D 37 40 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 19 21 1 0 21 22 2 0 21 23 1 0 13 24 1 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 31 1 0 36 37 2 0 37 28 1 0 M END > CHEMBL210815 > NCCCC1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4c3 > Thrombin $$$$ CHEMBL81844 SciTegic04131216432D 33 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 11 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 1 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 21 1 0 19 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 7 32 1 0 32 33 2 0 33 4 1 0 M END > CHEMBL81844 > NC(=N)c1ccc(OCC[C@H]2CCCCN2C(=O)[C@@H](CC3CCCCC3)NCC(=O)O)cc1 > Thrombin $$$$ CHEMBL323387 SciTegic04131216432D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 4 1 0 9 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 3 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 25 1 0 24 30 1 0 30 20 1 0 30 31 2 0 31 17 1 0 M END > CHEMBL323387 > NC(=N)c1ccc2cc(ccc2c1)C(=O)Nc3ccc4CCN=C(C5CCCC5)c4c3 > Thrombin $$$$ CHEMBL160580 SciTegic04131216432D 31 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 9 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 2 0 29 31 1 0 M END > CHEMBL160580 > CC(C)(C)OC(=O)NC(CCC(=O)O)C(=O)NCC(=O)NCc1ccc(cc1)C(=N)N > Thrombin $$$$ CHEMBL297961 SciTegic04131216432D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 2 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 10 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 15 28 1 0 28 29 2 0 28 30 1 0 M END > CHEMBL297961 > Cc1cc(Br)c(O)c(c1)c2[nH]c3ccc(cc3c2CCCc4ccccc4)C(=N)N > Thrombin $$$$ CHEMBL19731 SciTegic04131216432D 33 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 5 17 1 0 17 18 2 0 17 19 1 0 19 2 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 28 31 1 0 31 32 2 0 31 33 1 0 M END > CHEMBL19731 > CC1=CC=C(NS(=O)(=O)Cc2ccccc2)C(=O)N1CC(=O)NCc3ccc(cc3)C(=N)N > Thrombin $$$$ CHEMBL377361 SciTegic04131216432D 48 52 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 18 19 1 1 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 24 26 1 0 26 27 2 0 26 28 1 0 18 29 1 0 29 30 1 0 30 31 2 0 30 32 2 0 30 33 1 0 33 34 2 3 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 3 38 33 1 0 36 39 1 0 39 40 2 0 39 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 41 1 0 46 47 1 0 47 35 1 0 47 48 2 0 M END > CHEMBL377361 > NC(=N)NCCNC(=O)C1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)C3=CC4C(C=C3)C(=O)c5ccccc5C4=O > Thrombin $$$$ CHEMBL212538 SciTegic04131216432D 38 40 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 6 10 2 0 10 11 1 0 11 12 2 0 12 4 1 0 11 13 1 0 13 14 1 0 13 15 1 0 10 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 20 19 1 1 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 20 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 33 1 0 M END > CHEMBL212538 > CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCNCC3 > Thrombin $$$$ CHEMBL360894 SciTegic04131216432D 46 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 11 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 27 28 1 0 25 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 29 1 0 37 32 1 0 10 38 1 0 38 7 1 0 38 39 2 0 39 4 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL360894 > NC(=N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)Nc4ccc(cc4F)n5cnc6ccccc56)c2c1.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL73774 SciTegic04131216432D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 18 1 0 24 25 1 0 25 16 1 0 9 26 2 0 26 4 1 0 M END > CHEMBL73774 > NC(=N)c1ccc(O)c(\C=C\CNC(=O)c2cc3nnc(O)cc3s2)c1 > Thrombin $$$$ CHEMBL81893 SciTegic04131216432D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 27 1 0 17 32 2 0 32 2 1 0 32 33 1 0 M END > CHEMBL81893 > Cc1c(F)c(Oc2cccc(c2)C(=N)N)nc(Oc3cccc(c3)C(=O)N4CCCC4)c1F > Thrombin $$$$ CHEMBL83175 SciTegic04131216432D 34 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 3 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 19 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 23 25 1 0 13 26 2 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 2 0 30 11 1 0 30 31 1 0 7 32 1 0 32 33 2 0 32 34 1 0 M END > CHEMBL83175 > COc1c(O)cc(cc1Oc2nc(Oc3cccc(c3)C(=O)N(C)C)c(F)c(C)c2F)C(=N)N > Thrombin $$$$ CHEMBL79929 SciTegic04131216432D 32 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 20 24 2 0 24 16 1 0 24 25 1 0 14 26 2 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 2 0 30 12 1 0 30 31 1 0 10 32 2 0 32 6 1 0 M END > CHEMBL79929 > CN(C)C(=O)c1cccc(Oc2nc(Oc3cccc(C(=N)N)c3O)c(F)c(C)c2F)c1 > Thrombin $$$$ CHEMBL1229259 SciTegic04131216432D 39 41 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 7 1 1 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 8 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 22 1 0 26 27 1 1 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 34 37 1 0 37 38 2 0 37 39 1 0 M END > CHEMBL1229259 > NC(=N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(=N)N > Thrombin $$$$ CHEMBL457391 SciTegic04131216432D 25 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 16 21 1 0 21 22 2 0 21 23 1 0 7 24 1 0 24 25 2 0 25 4 1 0 M END > CHEMBL457391 > CC(C)c1ccc(CCNS(=O)(=O)c2cc(ccc2Cl)C(=N)N)cc1 > Thrombin $$$$ CHEMBL358910 SciTegic04131216432D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 1 0 14 25 1 0 25 9 1 0 25 26 2 0 7 27 1 0 27 28 2 0 28 4 1 0 M END > CHEMBL358910 > NC(=N)c1ccc(\C=C/2\CCCC\C(=C\c3ccc(cc3)C(=O)N)\C2=O)cc1 > Thrombin $$$$ CHEMBL598213 SciTegic04131216432D 24 24 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 7 1 0 11 12 1 1 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 1 0 M END > CHEMBL598213 > Cl.CCCC(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL601043 SciTegic04131216432D 28 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 3 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 7 8 1 1 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 11 1 0 15 16 1 1 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 23 26 1 0 26 27 2 0 26 28 1 0 M END > CHEMBL601043 > Cl.Cl.CC(C)(C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL174456 SciTegic04131216432D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 18 26 1 0 26 27 1 0 27 15 1 0 8 28 2 0 28 4 1 0 M END > CHEMBL174456 > NC(=N)c1ccc2c(ccn2CC(=O)N3CCC(Cc4ccccc4)CC3)c1 > Thrombin $$$$ CHEMBL604301 SciTegic04131216432D 26 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 9 1 0 13 14 1 1 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 24 26 1 0 M END > CHEMBL604301 > Cl.CC(C)(C)CC(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL302913 SciTegic04131216432D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 2 0 10 11 1 0 11 12 2 0 12 4 1 0 12 13 1 0 8 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 20 1 0 18 25 2 0 25 14 1 0 25 26 1 0 M END > CHEMBL302913 > NC(=N)c1cc2[nH]c(nc2cc1F)c3cccc(OC4CCCC4)c3O > Thrombin $$$$ CHEMBL45298 SciTegic04131216432D 31 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 1 1 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 27 1 0 M END > CHEMBL45298 > COC(=O)[C@H](Cc1cccc(c1)C(=N)N)[C@@H](C)NC(=O)c2ccc(cc2)c3ncc[nH]3 > Thrombin $$$$ CHEMBL46708 SciTegic04131216432D 33 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 3 0.0000 0.0000 0.0000 O 0 5 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 1 1 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 32 33 1 0 M CHG 2 32 1 33 -1 M END > CHEMBL46708 > COC(=O)[C@H](Cc1cccc(c1)C(=N)N)[C@@H](C)NC(=O)c2ccc(cc2)c3cccc[n+]3[O-] > Thrombin $$$$ CHEMBL45307 SciTegic04131216432D 31 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 1 1 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 27 1 0 M END > CHEMBL45307 > COC(=O)[C@H](Cc1cccc(c1)C(=N)N)[C@@H](C)NC(=O)c2ccc(cc2)n3ccnc3 > Thrombin $$$$ CHEMBL295010 SciTegic04131216432D 32 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 1 1 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 M END > CHEMBL295010 > COC(=O)[C@H](Cc1cccc(c1)C(=N)N)[C@@H](C)NC(=O)c2ccc(cc2)c3ccccn3 > Thrombin $$$$ CHEMBL109627 SciTegic04131216432D 46 51 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 34 1 0 37 40 1 0 40 41 2 0 41 42 1 0 42 43 1 0 43 44 2 0 44 40 1 0 28 45 1 0 45 46 2 0 46 25 1 0 M END > CHEMBL109627 > NC(=N)c1ccc2oc(cc2c1)C(=O)N3CCN(CC3)C(=O)COc4ccc(OCC(=O)Nc5ccc(cc5)c6c[nH]cn6)cc4 > Thrombin $$$$ CHEMBL52479 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 17 19 1 0 9 20 1 0 20 21 2 0 21 6 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 27 29 1 0 29 30 2 0 29 31 1 0 M END > CHEMBL52479 > CN(C)C(=O)c1ccc(Oc2cccc(c2)C(=N)N)nc1Oc3cccc(c3)C(=N)N > Thrombin $$$$ CHEMBL51824 SciTegic04131216432D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 22 2 0 21 23 1 0 13 24 2 0 24 9 1 0 7 25 1 0 25 26 2 0 26 4 1 0 M END > CHEMBL51824 > NC(=N)c1ccc(Oc2cccc(Oc3ccccc3C(=N)N)n2)cc1 > Thrombin $$$$ CHEMBL424036 SciTegic04131216432D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 18 20 1 0 20 21 2 0 20 22 1 0 12 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 10 1 0 26 27 1 0 8 28 2 0 28 4 1 0 M END > CHEMBL424036 > NC(=N)c1cccc(Oc2nc(Oc3cccc(c3)C(=N)N)c(F)cc2F)c1 > Thrombin $$$$ CHEMBL36002 SciTegic04131216432D 25 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 2 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 M END > CHEMBL36002 > C[C@H](NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccccc2 > Thrombin $$$$ CHEMBL498676 SciTegic04131216432D 37 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 2 1 1 1 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 4 16 1 0 16 17 2 0 16 18 1 0 19 18 1 1 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 19 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 32 35 1 0 35 36 2 0 35 37 1 0 M END > CHEMBL498676 > C[C@@H](O)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCC(=O)N)C(=O)NCc2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL1159694 SciTegic04131216432D 42 44 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 3 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 2 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 22 23 1 1 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 30 33 1 0 33 34 2 0 33 35 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 39 41 1 0 39 42 1 0 M END > CHEMBL1159694 > N[C@H](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[C@H]3C(=O)NCc4ccc(cc4)C(=N)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL326046 SciTegic04131216432D 29 32 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 10 1 0 13 15 1 1 15 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 22 1 0 27 28 2 0 28 19 1 0 8 29 2 0 29 4 1 0 M END > CHEMBL326046 > NC(=N)c1cccc(CN2CC[C@@H](C2)NS(=O)(=O)c3ccc4ccccc4c3)c1 > Thrombin $$$$ CHEMBL1159685 SciTegic04131216432D 52 55 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 12 10 1 1 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 1 20 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 25 1 0 19 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 32 1 0 31 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 38 1 0 7 44 1 0 44 45 2 0 45 4 1 0 46 47 1 0 47 48 2 0 47 49 1 0 49 50 1 0 49 51 1 0 49 52 1 0 M END > CHEMBL1159685 > NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(=O)(=O)NC3CCCCC3)C(c4ccccc4)c5ccccc5)cc1.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL422533 SciTegic04131216432D 31 32 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 1 17 18 1 0 16 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 7 30 1 0 30 31 2 0 31 4 1 0 M END > CHEMBL422533 > NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NC(=O)OCc2ccccc2)cc1 > Thrombin $$$$ CHEMBL111660 SciTegic04131216432D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 13 1 0 18 19 2 0 19 10 1 0 15 20 1 0 20 21 2 0 20 22 1 0 6 23 1 0 23 24 2 0 24 3 1 0 M END > CHEMBL111660 > CCc1ccc(NC(=O)c2ccc3cc(ccc3c2)C(=N)N)cc1 > Thrombin $$$$ CHEMBL93210 SciTegic04131216432D 46 49 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 15 1 0 13 20 1 0 20 10 1 0 13 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 27 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 36 37 2 0 36 38 2 0 36 39 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL93210 > NC(=N)c1cccc(c1)C2=NOC(Cn3cnnn3)(C2)C(=O)Nc4ccc(cn4)c5ccccc5S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL461655 SciTegic04131216432D 38 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 18 20 1 0 20 21 2 0 20 22 1 0 12 23 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 31 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 33 1 0 M END > CHEMBL461655 > NCCC1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(c3)c4ccccc4 > Thrombin $$$$ CHEMBL192978 SciTegic04131216432D 46 48 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 1 6 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 1 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 11 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 31 34 1 0 34 35 2 0 34 36 1 0 26 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 25 1 0 41 42 2 0 42 22 1 0 43 44 1 0 44 45 2 0 44 46 1 0 M END > CHEMBL192978 > CCOC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)C(=O)Nc2ccc3N(Cc4ccc(cc4)C(=N)N)C(=O)COc3c2.CC(=O)O > Thrombin $$$$ CHEMBL102578 SciTegic04131216432D 39 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 15 31 1 0 31 10 1 0 31 32 2 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 36 38 1 0 36 39 1 0 M END > CHEMBL102578 > NC(=N)c1cccc(c1)N2CCCCN(C3CCN(CC3)C(=O)Cc4ccccc4)C2=O.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL185515 SciTegic04131216432D 30 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 4 1 0 14 9 1 0 12 15 1 0 15 16 1 0 16 17 1 0 17 15 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 21 1 0 26 27 2 0 27 18 1 0 23 28 1 0 28 29 2 0 28 30 1 0 M END > CHEMBL185515 > CC(C)C1N(C)CCc2ccc(cc12)C3CC3c4ccc5cc(ccc5c4)C(=N)N > Thrombin $$$$ CHEMBL157131 SciTegic04131216432D 39 40 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 8 12 2 0 12 4 1 0 12 13 1 0 13 14 1 0 13 15 1 0 6 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 20 19 1 1 20 21 1 0 21 22 1 0 20 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 34 37 1 0 37 38 2 0 37 39 1 0 M END > CHEMBL157131 > CC(C)c1cc(cc(C(C)C)c1C(C)C)S(=O)(=O)N[C@H](CO)C(=O)NCC(=O)NCc2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL181265 SciTegic04131216432D 23 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 7 19 1 0 19 20 2 0 20 4 1 0 20 21 1 0 21 22 1 0 22 23 1 0 M END > CHEMBL181265 > CCOc1ccc(CNc2ccc(cc2)C(=N)N)cc1OCC > Thrombin $$$$ CHEMBL330106 SciTegic04131216432D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 18 20 1 0 20 21 2 0 20 22 1 0 9 23 1 0 23 6 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 29 31 1 0 31 32 2 0 31 33 1 0 M END > CHEMBL330106 > Cc1cccc2c1cc(C(=O)NCc3cccc(c3)C(=N)N)n2Cc4cccc(c4)C(=N)N > Thrombin $$$$ CHEMBL24780 SciTegic04131216432D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 19 1 0 19 20 2 0 20 5 1 0 20 21 1 0 21 3 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 33 35 1 0 35 36 2 0 35 37 1 0 M END > CHEMBL24780 > CCc1nc2ccc(OC3CCN(CC3)C(=N)C)cc2n1Cc4ccc(cc4)c5cccc(c5)C(=N)N > Thrombin $$$$ CHEMBL96650 SciTegic04131216432D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 13 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 28 30 1 0 30 31 2 0 30 32 1 0 8 33 2 0 33 4 1 0 M END > CHEMBL96650 > NC(=N)c1cccc(CNC(=O)c2c(Br)c3ccccc3n2Cc4cccc(c4)C(=N)N)c1 > Thrombin $$$$ CHEMBL179983 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 6 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 2 0 19 21 1 0 11 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 M END > CHEMBL179983 > COc1ccc(cc1OC)C(Nc2ccc(cc2)C(=N)N)C(=O)NCc3ccccc3 > Thrombin $$$$ CHEMBL279721 SciTegic04131216432D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 19 1 0 19 20 2 0 20 5 1 0 20 21 1 0 21 3 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 27 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 32 35 1 0 35 36 2 0 35 37 1 0 M END > CHEMBL279721 > CCc1nc2ccc(OC3CCN(CC3)C(=N)C)cc2n1Cc4cccc(c4)c5ccc(cc5)C(=N)N > Thrombin $$$$ CHEMBL179938 SciTegic04131216432D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 1 0 5 17 2 0 17 18 1 0 18 19 2 0 19 3 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 M END > CHEMBL179938 > COc1cc(CNc2ccc(cc2)C(=N)N)ccc1OCc3ccccc3 > Thrombin $$$$ CHEMBL513433 SciTegic04131216432D 24 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 18 20 1 0 20 21 2 0 20 22 1 0 7 23 1 0 23 24 2 0 24 4 1 0 M END > CHEMBL513433 > CC(C)c1ccc(CCNS(=O)(=O)c2cccc(c2)C(=N)N)cc1 > Thrombin $$$$ CHEMBL463385 SciTegic04131216432D 41 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 24 30 2 0 30 20 1 0 18 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 35 37 1 0 37 38 2 0 37 39 1 0 13 40 1 0 40 41 2 0 41 10 1 0 M END > CHEMBL463385 > CC(=N)N1CCC(CC1)c2ccc(NC(=O)CN(Cc3cccc(OCC(=O)O)c3)c4cccc(c4)C(=N)N)cc2 > Thrombin $$$$ CHEMBL517875 SciTegic04131216432D 37 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 7 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 29 32 1 0 32 33 2 0 32 34 1 0 22 35 1 0 35 36 1 0 36 18 1 0 36 37 2 0 37 15 1 0 M END > CHEMBL517875 > CCOC(=O)CN(Cc1ccccc1)c2ccc3N(C)CC(C)(COc4ccc(cc4)C(=N)N)Oc3c2 > Thrombin $$$$ CHEMBL51796 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 27 29 1 0 29 30 2 0 29 31 1 0 M END > CHEMBL51796 > CC(=N)N1CCC(CC1)Oc2ccc(cc2)C(=O)NCCOc3cccc(c3)C(=N)N > Thrombin $$$$ CHEMBL159204 SciTegic04131216432D 41 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 4 24 2 0 24 25 1 0 25 2 1 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 30 32 1 0 32 33 2 0 32 34 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 38 40 1 0 38 41 1 0 M END > CHEMBL159204 > Cc1nc(C(=O)Nc2ccc(cc2)c3ccccc3S(=O)(=O)N)c([nH]1)c4cccc(c4)C(=N)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL160575 SciTegic04131216432D 40 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 10 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 29 30 1 0 30 31 2 0 30 32 2 0 30 33 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 M END > CHEMBL160575 > NC(=N)c1cccc(c1)c2ncsc2C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL197563 SciTegic04131216432D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 12 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 24 1 0 33 28 1 0 10 34 2 0 34 35 1 0 35 7 1 0 35 36 2 0 36 4 1 0 M END > CHEMBL197563 > NC(=N)c1ccc2ccc(CN(CCCN3CCOCC3)C(=O)c4cccc5ccccc45)cc2c1 > Thrombin $$$$ CHEMBL156924 SciTegic04131216432D 41 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 9 11 1 0 11 12 2 0 11 13 1 0 4 14 2 0 14 15 1 0 15 2 1 0 14 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 22 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 30 31 1 0 31 32 2 0 31 33 2 0 31 34 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 38 40 1 0 38 41 1 0 M END > CHEMBL156924 > Cc1nc(c2cccc(c2)C(=N)N)c(s1)C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL468340 SciTegic04131216432D 39 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 31 34 1 0 34 35 2 0 34 36 1 0 26 37 1 0 37 38 1 0 38 21 1 0 38 39 2 0 39 18 1 0 M END > CHEMBL468340 > CCOC(=O)CCC(=O)N(Cc1ccccc1)c2ccc3N(C)C(=O)C(Cc4ccc(cc4)C(=N)N)Oc3c2 > Thrombin $$$$ CHEMBL337785 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 13 15 1 0 15 16 2 0 15 17 1 0 6 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 19 1 0 27 22 1 0 25 28 1 0 28 29 2 0 28 30 1 0 M END > CHEMBL337785 > CCOC(=O)C(CCc1cccc(c1)C(=N)N)Cn2cnc3ccc(cc23)C(=N)N > Thrombin $$$$ CHEMBL416674 SciTegic04131216432D 27 30 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 6 7 1 1 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 19 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 17 1 0 26 27 1 0 27 15 1 0 M END > CHEMBL416674 > C[C@H]1CCC[C@@H]1Oc2cccc(c2O)c3nc4cc(C(=N)N)c(F)cc4[nH]3 > Thrombin $$$$ CHEMBL303978 SciTegic04131216432D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 2 0 10 11 1 0 11 12 2 0 12 4 1 0 12 13 1 0 8 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 21 1 0 18 27 2 0 27 14 1 0 27 28 1 0 M END > CHEMBL303978 > NC(=N)c1cc2[nH]c(nc2cc1F)c3cccc(OCC4CCCNC4)c3O > Thrombin $$$$ CHEMBL338641 SciTegic04131216432D 33 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 2 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 24 33 2 0 33 20 1 0 M END > CHEMBL338641 > CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2cccc(OCc3ccccc3)c2 > Thrombin $$$$ CHEMBL136297 SciTegic04131216432D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 M END > CHEMBL136297 > NC(=N)c1ccc2c(c1)ncn2CC(=O)c3ccc(cc3)c4ccccc4 > Thrombin $$$$ CHEMBL40491 SciTegic04131216432D 50 54 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 15 18 1 0 18 19 2 0 18 20 1 0 21 20 1 1 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 21 1 0 25 29 1 1 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 32 1 0 35 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 43 1 0 7 49 1 0 49 50 2 0 50 4 1 0 M END > CHEMBL40491 > NC(=N)c1ccc(CNC(=O)N2CCN(CC2)C(=O)O[C@@H]3CCC[C@@H](CCC3)OC(=O)N4CCN(CC4)C(=O)NCCC5CCNCC5)cc1 > Thrombin $$$$ CHEMBL492342 SciTegic04131216432D 41 43 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 17 16 1 1 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 17 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 33 40 1 0 40 41 1 0 41 30 1 0 M END > CHEMBL492342 > NCCC(=O)Nc1cccc(c1)S(=O)(=O)N[C@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCC(CCCC(=O)N)CC3 > Thrombin $$$$ CHEMBL507322 SciTegic04131216432D 45 48 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 17 16 1 1 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 17 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 30 1 0 33 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 40 1 0 M END > CHEMBL507322 > NCCC(=O)Nc1cccc(c1)S(=O)(=O)N[C@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCN(CC3)C(=O)OCc4ccccc4 > Thrombin $$$$ CHEMBL523865 SciTegic04131216432D 40 42 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 1 0 14 15 1 1 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 20 22 1 0 22 23 2 0 22 24 1 0 14 25 1 0 25 26 1 0 26 27 2 0 26 28 2 0 26 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 38 39 1 0 33 40 2 0 40 29 1 0 M END > CHEMBL523865 > CCOC(=O)N1CCN(CC1)C(=O)[C@@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(NC(=O)CCN)c3 > Thrombin $$$$ CHEMBL175333 SciTegic04131216432D 37 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 24 1 0 29 30 2 0 30 21 1 0 27 31 1 0 31 32 2 0 31 33 1 0 19 34 1 0 34 12 1 0 34 35 2 0 35 9 1 0 7 36 1 0 36 37 2 0 37 4 1 0 M END > CHEMBL175333 > NC(=N)c1ccc(Oc2ccc3c4ccccc4n(Cc5ccc6ccc(cc6c5)C(=N)N)c3c2)cc1 > Thrombin $$$$ CHEMBL325101 SciTegic04131216432D 43 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 6 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 32 33 1 0 33 34 2 0 33 35 2 0 33 36 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 40 42 1 0 40 43 1 0 M END > CHEMBL325101 > COC(=O)CN(c1cccc(c1)C(=N)N)S(=O)(=O)CCc2ccc(cc2)c3ccccc3S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL111338 SciTegic04131216432D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 4 1 0 9 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 25 1 0 24 30 1 0 30 20 1 0 30 31 2 0 31 17 1 0 M END > CHEMBL111338 > NC(=N)c1ccc2cc(ccc2c1)C(=O)Nc3ccc4CCNC(C5CCCC5)c4c3 > Thrombin $$$$ CHEMBL107097 SciTegic04131216432D 40 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 25 26 1 0 26 27 2 0 26 28 2 0 26 29 1 0 10 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 M END > CHEMBL107097 > NC(=N)c1cccc(c1)N(CCCc2ccc(cc2)c3ccccc3S(=O)(=O)N)CC(=O)O.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL79705 SciTegic04131216432D 31 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 12 10 1 1 12 13 1 0 13 14 1 0 15 14 1 1 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 1 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 18 27 1 0 27 28 2 0 27 29 1 0 29 12 1 0 29 15 1 0 7 30 1 0 30 31 2 0 31 4 1 0 M END > CHEMBL79705 > NC(=N)c1ccc(CNC(=O)[C@@H]2CC[C@H]3CC[C@@](O)(Cc4ccccc4)C(=O)N23)cc1 > Thrombin $$$$ CHEMBL53848 SciTegic04131216432D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 2 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 10 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 15 27 1 0 27 28 2 0 27 29 1 0 M END > CHEMBL53848 > Cc1cc(Br)c(O)c(c1)c2[nH]c3ccc(cc3c2CCc4ccccc4)C(=N)N > Thrombin $$$$ CHEMBL61327 SciTegic04131216432D 21 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 2 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 2 0 19 21 1 0 M END > CHEMBL61327 > Cc1cc(Br)c(O)c(c1)C(=O)Nc2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL436235 SciTegic04131216432D 34 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 2 1 0 6 7 1 1 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 5 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 30 32 1 0 32 33 2 0 32 34 1 0 M END > CHEMBL436235 > C[C@H]1ON=C([C@@H]1C(=O)Nc2ccc(cc2)c3ccccc3S(=O)(=O)N)c4cccc(c4)C(=N)N > Thrombin $$$$ CHEMBL182220 SciTegic04131216432D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 7 1 0 13 14 2 0 14 4 1 0 9 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 M END > CHEMBL182220 > NC(=N)c1ccc2cc(cc(Br)c2c1)C(=O)Nc3ccccc3 > Thrombin $$$$ CHEMBL64096 SciTegic04131216432D 20 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 5 18 1 0 18 19 1 0 18 20 2 0 20 2 1 0 M END > CHEMBL64096 > Cc1ccc(C(=O)Nc2ccc(cc2)C(=N)N)c(O)c1 > Thrombin $$$$ CHEMBL542661 SciTegic04131216432D 26 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 3 2 1 1 3 4 1 0 3 5 1 0 5 6 1 0 7 6 1 1 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 7 1 0 11 12 1 0 12 3 1 0 12 13 2 0 10 14 1 1 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 24 26 1 0 M END > CHEMBL542661 > Cl.C[C@]1(O)CC[C@@H]2CC[C@H](N2C1=O)C(=O)NCc3ccc(cc3)C(=N)N > Thrombin $$$$ CHEMBL332753 SciTegic04131216432D 32 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 2 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 24 1 0 23 30 1 0 30 31 1 0 30 32 2 0 32 20 1 0 M END > CHEMBL332753 > CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc(N3CCOCC3)c(Br)c2 > Thrombin $$$$ CHEMBL513007 SciTegic04131216432D 39 42 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 12 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 18 17 1 1 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 24 26 1 0 26 27 2 0 26 28 1 0 18 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 34 38 1 0 38 39 1 0 39 31 1 0 M END > CHEMBL513007 > Cc1nccc(n1)c2cccc(c2)S(=O)(=O)N[C@@H](Cc3cccc(c3)C(=N)N)C(=O)N4CCC(CCN)CC4 > Thrombin $$$$ CHEMBL178616 SciTegic04131216432D 40 43 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 5 17 1 0 17 18 1 1 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 22 25 1 0 25 26 2 0 25 27 1 0 17 28 1 0 28 29 2 0 28 30 1 0 31 30 1 1 31 32 1 0 32 33 2 0 32 34 1 0 31 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 35 1 0 M END > CHEMBL178616 > COc1cc(ccc1OCc2ccccc2)[C@@H](Nc3ccc(cc3)C(=N)N)C(=O)N[C@H](C(=O)O)c4ccccc4 > Thrombin $$$$ CHEMBL327986 SciTegic04131216432D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 14 1 0 23 18 1 0 9 24 1 0 24 6 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 30 32 1 0 32 33 2 0 32 34 1 0 M END > CHEMBL327986 > Cc1cccc2c1cc(C(=O)NCc3nccc4ccccc34)n2Cc5cccc(c5)C(=N)N > Thrombin $$$$ CHEMBL283765 SciTegic04131216432D 35 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 10 12 1 0 13 12 1 1 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 13 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 M END > CHEMBL283765 > NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N2CCC(CC2)C(=O)c3ccccc3)c4ccccc4 > Thrombin $$$$ CHEMBL103043 SciTegic04131216432D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 11 19 1 0 19 7 1 0 19 20 2 0 20 4 1 0 M END > CHEMBL103043 > NC(=N)c1ccc2cccc(Nc3ncccn3)c2c1 > Thrombin $$$$ CHEMBL378916 SciTegic04131216432D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 6 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 27 28 1 0 28 20 1 0 24 29 1 0 29 30 2 0 29 31 1 0 M END > CHEMBL378916 > NC(=O)NCc1ccc(O)c(c1)c2cccc(c2O)c3nc4cc(ccc4[nH]3)C(=N)N > Thrombin $$$$ CHEMBL71418 SciTegic04131216432D 32 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 2 0 28 31 1 0 9 32 2 0 32 4 1 0 M END > CHEMBL71418 > NC(=N)c1ccc(O)c(\C=C\CNC(=O)c2ccc(cc2)c3cccc(c3)S(=O)(=O)N)c1 > Thrombin $$$$ CHEMBL111575 SciTegic04131216432D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 4 1 0 9 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 23 1 0 21 28 2 0 28 17 1 0 M END > CHEMBL111575 > NC(=N)c1ccc2cc(ccc2c1)C(=O)Nc3cccc(OC4CCCC4)c3 > Thrombin $$$$ CHEMBL324168 SciTegic04131216432D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 13 1 0 18 19 2 0 19 10 1 0 15 20 1 0 20 21 2 0 20 22 1 0 6 23 1 0 23 24 2 0 24 3 1 0 M END > CHEMBL324168 > NCc1ccc(NC(=O)c2ccc3cc(ccc3c2)C(=N)N)cc1 > Thrombin $$$$ CHEMBL316318 SciTegic04131216432D 44 46 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 13 18 1 0 18 10 1 0 13 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 25 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 33 34 1 0 34 35 2 0 34 36 2 0 34 37 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 41 43 1 0 41 44 1 0 M END > CHEMBL316318 > NC(=N)c1cccc(c1)C2=NOC(CC(=O)O)(C2)C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL91999 SciTegic04131216432D 46 49 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 15 1 0 13 20 1 0 20 10 1 0 13 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 27 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 35 36 1 0 36 37 2 0 36 38 2 0 36 39 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CHEMBL91999 > NC(=N)c1cccc(c1)C2=NOC(Cn3ncnn3)(C2)C(=O)Nc4ccc(cc4)c5ccccc5S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL332983 SciTegic04131216432D 34 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 27 30 1 0 30 31 2 0 30 32 1 0 6 33 1 0 33 34 2 0 34 3 1 0 M END > CHEMBL332983 > COc1ccc(Oc2ccc(cc2)C(C)NC(=O)CNC(=O)Nc3ccc(cc3)C(=N)N)cc1 > Thrombin $$$$ CHEMBL329460 SciTegic04131216432D 47 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 13 1 0 11 18 1 0 18 19 1 0 19 20 2 3 20 21 1 0 21 11 1 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 4 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 36 37 1 0 37 38 2 0 37 39 2 0 37 40 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 44 46 1 0 44 47 1 0 M END > CHEMBL329460 > Cc1cc(ccc1NC(=O)C2(Cn3cnnn3)CC(=NO2)c4cccc(c4)C(=N)N)c5ccccc5S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL442201 SciTegic04131216432D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 18 1 0 23 24 2 0 24 15 1 0 20 25 1 0 25 26 2 0 25 27 1 0 11 28 1 0 28 29 2 0 29 4 1 0 29 8 1 0 M END > CHEMBL442201 > CC(C)C1NCCc2ccc(NC(=O)c3ccc4cc(ccc4c3)C(=N)N)cc12 > Thrombin $$$$ CHEMBL377627 SciTegic04131216432D 44 46 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 6 10 2 0 10 11 1 0 11 12 2 0 12 4 1 0 11 13 1 0 13 14 1 0 13 15 1 0 10 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 20 19 1 1 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 20 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 2 3 40 41 1 0 40 42 1 0 36 43 1 0 43 44 1 0 44 33 1 0 M END > CHEMBL377627 > CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCC(CCN=C(N)N)CC3 > Thrombin $$$$ CHEMBL211754 SciTegic04131216432D 41 43 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 6 10 2 0 10 11 1 0 11 12 2 0 12 4 1 0 11 13 1 0 13 14 1 0 13 15 1 0 10 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 20 19 1 1 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 20 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 33 1 0 36 39 1 0 39 40 2 0 39 41 1 0 M END > CHEMBL211754 > CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCN(CC3)C(=N)N > Thrombin $$$$ CHEMBL1159690 SciTegic04131216432D 49 51 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 P 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 7 6 1 1 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 8 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 7 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 23 1 0 27 28 1 1 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 32 1 0 35 38 1 0 38 39 2 0 38 40 1 0 3 41 1 0 41 42 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 46 48 1 0 46 49 1 0 M END > CHEMBL1159690 > COP(O)(O)(N[C@H](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[C@H]3C(=O)NCc4ccc(cc4)C(=N)N)OC.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL82739 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 3 0.0000 0.0000 0.0000 O 0 5 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 20 22 1 0 22 23 2 0 22 24 1 0 14 25 2 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 2 0 29 12 1 0 29 30 1 0 10 31 2 0 31 6 1 0 M CHG 2 4 1 5 -1 M END > CHEMBL82739 > CN(C)[S+]([O-])c1cccc(Oc2nc(Oc3cccc(c3)C(=N)N)c(F)c(C)c2F)c1 > Thrombin $$$$ CHEMBL83925 SciTegic04131216432D 33 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 18 20 1 0 20 21 2 0 20 22 1 0 12 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 2 0 27 10 1 0 27 28 1 0 6 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 31 33 1 0 M END > CHEMBL83925 > COc1ccc(cc1Oc2nc(Oc3cccc(c3)C(=N)N)c(F)c(C)c2F)C(=O)N(C)C > Thrombin $$$$ CHEMBL162657 SciTegic04131216432D 31 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 1 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 19 21 1 0 21 22 2 0 21 23 1 0 11 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 6 30 1 0 30 31 2 0 31 3 1 0 M END > CHEMBL162657 > COc1ccc(CNC(=O)[C@H](NC(=O)c2cccc(c2)C(=N)N)c3ccccc3)cc1 > Thrombin $$$$ CHEMBL163578 SciTegic04131216432D 34 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 10 12 1 0 13 12 1 1 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 19 27 1 0 27 28 1 0 28 16 1 0 13 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 M END > CHEMBL163578 > NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N2CCC(Cc3ccccc3)CC2)c4ccccc4 > Thrombin $$$$ CHEMBL176813 SciTegic04131216432D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 9 20 1 0 20 21 2 0 21 6 1 0 21 22 1 0 22 4 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 27 1 0 32 33 2 0 33 24 1 0 30 34 1 0 34 35 2 0 34 36 1 0 M END > CHEMBL176813 > CCCc1nc2ccc(OC3CCN(CC3)C(=N)C)cc2n1Cc4ccc5ccc(cc5c4)C(=N)N > Thrombin $$$$ CHEMBL369480 SciTegic04131216432D 38 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 10 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 27 1 0 32 33 2 0 33 24 1 0 30 34 1 0 34 35 2 0 34 36 1 0 22 37 1 0 37 18 1 0 37 38 2 0 38 15 1 0 M END > CHEMBL369480 > CC(=N)N1CCC(CC1)N(CC(=O)N)c2ccc3nc(C)n(Cc4ccc5ccc(cc5c4)C(=N)N)c3c2 > Thrombin $$$$ CHEMBL202433 SciTegic04131216432D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 13 1 0 M END > CHEMBL202433 > NC(=N)c1ccc2[nH]c(nc2c1)c3c[nH]cn3 > Thrombin $$$$ CHEMBL151481 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 24 26 1 0 16 27 1 0 27 11 1 0 27 28 2 0 9 29 1 0 29 30 2 0 30 6 1 0 M END > CHEMBL151481 > CN(C)C(=N)c1ccc(\C=C/2\CCCC\C(=C/c3ccc(cc3)C(=N)N)\C2=O)cc1 > Thrombin $$$$ CHEMBL362671 SciTegic04131216432D 28 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 2 1 0 12 7 1 0 10 13 1 0 13 14 1 0 14 15 1 0 15 13 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 19 1 0 24 25 2 0 25 16 1 0 21 26 1 0 26 27 2 0 26 28 1 0 M END > CHEMBL362671 > CC1N(C)CCc2ccc(cc12)C3CC3c4ccc5cc(ccc5c4)C(=N)N > Thrombin $$$$ CHEMBL318363 SciTegic04131216432D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 M END > CHEMBL318363 > NC(=N)c1ccc2oc(cc2c1)c3cccc(c3O)c4ccccc4 > Thrombin $$$$ CHEMBL26287 SciTegic04131216432D 42 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 18 20 1 0 20 21 2 0 20 22 1 0 10 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 28 1 0 31 34 1 0 34 35 2 0 34 36 1 0 26 37 1 0 37 38 2 0 38 23 1 0 37 39 1 0 39 40 1 0 39 41 1 0 39 42 1 0 M END > CHEMBL26287 > CCOC(=O)CCC(=O)N(C\C=C\c1cccc(c1)C(=N)N)c2ccc(OC3CCN(CC3)C(=N)C)c(c2)C(F)(F)F > Thrombin $$$$ CHEMBL356630 SciTegic04131216432D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 20 23 1 0 23 24 2 0 23 25 1 0 15 26 1 0 26 10 1 0 26 27 2 0 8 28 1 0 28 29 2 0 29 5 1 0 M END > CHEMBL356630 > C\N=C(\N)/c1ccc(\C=C/2\CCCC\C(=C/c3ccc(cc3)C(=N)N)\C2=O)cc1 > Thrombin $$$$ CHEMBL110856 SciTegic04131216432D 40 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 33 1 0 28 39 1 0 39 40 2 0 40 25 1 0 M END > CHEMBL110856 > NC(=N)c1ccc2oc(cc2c1)C(=O)N3CCN(CC3)C(=O)COc4ccc(OCC(=O)N5CCCCC5)cc4 > Thrombin $$$$ CHEMBL372847 SciTegic04131216432D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 15 1 0 12 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 24 1 0 33 28 1 0 10 34 2 0 34 35 1 0 35 7 1 0 35 36 2 0 36 4 1 0 M END > CHEMBL372847 > NC(=N)c1ccc2ccc(CN(CCc3ccc(F)cc3)C(=O)c4cccc5ccccc45)cc2c1 > Thrombin $$$$ CHEMBL160515 SciTegic04131216432D 41 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 22 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 30 31 1 0 31 32 2 0 31 33 2 0 31 34 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 38 40 1 0 38 41 1 0 M END > CHEMBL160515 > NC(=N)c1cccc(c1)c2ccccc2C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL339902 SciTegic04131216432D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 6 2 0 10 11 1 0 11 12 2 0 12 4 1 0 12 13 1 0 8 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 18 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 M END > CHEMBL339902 > NC(=N)c1cc2cc([nH]c2cc1Cl)c3cccc(c3O)c4ccccc4 > Thrombin $$$$ CHEMBL104166 SciTegic04131216432D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 12 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 20 1 0 25 26 2 0 26 10 1 0 22 27 1 0 27 28 2 0 27 29 1 0 6 30 1 0 30 31 2 0 31 3 1 0 M END > CHEMBL104166 > NCc1ccc(NC(=O)c2cc(Nc3ncccn3)c4cc(ccc4c2)C(=N)N)cc1 > Thrombin $$$$ CHEMBL493140 SciTegic04131216432D 36 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 1 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 16 18 1 0 18 19 2 0 18 20 1 0 10 21 1 0 21 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 29 36 2 0 36 25 1 0 M END > CHEMBL493140 > CC1CCCCN1C(=O)[C@@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(NC(=O)CCN)c3 > Thrombin $$$$ CHEMBL209841 SciTegic04131216432D 42 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 6 10 2 0 10 11 1 0 11 12 2 0 12 4 1 0 11 13 1 0 13 14 1 0 13 15 1 0 10 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 20 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 33 1 0 36 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 M END > CHEMBL209841 > CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)N3CCN(CC3)C(=O)CN > Thrombin $$$$ CHEMBL435972 SciTegic04131216432D 35 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 29 32 1 0 32 33 2 0 32 34 1 0 7 35 2 0 35 3 1 0 M END > CHEMBL435972 > COc1cccc(COc2ccc(cc2)C(C)NC(=O)CNC(=O)Nc3ccc(cc3)C(=N)N)c1 > Thrombin $$$$ CHEMBL327405 SciTegic04131216432D 43 45 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 4 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 13 15 1 0 15 16 2 0 15 17 1 0 4 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 32 33 1 0 33 34 2 0 33 35 2 0 33 36 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 40 42 1 0 40 43 1 0 M END > CHEMBL327405 > COCC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ncc(cn3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL358834 SciTegic04131216432D 42 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 5 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 17 19 1 0 2 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 23 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 31 32 1 0 32 33 2 0 32 34 2 0 32 35 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 39 41 1 0 39 42 1 0 M END > CHEMBL358834 > CN(C(=O)c1cc(C)nn1c2cccc(c2)C(=N)N)c3ccc(cc3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL160944 SciTegic04131216432D 21 21 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 2 1 1 1 2 3 1 0 3 4 1 0 2 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 2 0 19 21 1 0 M END > CHEMBL160944 > N[C@H](CO)C(=O)NCC(=O)NCc1ccc(cc1)C(=N)N > Thrombin $$$$ CHEMBL19359 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 5 15 1 0 15 16 2 0 15 17 1 0 17 2 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 2 0 29 31 1 0 M END > CHEMBL19359 > CC1=CN=C(NCCc2ccccc2)C(=O)N1CC(=O)NCc3ccc(cc3)C(=N)N > Thrombin $$$$ CHEMBL460810 SciTegic04131216432D 40 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 13 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 25 27 1 0 27 28 2 0 27 29 1 0 19 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 35 39 1 0 39 40 1 0 40 32 1 0 M END > CHEMBL460810 > CCc1ccc(cc1)c2cccc(c2)S(=O)(=O)NC(Cc3cccc(c3)C(=N)N)C(=O)N4CCC(CCN)CC4 > Thrombin $$$$ CHEMBL68737 SciTegic04131216432D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 22 1 0 9 27 2 0 27 4 1 0 M END > CHEMBL68737 > NC(=N)c1ccc(O)c(\C=C\CNC(=O)c2ccc(cc2)c3ncc[nH]3)c1 > Thrombin $$$$ CHEMBL140072 SciTegic04131216432D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 10 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 29 30 1 0 30 31 2 0 30 32 2 0 30 33 1 0 M END > CHEMBL140072 > NC(=N)c1cccc(c1)c2nocc2C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N > Thrombin $$$$ CHEMBL36001 SciTegic04131216432D 26 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 18 20 1 0 2 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 M END > CHEMBL36001 > CC(C)(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccccc2 > Thrombin $$$$ CHEMBL305425 SciTegic04131216432D 26 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 19 24 1 0 24 25 2 0 24 26 1 0 M END > CHEMBL305425 > CC(C)(C)c1ccc(cc1)C(=O)NC\C=C\c2cc(ccc2O)C(=N)N > Thrombin $$$$ CHEMBL379957 SciTegic04131216432D 42 44 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 16 15 1 1 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 22 24 1 0 24 25 2 0 24 26 1 0 16 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 29 1 0 32 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 2 3 40 41 1 0 40 42 1 0 M END > CHEMBL379957 > CCC(C)(C)c1ccc(cc1)S(=O)(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCN(CC3)C(=O)CCN=C(N)N > Thrombin $$$$ CHEMBL36341 SciTegic04131216432D 25 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 2 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 M END > CHEMBL36341 > C[C@@H](NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccccc2 > Thrombin $$$$ CHEMBL67692 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 9 31 2 0 31 4 1 0 M END > CHEMBL67692 > NC(=N)c1ccc(O)c(\C=C\CNC(=O)c2ccc(cc2)c3ccnc(c3)C(=O)N)c1 > Thrombin $$$$ CHEMBL302064 SciTegic04131216432D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 9 28 2 0 28 4 1 0 M END > CHEMBL302064 > NC(=N)c1ccc(O)c(CCCNC(=O)c2ccc(cc2)c3cccnc3)c1 > Thrombin $$$$ CHEMBL84437 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 18 23 1 0 23 24 2 0 23 25 1 0 14 26 2 0 26 10 1 0 12 27 1 0 27 28 2 0 27 29 1 0 8 30 2 0 30 4 1 0 M END > CHEMBL84437 > CN(C)c1cccc(Oc2cc(cc(Oc3cc(ccc3O)C(=N)N)n2)C(=O)O)c1 > Thrombin $$$$ CHEMBL81632 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 18 20 1 0 20 21 2 0 20 22 1 0 12 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 2 0 27 10 1 0 27 28 1 0 6 29 1 0 29 30 1 0 29 31 1 0 M END > CHEMBL81632 > COc1ccc(cc1Oc2nc(Oc3cccc(c3)C(=N)N)c(F)c(C)c2F)N(C)C > Thrombin $$$$ CHEMBL83743 SciTegic04131216432D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 11 14 2 0 14 7 1 0 5 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 22 24 1 0 24 25 2 0 24 26 1 0 16 27 2 0 27 2 1 0 27 28 1 0 M END > CHEMBL83743 > Cc1c(F)c(Oc2cccc(CN)c2)nc(Oc3cccc(c3)C(=N)N)c1F > Thrombin $$$$ CHEMBL1809241 SciTegic04131216432D 42 45 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 12 10 1 1 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 1 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 24 1 0 19 30 1 0 30 31 1 0 31 32 2 0 31 33 2 0 31 34 1 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 35 1 0 7 41 1 0 41 42 2 0 42 4 1 0 M END > CHEMBL1809241 > NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)N3CCNCC3)NS(=O)(=O)Cc4ccccc4)cc1 > Thrombin $$$$ CHEMBL41220 SciTegic04131216432D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 17 1 0 22 23 2 0 23 14 1 0 9 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 26 1 0 7 32 1 0 32 33 2 0 33 4 1 0 M END > CHEMBL41220 > NC(=N)c1ccc(CN(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N4CCCCC4)cc1 > Thrombin $$$$ CHEMBL39760 SciTegic04131216432D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 18 20 1 0 10 21 1 0 21 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 28 1 0 33 34 2 0 34 25 1 0 M END > CHEMBL39760 > CC1CCCCN1C(=O)N(Cc2ccc(cc2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4c3 > Thrombin $$$$ CHEMBL174829 SciTegic04131216432D 40 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 1 0 4 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 26 1 0 31 32 2 0 32 23 1 0 29 33 1 0 33 34 2 0 33 35 1 0 21 36 1 0 36 17 1 0 36 37 2 0 37 14 1 0 2 38 1 0 38 39 2 0 38 40 1 0 M END > CHEMBL174829 > CC(CN(C1CCN(CC1)C(=N)C)c2ccc3nc(C)n(Cc4ccc5ccc(cc5c4)C(=N)N)c3c2)C(=O)O > Thrombin $$$$ CHEMBL175286 SciTegic04131216432D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 24 1 0 29 30 2 0 30 21 1 0 27 31 1 0 31 32 2 0 31 33 1 0 18 34 1 0 34 35 1 0 34 36 1 0 34 37 1 0 M END > CHEMBL175286 > CC(=N)N1CCC(CC1)Oc2ccc3c(c2)nc(n3Cc4ccc5ccc(cc5c4)C(=N)N)C(C)(C)C > Thrombin $$$$ CHEMBL327715 SciTegic04131216432D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 M END > CHEMBL327715 > NC(=N)c1ccc2[nH]c(nc2c1)c3cccc(c3O)c4ccccc4 > Thrombin $$$$ CHEMBL96494 SciTegic04131216432D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 13 1 0 19 20 1 0 M END > CHEMBL96494 > NC(=N)c1ccc2[nH]c(nc2c1)c3cccc(F)c3O > Thrombin $$$$ CHEMBL318526 SciTegic04131216432D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 9 1 0 13 18 1 0 18 19 2 0 18 20 1 0 4 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 M END > CHEMBL318526 > COc1c(cccc1c2cc3cc(ccc3[nH]2)C(=N)N)c4ccccc4 > Thrombin $$$$ CHEMBL93190 SciTegic04131216432D 31 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 21 1 0 27 28 2 0 28 18 1 0 13 29 1 0 29 10 1 0 29 30 2 0 8 31 2 0 31 4 1 0 M END > CHEMBL93190 > NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(Cl)nc4c3)C2=O)c1 > Thrombin $$$$ CHEMBL431461 SciTegic04131216432D 31 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 27 21 1 0 27 28 2 0 28 18 1 0 13 29 1 0 29 10 1 0 29 30 2 0 8 31 2 0 31 4 1 0 M END > CHEMBL431461 > NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4nc(Cl)ccc4c3)C2=O)c1 > Thrombin $$$$ CHEMBL314754 SciTegic04131216432D 30 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 20 1 0 26 27 1 0 27 18 1 0 13 28 1 0 28 10 1 0 28 29 2 0 8 30 2 0 30 4 1 0 M END > CHEMBL314754 > NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4c(Cl)nccc4s3)C2=O)c1 > Thrombin $$$$ CHEMBL468812 SciTegic04131216432D 37 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 8 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 29 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 19 1 0 36 37 2 0 37 16 1 0 M END > CHEMBL468812 > COC(=O)CC(=O)N(Cc1ccccc1)c2ccc3N(C)C(=O)C(Cc4ccc(cc4)C(=N)N)Oc3c2 > Thrombin $$$$ CHEMBL466529 SciTegic04131216432D 37 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 5 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 29 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 19 1 0 36 37 2 0 37 16 1 0 M END > CHEMBL466529 > COC(=O)C(Cc1ccccc1)C(=O)Nc2ccc3N(C)C(=O)C(Cc4ccc(cc4)C(=N)N)Oc3c2 > Thrombin $$$$ CHEMBL468143 SciTegic04131216432D 36 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 2 1 0 22 17 1 0 19 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 23 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 M END > CHEMBL468143 > CN1C(=O)C(Cc2ccc(cc2)C(=N)N)Oc3cc(ccc13)N(Cc4ccccc4)C(=O)CC(=O)O > Thrombin $$$$ CHEMBL62397 SciTegic04131216432D 27 30 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 2 0 10 11 1 0 11 12 2 0 12 4 1 0 12 13 1 0 8 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 21 20 1 1 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 21 1 0 18 26 2 0 26 14 1 0 26 27 1 0 M END > CHEMBL62397 > NC(=N)c1cc2[nH]c(nc2cc1F)c3cccc(OC[C@H]4CCCN4)c3O > Thrombin $$$$ CHEMBL61791 SciTegic04131216432D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 2 0 10 11 1 0 11 12 2 0 12 4 1 0 12 13 1 0 8 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 20 1 0 18 25 2 0 25 14 1 0 25 26 1 0 M END > CHEMBL61791 > NC(=N)c1cc2[nH]c(nc2cc1F)c3cccc(OC4CCNC4)c3O > Thrombin $$$$ CHEMBL26856 SciTegic04131216432D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 1 0 12 23 1 0 23 24 2 0 24 9 1 0 7 25 1 0 25 26 2 0 26 4 1 0 M END > CHEMBL26856 > NC(=N)c1ccc(Oc2ccc(Oc3ccc(cc3)C(=N)N)cc2)cc1 > Thrombin $$$$ CHEMBL138709 SciTegic04131216432D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 26 27 1 0 27 28 2 0 27 29 2 0 27 30 1 0 10 31 1 0 31 7 1 0 31 32 2 0 32 4 1 0 M END > CHEMBL138709 > NC(=N)c1ccc2[nH]cc(CC(=O)Nc3ccc(cn3)c4ccccc4S(=O)(=O)N)c2c1 > Thrombin $$$$ CHEMBL324622 SciTegic04131216432D 56 62 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 25 24 1 1 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 25 1 0 29 33 1 1 33 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 37 1 0 40 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 48 49 1 0 49 50 2 0 50 51 1 0 51 52 2 0 52 47 1 0 52 53 1 0 53 45 2 0 50 54 1 0 54 55 2 0 54 56 1 0 M END > CHEMBL324622 > NC(=N)c1ccc2oc(cc2c1)C(=O)N3CCN(CC3)C(=O)CO[C@@H]4CCC[C@@H](CCC4)OCC(=O)N5CCN(CC5)C(=O)c6oc7ccc(cc7c6)C(=N)N > Thrombin $$$$ CHEMBL120187 SciTegic04131216432D 39 42 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 6 5 1 1 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 7 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 6 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 22 1 0 26 27 1 1 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 34 37 1 0 37 38 2 0 37 39 1 0 M END > CHEMBL120187 > COC(=O)N[C@H](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[C@H]3C(=O)NCc4ccc(cc4)C(=N)N > Thrombin $$$$ CHEMBL121212 SciTegic04131216432D 40 43 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 12 10 1 1 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 1 20 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 19 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 25 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 32 1 0 7 38 1 0 38 39 1 0 38 40 2 0 40 4 1 0 M END > CHEMBL121212 > NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(=O)(=O)N)C(c3ccccc3)c4ccccc4)c(F)c1 > Thrombin $$$$ CHEMBL152281 SciTegic04131216432D 38 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 10 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 21 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 30 31 1 0 31 32 2 0 31 33 2 0 31 34 1 0 12 35 1 0 35 36 1 0 35 37 1 0 35 38 1 0 M END > CHEMBL152281 > NC(=N)c1cccc(c1)n2nc(cc2C(=O)Nc3ccc(cc3F)c4ccccc4S(=O)(=O)N)C(F)(F)F > Thrombin $$$$ CHEMBL64708 SciTegic04131216432D 19 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 7 18 1 0 18 19 2 0 19 4 1 0 M END > CHEMBL64708 > NC(=N)c1ccc(NC(=O)c2ccccc2O)cc1 > Thrombin $$$$ CHEMBL92909 SciTegic04131216432D 43 45 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 4 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 13 15 1 0 15 16 2 0 15 17 1 0 4 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 32 33 1 0 33 34 2 0 33 35 2 0 33 36 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 40 42 1 0 40 43 1 0 M END > CHEMBL92909 > COCC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cn3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL352099 SciTegic04131216432D 36 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 12 14 1 0 14 15 2 0 14 16 1 0 7 17 1 0 17 4 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 32 33 1 0 33 34 2 0 33 35 2 0 33 36 1 0 M END > CHEMBL352099 > COCc1onc(c2cccc(c2)C(=N)N)c1C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N > Thrombin $$$$ CHEMBL182303 SciTegic04131216432D 32 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 4 1 0 9 14 1 0 14 15 1 0 15 16 1 0 16 14 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 3 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 25 1 0 24 31 1 0 31 20 1 0 31 32 2 0 32 17 1 0 M END > CHEMBL182303 > NC(=N)c1ccc2cc(ccc2c1)C3CC3c4ccc5CCN=C(C6CCCCC6)c5c4 > Thrombin $$$$ CHEMBL92523 SciTegic04131216432D 40 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 1 0 14 10 1 0 13 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 29 30 1 0 30 31 2 0 30 32 2 0 30 33 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 M END > CHEMBL92523 > NC(=N)c1cccc(c1)C2=NOC(C2)C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL111567 SciTegic04131216432D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 4 1 0 9 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 20 1 0 25 26 2 0 26 17 1 0 M END > CHEMBL111567 > NC(=N)c1ccc2cc(ccc2c1)C(=O)Nc3ccc4CNCCc4c3 > Thrombin $$$$ CHEMBL346686 SciTegic04131216432D 37 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 10 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 29 30 1 0 30 31 2 0 30 32 2 0 30 33 1 0 12 34 1 0 34 35 1 0 34 36 1 0 34 37 1 0 M END > CHEMBL346686 > NC(=N)c1cccc(c1)n2nc(cc2C(=O)Nc3ccc(cn3)c4ccccc4S(=O)(=O)N)C(F)(F)F > Thrombin $$$$ CHEMBL158207 SciTegic04131216432D 27 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 14 16 1 0 16 17 2 0 16 18 1 0 7 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 22 25 1 0 25 26 2 0 25 27 1 0 M END > CHEMBL158207 > CCOC(=O)CC(CCc1cccc(c1)C(=N)N)c2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL35754 SciTegic04131216432D 33 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 2 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 25 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 23 30 1 0 30 31 1 0 30 32 1 0 30 33 1 0 M END > CHEMBL35754 > CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc(cc2C(F)(F)F)C(F)(F)F > Thrombin $$$$ CHEMBL110903 SciTegic04131216432D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 26 27 1 0 27 19 1 0 14 28 1 0 28 11 1 0 28 29 2 0 9 30 2 0 30 4 1 0 M END > CHEMBL110903 > NC(=N)c1ccc(O)c(CN2CCC(NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1 > Thrombin $$$$ CHEMBL321452 SciTegic04131216432D 38 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 26 27 1 0 27 28 2 0 27 29 2 0 27 30 1 0 8 31 2 0 31 4 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 35 37 1 0 35 38 1 0 M END > CHEMBL321452 > NC(=N)c1cccc(NS(=O)(=O)CCc2ccc(cc2)c3ccccc3S(=O)(=O)N)c1.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL314591 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 20 22 1 0 22 23 2 0 22 24 1 0 14 25 2 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 2 0 29 12 1 0 29 30 1 0 10 31 2 0 31 6 1 0 M END > CHEMBL314591 > CCN(CC)c1cccc(Oc2nc(Oc3cccc(c3)C(=N)N)c(F)c(C)c2F)c1 > Thrombin $$$$ CHEMBL176636 SciTegic04131216432D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 22 1 0 27 28 2 0 28 19 1 0 25 29 1 0 29 30 2 0 29 31 1 0 17 32 1 0 32 14 1 0 32 33 2 0 33 11 1 0 M END > CHEMBL176636 > CC(=N)N1CCC(CC1)Oc2ccc3ncn(Cc4ccc5ccc(cc5c4)C(=N)N)c3c2 > Thrombin $$$$ CHEMBL173020 SciTegic04131216432D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 23 1 0 28 29 2 0 29 20 1 0 26 30 1 0 30 31 2 0 30 32 1 0 18 33 1 0 33 14 1 0 33 34 2 0 34 11 1 0 M END > CHEMBL173020 > CC(=N)N1CCC(CC1)Oc2ccc3nc(C)n(Cc4ccc5ccc(cc5c4)C(=N)N)c3c2 > Thrombin $$$$ CHEMBL45407 SciTegic04131216432D 39 42 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 1 1 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 16 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 31 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 34 1 0 M END > CHEMBL45407 > COC(=O)[C@H](Cc1cccc(c1)C(=N)N)[C@@H](CCc2ccccc2)NC(=O)c3ccc(cc3)c4ccccc4 > Thrombin $$$$ CHEMBL369161 SciTegic04131216432D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 6 1 0 21 22 1 0 22 4 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 27 1 0 32 33 2 0 33 24 1 0 30 34 1 0 34 35 2 0 34 36 1 0 M END > CHEMBL369161 > CCCc1nc2cc(OC3CCN(CC3)C(=N)C)ccc2n1Cc4ccc5ccc(cc5c4)C(=N)N > Thrombin $$$$ CHEMBL461192 SciTegic04131216432D 38 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 2 0 27 29 1 0 18 30 1 0 30 31 1 0 31 13 1 0 31 32 2 0 32 10 1 0 7 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 33 1 0 M END > CHEMBL461192 > CCOC(=O)CN(C(=O)c1ccc2N(C)C(=O)C(OCc3ccc(cc3)C(=N)N)Oc2c1)c4ccccc4 > Thrombin $$$$ CHEMBL55237 SciTegic04131216432D 41 43 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 20 19 1 1 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 2 0 32 34 1 0 25 35 1 0 35 36 2 0 35 37 1 0 20 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 M END > CHEMBL55237 > CC(=N)N1CCC(CC1)Oc2ccc(cc2)C(=O)N[C@@H](COc3cc(ccc3CC(=O)C(=O)O)C(=N)N)CC(=O)O > Thrombin $$$$ CHEMBL176405 SciTegic04131216432D 41 45 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 10 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 22 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 21 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 32 1 0 37 38 2 0 38 29 1 0 35 39 1 0 39 40 2 0 39 41 1 0 M END > CHEMBL176405 > CC(=N)N1CCC(CC1)N(C(=O)CCC(=O)O)c2ccc3c(c2)nc(C)n3Cc4ccc5ccc(cc5c4)C(=N)N > Thrombin $$$$ CHEMBL368131 SciTegic04131216432D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 19 27 1 0 27 28 1 0 28 16 1 0 M END > CHEMBL368131 > NC(=N)c1ccc2c(c1)ncn2CC(=O)N3CCC(Cc4ccccc4)CC3 > Thrombin $$$$ CHEMBL52350 SciTegic04131216432D 28 29 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 20 22 1 0 22 23 2 0 22 24 1 0 13 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 M END > CHEMBL52350 > NC(=N)c1ccc(cc1)C(=O)N[C@H](COc2cccc(c2)C(=N)N)CC(=O)O > Thrombin $$$$ CHEMBL597809 SciTegic04131216432D 26 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 9 1 0 13 14 1 1 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 24 26 1 0 M END > CHEMBL597809 > Cl.CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL171120 SciTegic04131216432D 38 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 10 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 19 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 18 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 29 1 0 34 35 2 0 35 26 1 0 32 36 1 0 36 37 2 0 36 38 1 0 M END > CHEMBL171120 > CC(=N)N1CCC(CC1)N(CC(=O)N)c2ccc3c(c2)nc(C)n3Cc4ccc5ccc(cc5c4)C(=N)N > Thrombin $$$$ CHEMBL55486 SciTegic04131216432D 36 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 25 34 1 0 34 35 2 0 34 36 1 0 M END > CHEMBL55486 > CC(=N)N1CCC(CC1)Oc2ccc(cc2)C(=O)NCCOc3cc(ccc3CCC(=O)O)C(=N)N > Thrombin $$$$ CHEMBL596999 SciTegic04131216432D 29 30 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 13 11 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 13 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 22 1 0 8 28 1 0 28 29 2 0 29 5 1 0 M END > CHEMBL596999 > Cl.NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCC3CCCCC3)cc1 > Thrombin $$$$ CHEMBL62807 SciTegic04131216432D 28 31 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 1 1 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 20 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 27 18 1 0 27 28 1 0 28 16 1 0 M END > CHEMBL62807 > C[C@H]1CCCC[C@@H]1Oc2cccc(c2O)c3nc4cc(C(=N)N)c(F)cc4[nH]3 > Thrombin $$$$ CHEMBL343827 SciTegic04131216432D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 10 27 1 0 27 7 1 0 27 28 2 0 28 4 1 0 M END > CHEMBL343827 > NC(=N)c1ccc2ncn(CC(=O)Nc3ccc(cc3)c4ccccc4)c2c1 > Thrombin $$$$ CHEMBL173480 SciTegic04131216432D 44 48 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 20 25 1 0 25 26 2 0 25 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 33 1 0 38 39 2 0 39 30 1 0 36 40 1 0 40 41 2 0 40 42 1 0 28 43 1 0 43 14 1 0 43 44 2 0 44 11 1 0 M END > CHEMBL173480 > CC(=N)N1CCC(CC1)Oc2ccc3cc(C(=O)NC(CC(=O)O)C(=O)O)n(Cc4ccc5ccc(cc5c4)C(=N)N)c3c2 > Thrombin $$$$ CHEMBL48691 SciTegic04131216432D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 2 0 19 21 1 0 11 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 9 1 0 25 26 1 0 7 27 1 0 27 28 2 0 28 4 1 0 M END > CHEMBL48691 > NC(=N)c1ccc(Oc2cc(Oc3ccc(cc3)C(=N)N)c(Cl)cc2Cl)cc1 > Thrombin $$$$ CHEMBL48965 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 12 14 1 0 14 15 2 0 14 16 1 0 6 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 24 26 1 0 26 27 2 0 26 28 1 0 18 29 2 0 29 3 1 0 29 30 1 0 M END > CHEMBL48965 > COc1c(F)c(Oc2cccc(c2)C(=N)N)nc(Oc3cccc(c3)C(=N)N)c1F > Thrombin $$$$ CHEMBL199272 SciTegic04131216432D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 8 1 0 6 14 2 0 14 15 1 0 15 16 2 0 16 4 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 22 25 1 0 25 26 2 0 25 27 1 0 17 28 1 0 28 29 2 0 28 30 1 0 M END > CHEMBL199272 > CCOc1cc(OC2CCOCC2)cc(c1)C(Nc3ccc(cc3)C(=N)N)C(=O)O > Thrombin $$$$ CHEMBL154238 SciTegic04131216432D 37 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 18 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 27 29 1 0 29 30 2 0 29 31 1 0 20 32 1 0 32 33 1 0 32 34 1 0 32 35 1 0 14 36 1 0 36 37 2 0 37 11 1 0 M END > CHEMBL154238 > CS(=O)(=O)c1ccccc1c2ccc(NC(=O)c3cc(nn3c4cccc(c4)C(=N)N)C(F)(F)F)cc2 > Thrombin $$$$ CHEMBL418839 SciTegic04131216432D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 2 0 20 11 1 0 16 21 1 0 21 22 2 0 21 23 1 0 7 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 27 1 0 25 32 2 0 32 5 1 0 M END > CHEMBL418839 > CC(C)Oc1cc(NC(=O)c2ccc3cc(ccc3c2)C(=N)N)cc(OC4CCCC4)c1 > Thrombin $$$$ CHEMBL182547 SciTegic04131216432D 33 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 2 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 8 18 1 0 18 19 1 0 19 20 1 0 20 18 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 24 1 0 29 30 2 0 30 21 1 0 26 31 1 0 31 32 2 0 31 33 1 0 M END > CHEMBL182547 > CN1CCc2ccc(cc2C1C3CCCCC3)C4CC4c5ccc6cc(ccc6c5)C(=N)N > Thrombin $$$$ CHEMBL1808958 SciTegic04131216432D 39 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 9 1 0 7 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 31 34 1 0 34 35 2 0 34 36 1 0 24 37 1 0 37 38 1 0 38 20 1 0 38 39 2 0 39 17 1 0 M END > CHEMBL1808958 > CCOC(=O)CN(Cc1cc(F)cc(F)c1)c2ccc3N(C)CC(C)(COc4ccc(cc4)C(=N)N)Oc3c2 > Thrombin $$$$ CHEMBL379186 SciTegic04131216432D 46 49 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 6 10 2 0 10 11 1 0 11 12 2 0 12 4 1 0 11 13 1 0 13 14 1 0 13 15 1 0 10 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 20 19 1 1 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 20 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 33 1 0 36 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 41 1 0 M END > CHEMBL379186 > CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCN(CC3)C(=O)C4CCNCC4 > Thrombin $$$$ CHEMBL198631 SciTegic04131216432D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 6 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 23 26 1 0 26 27 2 0 26 28 1 0 18 29 1 0 29 30 2 0 29 31 1 0 M END > CHEMBL198631 > CCOc1cc(ccc1OCc2ccccc2)C(Nc3ccc(cc3)C(=N)N)C(=O)O > Thrombin $$$$ CHEMBL54093 SciTegic04131216432D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 2 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 10 1 0 14 19 1 0 19 20 2 0 19 21 1 0 M END > CHEMBL54093 > Cc1cc(C)c(O)c(c1)c2cc3cc(ccc3[nH]2)C(=N)N > Thrombin $$$$ CHEMBL7967 SciTegic04131216432D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 2 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 2 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 22 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 30 31 1 0 31 32 2 0 31 33 2 0 31 34 1 0 M END > CHEMBL7967 > CC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N > Thrombin $$$$ CHEMBL323309 SciTegic04131216432D 47 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 0.0000 0.0000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 15 1 0 13 20 1 0 20 10 1 0 13 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 29 30 1 0 27 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 36 37 1 0 37 38 2 0 37 39 2 0 37 40 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 44 46 1 0 44 47 1 0 M END > CHEMBL323309 > NC(=N)c1cccc(c1)C2=NOC(Cn3cnnn3)(C2)C(=O)Nc4ccc(cc4Cl)c5ccccc5S(=O)(=O)N.OC(=O)C(F)(F)F > Thrombin $$$$ CHEMBL209910 SciTegic04131216432D 47 49 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 6 10 2 0 10 11 1 0 11 12 2 0 12 4 1 0 11 13 1 0 13 14 1 0 13 15 1 0 10 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 20 19 1 1 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 20 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 33 1 0 37 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 2 3 45 46 1 0 45 47 1 0 M END > CHEMBL209910 > CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCCN(CC3)C(=O)CCN=C(N)N > Thrombin $$$$ CHEMBL309879 SciTegic04131216432D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 21 26 1 0 26 27 2 0 26 28 1 0 17 29 2 0 29 13 1 0 15 30 1 0 30 31 2 0 30 32 1 0 11 33 2 0 33 7 1 0 M END > CHEMBL309879 > Cc1nccn1c2cccc(Oc3cc(cc(Oc4cc(ccc4O)C(=N)N)n3)C(=O)O)c2 > Thrombin $$$$ CHEMBL25063 SciTegic04131216432D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 7 18 2 0 18 19 1 0 19 20 2 0 20 5 1 0 20 21 1 0 21 3 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 32 35 1 0 35 36 2 0 35 37 1 0 M END > CHEMBL25063 > CCc1nc2cc(OC3CCN(CC3)C(=N)C)ccc2n1Cc4ccc(cc4)c5ccc(cc5)C(=N)N > Thrombin $$$$ CHEMBL366921 SciTegic04131216432D 49 53 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 1 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 1 0 6 17 1 0 17 18 2 0 17 19 1 0 20 19 1 1 20 21 1 0 21 22 2 0 21 23 1 0 20 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 5 30 2 0 30 31 1 0 31 32 2 0 32 3 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 35 1 0 30 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 47 48 1 0 48 49 2 0 49 44 1 0 M END > CHEMBL366921 > COc1cc([C@@H](Nc2ccc(cc2)C(=N)N)C(=O)N[C@H](C(=O)O)c3ccccc3)c(cc1OCc4ccccc4)C(=O)Cc5ccccc5 > Thrombin $$$$ CHEMBL283901 SciTegic04131216432D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 7 18 2 0 18 19 1 0 19 20 2 0 20 5 1 0 20 21 1 0 21 3 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 33 35 1 0 35 36 2 0 35 37 1 0 M END > CHEMBL283901 > CCc1nc2cc(OC3CCN(CC3)C(=N)C)ccc2n1Cc4ccc(cc4)c5cccc(c5)C(=N)N > Thrombin $$$$ CHEMBL46842 SciTegic04131216432D 33 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 14 13 1 1 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 1 0 14 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 29 1 0 M END > CHEMBL46842 > CCCc1ccc(cc1)S(=O)(=O)N[C@@H](Cc2ccc(cc2)C(=N)N)C(=O)N(C)C3CCCC3 > Thrombin $$$$ CHEMBL91757 SciTegic04131216432D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Br 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 19 21 1 0 21 22 2 0 21 23 1 0 10 24 1 0 24 6 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 30 32 1 0 32 33 2 0 32 34 1 0 M END > CHEMBL91757 > Cc1cccc2c1c(Br)c(C(=O)NCc3cccc(c3)C(=N)N)n2Cc4cccc(c4)C(=N)N > Thrombin $$$$ CHEMBL175398 SciTegic04131216432D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 10 14 2 0 14 15 1 0 15 7 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 22 30 1 0 30 31 1 0 31 19 1 0 M END > CHEMBL175398 > NC(=N)c1ccc2c(c1)c(CCO)cn2CC(=O)N3CCC(Cc4ccccc4)CC3 > Thrombin $$$$ CHEMBL603544 SciTegic04131216432D 25 25 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 8 1 0 12 13 1 1 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 20 23 1 0 23 24 2 0 23 25 1 0 M END > CHEMBL603544 > Cl.CC(C)CC(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL597202 SciTegic04131216432D 26 25 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 3 4 1 0 4 5 1 0 5 6 1 1 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 9 1 0 13 14 1 1 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 24 26 1 0 M END > CHEMBL597202 > Cl.Cl.CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(=N)N > Thrombin $$$$ CHEMBL380813 SciTegic04131216432D 39 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 2 0 20 11 1 0 17 21 1 0 21 22 2 0 21 23 1 0 9 24 1 0 24 25 2 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 26 1 0 35 30 1 0 6 36 1 0 36 37 2 0 37 3 1 0 37 38 1 0 38 39 1 0 M END > CHEMBL380813 > COc1ccc(CCN(Cc2ccc3ccc(cc3c2)C(=N)N)C(=O)c4cccc5ccccc45)cc1OC > Thrombin $$$$ CHEMBL136986 SciTegic04131216432D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 Cl 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 27 28 1 0 28 29 2 0 28 30 2 0 28 31 1 0 10 32 1 0 32 7 1 0 32 33 2 0 33 4 1 0 M END > CHEMBL136986 > NC(=N)c1ccc2[nH]cc(CC(=O)Nc3ccc(cc3Cl)c4ccccc4S(=O)(=O)N)c2c1 > Thrombin $$$$ CHEMBL330125 SciTegic04131216432D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 17 25 1 0 25 26 1 0 26 14 1 0 13 27 1 0 27 10 1 0 27 28 2 0 M END > CHEMBL330125 > NC(=N)c1cccc(c1)N2CCN(C3CCN(Cc4ccccc4)CC3)C2=O > Thrombin $$$$ CHEMBL121575 SciTegic04131216432D 32 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 13 30 1 0 30 10 1 0 30 31 2 0 8 32 2 0 32 4 1 0 M END > CHEMBL121575 > NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(cc3)c4ccccn4)C2=O)c1 > Thrombin $$$$ CHEMBL331561 SciTegic04131216432D 37 40 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 9 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 1 0 18 16 1 1 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 25 33 1 0 33 34 2 0 33 35 1 0 21 36 1 0 36 18 1 0 36 37 2 0 M END > CHEMBL331561 > COc1ccc2ccc(cc2c1)S(=O)(=O)N(C)[C@H]3CCN(Cc4cc(ccc4NC(=O)C)C(=N)N)C3=O > Thrombin $$$$ CHEMBL331666 SciTegic04131216432D 33 36 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 9 1 0 12 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 18 17 1 1 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 27 29 1 0 29 30 2 0 29 31 1 0 21 32 1 0 32 18 1 0 32 33 2 0 M END > CHEMBL331666 > COc1nccc(n1)c2ccc(s2)S(=O)(=O)N[C@H]3CCN(Cc4cccc(c4)C(=N)N)C3=O > Thrombin $$$$ CHEMBL319264 SciTegic04131216432D 14 15 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 7 1 0 13 14 2 0 14 4 1 0 M END > CHEMBL319264 > NC(=N)c1ccc2cccc(N)c2c1 > Thrombin $$$$ CHEMBL495143 SciTegic04131216432D 41 43 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 S 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 17 16 1 1 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 23 25 1 0 25 26 2 0 25 27 1 0 17 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 33 40 1 0 40 41 1 0 41 30 1 0 M END > CHEMBL495143 > NCCC(=O)Nc1cccc(c1)S(=O)(=O)N[C@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCC(CCCC(=O)O)CC3 > Thrombin $$$$ fmcs-1.0/benchmark/chembl13_knearest_2.fmcs.mcsb_out000644 000770 000024 00001013544 11754344113 022665 0ustar00dalkestaff000000 000000 #MCS-Benchmark-Output/1 #software fmcs/1.0b1 RDKit/2011.12.1pre #options atom-compare=elements bond-compare=bondtypes min-num-atoms=2 timeout=30.00 #timestamp 2012-05-08T23:11:22.090756 #File chembl13_knearest_2.smi # Loaded 2000 structures. # Test cases found using 2-nearest Tanimoto search. Seed=2486356142 # query=CHEMBL526291 num hits=2 minimum score=0.97 # Using CHEMBL526291 CHEMBL498211 1 . 1 29 32 0.09 [#6]-[#6](-[#6]:1:[#6]:[#6]:[#7]:2:[#6](:[#7]:[#6](:[#6]:2-[#6]:2:[#6]:[#6]:[#7]:[#6](:[#7]:2)-[#7])-[#6]:2:[#6]:[#6]:[#6](-[F]):[#6]:[#6]:2):[#6]:1)-[#6]-[#7](-[#6])-[#6] # query=CHEMBL79165 num hits=2 minimum score=0.87 # Using CHEMBL79165 CHEMBL282433 2 . 1 18 19 0.00 [#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7]-[#6](-[#7]-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#6])=[#7] # query=CHEMBL283052 num hits=2 minimum score=0.99 # Using CHEMBL283052 CHEMBL26288 3 . 1 27 30 0.00 [#6]-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]:1:[#6](:[#6]:2:[#6](:[#7]:[#7]:[#6](:[#6]:2:[#6]:1-[#6])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6])-[#6] # query=CHEMBL357551 num hits=2 minimum score=1.00 # Using CHEMBL153934 CHEMBL152361 4 . 1 20 20 0.54 [#6]-[#7](-[#6]:1:[#6]:[#6]:[#6](-[#6]-[#6](-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6])=[#8]):[#6]:[#6]:1)-[#6] # query=CHEMBL485450 num hits=2 minimum score=0.99 # Using CHEMBL485450 CHEMBL498061 5 . 1 26 29 0.00 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#7]:1:[#6](:[#6]:[#7]:[#6]:1)-[#6]-[#7]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL57240 num hits=2 minimum score=1.00 # Using CHEMBL57240 CHEMBL57287 6 . 1 43 45 0.01 [#6]-[#6](-[#6](=[#8])-[#8]-[#6]-[#8]-[#6](=[#8])-[#6]-1(-[#8]-[#6]:2:[#6]:[#6]:[#6](:[#6]:[#6]:2-[#8]-1)-[#6]-[#6](-[#7]-[#6]-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[Cl])-[#8])-[#6])-[#6](=[#8])-[#8]-[#6]-[#8]-[#6](=[#8])-[#6](-[#6])-[#6])-[#6] # query=CHEMBL1385688 num hits=2 minimum score=0.98 # Using CHEMBL1385688 CHEMBL1447662 7 . 1 21 21 0.00 [#6]-[#6]-[#6](=[#8])-[#7]-[#6](-[#7]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](=[#8])(=[#8])-[#7]-[#6](=[#8])-[#6])=[#16] # query=CHEMBL118111 num hits=2 minimum score=0.99 # Using CHEMBL118111 CHEMBL450591 8 . 1 20 20 0.00 [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#8]-[#6](-[#6]=[#6]-[#6]:1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8])=[#8] # query=CHEMBL348206 num hits=2 minimum score=0.95 # Using CHEMBL348206 CHEMBL151444 9 . 1 21 22 0.15 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#8]-[#6]-[#6]-1-[#7](-[#6](-[#6]-[#16]-[#6])=[#8])-[#6]-[#6]-[#16]-1-[#8] # query=CHEMBL1765397 num hits=2 minimum score=1.00 # Using CHEMBL1765397 CHEMBL359935 10 . 1 47 50 0.01 [#6]-[#6]-1=[#6]-[#6](-[#6]-[#6](-[#8]-[#6](-[#6]-[#6](-[#7]-[#6](-[#6](-[#7](-[#6](-[#6](-[#7]-[#6](-[#6](-[#6]-1)-[#6])=[#8])-[#6])=[#8])-[#6])-[#6]-[#6]:1:[#6](:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[Br])=[#8])-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8])=[#8])-[#6])-[#6] # query=CHEMBL565844 num hits=2 minimum score=0.89 # Using CHEMBL565844 CHEMBL894 11 . 1 16 16 0.00 [#6]-[#6](-[#6](-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[Cl])=[#8])-[#7]-[#6](-[#6])(-[#6])-[#6] # query=CHEMBL7929 num hits=2 minimum score=0.91 # Using CHEMBL7929 CHEMBL7914 12 . 1 27 30 0.00 [#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#6]:1:[#6]:[#6]-2:[#6](-[#6](-[#7]-[#6]-2=[#8])=[#8]):[#6]:[#6]:1-[#7]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6] # query=CHEMBL1097745 num hits=2 minimum score=0.81 # Using CHEMBL1097745 CHEMBL1096398 13 . 1 23 24 2.00 [#6]:[#6]:[#6]:[#6]:[#6]:[#6]:[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#7]-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])-[#7] # query=CHEMBL540787 num hits=2 minimum score=0.81 # Using CHEMBL540787 CHEMBL1371050 14 . 1 13 13 0.00 [#7]-[#6](=[#7])-[#6]-[#8]-[#6]:1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[Cl])-[Cl] # query=CHEMBL1592475 num hits=2 minimum score=0.88 # Using CHEMBL1592475 CHEMBL1719573 15 . 1 23 24 0.12 [#8]=[#6](-[#7]-[#7]-[#6](-[#6]-[#7]:1:[#7]:[#6](:[#6]:[#6]:1-[#6])-[#6])=[#8])-[#6]-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL173535 num hits=2 minimum score=0.99 # Using CHEMBL173535 CHEMBL368519 16 . 1 17 19 0.10 [#6]-[#6]-[#6]-1-[#6]-[#6]:2:[#6](:[#7]:[#6]:3:[#7]:[#6]:[#7]:[#7]:3:[#6]:2-[#7]-1-[#6]-[#6])-[#6] # query=CHEMBL1873089 num hits=2 minimum score=0.94 # Using CHEMBL1873089 CHEMBL1334102 17 . 1 22 23 0.06 [#8]=[#6](-[#6]:1:[#8]:[#6]:[#6]:[#6]:1)-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6](-[#16](-[#7](-[#6]-[#6])-[#6]-[#6])(=[#8])=[#8]):[#6]:1 # query=CHEMBL1682991 num hits=2 minimum score=0.87 # Using CHEMBL1682991 CHEMBL1682990 18 . 1 21 22 0.12 [#6]-[#6](-[#7](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#7]:1)-[#6]:1:[#7]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL294229 num hits=2 minimum score=0.99 # Using CHEMBL294229 CHEMBL59869 19 . 1 26 28 0.00 [#6]-[#6](-[#8]-[#6]-1-[#7]=[#6](-[#6]:2:[#6]:[#6](:[#6]:[#6]:[#6]:2-[#7](-[#6]-1=[#8])-[#6]-[#6]-[#8])-[Cl])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL1501591 num hits=2 minimum score=0.79 # Using CHEMBL1501591 CHEMBL1370010 20 . 1 14 14 0.02 [#6]-[#6](:[#6]:1:[#6]:[#6]:[#6](-[#8]):[#6](:[#6]:1)-[#7]):[#6]:[#6](:[#8])=[#8] # query=CHEMBL1491536 num hits=2 minimum score=0.95 # Using CHEMBL1491536 CHEMBL1610402 21 . 1 24 26 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-1-[#7](-[#6](-[#6](=[#6]-1-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])-[#8])=[#8])-[#6] # query=CHEMBL1398388 num hits=2 minimum score=0.95 # Using CHEMBL1398388 CHEMBL1707239 22 . 1 24 27 0.00 [#8]=[#6](-[#6]:1:[#6]:[#7]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7]:1)-[#7]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[#7]:1:[#6]:[#7]:[#6]:[#7]:1)-[Cl] # query=CHEMBL557548 num hits=2 minimum score=0.96 # Using CHEMBL557548 CHEMBL539650 23 I 1 39 42 30.01 [#6]-[#6](-[#16]-[#6]:1:[#6]:2:[#6]:[#6](-[#8]-[#6]-[#6]:3:[#6]:[#6]:[#6]:[#6]:[#7]:3):[#6]:[#6]:[#6]:2:[#7](-[#6]-[#6]:2:[#6]:[#6]:[#6](-[#6]:[#7]:[#6]):[#6]:[#6]:2):[#6]:1-[#6]-[#6](-[#6](-[#8])=[#8])(-[#6])-[#6])(-[#6])-[#6] # query=CHEMBL605902 num hits=2 minimum score=0.98 # Using CHEMBL605902 CHEMBL606276 24 . 1 21 23 0.00 [#6]-[#8]-[#7]=[#6]-[#6]-1-[#8]-[#6](-[#6](-[#6]-1-[#8])-[#8])-[#7]:1:[#6]:[#7]:[#6]:2:[#6](:[#7]:[#6]:[#7]:[#6]:1:2)-[#7] # query=CHEMBL1085746 num hits=2 minimum score=0.89 # Using CHEMBL1085746 CHEMBL589135 25 . 1 24 25 0.00 [#8]=[#6](-[#7]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#8]-[#6](:[#6]:[#6]):[#6]:[#6])-[#7]-[#6]-[#6]:1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[Cl])-[Cl] ## Total: 25/33.3s (0.8/s) Complete: 24/3.3s (7.4/s) Incomplete: 1/30.0s Fail: 0 Kill: 0 # query=CHEMBL1326573 num hits=2 minimum score=0.99 # Using CHEMBL1326573 CHEMBL1534275 26 . 1 18 19 0.00 [#6]-[#6]:1:[#6](:[#6](:[#7](:[#6](:[#6]:1)-[#6])-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[Cl])=[#8])-[#6]#[#7] # query=CHEMBL191866 num hits=2 minimum score=0.97 # Using CHEMBL191866 CHEMBL373148 27 . 1 30 32 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]-2:[#6](-[#6](-[#7](-[#6]-[#6]-2)-[#6](=[#8])-[#6]-[#6](-[#6](=[#8])-[#7]-2-[#6](-[#6]-[#6]-[#6]-2)-[#6]#[#7])-[#7])-[#6](-[#6])(-[#6])-[#6]):[#6]:1 # query=CHEMBL512663 num hits=2 minimum score=0.93 # Using CHEMBL512663 CHEMBL469576 28 . 1 23 25 0.00 [F]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[#6]-[#7]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#7]-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[Cl] # query=CHEMBL1365757 num hits=2 minimum score=0.98 # Using CHEMBL1365757 CHEMBL1336263 29 . 1 24 26 0.94 [#6]-[#6]-[#8]-[#6](-[#6]-1-[#6](-[#6](-[#6]-1-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL1541444 num hits=2 minimum score=0.99 # Using CHEMBL1541444 CHEMBL1471382 30 . 1 29 31 1.30 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6](-[#6]-[#7]-[#6](-[#6]-2-[#6]-[#6]-[#6]-[#7](-[#16](-[#7]-3-[#6]-[#6]-[#6]-[#6]-[#6]-3)(=[#8])=[#8])-[#6]-2)=[#8]):[#6]:1)-[#8]-[#6] # query=CHEMBL259562 num hits=2 minimum score=0.87 # Using CHEMBL259562 CHEMBL177909 31 . 1 28 31 0.00 [#6](-[#6]-1-[#6](-[#7](-[#6]-1-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8])-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[F])=[#8])-[#6]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1515359 num hits=2 minimum score=0.98 # Using CHEMBL1515359 CHEMBL1590658 32 . 1 32 35 0.00 [#8]=[#6](-[#6]=[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[#7]-1-[#6]-[#6]-[#8]-[#6]-[#6]-1)-[#16](=[#8])(=[#8])-[#7]-1-[#6]-[#6]-[#8]-[#6]-[#6]-1 # query=CHEMBL223517 num hits=2 minimum score=0.95 # Using CHEMBL223517 CHEMBL375852 33 . 1 26 29 1.08 [#8]=[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]:1:[#16]:[#6](:[#7]:[#6]:1-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL57249 num hits=2 minimum score=0.98 # Using CHEMBL57249 CHEMBL56975 34 . 1 47 51 0.01 [#6]-[#6](-[#6]-[#6]:1:[#6]:[#6]-2:[#6](-[#8]-[#6](-[#8]-2)(-[#6](=[#8])-[#8]-[#6]-[#6]-[#8]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6](=[#8])-[#8]-[#6]-[#6]-[#8]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:1)-[#7]-[#6]-[#6](-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[Cl])-[#8] # query=CHEMBL1435859 num hits=2 minimum score=0.99 # Using CHEMBL1435859 CHEMBL1520489 35 . 1 24 25 0.00 [#6]-[#8]-[#6]-[#6]-[#7]-[#6](=[#8])-[#6]-1(-[#7](-[#6]-[#6]=[#6]-1)-[#6](=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6](-[#6])-[#6] # query=CHEMBL1354685 num hits=2 minimum score=0.93 # Using CHEMBL1354685 CHEMBL471754 36 . 1 31 31 6.29 [#6]-[#6]-[#6]-[#6](-[#6](-[#6]-[#6]-[#6](-[#6]-[#6]-[#6]-[#6]-1-[#6](-[#6](-[#8]-[#6](-[#6])=[#8])-[#6]-[#6]-[#6]-1(-[#6]-[#6]-[#6])-[#6])(-[#6])-[#6])-[#6])-[#6]-[#6])-[#6] # query=CHEMBL1549146 num hits=2 minimum score=0.94 # Using CHEMBL1549146 CHEMBL1536719 37 I 1 29 32 30.01 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6](-[#7]-[#6]:1:[#6]:[#6]:[#7]:[#7]:1-[#6]-1-[#6]-[#6]-[#7](-[#6]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)=[#8] # query=CHEMBL197465 num hits=2 minimum score=0.91 # Using CHEMBL197465 CHEMBL195452 38 . 1 22 24 0.00 [#8]=[#6](-[#6]:1:[#6]:[#7]:[#6]:2:[#16]:[#6](:[#6]:[#6]:2:[#6]:1-[#8])-[#6])-[#7]-[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[Cl] # query=CHEMBL1415078 num hits=2 minimum score=0.96 # Using CHEMBL1415078 CHEMBL1868349 39 . 1 24 27 0.00 [#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-1(-[#6]-[#6]-[#6]-[#6]-1)-[#6]:1:[#7]:[#8]:[#6](:[#7]:1)-[#6]-[#7]-1-[#6]-[#6]-[#8]-[#6]-[#6]-1 # query=CHEMBL1564645 num hits=2 minimum score=0.96 # Using CHEMBL1564645 CHEMBL1433675 40 . 1 25 27 0.00 [#8]=[#6](-[#6]-[#16]-[#6]:1:[#8]:[#6](:[#7]:[#7]:1)-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[Cl])-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL312185 num hits=2 minimum score=0.99 # Using CHEMBL312185 CHEMBL314782 41 . 1 27 30 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#8])-[#6]-1=[#7]-[#7](-[#6](-[#6]-2-[#6]-[#6]=[#6]-[#6]-[#6]-1-2)=[#8])-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-1 # query=CHEMBL1773608 num hits=2 minimum score=0.89 # Using CHEMBL1773608 CHEMBL69224 42 . 1 22 24 0.07 [#8]=[#6]:1:[#6](:[#6](:[#8]:[#6]:2:[#6]:[#6](:[#6]:[#6](:[#6]:1:2)-[#8])-[#8])-[#6]:1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#8])-[#8])-[#6] # query=CHEMBL1365088 num hits=2 minimum score=0.95 # Using CHEMBL1365088 CHEMBL1489011 43 . 1 29 32 0.00 [#6]:1:[#6]:[#8]:[#6](:[#6]:1)-[#6](-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=[#8])-[#6]-[#16]-[#6]:1:[#7]:[#7](:[#6](:[#16]:1)=[#16])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL1862634 num hits=2 minimum score=0.98 # Using CHEMBL1862634 CHEMBL1858421 44 . 1 20 22 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]:1:[#8]:[#6]:[#6](:[#7]:1)-[#6]-[#7]:1:[#6]:[#6]:[#7]:[#6]:1-[#6] # query=CHEMBL563796 num hits=2 minimum score=1.00 # Using CHEMBL551656 CHEMBL563796 45 . 1 33 37 0.11 [#6]-[#6]-[#6](-[#6]:1:[#6]-2:[#6](-[#6]:3:[#6]:[#6]:4-[#6](-[#6](-[#8]-[#6]-[#6]:4:[#6](:[#7]:3-[#6]-2)=[#8])=[#8])(-[#6]-[#6])-[#8]):[#7]:[#6]:2:[#6]:[#6]:[#6](:[#6]:[#6]:2:1)-[#8]-[#6])-[#6]-[#6] # query=CHEMBL1170490 num hits=2 minimum score=1.00 # Using CHEMBL1170490 CHEMBL1683773 46 . 1 48 54 0.01 [#6]-[#6](-[#7]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#6](-[#7]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=[#8])-[#6]:1:[#6]:[#6](:[#7]:[#6](:[#6]:1)-[#6]:1:[#6]:[#6]:[#6]:2:[#7]:[#6](:[#6](:[#6]:2:[#6]:1)-[#6])-[#6])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])=[#8] # query=CHEMBL1717387 num hits=2 minimum score=0.98 # Using CHEMBL1717387 CHEMBL1347515 47 . 1 24 26 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-1(-[#6]-[#6]-[#8]-[#6]-[#6]-1)-[#6]-[#7]-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL136497 num hits=2 minimum score=0.91 # Using CHEMBL136497 CHEMBL1490418 48 . 1 15 16 0.02 [Cl]-[#6]:1:[#6]:[#6](-[#6]:2:[#7]:[#6](-[#7]):[#7]:[#6](-[#7]):[#7]:2):[#6]:[#6]:[#6]:1 # query=CHEMBL452673 num hits=2 minimum score=0.93 # Using CHEMBL452673 CHEMBL46084 49 . 1 13 13 0.00 [#6]-[#8]-[#6]-1=[#6](-[#6](-[#8]-[#6]-1=[#8])-[#6](-[#8])-[#6]-[#8])-[#8] # query=CHEMBL157509 num hits=2 minimum score=0.98 # Using CHEMBL157509 CHEMBL182170 50 . 1 38 41 0.00 [#8]-[#6]-[#6]-[#7]-[#6]:1:[#7]:[#6](:[#6]:2:[#7]:[#6](:[#7]:[#6](:[#6]:2:[#7]:1)-[#7]-[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#7]-[#6]-[#6]-[#8])-[#7]-[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6] ## Total: 50/73.2s (0.7/s) Complete: 48/13.1s (3.7/s) Incomplete: 2/60.0s Fail: 0 Kill: 0 # query=CHEMBL1390704 num hits=2 minimum score=0.83 # Using CHEMBL1390704 CHEMBL1410096 51 . 1 25 26 0.00 [#6]-[#6]-[#8]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[#8]-[#16](=[#8])(=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]=[#6](-[#6](=[#8])-[#7])-[#6] # query=CHEMBL1783552 num hits=2 minimum score=0.87 # Using CHEMBL1783552 CHEMBL1783556 52 . 1 20 21 0.00 [#7]-[#6]:1:[#7]:[#6]:[#6](:[#7]:[#6]:1-[#6]-[#7]-[#6](-[#7]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#16])-[Cl] # query=CHEMBL144221 num hits=2 minimum score=0.84 # Using CHEMBL144221 CHEMBL144276 53 . 1 19 21 0.00 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]:1:[#7]:[#7]:[#6]-2:[#6](-[#6](-[#6]-[#6]-2(-[#6])-[#6])(-[#6])-[#6]):[#7]:1 # query=CHEMBL1716431 num hits=2 minimum score=0.98 # Using CHEMBL1716431 CHEMBL1720610 54 . 1 37 40 0.00 [#6]-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1-[#7]-[#6](=[#8])-[#6]-[#7](-[#6](=[#8])-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#16](=[#8])(=[#8])-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6])-[#6] # query=CHEMBL1254142 num hits=2 minimum score=0.99 # Using CHEMBL1254142 CHEMBL1254396 55 . 1 26 29 6.34 [#6]-[#8]-[#6]-1-[#8]-[#6]-2(-[#6]:3:[#6]:[#6]:[#6]:[#6]:[#6]:3)-[#6]-[#6]-[#6](-[#7](-[#6]:3:[#6]:[#6]:[#6]:[#6]:[#6]:3)-[#7]-[#6]-2=[#6]-[#6]-1)=[#8] # query=CHEMBL1086447 num hits=2 minimum score=0.69 # Using CHEMBL1086447 CHEMBL256146 56 . 1 10 9 0.01 [#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#6]=[#6]-[#6])=[#8] # query=CHEMBL455651 num hits=2 minimum score=0.99 # Using CHEMBL455651 CHEMBL454648 57 . 1 28 30 0.00 [#6]-[#7]-[#6](-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[F])-[#7]-[#6]:1:[#7]:[#6](:[#6](:[#6]:[#7]:1)-[F])-[#6]:1:[#6]:[#7]:[#6](:[#7]:1-[#6](-[#6])-[#6])-[#6])=[#8] # query=CHEMBL251545 num hits=2 minimum score=0.99 # Using CHEMBL251545 CHEMBL251544 58 . 1 36 39 0.00 [#6]-[#7](-[#6](=[#8])-[#6](-[#6](=[#8])-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](-[#7]-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#7])=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1557193 num hits=2 minimum score=0.91 # Using CHEMBL1557193 CHEMBL1455372 59 . 1 31 32 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7](-[#16](-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](=[#8])-[#8]-[#6]-[#6](=[#8])-[#7]-[#6]-[#6]:[#6]:[#6]:[#6])(=[#8])=[#8])-[#6] # query=CHEMBL1705567 num hits=2 minimum score=0.99 # Using CHEMBL1705567 CHEMBL1543230 60 . 1 32 35 11.63 [#8]=[#6](-[#7]-[#6]:1:[#6]:[#6]:[#7]:[#7]:1-[#6]-1-[#6]-[#6]-[#7](-[#6]-[#6]:2:[#6]:[#6]:[#6](-[#8]-[#6]-[#6]):[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL129470 num hits=2 minimum score=0.95 # Using CHEMBL129470 CHEMBL130352 61 . 1 19 20 0.00 [#6]-[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#6]:1:[#6](:[#7]:[#7]:[#6]:1-[#6](-[F])(-[F])-[F])-[#8] # query=CHEMBL463786 num hits=2 minimum score=0.89 # Using CHEMBL463786 CHEMBL456839 62 . 1 22 23 1.78 [#6]-[#6]-1=[#6](-[#6](-[#6]-[#6]-[#6]-1-[#8])(-[#6])-[#6])-[#6]=[#6]-[#6](-[#6]=[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL1879423 num hits=2 minimum score=0.97 # Using CHEMBL1879423 CHEMBL1892495 63 . 1 39 42 0.01 [#6]-[#8]-[#6]-[#8]-[#6]-[#6]-[#7]:1:[#6]:[#6](:[#7]:[#7]:1)-[#6]-[#7]-1-[#6](-[#6](-[#7](-[#16](-[#6]-[#6]-1)(=[#8])=[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6](-[#6])-[#6])=[#8] # query=CHEMBL1093042 num hits=2 minimum score=0.93 # Using CHEMBL1093042 CHEMBL1092762 64 . 1 18 18 0.00 [#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#6](-[#6]-[#6]-[#6]-[#6]-[#6](=[#8])-[#7]-[#8])=[#8] # query=CHEMBL1630591 num hits=2 minimum score=0.91 # Using CHEMBL1630591 CHEMBL1630599 65 . 1 18 19 0.00 [#6]-[#6](-[#7]-[#6]:1:[#8]:[#7]:[#6](:[#7]:1)-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#7](-[#8])=[#8])-[#6] # query=CHEMBL360642 num hits=2 minimum score=0.99 # Using CHEMBL360642 CHEMBL186585 66 . 1 22 24 0.00 [#7]-[#6]-[#6]-[#7]:1:[#6]:[#6](:[#6]:2:[#6]:[#6](:[#6]:[#6]:[#6]:1:2)-[F])-[#16](=[#8])(=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1209628 num hits=2 minimum score=0.99 # Using CHEMBL1209628 CHEMBL1209625 67 . 1 24 26 0.00 [#6]-[#6](-[#6]-[#6]-1-[#7]:2:[#6](-[#6]-[#7](-[#16]-1(=[#8])=[#8])-[#6](-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[Cl])-[#6]):[#6]:[#7]:[#6]:2)-[#6] # query=CHEMBL588683 num hits=2 minimum score=0.92 # Using CHEMBL588683 CHEMBL1336856 68 . 1 25 27 0.00 [#8]=[#6](-[#7]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]:1:[#7]:[#6](:[#6]:[#6]:1)-[#6](-[F])(-[F])-[F])-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL403999 num hits=2 minimum score=0.87 # Using CHEMBL403999 CHEMBL252616 69 . 1 26 28 1.88 [#6]-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6](-[#6]-2(-[#6]-[#6](:[#7]:[#6]):[#8])-[#6]-[#6]-2)-[#7]-1-[#16](-[#6]:1:[#6]:[#6]:[#6](-[Cl]):[#6]:[#6]:1)(=[#8])=[#8] # query=CHEMBL1863000 num hits=2 minimum score=0.97 # Using CHEMBL1863000 CHEMBL1863213 70 . 1 32 35 0.01 [F]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[#6](-[#6]:1:[#6]:[#7]:[#6]:[#6]:[#6]:1)-[#7]-[#6]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6](-[F])(-[F])-[F])-[Cl] # query=CHEMBL230154 num hits=2 minimum score=1.00 # Using CHEMBL218010 CHEMBL230154 71 . 1 39 42 0.01 [#7]-[#6]-[#6]-[#7](-[#6]:1:[#7]:[#6](:[#7]:[#6](:[#7]:1)-[#7]-1-[#6]-[#6](-[#6]-[#6](-[#6]-1)-[#7])-[#7])-[#7]-[#6]:1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#7]-[#6](-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[Cl])=[#8])-[#8])-[#6]-[#6]-[#7] # query=CHEMBL93151 num hits=2 minimum score=0.96 # Using CHEMBL93151 CHEMBL92530 72 . 1 30 33 0.00 [#7]=[#6](-[#6]:1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#6]-[#7]-1-[#6]-[#6]-[#6](-[#6]-1=[#8])-[#7]-[#16](=[#8])(=[#8])-[#6]:1:[#6]:[#6]:2:[#6]:[#6]:[#7]:[#6]:[#6]:2:[#16]:1)-[#8])-[#7] # query=CHEMBL62331 num hits=2 minimum score=0.88 # Using CHEMBL62331 CHEMBL63979 73 . 1 17 18 0.00 [#8]=[#7](-[#6]:1:[#7]:[#6]:[#6]:[#7]:1-[#6]-[#6]:1:[#6]:[#6](:[#7]:[#6](:[#7]:1)-[#8])-[#8])-[#8] # query=CHEMBL1684754 num hits=2 minimum score=0.96 # Using CHEMBL1684754 CHEMBL1684751 74 . 1 24 27 0.00 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-1-[#6]-[#6](=[#7]-[#7]-1-[#6](-[#6])=[#8])-[#6]:1:[#6]:2:[#6](:[#6]:[#6]:[#6]:1):[#6]:[#6]:[#6]:[#6]:2 # query=CHEMBL1303660 num hits=2 minimum score=0.99 # Using CHEMBL1303660 CHEMBL1531488 75 . 1 22 24 0.12 [#8]=[#6](-[#6]:1:[#6]:2-[#6]:3:[#6](-[#6](-[#6]:2:[#6]:[#6]:[#6]:1)=[#8]):[#6]:[#6]:[#6]:[#6]:3)-[#7](-[#6]-[#6]-[#6])-[#6]-[#6] ## Total: 75/95.0s (0.8/s) Complete: 73/35.0s (2.1/s) Incomplete: 2/60.0s Fail: 0 Kill: 0 # query=CHEMBL1414016 num hits=2 minimum score=0.94 # Using CHEMBL1414016 CHEMBL11757 76 . 1 31 35 0.01 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]:1:[#7]:[#6]:2:[#7](:[#6](:[#6]:1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1):[#7]:[#6](:[#7]:2)-[#7]-[#16](=[#8])(=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL56853 num hits=2 minimum score=0.98 # Using CHEMBL56853 CHEMBL236609 77 . 1 32 36 0.01 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#7]-[#6]:1:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7]:1-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1507792 num hits=2 minimum score=0.90 # Using CHEMBL1507792 CHEMBL1540709 78 . 1 26 28 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#7]-[#6](-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]=[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#16] # query=CHEMBL1626337 num hits=2 minimum score=0.96 # Using CHEMBL1626337 CHEMBL1443519 79 . 1 27 29 1.83 [#8]=[#6](-[#6]-[#16]-[#6]-1=[#7]-[#6](-[#6](-[#6]-[#6])(-[#6]-[#6])-[#7]-1-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8] # query=CHEMBL1426980 num hits=2 minimum score=0.98 # Using CHEMBL1426980 CHEMBL1367779 80 . 1 22 24 0.08 [#6]-[#6]-[#6]-[#6]-[#7](-[#6]-[#6])-[#6]:1:[#7]:[#7]:[#6](-[#6]:2:[#6]:[#6]:[#6]:[#16]:2):[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2 # query=CHEMBL134572 num hits=2 minimum score=0.94 # Using CHEMBL134572 CHEMBL334643 81 . 1 29 32 0.00 [#6]-[#7]-1-[#6]:2:[#6](-[#7]=[#6](-[#6]:3:[#6]:[#6](:[#6]:[#6]:[#6]-1:3)-[#6](-[#6])(-[#6])-[#6])-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](-[#8])=[#8]):[#6]:[#6]:[#6]:[#6]:2 # query=CHEMBL186264 num hits=2 minimum score=1.00 # Using CHEMBL186264 CHEMBL189774 82 . 1 27 29 0.00 [#6]-[#8]-[#6]-[#6]-[#7]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#6]-[#6](-[#6]-1-[#6]-[#6]:2:[#6](-[#16]-1):[#6]:[#6](:[#6](:[#6]:2)-[#8]-[#6])-[#8]-[#6])=[#8] # query=CHEMBL1076349 num hits=2 minimum score=0.92 # Using CHEMBL1076349 CHEMBL1081540 83 . 1 19 21 0.00 [F]-[#6]:1:[#6]:[#6]:[#6]:2:[#6](:[#6]:1):[#6](:[#7]:[#6]:[#7]:2)-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[Cl] # query=CHEMBL1429042 num hits=2 minimum score=0.89 # Using CHEMBL1429042 CHEMBL1566722 84 . 1 19 21 0.32 [Cl]-[#6]:1:[#6]:[#6]:[#6]:2:[#6](:[#6]:[#6]:[#7]:[#6]:2:[#6]:1)-[#7]-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1496959 num hits=2 minimum score=0.87 # Using CHEMBL1496959 CHEMBL1412911 85 . 1 21 23 0.00 [#6]-[#6]-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-1=[#7]-[#6](-[#6](-[#16]-1)=[#6]-[#6]:1:[#8]:[#6](:[#6]:[#6]:1)-[#6])=[#8] # query=CHEMBL1346702 num hits=2 minimum score=0.98 # Using CHEMBL1346702 CHEMBL1401072 86 . 1 27 30 0.00 [#6]-[#6]:1:[#6]:[#6]:[#6]:2:[#6](:[#6](:[#7]:[#6](:[#7]:2)-[#7]-[#6]-2=[#7]-[#6]-[#7](-[#6]-[#7]-2)-[#6]-[#6]-[#7]-2-[#6]-[#6]-[#8]-[#6]-[#6]-2)-[#6]):[#6]:1 # query=CHEMBL1877604 num hits=2 minimum score=0.95 # Using CHEMBL1877604 CHEMBL1883026 87 . 1 25 27 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#6]-[#7](-[#6]-[#6]-[#6]-[#7]:1:[#6]:[#7]:[#6]:2:[#6](:[#7]:[#6]:[#7]:[#6]:1:2)-[#16]-[#6])-[#6] # query=CHEMBL297333 num hits=2 minimum score=0.96 # Using CHEMBL297333 CHEMBL1335686 88 . 1 20 21 0.14 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](-[#6](-[#7]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[F])=[#8]):[#6]:[#6]:1-[#8]-[#6] # query=CHEMBL1834460 num hits=2 minimum score=0.99 # Using CHEMBL1834460 CHEMBL1834459 89 I 1 51 54 30.01 [#6]-[#8]-[#6]-1-[#6](-[#8]-[#6](-[#6](-[#6]-1-[#8]-[#6](=[#8])-[#7])-[#8])-[#8]-[#6]:1:[#6]:[#6]:[#6]:2:[#6](:[#6](-[#7]-[#6](-[#6]:3:[#6]:[#6](-[#6]-[#7](-[#6](-[#6]-[#6])=[#8])-[#6]):[#6](:[#6](:[#6]:3)-[#6]-[#6]=[#6](-[#6])-[#6])-[#8])=[#8]):[#6](:[#8]:[#6]:2:[#6]:1-[#6])=[#8])-[#8])(-[#6])-[#6] # query=CHEMBL376730 num hits=2 minimum score=0.89 # Using CHEMBL376730 CHEMBL221845 90 . 1 18 19 0.00 [#6]-[#7]-[#6](-[#6](-[#6]:1:[#6]:[#16]:[#7]:[#7]:1)-[#8]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#6])=[#8] # query=CHEMBL1552152 num hits=2 minimum score=0.98 # Using CHEMBL1552152 CHEMBL1455215 91 . 1 31 34 0.00 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#6]-[#6]-[#7]-[#6](-[#6]-[#7]:1:[#6](:[#7]:[#6](:[#6]:2:[#6]:[#6](:[#6]:[#6]:[#6]:1:2)-[Cl])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])=[#8] # query=CHEMBL1560249 num hits=2 minimum score=0.99 # Using CHEMBL1560249 CHEMBL1325820 92 . 1 34 38 0.00 [#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](=[#8])(=[#8])-[#6]:1:[#6]:[#7](:[#6]:2:[#6](:[#6]:[#6]-3:[#6](-[#8]-[#6]-[#8]-3):[#6]:2):[#6]:1=[#8])-[#6]-[#6](=[#8])-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL573784 num hits=2 minimum score=0.83 # Using CHEMBL573784 CHEMBL444505 93 . 1 17 17 0.00 [#6]-[#6](=[#6]-[#6]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[#8])-[#6]-[#6]-[#6](-[#8])=[#8])-[#6] # query=CHEMBL321253 num hits=2 minimum score=0.94 # Using CHEMBL321253 CHEMBL113303 94 . 1 25 26 0.00 [#6]-[#7]-[#6](=[#8])-[#6](=[#8])-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1587600 num hits=2 minimum score=0.84 # Using CHEMBL1587600 CHEMBL1577811 95 . 1 21 22 1.04 [#6]-[#6]-[#8]-[#6](-[#7]-1-[#6]-[#6]-[#7](-[#6](-[#6]=[#6]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2)=[#8])-[#6]-[#6]-1)=[#8] # query=CHEMBL1529305 num hits=2 minimum score=0.91 # Using CHEMBL1529305 CHEMBL80533 96 . 1 21 22 0.04 [#6]-[#8]-[#6]:1:[#6]:[#6](-[#6]-[#7]-[#6](-[#6]-[#6]-[#6]:2:[#6]:[#6]:[#6](:[#6]:[#6]:2)-[#8])=[#8]):[#6]:[#6]:[#6]:1 # query=CHEMBL1412891 num hits=2 minimum score=0.99 # Using CHEMBL1412891 CHEMBL1436349 97 . 1 28 31 0.00 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#6]-[#7]-[#6](=[#8])-[#6](-[#7]:1:[#7]:[#6](:[#6]:2:[#16]:[#6]:3:[#6]:[#6]:[#6]:[#6]:[#6]:3:[#6]:2:[#6]:1=[#8])-[#6])-[#6] # query=CHEMBL308924 num hits=2 minimum score=0.82 # Using CHEMBL308924 CHEMBL306462 98 . 1 15 16 0.00 [#6]-[#6]-[#8]-[#6](=[#6]-1-[#6](-[#6]-2-[#6]-[#6]-[#6]-[#7](-[#6]-2)-[#6]-1)=[#8])-[#8] # query=CHEMBL1456124 num hits=2 minimum score=0.95 # Using CHEMBL1456124 CHEMBL60169 99 . 1 24 26 0.00 [#6]=[#6]-[#6]-1=[#6](-[#7]-2-[#6](-[#6](-[#6]-2-[#16]-[#6]-1)-[#7]-[#6](=[#8])-[#6]-[#6]:1:[#6]:[#16]:[#6](:[#7]:1)-[#7])=[#8])-[#6](-[#8])=[#8] # query=CHEMBL1494629 num hits=2 minimum score=0.97 # Using CHEMBL1494629 CHEMBL1584098 100 . 1 20 21 0.00 [#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-1=[#7]-[#7]-[#6](-[#16]-1)-[#6](-[#8])-[#6](-[#6](-[#6]-[#8])-[#8])-[#8] ## Total: 100/128.5s (0.8/s) Complete: 97/38.5s (2.5/s) Incomplete: 3/90.0s Fail: 0 Kill: 0 # query=CHEMBL173740 num hits=2 minimum score=0.63 # Using CHEMBL173740 CHEMBL149514 101 . 1 7 6 0.00 [#6]-[#6]-[#8]-[#16](=[#8])(=[#8])-[#7] # query=CHEMBL586727 num hits=2 minimum score=0.78 # Using CHEMBL586727 CHEMBL69464 102 . 1 19 19 0.56 [#6]-[#6]-[#7](-[#6](-[#6]-[#6]-[#7]-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])-[#6]-[#6])-[#6]-[#6] # query=CHEMBL1486340 num hits=2 minimum score=0.81 # Using CHEMBL1486340 CHEMBL1452458 103 . 1 19 20 0.00 [#8]=[#7](-[#6]:1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#6]=[#7]-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8] # query=CHEMBL211403 num hits=2 minimum score=1.00 # Using CHEMBL211403 CHEMBL1615485 104 . 1 15 15 0.00 [#6]-[#6]-[#8]-[#6](-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#7](=[#7]-[#8])-[#8])=[#8] # query=CHEMBL1391359 num hits=2 minimum score=0.89 # Using CHEMBL1391359 CHEMBL1429455 105 . 1 20 22 0.00 [#6]-[#6]:1:[#8]:[#7]:[#6](:[#6]:1)-[#7]-[#6](-[#6]-[#16]-[#6]:1:[#7]:[#6]:[#7]:[#6]:2:[#16]:[#6]:[#6]:[#6]:1:2)=[#8] # query=CHEMBL348321 num hits=2 minimum score=0.92 # Using CHEMBL348321 CHEMBL157311 106 . 1 38 38 0.42 [#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](-[#6](-[#6]-[#6]:1:[#6]:[#6]:[#6](-[#8]-[#6](-[#6](=[#8])-[#8])-[#6](=[#8])-[#8]):[#6]:[#6]:1)-[#7]-[#6](-[#6](-[#7]-[#6](-[#8]-[#6]-[#6])=[#8])-[#6]-[#6](=[#8])-[#8])=[#8])=[#8] # query=CHEMBL1578524 num hits=2 minimum score=0.95 # Using CHEMBL1578524 CHEMBL1416774 107 . 1 23 24 0.18 [#6]-[#6]-[#7](-[#6]-[#6]-[#7]-[#6](-[#6]-[#7]:1:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7]:[#6]:1-[#6](-[F])(-[F])-[F])=[#8])-[#6] # query=CHEMBL39432 num hits=2 minimum score=0.93 # Using CHEMBL39432 CHEMBL288239 108 . 1 30 33 0.00 [#8]=[#6]-1-[#7]-[#6](-[#6](-[#6](-[#7]-1-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8])-[#6]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1408591 num hits=2 minimum score=0.96 # Using CHEMBL1408591 CHEMBL1902218 109 . 1 23 24 0.00 [#6]:1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#6](=[#8])-[#7]-[#6]:1:[#6]:[#7]:[#7](:[#6]:1)-[#6]-[#6]-[#6]-[#6](=[#8])-[#8])-[F] # query=CHEMBL518634 num hits=2 minimum score=0.93 # Using CHEMBL518634 CHEMBL1704815 110 . 1 14 15 0.09 [#6]-[#6]-[#7]-[#6]=1-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#16](-[#7]=1)(=[#8])=[#8] # query=CHEMBL132029 num hits=2 minimum score=0.99 # Using CHEMBL132029 CHEMBL424455 111 . 1 28 32 0.00 [#6]-[#6]:1:[#6](:[#6](:[#6]:[#7]:2:[#6](:[#6](:[#6]:[#6](:[#6]:1:2)-[#6]-1-[#6]-[#6]-1)-[#6](-[#8])=[#8])=[#8])-[F])-[#7]-1-[#6]-[#6]-[#6](-[#6]-1)-[#7]-[#6]-1-[#6]-[#6]-1 # query=CHEMBL1087235 num hits=2 minimum score=0.96 # Using CHEMBL1087235 CHEMBL1088424 112 . 1 25 29 0.00 [#8]=[#6]:1:[#7]:[#6]:2:[#6]:[#7]:[#6](:[#7]:[#6]:2:[#7]:1-[#6]-1-[#6]-[#6]-[#8]-[#6]-[#6]-1)-[#7]:1:[#6]:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2 # query=CHEMBL1631985 num hits=2 minimum score=0.98 # Using CHEMBL1631985 CHEMBL1631992 113 . 1 27 29 0.12 [#6]-[#6]=[#6]-[#6](-[#8]-[#6]-1-[#6]-[#6]:2:[#6](:[#6]:[#6](:[#6]:[#6]:2-[#8]-[#6]-1-[#6]:1:[#6]:[#6](:[#6](:[#6](:[#6]:1)-[#8])-[#8])-[#8])-[#8])-[#8])=[#8] # query=CHEMBL1360358 num hits=2 minimum score=0.98 # Using CHEMBL1360358 CHEMBL1882457 114 . 1 18 20 0.00 [#6]-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#7]=[#6]-1-[#6]:2:[#6](-[#7]-[#6]-1=[#8]):[#6]:[#6]:[#6]:[#6]:2 # query=CHEMBL1650166 num hits=2 minimum score=0.97 # Using CHEMBL1650166 CHEMBL1650167 115 . 1 26 28 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]:1:[#6]:[#6](:[#7]:[#6](:[#7]:1)-[#7]-[#6](-[#6])=[#8])-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6] # query=CHEMBL446402 num hits=2 minimum score=0.99 # Using CHEMBL446402 CHEMBL55548 116 . 1 29 32 0.00 [#6]-[#6](-[#6](-[#6]:1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[F])-[F])(-[#6]-[#7]:1:[#6]:[#7]:[#6]:[#7]:1)-[#8])-[#7]:1:[#6]:[#7]:[#6]:2:[#6](:[#6]:[#6]:[#6]:[#6]:2):[#6]:1=[#8] # query=CHEMBL1301589 num hits=2 minimum score=0.92 # Using CHEMBL1301589 CHEMBL1471462 117 . 1 24 27 0.00 [#8]=[#6](-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]:1:[#7]:[#8]:[#6](:[#6]:1)-[#6]:1:[#6]:[#6]:[#6]:[#8]:1 # query=CHEMBL1179879 num hits=2 minimum score=1.00 # Using CHEMBL1179879 CHEMBL103361 118 . 1 31 33 0.00 [#6]-[#6]-[#6]:1:[#7](:[#6](:[#6]:[#6](:[#6]:1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6])-[#6]-[#6](-[#7]-[#6]:1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[#16](=[#8])(=[#8])-[#7])-[Br])=[#8] # query=CHEMBL1364465 num hits=2 minimum score=0.99 # Using CHEMBL1364465 CHEMBL1512149 119 . 1 33 38 0.00 [#6]:1:[#6]:[#6]:[#6]-2:[#6](-[#6](-[#7](-[#6]-2=[#8])-[#6]-[#6]-[#6]-[#6]-[#6]-2-3-[#6]-[#6]:4:[#6]:[#6]:[#6]:[#6]:[#6]:4-[#6](-[#6]-4=[#6](-[#6]-[#6]-[#6]-[#6]-4=[#8])-[#8]-3)-[#8]-2)=[#8]):[#6]:1 # query=CHEMBL1543239 num hits=2 minimum score=0.91 # Using CHEMBL1543239 CHEMBL1564604 120 . 1 15 16 0.03 [#6]-[#6]-[#8]-[#6]:1:[#6]:[#6](:[#7](:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6])=[#8] # query=CHEMBL14150 num hits=2 minimum score=0.94 # Using CHEMBL14150 CHEMBL14263 121 . 1 31 31 1.62 [#6]-[#6](-[#7]-[#6]-[#6](-[#7](-[#6]-[#6](-[#7]-[#6](-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#7](-[#6](-[#6]-[#6])-[#6](=[#8])-[#7])-[#6])=[#8])=[#8])-[#6])=[#8])=[#8] # query=CHEMBL461747 num hits=2 minimum score=0.99 # Using CHEMBL461747 CHEMBL459873 122 . 1 35 38 0.00 [#6]-[#6]-[#16](=[#8])(=[#8])-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#6]:1:[#7]:[#6]:[#7]:[#6](:[#6]:1-[#7](=[#8])-[#8])-[#7]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#6]:1:[#8]:[#7]:[#6](:[#7]:1)-[#6](-[#6])-[#6] # query=CHEMBL1336167 num hits=2 minimum score=0.98 # Using CHEMBL1336167 CHEMBL1557360 123 . 1 29 32 0.00 [#6]-[#6]:1:[#8]:[#6]:[#6]:[#6]:1-[#6]:1:[#7](:[#6](:[#7]:[#7]:1)-[#16]-[#6]-[#6](-[#7]-[#6]:1:[#16]:[#6]:[#6]:[#7]:1)=[#8])-[#6]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1835542 num hits=2 minimum score=0.90 # Using CHEMBL1835542 CHEMBL1627573 124 . 1 22 25 0.00 [#6]-[#6]-1-2-[#6]-[#6]-[#6]-[#6]-1-[#6]-1-[#6](-[#6]-[#6]-2)-[#6]:2:[#6]:[#6](:[#6](:[#6]:[#6]:2-[#6]-[#6]-1)-[#8])-[#7](=[#8])-[#8] # query=CHEMBL1346488 num hits=2 minimum score=0.95 # Using CHEMBL1346488 CHEMBL1507603 125 . 1 27 29 0.05 [#6]-[#8]-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#7]-1-[#6](-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6]-1-[#6]-[#6]-[#7](-[#6](=[#8])-[#6])-[#6]-[#6]-1)=[#8] ## Total: 125/131.7s (0.9/s) Complete: 122/41.6s (2.9/s) Incomplete: 3/90.0s Fail: 0 Kill: 0 # query=CHEMBL497810 num hits=2 minimum score=0.99 # Using CHEMBL497810 CHEMBL410462 126 . 1 31 34 0.00 [#6]-[#8]-[#6](=[#8])-[#6]-1(-[#6]-[#6]-1-[#6](=[#8])-[#7]-[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#6]:1:[#6]:[#6](:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6] # query=CHEMBL240571 num hits=2 minimum score=0.97 # Using CHEMBL240571 CHEMBL240568 127 . 1 35 37 0.00 [#6]-[#7]-[#6]-[#6]-[#7]-[#6](-[#6]:1:[#6](:[#6]:[#6]:[#6](:[#6]:1)-[#6])-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](-[#6](-[#6]-[#6]:1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[Cl])-[F])-[#6])=[#8])-[#6](-[#6])-[#6] # query=CHEMBL1493110 num hits=2 minimum score=0.94 # Using CHEMBL1493110 CHEMBL1307679 128 . 1 17 18 0.15 [#8]=[#6](-[#7]-[#6]-[#6]-[#6])-[#6]-[#7]:1:[#7]:[#6]:2-[#6]-[#6]-[#6](-[#6]-[#6]:2:[#6]:1)-[#6] # query=CHEMBL1396278 num hits=2 minimum score=0.98 # Using CHEMBL1396278 CHEMBL1513574 129 . 1 34 36 0.10 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](-[#6]-2(-[#7]-[#6](-[#7](-[#6]-2=[#8])-[#6]-[#6](-[#7]-[#6](-[#6]#[#7])(-[#6]-[#6])-[#6]-[#6])=[#8])=[#8])-[#6]:2:[#6]:[#6]:[#6](:[#6]:[#6]:2)-[#8]-[#6]):[#6]:[#6]:1 # query=CHEMBL1323993 num hits=2 minimum score=0.96 # Using CHEMBL1323993 CHEMBL1893615 130 . 1 29 31 0.06 [#6]-[#6]-[#7](-[#6]-[#6]-[#6])-[#6]-[#6]-[#7]-[#6](-[#6]-1-[#6]-[#6]-[#6]-[#7](-[#16](-[#6]:2:[#6]:[#6]:[#6]:[#6]:3:[#7]:[#16]:[#7]:[#6]:2:3)(=[#8])=[#8])-[#6]-1)=[#8] # query=CHEMBL463629 num hits=2 minimum score=1.00 # Using CHEMBL463629 CHEMBL459694 131 . 1 37 42 0.01 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-1-[#16]-[#6]-[#6](-[#7]-1-[#7]:1:[#6](:[#7]:[#6]:2:[#6](:[#6]:1=[#8]):[#6]:[#6](:[#6]:[#6]:2)-[Br])-[#6]-[#16]-[#6]:1:[#8]:[#6](:[#7]:[#7]:1)-[#6]:1:[#6]:[#6]:[#7]:[#6]:[#6]:1)=[#8] # query=CHEMBL592286 num hits=2 minimum score=0.98 # Using CHEMBL592286 CHEMBL602948 132 . 1 28 31 0.00 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#7]:1)-[#6]:1:[#6]:[#6]:[#6](:[#7]:[#6]:1)-[#6]-[#7]:1:[#6]:[#6](:[#6](:[#6]:2:[#6]:1:[#6](:[#6]:[#6]:[#6]:2)-[F])=[#8])-[#6](=[#8])-[#8] # query=CHEMBL1502981 num hits=2 minimum score=0.87 # Using CHEMBL1502981 CHEMBL1326579 133 . 1 23 25 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#16](=[#8])(=[#8])-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]:1:[#7]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1513849 num hits=2 minimum score=0.78 # Using CHEMBL1513849 CHEMBL1309105 134 . 1 17 18 0.00 [#6]-[#6]-[#6]:1:[#16]:[#6](:[#6]:[#6]:1-[#6])-[#6](-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL314644 num hits=2 minimum score=0.98 # Using CHEMBL314644 CHEMBL309322 135 . 1 24 26 0.10 [#6]=[#6]-[#6]-[#6]-1-[#6](-[#7](-[#6]-2-[#6]-[#6]-[#7](-[#6](-[#8]-[#6]-[#6]:3:[#6]:[#6]:[#6]:[#6]:[#6]:3)=[#8])-[#6]-2-1)-[#6]-[#6])=[#8] # query=CHEMBL1258809 num hits=2 minimum score=0.83 # Using CHEMBL1258809 CHEMBL483847 136 . 1 24 26 0.58 [F]-[#6](-[#8]-[#6]:1:[#6]:[#6]:[#6](-[#7]-[#6]:2:[#6]:[#6](-[#6]:3:[#6]:[#6]:[#6]:[#6]:[#6]:3):[#7]:[#6]:[#7]:2):[#6]:[#6]:1)(-[F])-[F] # query=CHEMBL1317644 num hits=2 minimum score=0.92 # Using CHEMBL1317644 CHEMBL1545148 137 . 1 24 27 0.05 [#6]-[#6]-[#7]:1:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7]:[#6]:1-[#6]-1-[#6]-[#7](-[#6]:2:[#6]:[#6]:[#6](:[#6]:[#6]:2)-[#6])-[#6](-[#6]-1)=[#8] # query=CHEMBL1878427 num hits=2 minimum score=0.87 # Using CHEMBL1878427 CHEMBL1902202 138 . 1 23 26 0.00 [#6]-[#7]-1-[#6]-[#6]-[#6]-2-[#6]-[#6]-1-[#6]:1:[#6]-2:[#6]:[#6]:[#6]:[#6]:1-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](-[F])(-[F])-[F] # query=CHEMBL1420530 num hits=2 minimum score=0.92 # Using CHEMBL1420530 CHEMBL1491268 139 . 1 18 19 0.00 [#6]-[#6]:1:[#6]:[#6](:[#7]:[#6](:[#7]:1)-[#7](-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]#[#7])-[#6] # query=CHEMBL314618 num hits=2 minimum score=1.00 # Using CHEMBL314618 CHEMBL286759 140 . 1 20 22 0.00 [#7]-[#6](-[#6]:1:[#7]:[#6]:2:[#6]:[#6]:[#6](:[#6]:[#6]:2:[#6]:1-[#16]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[Cl])=[#8] # query=CHEMBL452117 num hits=2 minimum score=0.96 # Using CHEMBL452117 CHEMBL500857 141 . 1 13 14 0.07 [#7]-[#6](-[#6]:1:[#7]:[#6]:2:[#6](:[#6]:[#6]:[#6]:[#6]:2):[#7]:1-[#6])=[#8] # query=CHEMBL537001 num hits=2 minimum score=0.98 # Using CHEMBL537001 CHEMBL540890 142 . 1 18 20 0.00 [#6]-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-1-[#6]-[#6]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]-1=[#8] # query=CHEMBL1490377 num hits=2 minimum score=0.98 # Using CHEMBL1490377 CHEMBL1607984 143 . 1 20 21 0.06 [#6]-[#6]-[#6]-[#6](-[#6]-[#6])-[#8]-[#6](-[#6]:1:[#6](:[#6]-2:[#6](:[#7]:1)-[#6]-[#6]-[#6]-[#6]-2=[#8])-[#6])=[#8] # query=CHEMBL447883 num hits=2 minimum score=0.82 # Using CHEMBL447883 CHEMBL486244 144 . 1 14 15 0.00 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]#[#6]-[#6]:1:[#6]:[#7]:[#6]:[#7]:[#6]:1 # query=CHEMBL1278036 num hits=2 minimum score=0.94 # Using CHEMBL1278036 CHEMBL1278035 145 . 1 23 26 0.00 [F]-[#6](-[#6]:1:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7]:2:[#6](:[#7]:[#7]:[#6]:1:2)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[F])-[F] # query=CHEMBL552501 num hits=2 minimum score=0.92 # Using CHEMBL552501 CHEMBL561836 146 . 1 27 29 1.56 [#6]-[#6]-[#7]-[#16](-[#6]:1:[#6]:[#6]:[#6](-[#7]-[#6](-[#6]-[#6]:2:[#7]:[#7]:[#6](:[#6]:3:[#6]:[#6]:[#6]:[#6]:[#6]:2:3)=[#8])=[#8]):[#6]:[#6]:1)(=[#8])=[#8] # query=CHEMBL1526716 num hits=2 minimum score=0.95 # Using CHEMBL1526716 CHEMBL1441140 147 . 1 24 25 0.11 [#6]-[#6](-[#7]-[#6](-[#6](-[#7](-[#6](-[#6]:1:[#6]:[#16]:[#7]:[#7]:1)=[#8])-[#6](-[#6])-[#6])-[#6]:1:[#6]:[#6]:[#7]:[#6]:[#6]:1)=[#8])-[#6] # query=CHEMBL1474153 num hits=2 minimum score=0.99 # Using CHEMBL1474153 CHEMBL1311442 148 . 1 26 28 0.05 [#6]-[#6]-[#7](-[#6](-[#6]-[#7]:1:[#6]:2:[#6]:[#6]:[#6](:[#6]:[#6]:2:[#8]:[#6]:1=[#8])-[#16](-[#7]-1-[#6]-[#6]-[#6]-[#6]-1)(=[#8])=[#8])=[#8])-[#6]-[#6] # query=CHEMBL306291 num hits=2 minimum score=1.00 # Using CHEMBL73627 CHEMBL73634 149 . 1 12 11 0.01 [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=[#7])-[#7] # query=CHEMBL1505672 num hits=2 minimum score=0.83 # Using CHEMBL1505672 CHEMBL1324788 150 . 1 20 21 0.32 [#6]:[#6]:[#6]:[#7](-[#6]:1:[#7]:[#6](:[#6]:[#6](:[#7]:1)-[#6](-[F])(-[F])-[F])-[#6]:1:[#6]:[#6]:[#6]:[#8]:1):[#7] ## Total: 150/134.9s (1.1/s) Complete: 147/44.9s (3.3/s) Incomplete: 3/90.0s Fail: 0 Kill: 0 # query=CHEMBL1766875 num hits=2 minimum score=0.68 # Using CHEMBL1766875 CHEMBL1766876 151 . 1 24 26 0.00 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#6]-[#7]:1:[#6]:[#6]:[#6](:[#7](:[#6]:1=[#8])-[#6]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL1432592 num hits=2 minimum score=0.82 # Using CHEMBL1432592 CHEMBL1715548 152 . 1 22 23 0.00 [#7]=[#6](-[#7]-[#8]-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#16]:1)=[#8])-[#6]-[#6](-[#7]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[F])=[#8] # query=CHEMBL1458595 num hits=2 minimum score=0.92 # Using CHEMBL1458595 CHEMBL1725756 153 . 1 23 26 0.08 [#8]=[#6](-[#6]-[#16]-[#6]:1:[#7]:[#7]:[#7]:[#7]:1-[#6]-1-[#6]-[#6]-2-[#6]-[#6]-1-[#6]=[#6]-2)-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1720832 num hits=2 minimum score=0.95 # Using CHEMBL1720832 CHEMBL1903758 154 . 1 19 20 0.00 [#6]-[#7](-[#6]-1-[#6]-[#6]-[#16](-[#6]-1)(=[#8])=[#8])-[#6](-[#6]=[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL99251 num hits=2 minimum score=0.96 # Using CHEMBL99251 CHEMBL316507 155 . 1 34 35 0.00 [#6]-[#8]-[#6](-[#6](-[#6]=[#6](-[#6]=[#6]-[#6](-[#6](-[#6](=[#8])-[#7]-1-[#6](-[#6]-[#6]-[#6]-1)-[#6](=[#8])-[#8])-[#6])-[#7]-[#6](=[#8])-[#6])-[#6])-[#6])-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1561780 num hits=2 minimum score=0.90 # Using CHEMBL1561780 CHEMBL1710839 156 . 1 27 30 0.00 [#6]:1:[#6]:[#6]:[#6]:2:[#7]:[#6](:[#16]:[#6]:2:[#6]:1)-[#7]-[#6](=[#8])-[#6]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=[#8])-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[F] # query=CHEMBL54177 num hits=2 minimum score=0.99 # Using CHEMBL54177 CHEMBL368137 157 . 1 24 27 0.00 [#6]-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-1-[#6]-[#6](-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]-1:2)-[#6]:1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[Cl])-[Cl] # query=CHEMBL323384 num hits=2 minimum score=0.91 # Using CHEMBL323384 CHEMBL107659 158 . 1 23 27 0.00 [#6]-[#7]-1-[#6]-[#6]-2-[#6]-[#6]-1-[#6]-[#7]-2-[#6]:1:[#6]:[#6]:[#6]:2:[#7]:[#6](:[#6]:3:[#6]:[#6]:[#6]:[#6]:[#6]:3:[#6]:2:[#7]:1)-[#8] # query=CHEMBL445410 num hits=2 minimum score=0.97 # Using CHEMBL445410 CHEMBL234871 159 . 1 30 34 0.00 [#6]-[#8]-[#6]:1:[#6](:[#6]:[#6]-2:[#6](-[#6]:3:[#7]:[#7]:[#6](:[#6]:3-[#6]-2)-[#6]:2:[#6]:[#6]:[#6](:[#6]:[#6]:2)-[#6]):[#6]:1)-[#6]-[#7]-[#6]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#8] # query=CHEMBL260402 num hits=2 minimum score=0.97 # Using CHEMBL260402 CHEMBL261039 160 . 1 18 19 0.00 [#6]-[#8]-[#6](-[#6]:1:[#6]:[#7]:[#6]:[#7]:1-[#6](-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[I])-[#6])=[#8] # query=CHEMBL476205 num hits=2 minimum score=0.82 # Using CHEMBL476205 CHEMBL67493 161 . 1 15 14 0.00 [#6]-[#7](-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6])(-[#6])-[#6] # query=CHEMBL1094532 num hits=2 minimum score=0.92 # Using CHEMBL1094532 CHEMBL1094225 162 . 1 30 31 0.06 [#8]-[#6]:1:[#6]:[#6](:[#6]:[#6]:2-[#6]=[#6]-[#6]-[#6](-[#6](-[#6](-[#6]=[#6]-[#6](-[#6](-[#8]-[#6](-[#6]:1:2)=[#8])-[#6])-[#6])=[#8])-[#8])-[#8])-[#8]-[#6]-[#6]-[#7]-[#6] # query=CHEMBL1529929 num hits=2 minimum score=1.00 # Using CHEMBL1532295 CHEMBL1529929 163 . 1 31 34 5.90 [#8]=[#6](-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6]-1-[#7](-[#6](-[#7](-[#6]-1=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])-[#6]-[#6]-[#6]:1:[#16]:[#6]:[#6]:[#6]:1-[#6] # query=CHEMBL515866 num hits=2 minimum score=0.97 # Using CHEMBL515866 CHEMBL470231 164 . 1 25 27 0.00 [#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#16](=[#8])(=[#8])-[#7]-1-[#6]-[#6]-[#8]-[#6]-[#6]-1)-[#7]-[#6](-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)=[#8] # query=CHEMBL1241066 num hits=2 minimum score=0.77 # Using CHEMBL1241066 CHEMBL112687 165 . 1 13 13 0.00 [#6]-[#6](-[#7]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](=[#8])-[#8])=[#8] # query=CHEMBL99773 num hits=2 minimum score=0.99 # Using CHEMBL99773 CHEMBL316911 166 I 1 40 45 30.01 [#6]-[#7](-[#6](-[#7]:1:[#6]:[#6](-[#6](=[#7]-[#8]-[#6]-[#6])-[#6]:2:[#6]:[#6]:[#7]-3:[#6]:2-[#6]-[#16]-[#6]-3-[#6]:2:[#6]:[#6]:[#6]:[#7]:[#6]:2):[#6]:2:[#6]:[#6]:[#6](-[#6]:3:[#6]:[#6]:[#6](-[F]):[#6]:[#6]:3):[#6]:[#6]:1:2)=[#8])-[#6] # query=CHEMBL341071 num hits=2 minimum score=0.94 # Using CHEMBL341071 CHEMBL338035 167 . 1 15 17 0.00 [#6]-[#6]:1:[#7]:[#7]:[#6]-2:[#6](-[#6](-[#6]:3:[#6]-2:[#6]:[#6]:[#6]:[#6]:3)=[#8]):[#6]:1 # query=CHEMBL1418043 num hits=2 minimum score=0.97 # Using CHEMBL1418043 CHEMBL1710850 168 . 1 21 23 0.00 [#8]=[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6]-[#6]:1:[#8]:[#6](:[#7]:[#7]:1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1607821 num hits=2 minimum score=0.92 # Using CHEMBL1607821 CHEMBL1742047 169 . 1 21 22 0.00 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#7]-[#6](-[#6]-[#7]:1:[#7]:[#6](:[#6](:[#6]:1-[#6])-[#7](=[#8])-[#8])-[#6])=[#8] # query=CHEMBL165777 num hits=2 minimum score=0.84 # Using CHEMBL165777 CHEMBL353572 170 . 1 18 18 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[#15](=[#8])(-[#8])-[#8])-[#6](-[#6](=[#8])-[#8])(-[#6])-[#7] # query=CHEMBL477844 num hits=2 minimum score=0.90 # Using CHEMBL477844 CHEMBL509997 171 . 1 18 18 0.08 [#8]=[#7](-[#6]:1:[#6](-[#7](-[#6]-[#6])-[#6]-[#6]):[#7]:[#6]:[#7]:1-[#6]-[#6](-[#6]-[Cl])-[#8])-[#8] # query=CHEMBL322946 num hits=2 minimum score=0.84 # Using CHEMBL322946 CHEMBL109052 172 . 1 21 23 0.00 [#7]-[#6](=[#8])-[#6]-[#6]-[#6]-[#8]-[#6]:1:[#6]:[#6]-2:[#6](-[#7]=[#6]-3-[#7]-[#6](-[#6]-[#7]-3-[#6]-2)=[#8]):[#6]:[#6]:1 # query=CHEMBL1416467 num hits=2 minimum score=0.98 # Using CHEMBL1416467 CHEMBL1466499 173 . 1 16 17 0.00 [#6]-[#6]-1-[#7](-[#6]-[#6]-[#6]-[#6]-1)-[#6](=[#7]-[#6]-[#6]:1:[#8]:[#6]:[#6]:[#6]:1)-[#16] # query=CHEMBL534552 num hits=2 minimum score=0.97 # Using CHEMBL534552 CHEMBL528240 174 . 1 30 33 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#7]-[#6](-[#7]-[#6]-1-[#6]-[#6]-[#7](-[#6]-1)-[#6]:1:[#7]:[#6](:[#7]:[#6]:[#6]:1)-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL1602901 num hits=2 minimum score=0.70 # Using CHEMBL1602901 CHEMBL1341362 175 . 1 18 20 0.03 [#6]-[#16]-[#6]:1:[#7]:[#6](-[#6]:2:[#6]:[#6]:[#6]:[#7]:[#6]:2):[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2 ## Total: 175/171.1s (1.0/s) Complete: 171/51.1s (3.3/s) Incomplete: 4/120.0s Fail: 0 Kill: 0 # query=CHEMBL100058 num hits=2 minimum score=0.83 # Using CHEMBL100058 CHEMBL103509 176 . 1 30 30 0.00 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#7]-[#6](=[#8])-[#6](-[#7]-[#6](=[#8])-[#6]-[#6]-[#6]:[#6]:[#6]:[#6]:[#6])-[#6]-[#16]-[#6]-[#6]-[#6]-[#6](=[#8])-[#7]-[#8] # query=CHEMBL112773 num hits=2 minimum score=0.97 # Using CHEMBL112773 CHEMBL110074 177 . 1 24 27 0.00 [#6]-[#6]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](-[#6]:1:[#6]:[#6]:2:[#7]:[#6](:[#7]:[#7]:2:[#6](:[#6]:1)-[#7])-[#6]:1:[#8]:[#6](:[#6]:[#6]:1)-[Br])=[#8] # query=CHEMBL1585139 num hits=2 minimum score=0.82 # Using CHEMBL1585139 CHEMBL1515303 178 . 1 21 22 0.04 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6](-[#6](-[#8]-[#6]-[#6](-[#7]-[#6]-[#6]:2:[#6]:[#6]:[#6]:[#8]:2)=[#8])=[#8]):[#6]:1 # query=CHEMBL1582693 num hits=2 minimum score=0.90 # Using CHEMBL1582693 CHEMBL1444163 179 . 1 16 18 0.00 [#6]-[#6](-[#6]-1-2-[#6]-[#6]-3-[#6]-[#6](-[#6]-2)-[#6]-[#6](-[#6]-1)-[#6]-3)-[#7]-[#6](=[#8])-[#7] # query=CHEMBL361265 num hits=2 minimum score=0.99 # Using CHEMBL361265 CHEMBL370950 180 . 1 27 30 0.00 [#7]#[#6]-[#6](-[#6]:1:[#7]:[#6](:[#7]:[#6]:[#6]:1)-[#7]-[#6]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#6]-1-[#7]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#16]-1 # query=CHEMBL1320955 num hits=2 minimum score=0.75 # Using CHEMBL1320955 CHEMBL1456519 181 . 1 23 23 0.03 [#6]-[#6]-[#6]-[#6]-[#6](-[#6]-[#7]-[#6](-[#6]-[#8]-[#6](=[#8])-[#6]-[#6]-[#16]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])-[#6] # query=CHEMBL1890282 num hits=2 minimum score=0.95 # Using CHEMBL1890282 CHEMBL1343013 182 . 1 30 31 0.09 [#6]:[#6]:[#6]:[#6]-[#6]-[#7]-[#6](-[#6]-[#7](-[#6](-[#6]-[#7]-[#16](-[#6]:1:[#6]:[#6]:[#6](-[F]):[#6]:[#6]:1)(=[#8])=[#8])=[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#8]:1)=[#8] # query=CHEMBL571367 num hits=2 minimum score=0.99 # Using CHEMBL571367 CHEMBL571366 183 . 1 25 29 0.00 [#6]-[#7]-1-[#6]-[#6]-[#6]:2:[#6]:3:[#6]:[#6]:[#6]:[#6]:[#6]:3:[#7]:[#6]:2-[#6]-2=[#6]-1-[#6](-[#6]:1:[#6](-[#6]-2=[#8]):[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL279268 num hits=2 minimum score=0.95 # Using CHEMBL279268 CHEMBL18251 184 . 1 25 27 0.00 [#6]-[#6]-1(-[#8]-[#6](-[#6](=[#6]-1-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](=[#8])(=[#8])-[#6])-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[Cl])=[#8])-[#8] # query=CHEMBL1585715 num hits=2 minimum score=0.96 # Using CHEMBL1585715 CHEMBL1585411 185 . 1 19 20 0.00 [#6](-[#6]-[#16]-[#6]-1=[#6](-[#6](-[#6]-[#6](-[#7]-1)=[#8])-[#6]:1:[#16]:[#6](:[#6]:[#6]:1)-[#6])-[#6]#[#7])=[#8] # query=CHEMBL1554251 num hits=2 minimum score=0.99 # Using CHEMBL1554251 CHEMBL1354889 186 . 1 33 37 0.00 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#6]-1-[#7]=[#6]-2-[#7](-[#6](=[#7]-[#6]:3:[#6]-2:[#6]:[#6]:[#6]:[#6]:3)-[#16]-[#6]-[#6](-[#7]-[#6]:2:[#6]:[#6](:[#6]:[#6]:[#6]:2)-[Cl])=[#8])-[#6]-1=[#8] # query=CHEMBL7120 num hits=2 minimum score=0.96 # Using CHEMBL7120 CHEMBL414184 187 . 1 34 37 0.00 [#6]-[#6]:1:[#8]:[#6](:[#7]:[#6]:1-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6]=[#6]-[#6]-[#7]:1:[#8]:[#6](:[#7]:[#6]:1=[#8])=[#8])-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](-[F])(-[F])-[F] # query=CHEMBL1550007 num hits=2 minimum score=0.99 # Using CHEMBL1550007 CHEMBL1505633 188 . 1 28 31 6.29 [#8]=[#6](-[#6]:1:[#7]:[#7]:2-[#6](-[#6](-[F])(-[F])-[F])-[#6]-[#6](-[#6]:3:[#6]:[#6]:[#6]:[#6]:[#6]:3)-[#7]-[#6]:2:[#6]:1)-[#7]-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#8]-1 # query=CHEMBL250547 num hits=2 minimum score=1.00 # Using CHEMBL250547 CHEMBL249689 189 . 1 29 32 0.00 [#6]-[#6]-[#6]-[#7]-[#6]:1:[#7]:[#7]:[#6]-2:[#6]:1-[#6]-[#6]-[#6]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1-2)-[#7]-1-[#6]-[#6](-[#8]-[#6]-1=[#8])-[#6]-[#7]-[#6](=[#8])-[#6] # query=CHEMBL1479679 num hits=2 minimum score=0.94 # Using CHEMBL1479679 CHEMBL1333382 190 . 1 29 32 0.01 [#6]-[#8]-[#6]:1:[#6]:[#6]:2:[#7]:[#6](:[#8]:[#6]:2:[#6]:[#6]:1)-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#7]-[#6](-[#6]-[#16]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[Cl])=[#8] # query=CHEMBL1531250 num hits=2 minimum score=0.98 # Using CHEMBL1531250 CHEMBL186873 191 . 1 32 36 0.11 [#6]-[#8]-[#6]:1:[#6]:[#6]-2:[#6](-[#6]-[#6]-[#7]-3-[#6]-2-[#6]-[#6]:2:[#6]:[#6]:[#6](:[#6](:[#6]:2-[#6]-3-[#6]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#8]-[#6])-[#8]-[#6]):[#6]:[#6]:1-[#8] # query=CHEMBL83218 num hits=2 minimum score=0.96 # Using CHEMBL83218 CHEMBL83958 192 . 1 24 26 0.00 [#7]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]#[#6]-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1387840 num hits=2 minimum score=1.00 # Using CHEMBL1387840 CHEMBL1721611 193 . 1 33 35 0.08 [#6]-[#6](-[#6]:1:[#6]:[#6]:[#6](-[#7]-2-[#6]-[#6]-[#7](-[#16](-[#6]:3:[#6](-[#6](-[#7](-[#6]-[#6])-[#6]-[#6])=[#8]):[#6](:[#7](:[#6]:3-[#6])-[#6])-[#6])(=[#8])=[#8])-[#6]-[#6]-2):[#6]:[#6]:1)=[#8] # query=CHEMBL1205265 num hits=2 minimum score=1.00 # Using CHEMBL72021 CHEMBL1205265 194 . 1 31 32 0.01 [#6]-[#6](-[#6](-[F])(-[F])-[F])(-[#6](=[#8])-[#7]-[#6]:1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[#6](=[#8])-[#7]-[#6](-[#6](=[#8])-[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[Cl])-[#8] # query=CHEMBL1401542 num hits=2 minimum score=0.83 # Using CHEMBL1401542 CHEMBL1406948 195 . 1 21 23 0.66 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](-[#7]-[#6]:2:[#7]:[#6]:[#6]:[#6](-[#6]:3:[#6]:[#6]:[#6]:[#6]:[#6]:3):[#7]:2):[#6]:[#6]:1 # query=CHEMBL469873 num hits=2 minimum score=0.96 # Using CHEMBL469873 CHEMBL470694 196 . 1 23 25 0.12 [#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6]-[#6]-1-[#7]-[#6]-[#6]-[#6]:2:[#6]:[#6](:[#6](:[#6]:[#6]:2-1)-[#8])-[#8] # query=CHEMBL1683389 num hits=2 minimum score=0.95 # Using CHEMBL1683389 CHEMBL1683380 197 . 1 25 28 0.00 [#6]:1:[#6]:[#6]:[#6]-2:[#6](-[#6]-[#6]-[#7](-[#6]-2)-[#6]-[#6]:2:[#6]:[#6](:[#6](:[#7]:3:[#6]:[#6]:[#6]:[#6]:[#6]:2:3)=[#8])-[#6](=[#8])-[#8]):[#6]:1 # query=CHEMBL287438 num hits=2 minimum score=0.97 # Using CHEMBL287438 CHEMBL26308 198 . 1 29 28 0.00 [#6]-[#6]-[#6]-[#6](-[#7]-[#6](=[#8])-[#6](-[#7]-[#6](=[#8])-[#6](-[#6]-[#7]-[#6](-[#6]=[#6]-[#6](=[#8])-[#8]-[#6])=[#8])-[#7])-[#6]-[#6]-[#6])-[#6](=[#8])-[#8] # query=CHEMBL1548042 num hits=2 minimum score=0.78 # Using CHEMBL1548042 CHEMBL418770 199 . 1 23 24 0.09 [#6]-[#8]-[#6](-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#7]-[#6]-[#6](-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8])=[#8] # query=CHEMBL102702 num hits=2 minimum score=0.89 # Using CHEMBL102702 CHEMBL191747 200 . 1 23 24 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]=[#6](-[#6]:1:[#6]:[#6](:[#6](:[#6](:[#6]:1)-[#8]-[#6])-[#8]-[#6])-[#8]-[#6])-[#6] ## Total: 200/178.7s (1.1/s) Complete: 196/58.7s (3.3/s) Incomplete: 4/120.0s Fail: 0 Kill: 0 # query=CHEMBL1862983 num hits=2 minimum score=0.92 # Using CHEMBL1862983 CHEMBL1863284 201 . 1 20 22 0.00 [#8]-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#7]:[#6]:1)(-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[Cl])-[#6]:1:[#16]:[#6]:[#6]:[#6]:1 # query=CHEMBL1589902 num hits=2 minimum score=0.96 # Using CHEMBL1589902 CHEMBL1553591 202 . 1 35 39 0.01 [#6]:1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#6](-[#6]:1:[#6]:[#6]:[#6]-2:[#6](-[#7](-[#6](-[#6]:3:[#6]:[#6]:[#6]:[#6]:[#6]:3-[#16]-2-[#8])=[#8])-[#6]-[#6]:2:[#6]:[#6]:[#6]:[#6](:[#6]:2)-[Cl]):[#6]:1)=[#8])-[Cl] # query=CHEMBL131286 num hits=2 minimum score=0.98 # Using CHEMBL131286 CHEMBL130831 203 . 1 32 36 0.00 [#8]=[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]:1:[#6]:[#6](:[#6]:2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6]=[#6]-1-[#6]-[#7](-[#6]-[#6]-[#6]-1=[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL117020 num hits=2 minimum score=0.99 # Using CHEMBL117020 CHEMBL117890 204 . 1 44 48 0.01 [#6]-[#6](=[#8])-[#8]-[#6]-[#6]-1=[#6](-[#7]-2-[#6](-[#6](-[#6]-2-[#16]-[#6]-1)-[#7]-[#6](=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1-[#8])-[#6]-[#6]:1:[#6](:[#6](:[#6]:[#6](:[#6]:1)-[Cl])-[#6]-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#8])-[#8])=[#8])-[#6](=[#8])-[#8] # query=CHEMBL48083 num hits=2 minimum score=0.82 # Using CHEMBL48083 CHEMBL45780 205 . 1 20 22 0.58 [#6]:1:[#6]:[#6]:[#6](-[#6]-[#7]-2-[#6](=[#8])-[#7](-[#6]-2=[#8])-[#6]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:1 # query=CHEMBL1383719 num hits=2 minimum score=0.98 # Using CHEMBL1383719 CHEMBL1503468 206 . 1 25 26 0.03 [#6]-[#6]-[#8]-[#6](-[#6]:1:[#7](:[#6](:[#6](:[#6]:1-[#6])-[#6](-[#7]-[#6]:1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#8]-[#6])-[#8])=[#8])-[#6])-[#6])=[#8] # query=CHEMBL30415 num hits=2 minimum score=0.85 # Using CHEMBL30415 CHEMBL73653 207 . 1 25 25 0.00 [#6]-[#6]-[#8]-[#6](=[#8])-[#7]-[#6](-[#6](-[#6]-[#8]-[#6](=[#8])-[#6]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])-[#6]-[#6](=[#8])-[#8] # query=CHEMBL1317948 num hits=2 minimum score=0.96 # Using CHEMBL1317948 CHEMBL1315586 208 . 1 30 32 0.86 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](-[#6]-[#6]-[#7]-[#6](-[#6]:2:[#7]:[#6](-[#16]-[#6]-[#6]:3:[#6]:[#6]:[#6]:[#6]:[#6]:3):[#7]:[#6]:[#6]:2-[Cl])=[#8]):[#6]:[#6]:1-[#8]-[#6] # query=CHEMBL388030 num hits=2 minimum score=0.95 # Using CHEMBL388030 CHEMBL234297 209 . 1 30 32 0.11 [#7]#[#6]-[#6]-1(-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-[#6](-[#6]-[#7]-[#6]:2:[#7]:[#6]:[#6]:[#6]:[#6]:2-[#7]-[#6](-[#6]-[#6](-[F])(-[F])-[F])=[#8])-[#6]-[#6]-1 # query=CHEMBL1709869 num hits=2 minimum score=0.77 # Using CHEMBL1709869 CHEMBL1456727 210 . 1 16 16 0.07 [#6]-[#6]-[#7](-[#6]-[#6]=[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6]-[#7]-[#6] # query=CHEMBL1224219 num hits=2 minimum score=0.95 # Using CHEMBL1224219 CHEMBL1224220 211 . 1 21 23 0.52 [#8]=[#6]:1:[#7]:[#6](:[#7]:[#6]:2:[#7]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#8]-[#6]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1382003 num hits=2 minimum score=0.98 # Using CHEMBL1382003 CHEMBL361399 212 . 1 26 29 0.08 [#6]-[#6]-[#16]-[#6]:1:[#7]:[#6]:2:[#16]:[#6](:[#6](-[#6]:3:[#6]:[#6]:[#6]:[#6]:[#6]:3):[#6]:2:[#6](:[#7]:1-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])-[#6] # query=CHEMBL181548 num hits=2 minimum score=0.98 # Using CHEMBL181548 CHEMBL362437 213 . 1 25 27 0.01 [#6]-[#6]-[#6]-[#7](-[#6]-[#6]-[#6])-[#6]:1:[#7]:2:[#7]:[#6](:[#6](:[#6]:2:[#7]:[#6](:[#6]:1)-[#6])-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#7]:1)-[#6])-[#6] # query=CHEMBL285948 num hits=2 minimum score=0.98 # Using CHEMBL285948 CHEMBL407310 214 . 1 46 50 0.01 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#8]-[#6])-[#6]-[#6]-1-[#7](-[#6](-[#7](-[#6](-[#6](-[#6]-1-[#8])-[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#8]-[#6])-[#8]-[#6])-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL601651 num hits=2 minimum score=0.97 # Using CHEMBL601651 CHEMBL598070 215 . 1 20 22 0.13 [#6]-[#6]:1:[#6](-[#7]-2-[#6]-[#6]-[#7](-[#6]-[#6]-2)-[#6]):[#6](=[#8]):[#8]:[#6]:2:[#6]:[#6]:[#6]:[#6](:[#6]:1:2)-[#8] # query=CHEMBL547978 num hits=2 minimum score=0.93 # Using CHEMBL547978 CHEMBL528237 216 . 1 28 30 0.06 [#6]-[#6]-[#7](-[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]:1:[#6]:[#6](-[#7]-[#6](-[#6]:2:[#6]:[#6]:[#6]:[#6](-[Cl]):[#6]:2)=[#8]):[#6]:[#6]:[#6]:1)-[#6]-[#6] # query=CHEMBL364519 num hits=2 minimum score=0.96 # Using CHEMBL364519 CHEMBL371366 217 I 1 40 43 30.01 [#7]=[#6](-[#7]-[#6]-[#6]-[#6]-[#6](-[#6](-[#7]-1-[#6]-[#6](-[#6]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1-[#6](-[#7]-[#6]-[#6])=[#8])=[#8])-[#7]-[#6](-[#6]-[#6]:1:[#6]:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)=[#8])-[#7] # query=CHEMBL523963 num hits=2 minimum score=0.94 # Using CHEMBL523963 CHEMBL522957 218 . 1 37 40 0.01 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#8]-[#6])-[#6]-[#6]-1-[#7](-[#6]-[#6]-[#6]:2:[#6]-1:[#6]:[#6](:[#6](:[#6]:2)-[#8]-[#6])-[#8]-[#6])-[#6]-[#6](-[#7]-[#6]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL407779 num hits=2 minimum score=1.00 # Using CHEMBL407779 CHEMBL263358 219 I 1 88 92 30.03 [#6]-[#6](-[#7]-[#6]-[#6]-[#6]-[#6]-[#6](-[#6](-[#7]-1-[#6]-[#6]-[#6]-[#6]-1-[#6](-[#7]-[#6](-[#6](=[#8])-[#7])-[#6])=[#8])=[#8])-[#7]-[#6](-[#6](-[#7]-[#6](-[#6]-[#7]-[#6](-[#6]-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](=[#8])-[#6])-[#6]-[#6]:1:[#6]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:[#6]:1)=[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6](-[Cl]):[#6]:[#6]:1)=[#8])-[#6]-[#6]:1:[#6]:[#7]:[#6]:[#6]:[#6]:1)=[#8])-[#6]-[#8])=[#8])=[#8])=[#8])-[#6]-[#6](-[#6])-[#6])=[#8])-[#6] # query=CHEMBL371930 num hits=2 minimum score=0.76 # Using CHEMBL371930 CHEMBL1644316 220 . 1 36 35 0.59 [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#8]-[#6]-[#6](-[#8]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6])-[#6]-[#8]-[#15](-[#8]-[#6]-[#6])(-[#8])=[#8] # query=CHEMBL260907 num hits=2 minimum score=0.99 # Using CHEMBL260907 CHEMBL259776 221 . 1 39 43 0.01 [#6]-[#8]-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]-[#6](-[#7]-[#6]-[#6]:1:[#7]:[#6]:2:[#6](:[#6](:[#7]:1-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8]):[#6]:[#6](:[#6]:[#6]:2)-[F])=[#8] # query=CHEMBL1364025 num hits=2 minimum score=0.84 # Using CHEMBL1364025 CHEMBL1878461 222 . 1 19 19 0.03 [#6]-[#6]-[#6](-[#6](-[#7]-[#6]:1:[#7]:[#8]:[#6](:[#6]:1)-[#6])=[#8])-[#16]-[#6](:[#7]:[#6]:[#6]):[#7]:[#6] # query=CHEMBL1090993 num hits=2 minimum score=1.00 # Using CHEMBL1090993 CHEMBL1090991 223 . 1 48 52 0.24 [#6]-[#16](-[#7]-1-[#6]-[#6]-[#6]:2:[#6](:[#6](:[#7]:[#7]:2-[#6]-[#6](-[#6]-[#7]-2-[#6]-[#6]-[#6](-[#6]:3:[#6]:[#6]:[#6]:[#6]:[#7]:3)-[#6]-[#6]-2)-[#8])-[#6]:2:[#6]:[#6]:[#6](:[#6](-[#16]-[#6]-[#6](-[#7](-[#6]-[#6])-[#6]-[#6])=[#8]):[#6]:2)-[#6](-[F])(-[F])-[F])-[#6]-1)(=[#8])=[#8] # query=CHEMBL14683 num hits=2 minimum score=0.89 # Using CHEMBL14683 CHEMBL14801 224 . 1 13 15 0.00 [#6]:1:[#6]:[#8]:[#6](:[#7]:1)-[#6]-1-[#6]-[#7]-2-[#6]-[#6]-[#6]-1-[#6]-[#6]-2 # query=CHEMBL340222 num hits=2 minimum score=0.86 # Using CHEMBL340222 CHEMBL121751 225 . 1 22 22 0.09 [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](-[#6](-[#7]-[#6](-[#6]-[#6]-[#6])-[#6]-[#6])=[#8]):[#6]:[#6]:1 ## Total: 225/242.2s (0.9/s) Complete: 219/62.1s (3.5/s) Incomplete: 6/180.1s Fail: 0 Kill: 0 # query=CHEMBL569319 num hits=2 minimum score=1.00 # Using CHEMBL569319 CHEMBL569679 226 . 1 41 43 0.01 [#6]-[#6]-[#6]-[#6]-[#8]-[#6](-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=[#8])-[#6](-[#6]-[#6]-[#6](=[#8])-[#8])-[#7]-[#6](=[#8])-[#6]:1:[#6]:[#6](:[#7]:[#6](:[#7]:1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6]-[#6]-[#8]-[#6])=[#8] # query=CHEMBL33240 num hits=2 minimum score=0.88 # Using CHEMBL33240 CHEMBL542633 227 . 1 14 15 0.00 [#7]=[#6](-[#6]:1:[#16]:[#6]:[#6]:[#6]:1)-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL269660 num hits=2 minimum score=0.94 # Using CHEMBL269660 CHEMBL63202 228 . 1 17 19 0.44 [#7]-[#6]:1:[#7]:[#6]:[#6]:[#6]:2:[#7](-[#6]-3-[#6]-[#6]-[#6](-[#6]-3-[#8])-[#8]):[#6]:[#7]:[#6]:1:2 # query=CHEMBL319090 num hits=2 minimum score=1.00 # Using CHEMBL319090 CHEMBL1183812 229 . 1 32 34 0.00 [#6]-[#6](-[#6]:1:[#7](:[#6](:[#6]:[#6](:[#6]:1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#6])-[#6])-[#6]-[#6](-[#7]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](=[#8])(=[#8])-[#7])=[#8])-[#6] # query=CHEMBL1380450 num hits=2 minimum score=0.99 # Using CHEMBL1380450 CHEMBL1313908 230 . 1 25 27 0.00 [#6]-[#8]-[#6](-[#6]:1:[#7]:[#6]-2:[#6](-[#6](-[#6]-[#6](-[#6]-2)-[#6]:2:[#6]:[#6](:[#6](:[#6]:[#6]:2)-[#8]-[#6])-[#8]-[#6])=[#8]):[#6]:1-[#6])=[#8] # query=CHEMBL1877581 num hits=2 minimum score=0.98 # Using CHEMBL1877581 CHEMBL1382356 231 . 1 22 23 0.00 [#6]-[#7]:1:[#7]:[#6](:[#6](:[#6]:1-[#6](=[#8])-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7](=[#8])-[#8])-[#6](-[#6])(-[#6])-[#6] # query=CHEMBL1287992 num hits=2 minimum score=0.96 # Using CHEMBL1287992 CHEMBL1288625 232 . 1 19 20 0.00 [#6]-[#6](-[#8]-[#6]-[#6]-1-[#6]-[#8]-[#6](-[#6](=[#6]-1)-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[Cl])=[#8])=[#8] # query=CHEMBL535836 num hits=2 minimum score=0.98 # Using CHEMBL535836 CHEMBL536972 233 . 1 41 44 0.01 [#7]-[#6]-[#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#6]:1:[#7]:[#8]:[#6](:[#7]:1)-[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#6]-[#6]:1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[Cl])-[Cl])-[#7]-[#6](=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[F] # query=CHEMBL59529 num hits=2 minimum score=0.99 # Using CHEMBL59529 CHEMBL53453 234 . 1 23 24 0.05 [#6]-[#6]-[#6]-[#7]:1:[#6]:2:[#7]:[#6](-[#7]-[#6](-[#6]-[#6])-[#6]-[#6]):[#7]:[#6]:2:[#6](:[#7](:[#6]:1=[#8])-[#6]-[#6]-[#6])=[#8] # query=CHEMBL66634 num hits=2 minimum score=0.98 # Using CHEMBL66634 CHEMBL68730 235 . 1 34 38 0.00 [#6]-[#6](-[#6](=[#8])-[#7]-[#6](-[#6](=[#8])-[#7]-1-[#6]-[#6]-[#6]-2(-[#6]-[#6]-1)-[#6]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]-2:1)-[#6]-[#6]:1:[#6]:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)(-[#6])-[#7] # query=CHEMBL1376107 num hits=2 minimum score=0.95 # Using CHEMBL1376107 CHEMBL1724687 236 . 1 32 33 0.06 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7](-[#6](-[#6]-[#6]-[#6]-[#6](-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#7]:1)=[#8])=[#8])-[#6]-[#6](-[#7]-[#6](-[#6]-[#6])-[#6]-[#6])=[#8] # query=CHEMBL1708150 num hits=2 minimum score=0.94 # Using CHEMBL1708150 CHEMBL1359275 237 . 1 22 23 0.44 [#8]=[#6](-[#6]:1:[#8]:[#6]:2:[#6](:[#6]:[#6]:[#6]:[#6]:2:[#6]:1-[#6])-[F])-[#7](-[#6](-[#6](:[#7]:[#6]):[#6]:[#6])-[#6])-[#6] # query=CHEMBL1464068 num hits=2 minimum score=0.98 # Using CHEMBL1464068 CHEMBL1416943 238 . 1 28 30 0.01 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#16](=[#8])(=[#8])-[#7]-1-[#6]-[#6]-[#8]-[#6]-[#6]-1)-[#6]=[#6]-[#6](-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL1465573 num hits=2 minimum score=0.85 # Using CHEMBL1465573 CHEMBL1324081 239 . 1 16 18 0.00 [#8]=[#6]-1-[#6]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#16]-[#6]:2:[#6]-1:[#6]:[#6]:[#6]:[#6]:2 # query=CHEMBL1332450 num hits=2 minimum score=0.95 # Using CHEMBL1332450 CHEMBL592596 240 . 1 25 28 0.00 [#8]-[#6]:1:[#6](:[#6]:[#6](:[#6]:2:[#6]:1:[#7]:[#6]:[#6]:[#6]:2)-[Br])-[#6]-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1835863 num hits=2 minimum score=0.95 # Using CHEMBL1835863 CHEMBL1835864 241 . 1 19 21 2.57 [#7]-[#6]:1:[#7]:[#6](:[#7]:[#7]:1-[#6]:1:[#7]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL309720 num hits=2 minimum score=1.00 # Using CHEMBL309720 CHEMBL74141 242 . 1 47 51 0.91 [#6]:[#6]:[#6]:[#6](:[#6](-[#6](-[#7]-1-[#6]-[#6]-[#6](-[#7]-2-[#6]-[#6]-[#6](-[#6]-3(-[#6]:4:[#6]:[#6]:[#6](-[#16](-[#6]:5:[#6]:[#6]:[#6](:[#6]:[#6]:5)-[#8]-[#6])(=[#8])=[#8]):[#6]:[#6]:4)-[#8]-[#6]-[#6]-[#8]-3)-[#6]-[#6]-2)-[#6]-[#6]-1)=[#8]):[#6]:[#6]):[#6](:[#6]-[F]):[#6] # query=CHEMBL1210902 num hits=2 minimum score=0.99 # Using CHEMBL1210902 CHEMBL1210899 243 . 1 37 42 0.01 [#8]=[#6]-1-[#7](-[#6](-[#6]-1-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]:1:[#7]:[#6]:2:[#6](:[#6]:[#6](:[#6](:[#6]:2)-[F])-[#6](-[F])(-[F])-[F]):[#7]:1)-[#6]:1:[#7]:[#6]:[#6]:[#6]:[#6]:1)-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[Cl] # query=CHEMBL1087823 num hits=2 minimum score=0.95 # Using CHEMBL1087823 CHEMBL1099367 244 . 1 23 25 0.00 [#6]-[#6]-1=[#7]-[#7](-[#6](-[#6]-1)(-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8])-[#6](-[#16]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#16] # query=CHEMBL1229251 num hits=2 minimum score=1.00 # Using CHEMBL1229251 CHEMBL1214872 245 . 1 66 73 0.01 [#6]-[#6]-1-2-[#6]-[#6]-[#6]-3-[#6]:4:[#6](-[#6]-[#6]-[#6]-3-[#6]-1-[#6]-[#6]-[#6]-2(-[#6]:1:[#6]:[#7](:[#7]:[#7]:1)-[#6]-[#6](=[#8])-[#7]-[#6]-1-[#6](-[#6]-[#6](-[#8]-[#6]-1-[#6](-[#6](-[#6]-[#8])-[#8])-[#8])(-[#6](=[#8])-[#8])-[#8]-[#15](-[#8]-[#6]-[#6]-1-[#8]-[#6](-[#6](-[#6]-1-[#8])-[#8])-[#7]:1:[#6]:[#6]:[#6](:[#7]:[#6]:1=[#8])-[#7])(=[#8])-[#8])-[#8])-[#8]):[#6]:[#6](:[#6]:[#6]:4)-[#8] # query=CHEMBL1438657 num hits=2 minimum score=0.96 # Using CHEMBL1438657 CHEMBL1325938 246 . 1 31 34 0.00 [#6]-[#6]-[#8]-[#6](-[#6]:1:[#7]:[#6]:2:[#6]:[#6]:[#6](:[#6]:[#6]:2:[#6]:1-[#6]-[#6]-[#6]-[#7]-1-[#6](-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]-1=[#8])=[#8])-[#8]-[#6]-[#6])=[#8] # query=CHEMBL203870 num hits=2 minimum score=0.99 # Using CHEMBL203870 CHEMBL38999 247 . 1 23 25 0.06 [#6]-[#6]-[#7](-[#6]-[#6]-[#6])-[#6]:1:[#7]:[#6]:[#7]:[#6]:2:[#7](:[#7]:[#6]:[#6]:2:1)-[#6]=[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL157994 num hits=2 minimum score=0.93 # Using CHEMBL157994 CHEMBL170854 248 . 1 16 18 0.00 [#6]-[#6]:1:[#7]-2:[#6]:3:[#6](-[#6]-[#6]-[#6]-2):[#6]:[#6]:[#6]:[#6]:3:[#6]:1-[#6]-[#6]-[#7] # query=CHEMBL1773765 num hits=2 minimum score=0.96 # Using CHEMBL1773765 CHEMBL1773764 249 I 1 37 43 30.01 [F]-[#6]:1:[#6]:[#6]:[#6](-[#7]-[#6]:2:[#7]:3:[#6]:[#6](-[#6]:4:[#7]:[#6]:5:[#6]:[#6]:[#6]:[#6]:[#6]:5:[#7]:4):[#6]:[#6]:[#6]:3:[#7]:[#6]:2-[#6]:2:[#6]:[#7]:[#6]:3:[#6]:[#6]:[#6](:[#6]:[#6]:3:[#6]:2)-[Br]):[#6]:[#6]:1 # query=CHEMBL1890200 num hits=2 minimum score=0.97 # Using CHEMBL1890200 CHEMBL1868471 250 . 1 22 24 0.00 [#8]=[#6](-[#6]:1:[#8]:[#6](:[#6]:[#6]:1)-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1 ## Total: 250/276.8s (0.9/s) Complete: 243/66.7s (3.6/s) Incomplete: 7/210.1s Fail: 0 Kill: 0 # query=CHEMBL261563 num hits=2 minimum score=0.92 # Using CHEMBL261563 CHEMBL438909 251 . 1 15 16 0.00 [#8]=[#6](-[#6]:1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[#7]:1:[#6]:[#6]:[#6]:[#6]:1)-[#8])-[#8] # query=CHEMBL443922 num hits=2 minimum score=0.96 # Using CHEMBL443922 CHEMBL488912 252 . 1 18 19 0.00 [#6]-[#7]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#8]-[#6]:1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[Cl])-[Cl] # query=CHEMBL326614 num hits=2 minimum score=0.97 # Using CHEMBL326614 CHEMBL345010 253 . 1 36 40 0.01 [#6]-[#8]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#6](-[#7]-[#6]-1-[#6](-[#6](-[#8]-[#6]-1-[#7]:1:[#6]:[#7]:[#6]:2:[#6](:[#7]:[#6]:[#7]:[#6]:1:2)-[#7]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#8])-[#8])=[#8] # query=CHEMBL1388546 num hits=2 minimum score=0.81 # Using CHEMBL1388546 CHEMBL1404348 254 . 1 21 23 0.01 [#6]-[#7]:1:[#6](:[#7]:[#7]:[#6]:1-[#6])-[#16]-[#6]-[#6](-[#6]:1:[#6]:[#6]:[#6]-2:[#6](-[#8]-[#6]-[#6]-[#8]-2):[#6]:1)=[#8] # query=CHEMBL1447049 num hits=2 minimum score=0.99 # Using CHEMBL1447049 CHEMBL1436558 255 . 1 30 32 0.01 [#6]-[#8]-[#6](=[#8])-[#6](-[#6]:1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-[#6])-[#6]-1-[#7](-[#6](=[#6]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]-1:2)-[#6])-[#6](=[#8])-[#8]-[#6] # query=CHEMBL1516307 num hits=2 minimum score=0.94 # Using CHEMBL1516307 CHEMBL1371147 256 . 1 22 25 0.01 [#6]-[#7]:1:[#7]:[#7]:[#7]:[#6]:1-[#16]-[#6]:1:[#7]:[#6]:[#7]:[#6]:2:[#16]:[#6]:[#6](:[#6]:1:2)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL601398 num hits=2 minimum score=0.81 # Using CHEMBL601398 CHEMBL529569 257 . 1 31 34 5.88 [#6]-[#6]-[#16]-[#6]:1:[#8]:[#6](-[#6]:[#6]:[#6]:[#6]):[#7]:[#6]:1-[#15](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL160400 num hits=2 minimum score=0.99 # Using CHEMBL160400 CHEMBL156748 258 . 1 28 29 0.00 [#6]-[#6]-[#8]-[#6](=[#8])-[#6]-1=[#6](-[#7]=[#6](-[#6](-[#6]-1-[#6]-1=[#6]-[#6]-[#7](-[#6]=[#6]-1)-[#6](=[#8])-[#8]-[#6])=[#6](-[#8]-[#6]-[#6])-[#8])-[#6])-[#6] # query=CHEMBL566138 num hits=2 minimum score=0.91 # Using CHEMBL566138 CHEMBL566137 259 . 1 21 23 0.00 [#8]=[#6](-[#6]:1:[#7]:[#6]:[#6]:2:[#7](:[#6]:[#6]:[#6]:2:[#6]:1)-[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[F])-[#7]-[#8] # query=CHEMBL1596238 num hits=2 minimum score=0.78 # Using CHEMBL1596238 CHEMBL1548909 260 . 1 32 33 0.06 [#8]=[#16](-[#6]:1:[#6]:[#6]:[#6](-[#6]:2:[#6]:[#6]:[#6](:[#6]:[#6]:2)-[#16](-[#7]-[#6]-[#6]-[#7](-[#6]-[#6])-[#6])(=[#8])=[#8]):[#6]:[#6]:1)(-[#7]-[#6]-[#6]-[#7](-[#6]-[#6])-[#6])=[#8] # query=CHEMBL1431076 num hits=2 minimum score=1.00 # Using CHEMBL1431076 CHEMBL1332051 261 . 1 34 36 1.57 [#6]-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7](-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#8]:1)-[#6](=[#8])-[#7]-[#6]-[#6]-[#6]-[#6])-[#6](-[#6]:1:[#6](:[#6](:[#7]:[#16]:1)-[#6](=[#8])-[#7])-[#7])=[#8] # query=CHEMBL1641782 num hits=2 minimum score=0.95 # Using CHEMBL1641782 CHEMBL1683654 262 . 1 17 18 0.14 [#6]-[#8]-[#6]:1:[#6]:[#6]:2:[#7]:[#6]:[#7]:[#6](-[#7]-[#6]-[#6]):[#6]:2:[#6]:[#6]:1-[#8]-[#6] # query=CHEMBL1075990 num hits=2 minimum score=0.88 # Using CHEMBL1075990 CHEMBL1080842 263 . 1 36 37 0.23 [#6]-[#6](-[#6](-[#6](=[#8])-[#7]-[#6](-[#6](=[#8])-[#7]-[#6](-[#6](-[#7]-[#7])=[#8])-[#6]-[#6]-[#6]=[#8])-[#6])-[#7]-[#6](-[#6]:1:[#6]:[#6]:[#6](-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:1)=[#8])-[#8] # query=CHEMBL75345 num hits=2 minimum score=1.00 # Using CHEMBL75345 CHEMBL176445 264 . 1 27 30 0.00 [#6]#[#6]-[#6]-[#7]-[#6]-1=[#6](-[#6](-[#6]-2=[#6](-[#6]-1=[#8])-[#6](-[#6]-1(-[#7]-2-[#6]-[#6]-2-[#7]-[#6]-2-1)-[#8]-[#6])-[#6]-[#8]-[#6](=[#8])-[#7])=[#8])-[#6] # query=CHEMBL132810 num hits=2 minimum score=0.87 # Using CHEMBL132810 CHEMBL341202 265 . 1 30 33 6.06 [F]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#7]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#6]-[#6]-[#8]-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1379378 num hits=2 minimum score=1.00 # Using CHEMBL1379378 CHEMBL547656 266 . 1 24 27 0.00 [#6]-[#6]-[#16]-[#6]:1:[#7]:[#6]:2:[#16]:[#6]-3:[#6](-[#6]-[#6]-[#7](-[#6]-3)-[#6]):[#6]:2:[#6](:[#7]:1-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL346196 num hits=2 minimum score=0.99 # Using CHEMBL346196 CHEMBL148452 267 . 1 27 29 0.01 [#6]-[#6]:1:[#7](:[#6]:2:[#6]:[#6]:[#6]:[#6](:[#6]:2:[#6]:1-[#6](=[#8])-[#6](=[#8])-[#7])-[#8]-[#6]-[#6](=[#8])-[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1083433 num hits=2 minimum score=0.92 # Using CHEMBL1083433 CHEMBL1371311 268 . 1 18 20 0.00 [#6]:1:[#6]:[#6]:2:[#6](:[#6]:[#6]:1):[#7]:[#6](:[#6]:[#6]:2)-[#6]-[#6]-[#6]-1-[#7]-[#6]-[#6]-[#6]-[#6]-1 # query=CHEMBL105614 num hits=2 minimum score=0.87 # Using CHEMBL105614 CHEMBL324440 269 . 1 19 21 0.00 [#8]=[#6](-[#6]-1-[#6]-[#8]-[#6](=[#7]-1)-[#6]:1:[#7]:[#6]:2:[#6]:[#6]:[#6](:[#6]:[#6]:2:[#6]:1)-[F])-[#7]-[#8] # query=CHEMBL212511 num hits=2 minimum score=0.97 # Using CHEMBL212511 CHEMBL210290 270 . 1 24 26 0.01 [#6]-[#6]-1=[#6](-[#6](-[#7]-[#6](-[#7]-1)=[#8])-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16]-[#6])-[#6](-[#8]-[#6]-1-[#6]-[#6]-[#6]-[#6]-1)=[#8] # query=CHEMBL409274 num hits=2 minimum score=0.98 # Using CHEMBL409274 CHEMBL439413 271 . 1 27 30 0.14 [#7]#[#6]-[#6]:1:[#6]:[#7]:[#6]:2:[#6](:[#6]:1-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#7]:[#6]:[#6]):[#6]:1):[#6]:[#6](:[#16]:2)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1520247 num hits=2 minimum score=0.99 # Using CHEMBL1520247 CHEMBL1365425 272 . 1 18 20 0.00 [#6]-[#6]:1:[#7]:[#8]:[#6]:2:[#7]:[#6]:[#7]:[#6](:[#6]:1:2)-[#16]-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[Cl] # query=CHEMBL237105 num hits=2 minimum score=0.93 # Using CHEMBL237105 CHEMBL395903 273 . 1 19 20 0.00 [#6]-[#6]-[#6]-1(-[#8]-[#6](=[#7]-[#6]-1=[#8])-[#7]-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6])-[#6]-[#6] # query=CHEMBL175713 num hits=2 minimum score=0.98 # Using CHEMBL175713 CHEMBL177654 274 . 1 26 29 0.01 [#6]-[#6]:1:[#6]:[#6](:[#7]:[#8]:1)-[#6]-[#7]-[#6]-[#6]-[#7]-[#6]:1:[#7]:[#6]:2:[#7](:[#6](:[#7]:1)-[#7]):[#7]:[#6](:[#7]:2)-[#6]:1:[#6]:[#6]:[#6]:[#8]:1 # query=CHEMBL1632572 num hits=2 minimum score=0.97 # Using CHEMBL1632572 CHEMBL1632571 275 . 1 24 26 0.01 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](-[#6]-[#7]:1:[#7]:[#6](:[#6]:[#6]:1-[#6]-[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8] ## Total: 275/291.0s (0.9/s) Complete: 268/80.9s (3.3/s) Incomplete: 7/210.1s Fail: 0 Kill: 0 # query=CHEMBL1716572 num hits=2 minimum score=1.00 # Using CHEMBL1716572 CHEMBL1482051 276 . 1 31 33 0.01 [#6]-[#6]-[#8]-[#6](-[#6]-1=[#6](-[#7]-[#6](-[#7]-[#6]-1-[#6]:1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-[#6])=[#8])-[#6]-[#16](=[#8])(=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL49144 num hits=2 minimum score=0.99 # Using CHEMBL49144 CHEMBL49463 277 . 1 29 31 0.00 [#6]-[#6]-[#7](-[#6]-[#6])-[#6](-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6])=[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL1830988 num hits=2 minimum score=0.98 # Using CHEMBL1830988 CHEMBL1830985 278 . 1 29 32 0.00 [#6]-[#7](-[#6]-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#7]-[#6]:1:[#6]:2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[Cl]):[#7]:[#6]:[#6]:1)-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL346260 num hits=2 minimum score=0.92 # Using CHEMBL346260 CHEMBL158244 279 . 1 28 31 0.00 [#6]-[#7]-[#6](-[#6]=[#6](-[#6]:1:[#6]:[#7]:2:[#6](:[#6]:[#6]:1):[#7]:[#6](:[#6]:2-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL1532319 num hits=2 minimum score=0.82 # Using CHEMBL1532319 CHEMBL1489359 280 . 1 17 18 0.07 [#6]-[#6]-[#7]:1:[#6]:2:[#7]:[#6](:[#6](:[#7]:[#6]:2:[#7]:[#6]:1-[#6](-[F])(-[F])-[F])-[Cl])-[Cl] # query=CHEMBL1718032 num hits=2 minimum score=0.93 # Using CHEMBL1718032 CHEMBL1321928 281 . 1 22 24 0.00 [#6]:1:[#6]:[#6]-2:[#6](-[#7](-[#6](-[#6]-2=[#8])=[#8])-[#6]-[#6]-[#16](=[#8])(=[#8])-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:1 # query=CHEMBL1478626 num hits=2 minimum score=1.00 # Using CHEMBL1478626 CHEMBL1883628 282 . 1 31 34 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#8]-[#6])-[#6]-1-[#7](-[#6](-[#6](=[#6]-1-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])-[#8])=[#8])-[#6]:1:[#7]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL347336 num hits=2 minimum score=0.95 # Using CHEMBL347336 CHEMBL154541 283 . 1 18 20 0.00 [#6]-[#6]-[#7](-[#7]:1:[#6]:[#6]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]:1:[#6]:[#6]:[#7]:[#6]:[#6]:1 # query=CHEMBL590485 num hits=2 minimum score=0.45 # Using CHEMBL590485 CHEMBL1210684 284 . 1 13 14 0.00 [#6]:1:[#6]:[#6]:[#6](:[#16]:1)-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[F] # query=CHEMBL265228 num hits=2 minimum score=0.94 # Using CHEMBL265228 CHEMBL293609 285 . 1 21 22 0.00 [#6]-[#8]-[#6](=[#8])-[#7]-[#6](-[#6]-[#6]-1-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6](-[#7](-[#6]-1=[#8])-[#6])=[#8])=[#8] # query=CHEMBL1873437 num hits=2 minimum score=0.92 # Using CHEMBL1873437 CHEMBL1900799 286 . 1 16 17 0.00 [#8]=[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#7]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[Cl] # query=CHEMBL398219 num hits=2 minimum score=0.99 # Using CHEMBL398219 CHEMBL243126 287 . 1 41 44 0.13 [#6]-[#6]-[#7]-[#6]:1:[#7]:[#6]:[#6](-[#6](-[#7]-[#6]:2:[#6]:[#6]:[#6]:[#6]:3:[#6]:[#6](:[#16]:[#6]:2:3)-[#6](-[#7]-[#6]:2:[#6]:[#6](-[#6](-[#6])(-[#6])-[#6]):[#6]:[#6](:[#6]:2-[#8]-[#6])-[#7]-[#16](=[#8])(=[#8])-[#6])=[#8])=[#8]):[#6]:[#6]:1 # query=CHEMBL1334554 num hits=2 minimum score=0.97 # Using CHEMBL1334554 CHEMBL1583940 288 . 1 27 29 0.00 [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]:1:[#6](:[#7]:[#6]:2:[#7](:[#6](:[#7]:[#6](:[#6]:1:2)=[#8])=[#8])-[#6])-[#7]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#6](=[#8])-[#7] # query=CHEMBL131112 num hits=2 minimum score=0.97 # Using CHEMBL131112 CHEMBL130736 289 . 1 23 26 0.00 [#7]-[#6]-[#6]-[#6]:1:[#7]-2:[#6](-[#6]-[#7]=[#6](-[#6]:3:[#6]-2:[#6]:[#6]:[#6]:[#6]:3)-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#7]:[#7]:1 # query=CHEMBL416310 num hits=2 minimum score=0.99 # Using CHEMBL416310 CHEMBL55037 290 . 1 24 26 0.12 [#8]=[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:2:[#6]:1:[#7]:[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:2-[#7])-[#7]-[#6](-[#6]-[#6]-[#6])-[#6]-[#6] # query=CHEMBL136482 num hits=2 minimum score=0.94 # Using CHEMBL136482 CHEMBL342671 291 . 1 28 31 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6]:2:[#6](:[#6]:[#6]:1-[#8]-[#6]):[#6](:[#7]:[#6](:[#7]:2)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7] # query=CHEMBL1819461 num hits=2 minimum score=0.99 # Using CHEMBL1819461 CHEMBL1819457 292 . 1 32 36 0.00 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]:1:[#6]:[#7]:[#6]:2:[#6](:[#7](:[#6](:[#7]:[#6]:1:2)=[#8])-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[Cl])=[#8] # query=CHEMBL141652 num hits=2 minimum score=1.00 # Using CHEMBL141652 CHEMBL123493 293 . 1 29 32 0.00 [#6]-[#6]-1-[#7]-[#6]-[#6]-[#7](-[#6]-1)-[#6]:1:[#6](:[#6]:[#6]:2:[#6](:[#6](:[#6]:[#7](:[#6]:2:[#6]:1-[#6](-[F])(-[F])-[F])-[#6]-1-[#6]-[#6]-1)-[#6](=[#8])-[#8])=[#8])-[F] # query=CHEMBL193034 num hits=2 minimum score=0.99 # Using CHEMBL193034 CHEMBL234130 294 . 1 32 35 0.00 [#6]=[#6](-[#6]-[#7](-[#16](=[#8])(=[#8])-[#6]:1:[#6]:[#7](:[#6]:[#7]:1)-[#6])-[#6]-1-[#6]-[#6]:2:[#6]:[#6](:[#6]:[#6]:[#6]:2-[#7](-[#6]-1)-[#6]-[#6]:1:[#6]:[#7]:[#6]:[#7]:1)-[#6]#[#7])-[Br] # query=CHEMBL517866 num hits=2 minimum score=0.98 # Using CHEMBL517866 CHEMBL1808302 295 . 1 18 21 0.00 [#6]-[#7]-1-[#6]-2-[#6]-[#6]-[#6]-3-[#8]-[#6]:4:[#6]:[#6]:[#6](:[#6]:[#6]:4-[#6]-3(-[#6]-2)-[#6]-[#6]-1)-[#8] # query=CHEMBL171762 num hits=2 minimum score=0.94 # Using CHEMBL171762 CHEMBL354590 296 . 1 20 21 0.15 [#6]:[#7](:[#6]:[#6])-[#6]-1-[#6]-[#6](-[#7]:2:[#6]:[#6](:[#6](:[#7]:[#6]:2=[#8])=[#8])-[#6])-[#8]-[#6]-1-[#6]-[#8] # query=CHEMBL1333301 num hits=2 minimum score=0.86 # Using CHEMBL1333301 CHEMBL1459340 297 . 1 26 28 0.07 [#8]=[#16](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#7]-[#6]-[#6]-[#6](-[#7]-[#6]-[#6]-1-[#6]-[#8]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#8]-1)=[#8])=[#8] # query=CHEMBL1729198 num hits=2 minimum score=0.97 # Using CHEMBL1729198 CHEMBL1549596 298 . 1 31 33 0.00 [#6]-[#6]-[#6]-[#6]-[#7]:1:[#6](:[#6](:[#6](:[#7]:[#6]:1=[#8])=[#8])-[#7](-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])-[#7] # query=CHEMBL556306 num hits=2 minimum score=0.94 # Using CHEMBL556306 CHEMBL563171 299 . 1 30 32 0.40 [#8]=[#6](-[#6](-[#6])-[#6])-[#6]-[#7](-[#6](-[#6]:1:[#6]:[#6]:[#7]:[#6]:[#6]:1)=[#8])-[#6]-[#6]-[#6]-[#7]-[#6]:1:[#6]:[#6]:[#7]:[#6]:2:[#6]:[#6](-[Cl]):[#6]:[#6]:[#6]:1:2 # query=CHEMBL76030 num hits=2 minimum score=0.94 # Using CHEMBL76030 CHEMBL78382 300 . 1 27 30 0.00 [#6]-[#6](-[#7]-[#6](-[#6]-1-[#6]-[#6]-[#6]-2-[#6]-1(-[#6]-[#6]-[#6]-1-[#6]-3(-[#6]=[#6]-[#6](=[#6]-[#6]-3=[#7]-[#6]-[#6]-1-2)-[#8])-[#6])-[#6])=[#8])(-[#6])-[#6] ## Total: 300/292.0s (1.0/s) Complete: 293/81.9s (3.6/s) Incomplete: 7/210.1s Fail: 0 Kill: 0 # query=CHEMBL159564 num hits=2 minimum score=1.00 # Using CHEMBL159564 CHEMBL161247 301 . 1 26 28 0.00 [#6]-[#6]-[#6]-[#6]-[#6]-[#6]#[#6]-[#6]-[#6]:1:[#6]:[#6](:[#6]-2:[#6](-[#8]-[#6](-[#6]-3-[#6]-[#6]=[#6](-[#6]-[#6]-3-2)-[#6])(-[#6])-[#6]):[#6]:1)-[#8] # query=CHEMBL417543 num hits=2 minimum score=0.95 # Using CHEMBL417543 CHEMBL133592 302 . 1 38 39 0.01 [#6]-[#6](-[#6](-[#7]-[#6](=[#8])-[#6](-[#7]-[#6](=[#8])-[#6]-[#7]-[#6](=[#8])-[#6]-[#7]-[#6](=[#8])-[#6](-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7])-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#7])-[#8] # query=CHEMBL1669577 num hits=2 minimum score=1.00 # Using CHEMBL1669577 CHEMBL1669575 303 . 1 18 19 0.10 [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#6]-[#6]:1:[#6]:[#6]:[#6]:2-[#8]-[#6]-[#8]-[#6]:2:[#6]:1 # query=CHEMBL1546363 num hits=2 minimum score=0.95 # Using CHEMBL1546363 CHEMBL1608916 304 . 1 19 20 0.09 [#6]-[#6]-[#6](-[#6]=1-[#6](-[#6]-[#6](-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]=1-[#7]-[#6])=[#8])=[#8] # query=CHEMBL1080250 num hits=2 minimum score=0.96 # Using CHEMBL1080250 CHEMBL1080248 305 . 1 19 21 0.00 [#6]-[#6]-[#7]-[#6](-[#6]:1:[#6]:[#6]:2:[#6]:[#6]:[#6]:3:[#8]:[#6]:[#6]:[#6]:3:[#6]:2:[#8]:[#6]:1=[#8])=[#8] # query=CHEMBL1608662 num hits=2 minimum score=0.99 # Using CHEMBL1608662 CHEMBL1399410 306 . 1 30 33 0.08 [#8]=[#6](-[#6]:1:[#6]:[#6]:[#6](:[#6](-[#8]-[#6]):[#6]:1)-[#8])-[#7]-[#6]:1:[#6](:[#6]:2-[#6]-[#6]-[#6]-[#6]-[#6]:2:[#16]:1)-[#6](-[#7]-[#6]-[#6]:1:[#8]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL297212 num hits=2 minimum score=0.86 # Using CHEMBL297212 CHEMBL47596 307 . 1 34 37 0.00 [#6]-[#6](-[#7]-[#6]-[#6](=[#8])-[#7](-[#6]-[#6](=[#8])-[#7]-[#6]=[#6]-[#6]:1:[#6]:[#7]:[#6]:2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-[#6]:1:[#6]:[#7]:[#6]:2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)=[#8] # query=CHEMBL1532167 num hits=2 minimum score=0.87 # Using CHEMBL1532167 CHEMBL1536816 308 . 1 19 20 0.03 [#8]=[#6](-[#7]-[#7]=[#6]-[#6]:1:[#6]:[#6]:[#7]:[#6]:[#6]:1)-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1720632 num hits=2 minimum score=0.99 # Using CHEMBL1720632 CHEMBL1378779 309 . 1 28 31 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#7]-[#6](-[#6]-[#7]-1-[#6](-[#7]-[#6]-2(-[#6]-1=[#8])-[#6]-[#6]-[#6]-[#6]:1:[#16]:[#6]:[#6]:[#6]-2:1)=[#8])=[#8] # query=CHEMBL390344 num hits=2 minimum score=0.88 # Using CHEMBL390344 CHEMBL222822 310 . 1 34 35 2.54 [#6]-[#6](-[#6]-[#6](-[#6](-[#7]-[#6](-[#6](-[#6](=[#8])-[#8])=[#8])-[#6]-[#6](-[F])-[F])=[#8])-[#7]-[#6](-[#6]-1(-[#7]-[#6]:2:[#6](:[#6]:[#6]:[#6]:[#6]:2)-[#6]-1)-[#6]-[#6]:[#6]:[#6])=[#8])-[#6] # query=CHEMBL77666 num hits=2 minimum score=0.96 # Using CHEMBL77666 CHEMBL78031 311 . 1 40 42 0.01 [#6]-[#7]-[#6](=[#8])-[#6](-[#7]-[#6](=[#8])-[#6](-[#6]-[#15](-[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6])(=[#8])-[#8])-[#6]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#6])(-[#6])-[#6] # query=CHEMBL56806 num hits=2 minimum score=0.91 # Using CHEMBL56806 CHEMBL56817 312 . 1 13 15 0.00 [#6]:1:[#6]:[#7]:[#6]:[#6](:[#6]:1)-[#6]-1-[#6]-[#6]-2-[#7]-[#6]-1-[#6]-[#6]-2 # query=CHEMBL598424 num hits=2 minimum score=0.66 # Using CHEMBL598424 CHEMBL598423 313 . 1 20 23 0.00 [#6]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:2:[#6]:3:[#8]:[#6]:[#6]:4:[#6](:[#6]:[#8]:[#6]:4:[#6]:3:[#6]:[#6]:[#6]:1:2)-[#6] # query=CHEMBL547326 num hits=2 minimum score=0.84 # Using CHEMBL547326 CHEMBL526053 314 . 1 24 25 0.03 [#6]-[#6]-[#7]-[#6]:1:[#7]:[#6](:[#6]:[#6](:[#7]:1)-[#7]-[#6]-[#6]-[#6](-[#7]-[#6]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[F])=[#8])-[#6] # query=CHEMBL592290 num hits=2 minimum score=0.82 # Using CHEMBL592290 CHEMBL604457 315 . 1 22 24 0.00 [#8]=[#6]-1-[#6]-[#7](-[#16](-[#6]-1)(=[#8])=[#8])-[#6]:1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#8] # query=CHEMBL186725 num hits=2 minimum score=0.94 # Using CHEMBL186725 CHEMBL188305 316 . 1 24 27 0.05 [#6]-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#7](-[#6]:2:[#7]:[#6]:3:[#7]:[#6](-[#6]:4:[#6]:[#6]:[#6]:[#8]:4):[#7]:[#7]:3:[#6](:[#7]:2)-[#7])-[#6]-[#6]-1 # query=CHEMBL1469913 num hits=2 minimum score=0.97 # Using CHEMBL1469913 CHEMBL1454602 317 . 1 21 23 0.00 [#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#6]:1:[#7](:[#6](:[#7]:[#7]:1)-[#16])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1448063 num hits=2 minimum score=0.94 # Using CHEMBL1448063 CHEMBL1613432 318 . 1 13 14 0.00 [#16]-[#6]:1:[#7]:[#7]:[#6](:[#7]:1)-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[Cl] # query=CHEMBL1597593 num hits=2 minimum score=0.86 # Using CHEMBL1597593 CHEMBL45221 319 . 1 21 22 0.04 [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-[#6]-[#6]-[#7]:1:[#16]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1=[#8] # query=CHEMBL604039 num hits=2 minimum score=0.99 # Using CHEMBL604039 CHEMBL602947 320 . 1 22 24 0.00 [#6]-[#7]-[#6]:1:[#7]:[#6](:[#7]:[#6]:2:[#7](:[#6]:[#7]:[#6]:1:2)-[#6]-1-[#6]-[#6](-[#6](-[#8]-1)-[#6]-[#8])-[#7]=[#7]=[#7])-[Cl] # query=CHEMBL15721 num hits=2 minimum score=0.86 # Using CHEMBL15721 CHEMBL1302283 321 . 1 11 11 0.00 [#8]=[#7](-[#6]:1:[#8]:[#6](:[#6]:[#6]:1)-[#6]=[#7]-[#8])-[#8] # query=CHEMBL355780 num hits=2 minimum score=0.98 # Using CHEMBL355780 CHEMBL276556 322 . 1 26 28 0.85 [#6]-[#6](-[#8]-[#6]-1-[#6]-[#6]-[#7]:2:[#6]:3-[#6](-[#6]=[#6](-[#7](-[#6])-[#6])-[#6](-[#6]:3:[#6](:[#6]-1:2)-[#6]-[#8]-[#6](=[#8])-[#7])=[#8])=[#8])=[#8] # query=CHEMBL1410896 num hits=2 minimum score=0.88 # Using CHEMBL1410896 CHEMBL1518201 323 . 1 21 23 1.31 [#6]-[#8]-[#6]:1:[#6](-[#7]-[#6](-[#6]-2-[#6]-3-[#6]-[#6](-[#6]-2-[#6](-[#8])=[#8])-[#6]=[#6]-3)=[#8]):[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL520615 num hits=2 minimum score=0.95 # Using CHEMBL520615 CHEMBL236150 324 . 1 22 23 0.00 [#6]-[#6](-[#8]-[#6]:1:[#6](:[#6]:[#6](:[#6]:[#6]:1-[#6](=[#8])-[#7]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[Cl])-[I])-[I])=[#8] # query=CHEMBL347685 num hits=2 minimum score=0.96 # Using CHEMBL347685 CHEMBL129 325 . 1 19 20 0.00 [#7]=[#7]=[#7]-[#6]-1-[#6]-[#6](-[#8]-[#6]-1-[#6]-[#8])-[#7]:1:[#6]:[#6](:[#6](:[#7]:[#6]:1=[#8])=[#8])-[#6] ## Total: 325/297.2s (1.1/s) Complete: 318/87.1s (3.7/s) Incomplete: 7/210.1s Fail: 0 Kill: 0 # query=CHEMBL1465966 num hits=2 minimum score=0.60 # Using CHEMBL1465966 CHEMBL1332820 326 . 1 15 15 0.01 [#6]-[#8]-[#6](-[#6](-[#6](-[F])(-[F])-[F])-[#7]-[#6]:1:[#7]:[#6]:[#6]:[#16]:1)=[#8] # query=CHEMBL248058 num hits=2 minimum score=0.98 # Using CHEMBL248058 CHEMBL397774 327 . 1 33 36 0.00 [#6]-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]:1:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6](:[#6]:1-[#6]#[#7])-[#7]-[#6](-[#6](-[#8])=[#8])-[#6] # query=CHEMBL1460837 num hits=2 minimum score=0.98 # Using CHEMBL1460837 CHEMBL1541193 328 . 1 26 29 0.00 [#6]-[#6]-[#7](-[#6]-[#6])-[#16](=[#8])(=[#8])-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#6]:1:[#7]:[#6]-2:[#7](-[#6]-[#6]:3:[#6]:[#6]:[#6]:[#6]:[#6]:3-2):[#7]:1 # query=CHEMBL57225 num hits=2 minimum score=0.94 # Using CHEMBL57225 CHEMBL56514 329 . 1 24 26 0.00 [#8]=[#6](-[#6]-[#6]-[#6]:1:[#6]:[#6](:[#6](:[#6](:[#6]:1)-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6]-1)-[#8])-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6]-1)-[#8] # query=CHEMBL1240738 num hits=2 minimum score=1.00 # Using CHEMBL1240742 CHEMBL1240736 330 I 1 97 98 30.02 [#6]-[#6]-[#6](-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](=[#8])-[#8])-[#6]-[#6]:1:[#6]:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)=[#8])-[#6]-[#8])=[#8])-[#6]-[#6]-[#6])=[#8])-[#6])=[#8])-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6]-[#7])=[#8])-[#6]-[#6])=[#8])-[#6]-[#6])=[#8])-[#6]-[#6](=[#8])-[#8])=[#8])-[#6](-[#6]-[#6])-[#6])=[#8])-[#6](-[#6]-[#6])-[#6])=[#8])-[#6]-[#6]-[#6])=[#8])-[#6]-[#6]-[#6]-[#6]-[#7])=[#8])-[#6] # query=CHEMBL18378 num hits=2 minimum score=0.99 # Using CHEMBL18378 CHEMBL18472 331 . 1 29 34 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#8]-[#6])-[#6]-1-2-[#8]-[#6]-[#6]-1-1-[#6]-3-[#6]-[#8]-[#6](-[#6]-1-3)-[#6]:1:[#6]-2:[#6]:[#6](:[#6](:[#6]:1)-[#8]-[#6])-[#8]-[#6] # query=CHEMBL1888159 num hits=2 minimum score=0.97 # Using CHEMBL1888159 CHEMBL1361723 332 . 1 29 32 0.00 [#6]:1:[#6]:[#8]:[#6](:[#6]:1)-[#6](-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=[#8])-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL1080788 num hits=2 minimum score=0.92 # Using CHEMBL1080788 CHEMBL1078312 333 . 1 18 19 0.00 [#8]=[#6](-[#6]:1:[#6](:[#6](:[#6]:[#6]:[#6]:1)-[Cl])-[Cl])-[#7](-[#6]-1-[#6]-[#6]-[#7]-[#6]-1)-[#6]-[#6] # query=CHEMBL269631 num hits=2 minimum score=0.97 # Using CHEMBL269631 CHEMBL280022 334 . 1 19 21 0.08 [#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6](-[#6]-2=[#7]-[#6]-[#6]-[#7]-2):[#6]:1 # query=CHEMBL428240 num hits=2 minimum score=0.93 # Using CHEMBL428240 CHEMBL439679 335 . 1 26 28 0.00 [#6]-[#8]-[#6]:1:[#6](:[#6](:[#6]:[#6](:[#6]:1)-[#6]-1-[#6]:2:[#6](-[#8]-[#6](=[#6]-1-[#6]#[#7])-[#7]):[#6](:[#6](:[#6]:[#6]:2)-[#7])-[#6])-[Br])-[#8]-[#6] # query=CHEMBL1645351 num hits=2 minimum score=1.00 # Using CHEMBL1645351 CHEMBL1771388 336 . 1 29 32 0.00 [#6]-[#7](-[#6]-[#6]:1:[#6]:[#6]:[#6]:2:[#7]:[#6]:3:[#16]:[#6](:[#6]:[#7]:3:[#6]:2:[#6]:1)-[#6](-[#7](-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#6])=[#8])-[#6]-[#6]-[#8]-[#6] # query=CHEMBL1420825 num hits=2 minimum score=0.99 # Using CHEMBL1420825 CHEMBL1460431 337 . 1 22 22 0.00 [#6]-[#6]-[#6]-[#6](-[#6]-[#6]-[#6](=[#8])-[#7]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[#8])-[#7](=[#8])-[#8])-[#6](=[#8])-[#8] # query=CHEMBL56708 num hits=2 minimum score=1.00 # Using CHEMBL55367 CHEMBL56708 338 . 1 26 27 0.00 [#6]=[#6]-[#6]-[#6](-[#6]-[#6]-[#6](=[#6]-[#6]=[#6]-[#6]-[#6]-[#6]=[#6]-[#6]-1-[#6]-[#16]-[#6](=[#7]-1)-[#6]-1-[#6]-[#6]-1-[#6])-[#6])-[#8]-[#6] # query=CHEMBL1082588 num hits=2 minimum score=1.00 # Using CHEMBL1082588 CHEMBL1083241 339 . 1 59 59 0.01 [#6]-[#6]-[#6](-[#6](-[#7]-[#6](=[#8])-[#6](-[#7]-[#6](-[#6]=[#6]-[#6](=[#8])-[#7]-[#6]-[#6](=[#8])-[#7]-[#6]-[#6](=[#8])-[#7]-[#6](-[#6](=[#8])-[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])-[#6]-[#6]-[#6](=[#8])-[#7])-[#6](=[#8])-[#7]-[#6](-[#6](=[#8])-[#7]-[#6](-[#6](=[#8])-[#7])-[#6](-[#6])-[#6])-[#6]-[#6](-[#6])-[#6])-[#6] # query=CHEMBL1418786 num hits=2 minimum score=0.83 # Using CHEMBL1418786 CHEMBL1322220 340 . 1 15 16 0.00 [#7]#[#6]-[#6]:1:[#6]:[#6]-2:[#6](-[#6]-[#6]-[#6]-2):[#7]:[#6]:1-[#16]-[#6]-[#6]-[#6] # query=CHEMBL597415 num hits=2 minimum score=0.98 # Using CHEMBL597415 CHEMBL598439 341 . 1 24 27 0.00 [#7]-[#6]-1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]:1:[#7]:[#6]:[#7]:[#6]:2:[#7]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[Cl] # query=CHEMBL75167 num hits=2 minimum score=0.95 # Using CHEMBL75167 CHEMBL73912 342 . 1 24 26 9.56 [#6]-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](-[Cl]):[#6]:[#6]:1-[#6]:1:[#6]:[#6](-[#7]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#7]:[#6](:[#7]:1)-[#7] # query=CHEMBL241750 num hits=2 minimum score=1.00 # Using CHEMBL241750 CHEMBL475740 343 . 1 29 32 0.00 [#6]-[#16]-[#6]:1:[#7]:[#6]:2:[#7](:[#7]:[#6]:[#6]:2:[#6](:[#7]:1)-[#7]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6](-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[F])-[Cl] # query=CHEMBL404603 num hits=2 minimum score=1.00 # Using CHEMBL404603 CHEMBL407578 344 . 1 24 26 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6](:[#6](:[#6](:[#6]:1)-[#8]-[#6])-[#6](-[#6]=[#6]-[#6]:1:[#6]:[#6]:[#6]-2:[#6](-[#8]-[#6]-[#8]-2):[#6]:1)=[#8])-[#8] # query=CHEMBL1702554 num hits=2 minimum score=0.95 # Using CHEMBL1702554 CHEMBL1887969 345 . 1 20 23 0.00 [Cl]-[#6]:1:[#6]:[#6]-2:[#6](-[#6]-3-[#6]-[#6]-2-[#7](-[#6]-[#6]-3)-[#6]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:1 # query=CHEMBL118153 num hits=2 minimum score=0.91 # Using CHEMBL118153 CHEMBL409261 346 . 1 23 26 0.00 [#8]=[#6](-[#6]-1-[#7]-[#6]-[#6]:2:[#16]:[#6]:3:[#6]:[#6]:[#6]:[#6]:[#6]:3:[#6]:2-[#6]-1)-[#7]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1822660 num hits=2 minimum score=1.00 # Using CHEMBL1822660 CHEMBL1822657 347 . 1 41 46 0.01 [#6]-[#6]:1:[#7]:[#7]:[#6](:[#6]:1)-[#7]-[#6]:1:[#7]:[#6](:[#7]:[#7]:2:[#6]:[#6]:[#6]:[#6]:1:2)-[#16]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#6](-[#6]-[#7]-1-[#6]-[#6](-[#6](-[#6]-1)-[#8]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[F])-[#8])=[#8] # query=CHEMBL300544 num hits=2 minimum score=0.99 # Using CHEMBL300544 CHEMBL58440 348 . 1 34 37 0.01 [#6]-[#16]-[#6]:1:[#6](:[#6]:[#6]-2:[#6](-[#6]:3:[#6](-[#6]-[#6]-[#6]-2-[#7]-[#6](-[#6]:2:[#6]:[#6]:[#6]:[#6](:[#6]:2)-[#7](=[#8])-[#8])=[#8]):[#6]:[#6](:[#6](:[#6]:3-[#8])-[#8])-[#8]):[#6]:[#6]:1)=[#8] # query=CHEMBL1651417 num hits=2 minimum score=1.00 # Using CHEMBL1651417 CHEMBL1651416 349 . 1 35 39 0.01 [#6]-[#7]-[#6](-[#6]-1-[#6](-[#6]-2(-[#6]:3:[#6](:[#6]:[#6](:[#6]:[#6]:3-[#8]-[#6]-2(-[#6]-1-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[Br])-[#8]-[#6])-[#8]-[#6])-[#8])-[#8])=[#8] # query=CHEMBL1098592 num hits=2 minimum score=0.88 # Using CHEMBL1098592 CHEMBL1094574 350 . 1 17 19 0.03 [Cl]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7]-1-[#6]-[#8]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]-1 ## Total: 350/336.9s (1.0/s) Complete: 342/96.8s (3.5/s) Incomplete: 8/240.1s Fail: 0 Kill: 0 # query=CHEMBL546070 num hits=2 minimum score=0.97 # Using CHEMBL546070 CHEMBL534645 351 . 1 34 35 0.05 [#6]-[#6]-[#6]-[#6]-[#6]-[#7](-[#6]-[#6](-[#7]-[#16](-[#6]:1:[#6]:[#6]:[#6](-[#6](-[#7]-[#6]:2:[#6]:[#6]:[#6](-[#6](-[F])(-[F])-[F]):[#6]:[#6]:2)=[#8]):[#6]:[#6]:1)(=[#8])=[#8])-[#6])-[#6]-[#6] # query=CHEMBL1790844 num hits=2 minimum score=0.97 # Using CHEMBL1790844 CHEMBL326539 352 . 1 41 43 0.01 [#6]-[#6](-[#7]-[#6](-[#6](-[#7]-[#6]-1-[#6](-[#7]-[#6](-[#6](-[#7]-2-[#6]-[#6]-[#6]-[#6]-2-[#6](-[#7]-[#6](-[#6]-[#16]-[#16]-[#6]-1)-[#6](=[#8])-[#8])=[#8])=[#8])-[#6]-[#8])=[#8])=[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8])=[#8] # query=CHEMBL1437642 num hits=2 minimum score=0.97 # Using CHEMBL1437642 CHEMBL1590846 353 . 1 30 34 18.45 [#8]=[#6](-[#7]-1-[#6]-[#6]-[#7](-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]-[#7]:1:[#7]:[#6]:[#6]:2:[#6]:1:[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1:[#8]:[#6]:2=[#8])-[#6] # query=CHEMBL539785 num hits=2 minimum score=0.94 # Using CHEMBL539785 CHEMBL555068 354 . 1 19 22 0.00 [#8]=[#6]-1-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]-[#6]-[#7]-1-[#6]-1-[#6]-[#7]-2-[#6]-[#6]-[#6]-1-[#6]-[#6]-2 # query=CHEMBL561595 num hits=2 minimum score=1.00 # Using CHEMBL561595 CHEMBL564632 355 . 1 31 34 0.00 [#6]-[#6]-[#6]-[#6]-[#8]-[#7]=[#6]-1-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#7](-[#6]-1=[#8])-[#6]-[#6]:1:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7]:1-[#6]-[#6]-[#6]-[#8]-[#6] # query=CHEMBL1346239 num hits=2 minimum score=0.88 # Using CHEMBL1346239 CHEMBL1566675 356 . 1 32 36 0.00 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](-[#6]:1:[#6]:[#6]:2:[#7]:[#6](:[#7]:[#6]:2:[#6]:[#6]:1)-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#6](=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL1863018 num hits=2 minimum score=0.97 # Using CHEMBL1863018 CHEMBL1863280 357 . 1 34 37 0.00 [#6]-[#6]-[#7]:1:[#7]:[#6](:[#6]:[#6]:1-[#6](-[#7]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#7]-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#7]:[#6]:1)-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](-[F])(-[F])-[F])=[#8])-[#6] # query=CHEMBL16419 num hits=2 minimum score=0.77 # Using CHEMBL16419 CHEMBL1210771 358 . 1 11 12 0.00 [#8]=[#6]-1-[#6]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]-[#7]-1 # query=CHEMBL1092461 num hits=2 minimum score=0.98 # Using CHEMBL1092461 CHEMBL271519 359 . 1 24 26 0.00 [#6]-[#6]-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]:1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])-[Cl] # query=CHEMBL369112 num hits=2 minimum score=0.90 # Using CHEMBL369112 CHEMBL359631 360 . 1 31 34 0.06 [#6]:[#6]:[#6]:[#6]:[#6](-[#6]-[#6]-[#7]-[#6]:1:[#7]:[#6]:[#7]:[#6]:2:[#7]:[#6](-[#6]:3:[#6]:[#6]:[#6](:[#7]:[#6]:3)-[#7]-3-[#6]-[#6]-[#8]-[#6]-[#6]-3):[#6]:[#7]:[#6]:1:2):[#6] # query=CHEMBL409689 num hits=2 minimum score=0.94 # Using CHEMBL409689 CHEMBL432591 361 I 1 35 39 30.01 [#7]-[#6]-[#6]-[#6]-[#6]-[#6](-[#5]-1-[#8]-[#6]-2-[#6]-[#6]-3-[#6]-[#6](-[#6]-3(-[#6])-[#6])-[#6]-2(-[#8]-1)-[#6])-[#7]-[#6](-[#6]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])=[#8] # query=CHEMBL1434076 num hits=2 minimum score=0.92 # Using CHEMBL1434076 CHEMBL1593705 362 . 1 22 22 0.10 [#6]-[#6](-[#6](-[#7]-[#6](-[#6]-[#6])-[#6]-[#6])=[#8])-[#16]-[#6]:1:[#7]:[#6](:[#6](:[#6](:[#6]:1-[#6]#[#7])-[#6])-[#6])-[#6] # query=CHEMBL396113 num hits=2 minimum score=0.98 # Using CHEMBL396113 CHEMBL239793 363 . 1 45 50 0.01 [#6]-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6]-[#7]-[#6]:1:[#6]:2:[#6]:[#6]:[#6](:[#6]:[#6]:2:[#7]:[#6]:2:[#6]:[#6](:[#6]:[#6]:[#6]:1:2)-[#7]-[#6](=[#8])-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#7]-[#6](=[#8])-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1 # query=CHEMBL1553880 num hits=2 minimum score=0.99 # Using CHEMBL1553880 CHEMBL1434210 364 . 1 29 32 0.13 [#6]-[#6]:1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[#6])-[#6]-[#7]:1:[#6]:2:[#16]:[#6](:[#6](:[#6]:2:[#6](:[#7](:[#6]:1=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])-[#6]-[#6])-[#6] # query=CHEMBL1450688 num hits=2 minimum score=0.93 # Using CHEMBL1450688 CHEMBL1344495 365 . 1 24 25 0.14 [#6]=[#6]-[#6]-[#6]:1:[#6](:[#6](-[#6]=[#7]-[#7]-[#6](-[#6](-[#7]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6])=[#8]):[#6]:[#6]:[#6]:1)-[#8] # query=CHEMBL1484719 num hits=2 minimum score=0.95 # Using CHEMBL1484719 CHEMBL1575432 366 . 1 22 24 0.42 [#8]=[#6](-[#6]:1:[#6](:[#7](:[#7]:[#6]:1-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6])-[Cl])-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL188233 num hits=2 minimum score=0.85 # Using CHEMBL188233 CHEMBL187442 367 . 1 24 26 4.04 [#6]-[#6]:1:[#7]:[#6](-[#7]-[#6](=[#8])-[#6]:2:[#7]:[#6](:[#6]:[#6]:[#6]:2)-[#6]-[#8]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:[#6]:1 # query=CHEMBL1669371 num hits=2 minimum score=1.00 # Using CHEMBL1669371 CHEMBL1669372 368 . 1 32 35 0.00 [#6]-[#8]-[#7]=[#6]-1-[#6]-[#6](-[#6]-[#7](-[#6]-1)-[#6]:1:[#6](:[#6]:[#6]:2:[#6](:[#6](:[#6]:[#7](:[#6]:2:[#6]:1-[#8]-[#6](-[F])-[F])-[#6]-1-[#6]-[#6]-1)-[#6](=[#8])-[#8])=[#8])-[F])-[#7] # query=CHEMBL1783735 num hits=2 minimum score=0.96 # Using CHEMBL1783735 CHEMBL608393 369 . 1 23 25 0.00 [#6]-[#7]:1:[#6]:[#6]:[#7]:[#6]:1-[#16]-[#6]:1:[#6](:[#6]:[#6](:[#6](:[#6]:1)-[#6](-[#7]-[#6]:1:[#16]:[#6]:[#6]:[#7]:1)=[#8])-[#7])-[F] # query=CHEMBL567177 num hits=2 minimum score=0.81 # Using CHEMBL567177 CHEMBL583708 370 . 1 22 25 0.00 [#6]-[#7](-[#6]-1-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]-[#6]-[#6]-1)-[#6]-1-[#6]-[#6]-[#6]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]-1:2 # query=CHEMBL1760050 num hits=2 minimum score=0.97 # Using CHEMBL1760050 CHEMBL1760052 371 . 1 26 29 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#7]-[#6]:1:[#7]:[#6](:[#6]:[#6]:[#7]:1)-[#7]-[#6]:1:[#6]:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1 # query=CHEMBL259100 num hits=2 minimum score=1.00 # Using CHEMBL500527 CHEMBL1083581 372 . 1 52 52 0.01 [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#7]-[#6](-[#6](-[#6](-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6])-[#8])-[#8])-[#6]-[#8]-[#6]-1-[#8]-[#6](-[#6](-[#6](-[#6]-1-[#8])-[#8])-[#8])-[#6]-[#8])=[#8] # query=CHEMBL1473737 num hits=2 minimum score=0.98 # Using CHEMBL1473737 CHEMBL1473702 373 . 1 26 28 0.04 [#6]-[#6]-[#7]-[#6](-[#6]-[#7]:1:[#6]:[#6](:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#16](-[#6]-[#6]:1:[#6]:[#6]:[#6](-[F]):[#6]:[#6]:1)(=[#8])=[#8])=[#8] # query=CHEMBL1312531 num hits=2 minimum score=0.93 # Using CHEMBL1312531 CHEMBL1414252 374 . 1 28 30 0.00 [#6]:1:[#6]:[#8]:[#6](:[#6]:1)-[#6]-[#7]-[#16](-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]=[#6]-[#6](-[#7]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])(=[#8])=[#8] # query=CHEMBL1338974 num hits=2 minimum score=0.99 # Using CHEMBL1338974 CHEMBL1414854 375 . 1 24 25 0.00 [#6]-[#8]-[#6](=[#8])-[#6]:1:[#6](:[#6](:[#16]:[#6]:1-[#7]-[#6](=[#8])-[#6]-[#16]-[#6]:1:[#7]:[#6](:[#6](:[#7]:[#7]:1)-[#6])-[#8])-[#6])-[#6] ## Total: 375/390.5s (1.0/s) Complete: 366/120.4s (3.0/s) Incomplete: 9/270.1s Fail: 0 Kill: 0 # query=CHEMBL1523079 num hits=2 minimum score=0.89 # Using CHEMBL1523079 CHEMBL1359608 376 . 1 28 30 0.00 [#6]:1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[#6](-[#7]-[#6]-[#6]-[#7]-1-[#6](-[#16]-[#6](-[#6]-1=[#8])=[#6]-[#6]:1:[#6]:[#6]:[#6]:[#7]:[#6]:1)=[#8])=[#8])-[#7](=[#8])-[#8] # query=CHEMBL80020 num hits=2 minimum score=0.98 # Using CHEMBL80020 CHEMBL309473 377 . 1 15 15 0.00 [#6]-[#7]-[#6](-[#6]-[#6]-[#7]:1:[#6]:[#6]:[#6](:[#6](:[#6]:1-[#6])-[#8])=[#8])=[#8] # query=CHEMBL413277 num hits=2 minimum score=1.00 # Using CHEMBL413277 CHEMBL122895 378 . 1 32 36 0.00 [#6]-[#6]-[#8]-[#6]-1-[#7]:2:[#6](-[#6]:3:[#7]:[#6]:4:[#6](:[#6](:[#6]-1:3)-[#6]-[#6]):[#6](:[#6]:[#6]:[#6]:4)-[#8]):[#6]:[#6]-1:[#6](-[#6]-[#8]-[#6](-[#6]-1(-[#6]-[#6])-[#8])=[#8]):[#6]:2=[#8] # query=CHEMBL1582293 num hits=2 minimum score=0.91 # Using CHEMBL1582293 CHEMBL1351052 379 . 1 23 24 1.73 [#6]-[#6](-[#7]-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7]-[#6](-[#6]=[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])=[#8])-[#6] # query=CHEMBL1454694 num hits=2 minimum score=0.82 # Using CHEMBL1454694 CHEMBL1701969 380 . 1 20 22 0.11 [#8]=[#6](-[#7](-[#6]-[#6]-[#6]-[#8])-[#6]-[#6])-[#7]-[#6]-1-2-[#6]-[#6]-3-[#6]-[#6](-[#6]-1)-[#6]-[#6](-[#6]-2)-[#6]-3 # query=CHEMBL437574 num hits=2 minimum score=1.00 # Using CHEMBL437574 CHEMBL391220 381 . 1 40 44 0.01 [#6]-[#7]-1-[#6]-[#6]-[#6]-[#6]-1-[#6]:1:[#6]:[#6]:[#6]:[#7](:[#6]:1)-[#6]-[#6]-[#6]-[#6]#[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6]#[#6]-[#6]-[#6]-[#6]-[#7]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6]-1-[#7](-[#6]-[#6]-[#6]-1)-[#6] # query=CHEMBL218375 num hits=2 minimum score=0.98 # Using CHEMBL218375 CHEMBL218369 382 . 1 35 38 0.00 [#6]-[#6]-[#8]-[#6](=[#8])-[#7]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#7]-[#16](-[#6]:1:[#6]:[#6]:[#6](:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#7]-[#6](=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6])(=[#8])=[#8] # query=CHEMBL573767 num hits=2 minimum score=0.94 # Using CHEMBL573767 CHEMBL573821 383 . 1 42 47 0.01 [#7]#[#6]-[#6]:1:[#6](:[#7]:[#6](:[#6]:[#6]:1-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#6]:1:[#7]:[#6](:[#7]:[#6](:[#7]:1)-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7] # query=CHEMBL1400132 num hits=2 minimum score=0.94 # Using CHEMBL1400132 CHEMBL1531258 384 . 1 19 20 0.00 [#6]-[#8]-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#6]=[#6]-[#6](-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[Cl])=[#8] # query=CHEMBL220914 num hits=2 minimum score=0.98 # Using CHEMBL220914 CHEMBL221910 385 . 1 23 27 0.00 [#8]=[#6](-[#7]-1-[#6]-[#6]-[#6]-2(-[#8]-[#6]-3(-[#6]-4-[#6]-[#6]-5-[#6]-[#6](-[#6]-[#6]-3-[#6]-5)-[#6]-4)-[#8]-[#8]-2)-[#6]-[#6]-1)-[#6]-[#8] # query=CHEMBL130791 num hits=2 minimum score=1.00 # Using CHEMBL42740 CHEMBL130791 386 . 1 36 37 4.35 [#6]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6]-[#6](-[#7]-[#6]-[#6]=[#8])=[#8])=[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])-[#7]-[#6](-[#6](-[#6]-[#6]:1:[#6]:[#6]:[#6](-[#8]):[#6]:[#6]:1)-[#7])=[#8] # query=CHEMBL529457 num hits=2 minimum score=0.96 # Using CHEMBL529457 CHEMBL545860 387 . 1 24 27 5.57 [F]-[#6](-[#6]:1:[#6]:[#6]:2:[#6](:[#7]:[#6](-[#6]:3:[#6]:[#6]:[#6](:[#16]:3)-[#6]:3:[#6]:[#6]:[#6]:[#6]:[#6]:3):[#7]:2):[#6]:[#6]:1)(-[F])-[F] # query=CHEMBL1812692 num hits=2 minimum score=0.92 # Using CHEMBL1812692 CHEMBL258476 388 . 1 30 33 0.00 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-1-[#7]-[#6](-[#8]-[#6]-1-[#6]-[#8]-[#6](-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])=[#8] # query=CHEMBL1405811 num hits=2 minimum score=0.87 # Using CHEMBL1405811 CHEMBL1413891 389 . 1 22 24 0.00 [#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#8]-[#6]-[#15](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL1350360 num hits=2 minimum score=0.96 # Using CHEMBL1350360 CHEMBL1410547 390 . 1 21 22 0.00 [#6]-[#6]-[#8]-[#6](-[#6]-1=[#6](-[#6](-[#7]=[#6]-1-[#6])=[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#8]-[#6])-[#8])=[#8] # query=CHEMBL409038 num hits=2 minimum score=0.78 # Using CHEMBL409038 CHEMBL561916 391 . 1 20 22 0.00 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]:1:[#8]:[#7]:[#6]:2:[#6]:[#6]:[#6](:[#6]:[#6]:1:2)-[#6](:[#7]):[#6]:[#6]:[#7] # query=CHEMBL250619 num hits=2 minimum score=0.99 # Using CHEMBL250619 CHEMBL248622 392 . 1 28 30 0.00 [#6]=[#6]-1-[#6]-[#6]-[#6]-2-[#6](-[#6](-[#6]-[#6]-[#6]-2(-[#6]-1-[#6]-[#6](-[#6]-1=[#6]-[#6]-[#8]-[#6]-1=[#8])-[#8]-[#6](=[#8])-[#6])-[#6])-[#8])(-[#6]-[#8])-[#6] # query=CHEMBL439227 num hits=2 minimum score=0.93 # Using CHEMBL439227 CHEMBL254708 393 . 1 38 41 0.17 [#6]-[#6]-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]-[#7]-[#6]:1:[#7]:[#6](:[#7]:[#6](:[#7]:1)-[#7](-[#6]-[#6]-[#6]-[#6])-[#6]-[#6]-[#6])-[#7]-[#6]-1-2-[#6]-[#6]-3-[#6]-[#6](-[#6]-1)-[#6]-[#6](-[#6]-2)-[#6]-3)-[#6]-[#6]-[#6]-[#6] # query=CHEMBL487215 num hits=2 minimum score=1.00 # Using CHEMBL487215 CHEMBL519736 394 . 1 32 36 0.00 [#6]-[#6]-[#8]-[#6]:1:[#6]-2:[#6](-[#6](-[#8]-[#6]-2)=[#8]):[#6](:[#6]:2:[#6]:[#6]-3:[#6](-[#8]-[#6]-[#8]-3):[#6]:[#6]:1:2)-[#6]:1:[#6]:[#6](:[#6](:[#6](:[#6]:1)-[#8]-[#6])-[#8]-[#6])-[#8]-[#6] # query=CHEMBL1490328 num hits=2 minimum score=0.93 # Using CHEMBL1490328 CHEMBL1742157 395 . 1 17 18 0.04 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6](-[#7]-[#6]:1:[#6]:[#6](:[#8]:[#7]:1)-[#6])=[#8] # query=CHEMBL1576880 num hits=2 minimum score=0.85 # Using CHEMBL1576880 CHEMBL22005 396 . 1 16 17 0.32 [#6]-[#6]-[#6](-[#6]-1-[#7](-[#6]-[#6]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]-1:2)-[#6])-[#6]-[#6] # query=CHEMBL92392 num hits=2 minimum score=0.91 # Using CHEMBL92392 CHEMBL319953 397 . 1 13 14 0.00 [#6]-[#7]:1:[#7]:[#6](:[#7](:[#6]:1=[#8])-[#6])-[#6]:1:[#16]:[#6]:[#6]:[#6]:1 # query=CHEMBL271948 num hits=2 minimum score=0.91 # Using CHEMBL271948 CHEMBL271947 398 I 1 28 30 30.00 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](-[#16](-[#7]-[#6]:2:[#6]:[#6](-[#7]-3-[#6]-[#6](-[#7]-[#6](-[#6]-3)-[#6])-[#6]):[#6]:[#6]:[#6]:2-[#8]-[#6])(=[#8])=[#8]):[#6]:[#6]:1 # query=CHEMBL341314 num hits=2 minimum score=0.98 # Using CHEMBL341314 CHEMBL336978 399 . 1 39 41 0.01 [#6]-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6]:1:[#8]:[#7]:[#6](:[#7]:1)-[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[Cl])-[#6]-[#6]-[#6](=[#8])-[#7])=[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#15](=[#8])(-[#8])-[#8])=[#8] # query=CHEMBL1669411 num hits=2 minimum score=0.98 # Using CHEMBL1669411 CHEMBL1669408 400 . 1 23 25 1.17 [#6]-[#6](-[#6]:1:[#6]:[#7]:[#6]:[#6]:[#7]:1)-[#6]-1=[#6](-[#6]-[#6]-[#7](-[#6]-[#6])-[#6])-[#6]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2-1 ## Total: 400/434.0s (0.9/s) Complete: 390/133.9s (2.9/s) Incomplete: 10/300.1s Fail: 0 Kill: 0 # query=CHEMBL471039 num hits=2 minimum score=0.95 # Using CHEMBL471039 CHEMBL514312 401 . 1 33 36 0.00 [#7]=[#6](-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](=[#8])-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6](=[#8])-[#7]-[#6]:1:[#7]:[#6]:[#6](:[#6]:[#6]:1)-[Cl])-[#7]-1-[#6]-[#6]-[#8]-[#6]-[#6]-1 # query=CHEMBL1184499 num hits=2 minimum score=0.99 # Using CHEMBL1184499 CHEMBL352535 402 . 1 21 22 0.00 [#6]-[#6]:1:[#6]:[#6](:[#7](:[#6](:[#6]:1)-[#6])-[#6]-[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](=[#8])(=[#8])-[#7])-[#6] # query=CHEMBL488270 num hits=2 minimum score=1.00 # Using CHEMBL488270 CHEMBL447317 403 . 1 33 38 0.00 [#6]-[#7]-[#6](-[#16]-[#6]-[#6]-[#6]-[#7]-1-[#6](-[#6]-2=[#6](-[#6]-1=[#8])-[#7]-1-[#6](-[#6]:3:[#6]:[#6]:[#6]:[#6]:4:[#6]:[#6]:[#7]-2:[#6]:3:4)-[#6]-[#6]:2:[#6]-1:[#6]:[#6]:[#6]:[#6]:2)=[#8])=[#7] # query=CHEMBL1328212 num hits=2 minimum score=0.99 # Using CHEMBL1328212 CHEMBL1547357 404 . 1 33 35 0.00 [#6]-[#6]-[#7](-[#6]:1:[#6](:[#7](:[#6](:[#7]:[#6]:1=[#8])=[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7])-[#6](=[#8])-[#6]-[#8]-[#6](=[#8])-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]=[#8] # query=CHEMBL165799 num hits=2 minimum score=0.90 # Using CHEMBL165799 CHEMBL165548 405 . 1 15 15 0.00 [#6]-[#8]-[#6]:1:[#7]:[#6](:[#6](:[#6](:[#7]:1)-[#6](-[Br])-[Br])-[#7](-[#8])=[#8])-[#7] # query=CHEMBL415027 num hits=2 minimum score=1.00 # Using CHEMBL415027 CHEMBL1615568 406 . 1 38 42 0.01 [#6]-[#7]:1:[#6]:[#6]:[#6]:2:[#16]:[#6](:[#7]:[#6]:2:[#6]:1)-[#16]-[#6]-1=[#6](-[#7]-2-[#6](-[#6](-[#6]-2-[#6]-[#6]-1)-[#7]-[#6](=[#8])-[#6](-[#6]:1:[#6]:[#16]:[#6](:[#7]:1)-[#7])=[#7]-[#8]-[#6]-[#6]-[F])=[#8])-[#6](=[#8])-[#8] # query=CHEMBL340548 num hits=2 minimum score=0.93 # Using CHEMBL340548 CHEMBL341008 407 . 1 24 27 0.01 [#6]-[#7]-1-[#6]-[#6]-2(-[#6]-[#6]-[#7](-[#6]-[#6]-2)-[#6]-[#6]-[#6]:2:[#6]:[#7]:[#6]:3:[#6]:[#6]:[#6](:[#6]:[#6]:2:3)-[F])-[#8]-[#6]-1=[#8] # query=CHEMBL1410918 num hits=2 minimum score=0.89 # Using CHEMBL1410918 CHEMBL1598421 408 . 1 22 24 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#6]-[#6](-[#7]-[#6]:1:[#6]:2:[#6](:[#6]:[#6]:[#6]:1):[#6]:[#6]:[#6]:[#6]:2)=[#8] # query=CHEMBL281826 num hits=2 minimum score=0.96 # Using CHEMBL281826 CHEMBL20460 409 . 1 25 27 0.00 [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]:1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#6](-[#7]-[#6]:1:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#16]:1)=[#8] # query=CHEMBL1492152 num hits=2 minimum score=0.89 # Using CHEMBL1492152 CHEMBL1598117 410 . 1 24 25 0.59 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](-[#6]:2:[#6]:[#16]:[#6](-[#7]-[#6](-[#6]-[#16]-[#6](:[#7]:[#7]):[#7])=[#8]):[#7]:2):[#6]:[#6]:1-[#8]-[#6] # query=CHEMBL1411084 num hits=2 minimum score=0.96 # Using CHEMBL1411084 CHEMBL1487551 411 . 1 18 19 0.00 [#6]-[#6]-[#16]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6](-[#7]-[#6]:1:[#6]:[#6](:[#8]:[#7]:1)-[#6])=[#8] # query=CHEMBL1554124 num hits=2 minimum score=0.98 # Using CHEMBL1554124 CHEMBL1727186 412 . 1 29 31 0.00 [#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#8]-[#6]-[#6]-[#6](-[#8]-[#6]-[#6](=[#8])-[#7]-1-[#6](-[#6](-[#7]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]-1:2)=[#8])(-[#6])-[#6])=[#8] # query=CHEMBL11350 num hits=2 minimum score=0.84 # Using CHEMBL11350 CHEMBL510429 413 . 1 11 11 0.12 [#6]-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]=[#8] # query=CHEMBL1323743 num hits=2 minimum score=0.90 # Using CHEMBL1323743 CHEMBL1607197 414 . 1 22 24 0.00 [#6]-[#8]-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6](-[#6]-[#6]-1-[#6]-[#8]-[#6]:2:[#6](-[#8]-1):[#6]:[#6]:[#6]:[#6]:2)=[#8] # query=CHEMBL1080315 num hits=2 minimum score=0.96 # Using CHEMBL1080315 CHEMBL1080885 415 . 1 22 24 0.00 [#6]-[#6](-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](=[#8])(=[#8])-[#7]-1-[#6]-2-[#6]-[#6]-[#6]-1-[#6]-[#6](-[#6]-2)-[#8])(-[#6])-[#6] # query=CHEMBL1335935 num hits=2 minimum score=0.98 # Using CHEMBL1335935 CHEMBL1511708 416 . 1 33 36 0.28 [#6]-[#8]-[#6]:1:[#6]:[#6](:[#6](-[#16](-[#7]-[#6]-[#6])(=[#8])=[#8]):[#6]:[#6]:1-[#8]-[#6])-[#6]-[#6]-[#7]-1-[#6](-[#6]:2:[#6]:[#6]:[#6]:[#6]:3:[#6]:[#6]:[#6]:[#6](-[#6]-1=[#8]):[#6]:2:3)=[#8] # query=CHEMBL1712307 num hits=2 minimum score=0.93 # Using CHEMBL1712307 CHEMBL1552700 417 . 1 28 29 0.00 [#6]-[#6]-[#6]-[#6]-[#7]-[#6](-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#8]-[#7]-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[F])(-[F])-[F])-[#6]-[#6])=[#8] # query=CHEMBL1865161 num hits=2 minimum score=0.97 # Using CHEMBL1865161 CHEMBL1406902 418 . 1 28 29 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6](:[#7]:[#6](:[#7]:1)-[#8]-[#6])-[#7]-[#16](-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#6](-[#6]=[#6]-[#6](=[#8])-[#8])=[#8])(=[#8])=[#8] # query=CHEMBL185430 num hits=2 minimum score=0.96 # Using CHEMBL185430 CHEMBL187539 419 . 1 40 44 0.01 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#8]-[#6])-[#7](-[#6](=[#8])-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[Cl])-[#6]-[#6]:1:[#7]:[#6]:2:[#6](:[#6]:[#6]:[#6]:[#6]:2):[#6](:[#7]:1-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6])=[#8] # query=CHEMBL1609828 num hits=2 minimum score=0.97 # Using CHEMBL1609828 CHEMBL1720307 420 . 1 24 26 0.00 [#6]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#7]-[#6]:1:[#16]:[#6]:[#6](:[#6]:1-[#6](-[#8])=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL552660 num hits=2 minimum score=0.89 # Using CHEMBL552660 CHEMBL539775 421 . 1 17 18 0.08 [#6]-[#6]-[#8]-[#6]=[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL482960 num hits=2 minimum score=0.71 # Using CHEMBL482960 CHEMBL483345 422 . 1 21 22 0.17 [#6]-[#6]-[#6](-[#6]-[#6]-1-[#6]-[#6]-1)(-[#6]-[#7]-[#6](-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[Cl])-[Cl])=[#8])-[#6]-[#6] # query=CHEMBL1601598 num hits=2 minimum score=0.96 # Using CHEMBL1601598 CHEMBL1608875 423 . 1 19 20 0.00 [#6]-[#6]-[#6]-[#6]:1:[#6]:[#6](:[#7]:[#8]:1)-[#6](-[#7]-[#6]:1:[#6](:[#6](:[#6]:[#6]:[#6]:1)-[Cl])-[#6])=[#8] # query=CHEMBL1426972 num hits=2 minimum score=0.91 # Using CHEMBL1426972 CHEMBL1365834 424 . 1 24 27 0.00 [#8]=[#6](-[#6]:1:[#16]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1-[Cl])-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]:1:[#7]:[#6]:[#6]:[#6]:[#7]:1 # query=CHEMBL402652 num hits=2 minimum score=0.99 # Using CHEMBL402652 CHEMBL406047 425 . 1 43 47 0.01 [#6]=[#6]-[#6]-1-[#6]-[#6]-1(-[#6](=[#8])-[#8])-[#7]-[#6](-[#6]-1-[#6]-[#6](-[#6]-[#7]-1-[#6](=[#8])-[#6](-[#6](-[#6])(-[#6])-[#6])-[#7]-[#6](=[#8])-[#8]-[#6]-1-[#6]-[#6]-[#6]-[#6]-1)-[#7]:1:[#6]:[#6](:[#7]:[#7]:1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] ## Total: 425/435.3s (1.0/s) Complete: 415/135.2s (3.1/s) Incomplete: 10/300.1s Fail: 0 Kill: 0 # query=CHEMBL1370620 num hits=2 minimum score=0.97 # Using CHEMBL1370620 CHEMBL1300124 426 . 1 22 24 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-1-[#6](-[#6]-[#6]-[#6]-1(-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]#[#7])=[#8] # query=CHEMBL30688 num hits=2 minimum score=0.94 # Using CHEMBL30688 CHEMBL281208 427 . 1 21 23 0.00 [#6]:1:[#6]:[#6](:[#6]:2:[#6]:[#6]:[#6]:[#6](:[#6]:2:[#6]:1)-[#16](=[#8])(=[#8])-[#6]-1-[#16]-[#6](-[#7]-[#6]-1=[#8])=[#8])-[Br] # query=CHEMBL496586 num hits=2 minimum score=0.99 # Using CHEMBL496586 CHEMBL496385 428 . 1 21 23 0.04 [#8]=[#6]:1:[#6]:[#6](:[#6]:2:[#6]:[#6]:[#6]:3-[#8]-[#6](-[#6]-[#6]-[#6])(-[#6]-[#6])-[#6]=[#6]-[#6]:3:[#6]:2:[#8]:1)-[#8] # query=CHEMBL586280 num hits=2 minimum score=0.98 # Using CHEMBL586280 CHEMBL532884 429 . 1 36 40 0.01 [#8]=[#6](-[#7]-1-[#6]-[#6](-[#8]-[#6]-[#6]-1)(-[#6]:1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[Cl])-[Cl])-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1356407 num hits=2 minimum score=0.96 # Using CHEMBL1356407 CHEMBL1469748 430 . 1 21 23 0.00 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]=[#6]-[#6]:1:[#7]:[#6]:2:[#6](:[#6]:[#6]:[#6]:[#6]:2):[#7]:1-[#6]-[#6](-[#6])-[#6] # query=CHEMBL1432328 num hits=2 minimum score=0.87 # Using CHEMBL1432328 CHEMBL1402114 431 . 1 15 15 0.00 [#6]-[#7](-[#16](=[#8])(=[#8])-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#6]=[#8])-[#6] # query=CHEMBL1444766 num hits=2 minimum score=0.97 # Using CHEMBL1444766 CHEMBL1490686 432 . 1 25 27 0.00 [#8]=[#6]-1-[#6]-[#6]-[#7](-[#6]-[#6]-[#7]-1-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8] # query=CHEMBL1651944 num hits=2 minimum score=0.99 # Using CHEMBL1651944 CHEMBL1652007 433 I 1 40 44 30.01 [#7]#[#6]-[#6]-1=[#6](-[#7](-[#6]-2=[#6](-[#6]-1-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[Cl])-[Cl])-[#6](-[#6]-[#6]-[#6]-2)=[#8])-[#6]:1:[#6]:[#6]:[#6](-[#16](=[#8])(=[#8])-[#7]):[#6]:[#6]:1)-[#7]=[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7] # query=CHEMBL323381 num hits=2 minimum score=0.99 # Using CHEMBL323381 CHEMBL325101 434 . 1 36 38 0.01 [#6]-[#8]-[#6](-[#6]-[#7](-[#16](=[#8])(=[#8])-[#6]-[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#16](=[#8])(=[#8])-[#7])-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#6](-[#7])=[#7])=[#8] # query=CHEMBL50772 num hits=2 minimum score=0.99 # Using CHEMBL50772 CHEMBL431355 435 . 1 29 32 0.00 [#6]-[#16]-[#6]:1:[#7](:[#6](:[#7]:[#7]:1)-[#6]-1-[#6]-[#6](-[#6]-[#7]-1-[#16](=[#8])(=[#8])-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6])-[#16])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1489656 num hits=2 minimum score=0.88 # Using CHEMBL1489656 CHEMBL1452276 436 . 1 25 26 0.09 [#6]:[#6]:[#6]:[#6]:[#6]-[#7]-[#6](-[#6](-[#6](-[#6])-[#6])-[#7]-[#16](-[#6]:1:[#6]:[#6]:[#6]:[#6]:2:[#7]:[#16]:[#7]:[#6]:2:1)(=[#8])=[#8])=[#8] # query=CHEMBL1382340 num hits=2 minimum score=0.98 # Using CHEMBL1382340 CHEMBL1454494 437 . 1 26 28 0.00 [#6]-[#6]-[#6](-[#7](-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6])-[#6]-[#6]:1:[#6]:[#6]:2:[#6](:[#6](:[#6]:[#6]:[#6]:2)-[#6]):[#7]:[#6]:1-[#8])=[#8] # query=CHEMBL1410714 num hits=2 minimum score=0.95 # Using CHEMBL1410714 CHEMBL1702168 438 . 1 24 26 6.29 [#6]-[#6]:1:[#8]:[#6](:[#6]:[#6]:1)-[#6]-[#7](-[#6]:1:[#7]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL1458890 num hits=2 minimum score=0.99 # Using CHEMBL1458890 CHEMBL1401466 439 . 1 28 31 0.00 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](-[#6]-1=[#6](-[#6](-[#7](-[#6]-1-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#7]:1)-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#7]:[#6]:1)=[#8])-[#8])=[#8] # query=CHEMBL1719655 num hits=2 minimum score=0.93 # Using CHEMBL1719655 CHEMBL1713954 440 . 1 23 24 0.01 [#6]-[#6](-[#7]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#6](=[#8])-[#6]-[#8]-[#6](=[#8])-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)=[#8] # query=CHEMBL441421 num hits=2 minimum score=0.88 # Using CHEMBL441421 CHEMBL284114 441 . 1 21 22 0.04 [#6]-[#6]-[#7]-[#6](-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#7]-1-[#16](-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(=[#8])=[#8])=[#8] # query=CHEMBL1335223 num hits=2 minimum score=0.71 # Using CHEMBL1335223 CHEMBL1299710 442 . 1 16 17 0.00 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#6](=[#8])-[#6]:1:[#6]:[#7]:[#6](:[#6]:1)-[#6]=[#8] # query=CHEMBL1434829 num hits=2 minimum score=0.99 # Using CHEMBL1434829 CHEMBL1397901 443 . 1 25 28 0.00 [#6]-[#6]-[#6]:1:[#6](:[#16]:[#6]-2:[#6]:1-[#6]-[#6]-[#7](-[#6]-2-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6] # query=CHEMBL218342 num hits=2 minimum score=1.00 # Using CHEMBL217714 CHEMBL218342 444 . 1 56 56 0.01 [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#8]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6])-[#6]-[#7]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-[#6]-[#6]-[#7] # query=CHEMBL469405 num hits=2 minimum score=1.00 # Using CHEMBL469405 CHEMBL511779 445 . 1 19 22 0.00 [#6]-[#6]-1(-[#6]-[#6]-2(-[#6]-[#6](-[#8]-[#6]-3-[#8]-[#6](-[#6]-4-[#6]-2-3-[#6]-1-[#6]-[#6]-4)=[#8])=[#8])-[#6])-[#6] # query=CHEMBL1271003 num hits=2 minimum score=0.92 # Using CHEMBL1271003 CHEMBL1270905 446 . 1 29 30 0.00 [#6]-[#8]-[#6](-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[F])-[#6]-[#6](-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6])-[#6](-[#7]-[#8])=[#8] # query=CHEMBL600410 num hits=2 minimum score=0.97 # Using CHEMBL600410 CHEMBL604751 447 . 1 23 25 0.56 [#8]=[#6](-[#7](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6])-[#6]:1:[#6](:[#8]:[#7]:[#6]:1-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[Cl])-[#6] # query=CHEMBL1427771 num hits=2 minimum score=0.96 # Using CHEMBL1427771 CHEMBL1410180 448 . 1 25 27 0.00 [#6]:1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#7]-[#6](-[#6]-[#7]:1:[#6]:[#7]:[#6]:2:[#6]:[#6](:[#6]:[#6]:[#6]:2:[#6]:1=[#8])-[#7](=[#8])-[#8])=[#8])-[Cl] # query=CHEMBL102648 num hits=2 minimum score=0.87 # Using CHEMBL102648 CHEMBL144697 449 . 1 28 31 0.19 [#6]-[#6]:1:[#7](:[#6]:2:[#6](:[#7]:1):[#6]:[#7]:[#6]:[#6]:2)-[#6]-[#6]-1-[#6]-[#6]-[#7](-[#6](=[#8])-[#6]-[#7]-[#6]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1 # query=CHEMBL120995 num hits=2 minimum score=0.83 # Using CHEMBL120995 CHEMBL78680 450 . 1 19 21 0.04 [#8]-[#6]:1:[#6](:[#6]-2:[#6](-[#6](-[#6]-[#7]-[#6])-[#6]:3:[#6]:[#6]:[#6]:[#6]:[#6]:3-[#6]-2):[#6]:[#6]:1)-[#8] ## Total: 450/472.6s (1.0/s) Complete: 439/142.5s (3.1/s) Incomplete: 11/330.1s Fail: 0 Kill: 0 # query=CHEMBL1212982 num hits=2 minimum score=0.99 # Using CHEMBL1212982 CHEMBL1212987 451 . 1 18 19 0.00 [#6]-[#6]:1:[#6]:[#6](:[#6]:2:[#6](:[#6](:[#16]:[#6]:2:[#7]:1)-[#6](-[#7]-[#6](-[#6])-[#6])=[#8])-[#7])-[#6] # query=CHEMBL1241710 num hits=2 minimum score=0.91 # Using CHEMBL1241710 CHEMBL1241616 452 . 1 30 32 21.68 [#8]=[#6](-[#6](-[#16]-[#6]-[#6]:1:[#6]:[#6]:[#6](-[Br]):[#6]:[#6]:1)=[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]:1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[F])-[F])-[F])-[F])-[F] # query=CHEMBL418546 num hits=2 minimum score=0.94 # Using CHEMBL418546 CHEMBL16994 453 . 1 31 34 0.09 [#8]=[#6]:1:[#7](:[#6]:2:[#6]:[#6](-[Cl]):[#6]:[#6]:[#6]:2:[#16]:1)-[#6]-[#6](-[#7]-1-[#6]-[#6]-[#6](-[#6](=[#8])-[#7]-[#6]-[#6]-[#6]:2:[#7]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)=[#8] # query=CHEMBL483020 num hits=2 minimum score=0.87 # Using CHEMBL483020 CHEMBL483021 454 . 1 23 26 0.00 [#6]-[#6]-1-2-[#6](-[#6]-3(-[#6](-[#6]-[#6]-2)-[#6](-[#6]-[#6]-[#6]-3)(-[#6])-[#6])-[#6]-[#8]-1)-[#6](-[#6]-[#6]:1:[#6]:[#6]:[#8]:[#6]:1)-[#8] # query=CHEMBL1823870 num hits=2 minimum score=0.99 # Using CHEMBL1823870 CHEMBL1823868 455 . 1 77 82 0.01 [#6]-[#6]-[#6]-1-[#7]-[#6](-[#6]-2-[#6]-[#16]-[#6](-[#6](-[#7](-[#6](-[#6]-3-[#6]-[#6]-[#6]-[#7]-3-[#6](-[#6](-[#7](-[#6](-[#6](-[#8]-[#6](-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7](-[#6](-[#6]-3-[#6]-[#16]-[#6]-1=[#7]-3)=[#8])-[#6])-[#6]-[#6](-[#6])-[#6])=[#8])-[#6](-[#6])-[#8])=[#8])-[#6])-[#6])=[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])-[#6])-[#6](-[#6])-[#6])=[#8])=[#8])-[#6])-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#7]-2)=[#8] # query=CHEMBL1490456 num hits=2 minimum score=1.00 # Using CHEMBL1490456 CHEMBL1422448 456 . 1 25 28 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-1-[#6](=[#6](-[#7]=[#6]-2-[#6]-1=[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-2)-[#8])-[#6])-[#6]#[#7] # query=CHEMBL98996 num hits=2 minimum score=0.89 # Using CHEMBL98996 CHEMBL98538 457 . 1 18 20 0.00 [#6]:1:[#6]:[#6](:[#7]:[#6]:[#6]:1)-[#7]-[#6]:1:[#7]:[#6]:[#6](:[#16]:1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1454880 num hits=2 minimum score=0.95 # Using CHEMBL1454880 CHEMBL1514718 458 . 1 33 37 0.14 [#8]=[#6](-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]:1:[#6]:[#6](:[#7]:2:[#6](:[#16]:[#6](:[#7]:2)-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#7]:1)=[#8])-[#7]-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#6] # query=CHEMBL1335071 num hits=2 minimum score=0.70 # Using CHEMBL1335071 CHEMBL1546296 459 . 1 15 15 0.19 [#6]-[#6]-[#7](-[#6]-[#6]-1-[#6](-[#6]=[#6](-[#6]-[#6]-1-[#6])-[#6])-[#6])-[#6]-[#6] # query=CHEMBL365544 num hits=2 minimum score=0.98 # Using CHEMBL365544 CHEMBL194642 460 . 1 31 33 1.06 [#8]=[#6](-[#6]-1(-[#6]-[#6]-[#6]-[#6]-2(-[#6]-1-[#6]-[#6]-[#6]:1:[#6]-2:[#6]:[#6](:[#6]:[#6]:1)-[#8])-[#6])-[#6])-[#7]-[#6]-[#6](-[#6]-[#6]-[#6]-[#6]-[#6])(-[#6]-[#6]-[#6])-[#6] # query=CHEMBL119330 num hits=2 minimum score=0.98 # Using CHEMBL119330 CHEMBL401425 461 . 1 28 31 0.00 [#8]=[#6](-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]:1:[#6]:[#7]:[#6](:[#6]:1-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8] # query=CHEMBL510128 num hits=2 minimum score=0.95 # Using CHEMBL510128 CHEMBL508718 462 . 1 39 41 1.51 [#6]-[#6](-[#8]-[#6](-[#6]-1(-[#6](-[#6]-[#6](-[#6](-[#6]-1-[#6](-[#6]-1-2-[#8]-[#6]-2(-[#6](-[#8]-[#6]-1-[#6]=[#6](-[#6])-[#6])=[#8])-[#6])-[#8]-[#6](=[#8])-[#6])-[#6])-[#8]-[#6](=[#8])-[#6])-[#8]-[#6](=[#8])-[#6])-[#6])-[#6])=[#8] # query=CHEMBL88612 num hits=2 minimum score=0.87 # Using CHEMBL88612 CHEMBL1877619 463 . 1 14 15 0.00 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]=[#6]-[#6]:1:[#7]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL161764 num hits=2 minimum score=0.92 # Using CHEMBL161764 CHEMBL161814 464 . 1 27 28 0.00 [#6]-[#6](-[#6]-[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7](-[#6])-[#6])-[#7]-[#6]-[#6](-[#6]:1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#6](=[#8])-[#7])-[#8] # query=CHEMBL1503746 num hits=2 minimum score=0.88 # Using CHEMBL1503746 CHEMBL1319935 465 . 1 32 34 0.00 [#6]-[#6]-[#7](-[#16](=[#8])(=[#8])-[#6]:1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#7]-1-[#6]-[#6]-[#8]-[#6]-[#6]-1)-[#7]-[#16](=[#8])(=[#8])-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#6]-[#6] # query=CHEMBL153131 num hits=2 minimum score=0.72 # Using CHEMBL153131 CHEMBL150429 466 . 1 10 10 0.05 [#6]-[#6]-[#6]-[#6](-[#6]:1:[#7]:[#6]:[#7]:[#7]:1)-[#8] # query=CHEMBL1415446 num hits=2 minimum score=0.99 # Using CHEMBL1415446 CHEMBL1505101 467 . 1 32 36 0.00 [#6]-[#6]-[#7]:1:[#6]:[#7]:[#6]:2:[#7](:[#6](:[#7](:[#6](:[#6]:1:2)=[#8])-[#6]-[#6](-[#7]-1-[#6]-[#6]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]-1:2)=[#8])=[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL128519 num hits=2 minimum score=0.94 # Using CHEMBL128519 CHEMBL132381 468 . 1 26 27 0.16 [#6]-[#6](=[#6](-[#7]-1-[#6](-[#6](-[Cl])-[#6]-1-[#16](=[#8])=[#8])=[#8])-[#6](-[#6](-[#6])(-[#6])-[#6])=[#8])-[#6]-[#16]-[#6]:1:[#7]:[#7]:[#7]:[#7]:1-[#6] # query=CHEMBL72135 num hits=2 minimum score=0.94 # Using CHEMBL72135 CHEMBL1602966 469 . 1 16 18 0.00 [#8]=[#6]-1-[#7]-[#6]:2:[#6](-[#7]-[#6]:3:[#7]:[#6]:[#6]:[#6]:[#6]-1:3):[#6]:[#6]:[#6]:[#6]:2 # query=CHEMBL1321856 num hits=2 minimum score=0.86 # Using CHEMBL1321856 CHEMBL1391639 470 . 1 23 25 9.80 [#8]=[#6](-[#6]-1-[#6]-[#6](-[#6](:[#6]):[#6])=[#7]-[#8]-1)-[#7]-[#6]:1:[#6]:[#6](:[#7]:[#7]:1-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6] # query=CHEMBL295556 num hits=2 minimum score=0.98 # Using CHEMBL295556 CHEMBL298278 471 . 1 33 36 0.00 [#6]-[#6]:1:[#6]:[#6](:[#6]:[#6](:[#6]:1)-[#6]:1:[#6](:[#7]:[#6]:2:[#6](:[#6]:[#6](:[#6](:[#6]:2)-[Cl])-[#7](-[#8])=[#8]):[#6]:1-[#8]-[#6]-[#6]-[#6]-1-[#7]-[#6]-[#6]-[#6]-[#6]-1)-[#8])-[#6]-[#6] # query=CHEMBL1379720 num hits=2 minimum score=0.99 # Using CHEMBL1379720 CHEMBL1869004 472 . 1 24 26 0.00 [#6]-[#6]:1:[#6]:[#6]:[#6]:2:[#8]:[#6](:[#6]:3:[#6]:[#7]:[#7](:[#6]:3:[#6]:2:[#6]:1)-[#6]-[#6](-[#7]-[#6]-[#6]-[#7](-[#6])-[#6])=[#8])=[#8] # query=CHEMBL1416452 num hits=2 minimum score=0.93 # Using CHEMBL1416452 CHEMBL1524577 473 . 1 22 24 0.00 [#6]-[#16](=[#8])(=[#8])-[#7]-1-[#6]-[#6]-[#6]-2(-[#6]-[#6]-1)-[#6]-[#6]-[#6]-[#7](-[#6]-2)-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL395716 num hits=2 minimum score=1.00 # Using CHEMBL395716 CHEMBL243469 474 . 1 33 37 0.00 [#6]-[#8]-[#6]-[#6]:1:[#6]:[#6]:[#16]:[#6]:1-[#6]=[#6]-1-[#8]-[#6]:2:[#6]:[#6]:[#6](:[#6](:[#6]:2-[#6]:2:[#6]-1:[#6]-1:[#6](-[#7]-[#6](-[#6]=[#6]-1-[#6])(-[#6])-[#6]):[#6]:[#6]:2)-[#8]-[#6])-[#8] # query=CHEMBL1760616 num hits=2 minimum score=0.83 # Using CHEMBL1760616 CHEMBL1760618 475 . 1 26 28 0.00 [#6]-[#7]-[#6](=[#8])-[#6]:1:[#7]:[#6]:[#6]:2:[#6]:[#6](:[#6]:[#6]:[#6]:2:[#6]:1)-[#6]-[#6]-[#7]-[#6](=[#8])-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ## Total: 475/507.4s (0.9/s) Complete: 464/177.2s (2.6/s) Incomplete: 11/330.1s Fail: 0 Kill: 0 # query=CHEMBL66794 num hits=2 minimum score=0.97 # Using CHEMBL66794 CHEMBL1431187 476 . 1 18 18 0.00 [#6]-[#6]-[#8]-[#6](=[#8])-[#6]:1:[#6](:[#6](:[#7](:[#6]:1-[#6])-[#6])-[#6](=[#8])-[#8]-[#6]-[#6])-[#6] # query=CHEMBL430191 num hits=2 minimum score=0.94 # Using CHEMBL430191 CHEMBL243854 477 . 1 26 28 0.00 [#6]-[#7](-[#6]-[#6]-[#7]-1-[#6](-[#6]:2:[#6]:[#6]:[#6]:[#6]:3:[#6]:[#6](:[#6]:[#6](-[#6]-1=[#8]):[#6]:2:3)-[#7]-[#6](-[#6]-[#6]-[#6])=[#8])=[#8])-[#6] # query=CHEMBL1800145 num hits=2 minimum score=0.99 # Using CHEMBL1800145 CHEMBL1090000 478 . 1 64 65 0.01 [#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#7]-[#6](-[#6](=[#8])-[#7]-[#6](-[#6](=[#8])-[#7]-[#6](-[#6]-[#6]-[#6](-[#6])-[#6])-[#6](=[#8])-[#7])-[#6]-[#7])-[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8])-[#7]-[#6](=[#8])-[#6](-[#7]-[#6](=[#8])-[#6]-1-[#7](-[#6]-[#6]-[#6]-1)-[#6](=[#8])-[#6](-[#6]-[#6]-[#6]-[#7]-[#6](=[#7])-[#7])-[#7])-[#6]-[#6]-[#6]-[#7]-[#6](=[#7])-[#7] # query=CHEMBL1505635 num hits=2 minimum score=0.95 # Using CHEMBL1505635 CHEMBL1877771 479 . 1 24 26 11.74 [#8]=[#6](-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#16]-[#6]-[#6]:1:[#7]:[#6]:2:[#16]:[#6](:[#6](:[#6]:2:[#6](:[#7]:1)-[#8])-[#6])-[#6] # query=CHEMBL45664 num hits=2 minimum score=0.96 # Using CHEMBL45664 CHEMBL47911 480 . 1 31 33 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#6]=[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#6](-[#7]-[#6]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])-[#8]-[#6])-[#8]-[#6] # query=CHEMBL56073 num hits=2 minimum score=0.95 # Using CHEMBL56073 CHEMBL55464 481 . 1 23 23 0.00 [#8]-[#6](-[#15](=[#8])(-[#8])-[#8])(-[#15](=[#8])(-[#8])-[#8])-[#6]-[#6]-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL516778 num hits=2 minimum score=0.97 # Using CHEMBL516778 CHEMBL1475165 482 . 1 28 31 0.07 [#8]=[#16](-[#6]:1:[#6]:[#6](-[#6]:2:[#7]:[#7]:[#6]:3:[#7]:2:[#7]:[#6](:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:3:2)-[#6]):[#6]:[#6]:[#6]:1-[#6])(-[#7](-[#6]-[#6])-[#6])=[#8] # query=CHEMBL210068 num hits=2 minimum score=0.96 # Using CHEMBL210068 CHEMBL377879 483 . 1 26 28 0.00 [#6]-[#6]:1:[#7](:[#6](:[#6]:[#6]:1-[#6]-[#7](-[#6]-[#6])-[#6]-[#6])-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#6])-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[F] # query=CHEMBL258134 num hits=2 minimum score=0.98 # Using CHEMBL258134 CHEMBL256239 484 . 1 36 39 0.00 [#6]-[#7]:1:[#7]:[#6]:[#6](:[#6](:[#6]:1=[#8])-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#6](-[#6](=[#8])-[#8])-[#7]-[#6](=[#8])-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1-[Cl])-[Cl])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL395255 num hits=2 minimum score=0.99 # Using CHEMBL395255 CHEMBL243234 485 . 1 20 22 0.00 [#6]-[#7]:1:[#6]:2:[#16]:[#6]:[#6](:[#6]:2:[#6](:[#6](:[#6]:1=[#8])-[#6]#[#7])-[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL302982 num hits=2 minimum score=0.93 # Using CHEMBL302982 CHEMBL67579 486 . 1 17 18 0.34 [#6]-[#6]:1:[#6]:2:[#7]:[#6](-[#6]-[#6](:[#6]:[#6]:[#6]):[#6]):[#7]:[#6]:2:[#6](-[#8]):[#6]:[#6]:1 # query=CHEMBL375134 num hits=2 minimum score=0.92 # Using CHEMBL375134 CHEMBL144769 487 I 1 36 35 30.01 [#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#7]-[#6](-[#6](=[#8])-[#7])-[#6]-[#6]-[#6])-[#7]-[#6](=[#8])-[#6](-[#7]-[#6](=[#8])-[#6](-[#7]-[#6](=[#8])-[#6](-[#7]-[#6](=[#8])-[#6](-[#6])-[#7])-[#6]-[#6])-[#6])-[#6] # query=CHEMBL1437760 num hits=2 minimum score=0.99 # Using CHEMBL1437760 CHEMBL1728650 488 . 1 31 33 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#8]-[#6])-[#7]-[#6](=[#8])-[#6]-[#6](-[#16](=[#8])(=[#8])-[#6]:1:[#6](:[#6]:[#6]-2:[#6](-[#8]-[#6]-[#6](-[#7]-2)=[#8]):[#6]:1)-[#6])-[#6] # query=CHEMBL1160431 num hits=2 minimum score=0.97 # Using CHEMBL1160431 CHEMBL1160430 489 . 1 50 53 0.01 [#6]-[#6](-[#6](=[#8])-[#7]-[#6](-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](-[#7])=[#7])-[#15](-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])-[#7]-[#6](=[#8])-[#6](-[#7]-[#6](=[#8])-[#8]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6](=[#8])-[#8] # query=CHEMBL87939 num hits=2 minimum score=0.93 # Using CHEMBL87939 CHEMBL314803 490 . 1 14 15 0.00 [#7]-[#16](-[#6]:1:[#6]:[#6]:2:[#6]:[#6]:[#6](:[#6]:[#6]:2:[#16]:1)-[#8])(=[#8])=[#8] # query=CHEMBL175818 num hits=2 minimum score=0.97 # Using CHEMBL175818 CHEMBL175298 491 . 1 29 33 0.00 [#7]-[#6]:1:[#7]:[#6](:[#7]:[#6]:2:[#7]:[#6](:[#7]:[#7]:1:2)-[#6]:1:[#6]:[#6]:[#6]:[#8]:1)-[#7]-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#7]-1-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL118731 num hits=2 minimum score=0.89 # Using CHEMBL118731 CHEMBL119994 492 . 1 23 25 5.68 [#6]-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](-[#6]:2:[#16]:[#6]:[#6](:[#7]:2)-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:1-[#8]-[#6]-[#6] # query=CHEMBL1393050 num hits=2 minimum score=0.97 # Using CHEMBL1393050 CHEMBL383200 493 . 1 26 29 0.00 [#8]=[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]:1:[#6]:[#7](:[#7]:[#6]:1-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL303467 num hits=2 minimum score=0.99 # Using CHEMBL303467 CHEMBL73756 494 . 1 29 32 0.00 [#8]-[#6]:1:[#7]:[#6](:[#6](:[#8]:1)-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]:1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[Cl])-[Cl])-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[F] # query=CHEMBL589978 num hits=2 minimum score=1.00 # Using CHEMBL589978 CHEMBL599651 495 . 1 23 24 1.51 [#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-[#6]-[#6]-[#8]-[#6]:1:[#7]:[#16]:[#7]:[#6]:1-[#6]=1-[#6]-[#7](-[#6]-[#6]-[#6]=1)-[#6] # query=CHEMBL347155 num hits=2 minimum score=0.68 # Using CHEMBL347155 CHEMBL154482 496 . 1 16 17 0.05 [#6]-[#6]-[#7](-[#6]-[#6]-[#6]:1:[#7]:[#6]-2:[#7]:[#6]:[#6]:[#6]:[#6]-2:[#6]:1)-[#6]-[#6] # query=CHEMBL1585255 num hits=2 minimum score=0.98 # Using CHEMBL1585255 CHEMBL1527404 497 . 1 28 31 0.00 [#6]:1:[#6]:[#8]:[#6](:[#6]:1)-[#6]-[#7]:1:[#6](:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7](:[#6]:1=[#8])-[#6]-[#6](-[#7]-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#8]-1)=[#8])=[#8] # query=CHEMBL1729924 num hits=2 minimum score=0.80 # Using CHEMBL1729924 CHEMBL1454152 498 . 1 20 21 0.02 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#7]-[#6]-[#6]-[#7]-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#8]:1)=[#8] # query=CHEMBL1570831 num hits=2 minimum score=0.98 # Using CHEMBL1570831 CHEMBL1609063 499 . 1 25 26 0.00 [#6]-[#6]:1:[#6](:[#6](:[#16]:[#6]:1-[#6](=[#8])-[#7](-[#6])-[#6])-[#7]-[#6](=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#7](=[#8])-[#8])-[#6]#[#7] # query=CHEMBL1532665 num hits=2 minimum score=0.95 # Using CHEMBL1532665 CHEMBL1374085 500 . 1 21 23 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6]-2:[#6](-[#6]-[#7](-[#6]-[#6]-2)-[#6]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:1-[#8]-[#6] ## Total: 500/556.9s (0.9/s) Complete: 488/196.7s (2.5/s) Incomplete: 12/360.1s Fail: 0 Kill: 0 # query=CHEMBL1087754 num hits=2 minimum score=0.88 # Using CHEMBL1087754 CHEMBL1088431 501 . 1 22 25 0.00 [#6]-[#6]-1-2-[#6](-[#6]-[#6]-[#6]-1-[#6]-1-[#6]-[#6]=[#6]-3-[#6]-[#6](-[#6]-[#6]-[#6]-3(-[#6]-1-[#6]-[#6]-2)-[#6])(-[#6])-[#8])=[#8] # query=CHEMBL1500667 num hits=2 minimum score=0.90 # Using CHEMBL1500667 CHEMBL1527681 502 . 1 16 17 0.08 [#8]=[#6](-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#6])-[#7]-[#6]:1:[#6]:[#6]:[#7]:[#6]:[#6]:1 # query=CHEMBL452934 num hits=2 minimum score=1.00 # Using CHEMBL452934 CHEMBL507664 503 . 1 149 150 8.21 [#6]-[#16]-[#6]-[#6]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](=[#8])-[#8])-[#6]-[#6]-[#6]-[#6]-[#7])=[#8])-[#6])=[#8])-[#6]-[#6]-[#6]-[#7]-[#6](=[#7])-[#7])=[#8])-[#6]-[#6]-[#6](=[#8])-[#7])=[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])-[#6]-[#8])=[#8])-[#6](-[#8])-[#6])=[#8])-[#6]-[#6]-[#6]-[#6]-[#7])=[#8])-[#6]-[#6]-[#6]-[#6]-[#7])=[#8])-[#7]-[#6](-[#6]-[#7]-[#6](-[#6](-[#6](-[#8])-[#6])-[#7]-[#6](-[#6]-[#7]-[#6](-[#6](-[#6](-[#6])-[#6])-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#6]-[#8])-[#7])=[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])-[#6]-[#6]-[#6]-[#7]-[#6](=[#7])-[#7])=[#8])-[#6]-[#6](=[#8])-[#7])=[#8])-[#6]-[#6])=[#8])=[#8])=[#8])=[#8])=[#8] # query=CHEMBL528228 num hits=2 minimum score=0.92 # Using CHEMBL528228 CHEMBL525875 504 . 1 39 41 0.06 [F]-[#6](-[#6]:1:[#6]:[#6](-[#7]-[#6](=[#8])-[#7]-[#6]-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](-[#6]-2-[#6]-[#6]-2-[#6]:2:[#6]:[#6]:[#6](:[#6](:[#6]:2)-[Cl])-[Cl])=[#8])-[#6]):[#6]:[#6]:[#6]:1-[Cl])(-[F])-[F] # query=CHEMBL1569003 num hits=2 minimum score=0.92 # Using CHEMBL1569003 CHEMBL1380089 505 . 1 29 31 0.00 [#6]-[#7](-[#16](=[#8])(=[#8])-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](-[#7]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6])-[Cl])=[#8])-[#6] # query=CHEMBL1490618 num hits=2 minimum score=0.99 # Using CHEMBL1490618 CHEMBL1543679 506 I 1 36 40 30.01 [#6]-[#6]-[#7]-[#6](-[#6]-[#16]-[#6]:1:[#7]:[#7]:[#6](:[#7]:1-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6]-[#6]-[#7]-1-[#6](-[#6]:2:[#6]:[#6]:[#6]:[#6]:3:[#6]:[#6]:[#6]:[#6](:[#6]:2:3)-[#6]-1=[#8])=[#8])=[#8] # query=CHEMBL1585035 num hits=2 minimum score=0.85 # Using CHEMBL1585035 CHEMBL1440841 507 . 1 23 24 0.03 [#8]=[#6](-[#7]-[#6]:1:[#6]:[#6]:[#6](-[#16](-[#7]-[#6]:2:[#7]:[#6](:[#6]:[#6](:[#7]:2)-[#6])-[#6])(=[#8])=[#8]):[#6]:[#6]:1)-[#6]-[#6] # query=CHEMBL588571 num hits=2 minimum score=1.00 # Using CHEMBL588571 CHEMBL598684 508 . 1 38 41 0.01 [#6]-[#6]-[#6]-[#6]-[#6]-[#7](-[#6](-[#6]:1:[#7]:[#6]:2:[#6](:[#6]:[#6]:[#6]:[#6]:2):[#6](:[#7]:1-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[Cl])=[#8])-[#6]-[#6])-[#6](-[#6]-[#8]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL1213899 num hits=2 minimum score=0.98 # Using CHEMBL1213899 CHEMBL1213893 509 I 1 32 36 30.01 [#6]-[#6]-[#7]:1:[#6]:[#6](:[#7]:[#7]:1)-[#6]-[#6]-[#6]-[#6]-[#7]:1:[#6]:2:[#7]:[#6]:[#7]:[#6](:[#6]:2:[#7]:[#6]:1-[#16]-[#6]:1:[#6]:[#6]-2:[#6](-[#8]-[#6]-[#8]-2):[#6]:[#6]:1-[Br])-[#7] # query=CHEMBL1540936 num hits=2 minimum score=0.94 # Using CHEMBL1540936 CHEMBL1460179 510 . 1 28 31 0.00 [#6](=[#8])-[#6]:1:[#6](:[#7]:[#6](:[#6]:1-[#6])-[#6](=[#8])-[#6]-[#16]-[#6]:1:[#7]:[#6]:[#7]:[#6]:2:[#16]:[#6](:[#6]:[#6]:1:2)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6] # query=CHEMBL1080781 num hits=2 minimum score=0.83 # Using CHEMBL1080781 CHEMBL1079352 511 . 1 16 16 0.01 [#6]-[#6]-[#6](-[#7]-[#6](-[#6](-[#6]-[#6]:1:[#16]:[#6]:[#6]:[#6]:1)-[#7])=[#8])-[#6]#[#7] # query=CHEMBL427795 num hits=2 minimum score=0.93 # Using CHEMBL427795 CHEMBL389469 512 I 1 80 81 30.02 [#6]-[#6]-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](=[#8])-[#6]-[#6]-[#6]-[#6]:1:[#6]:[#7](:[#7]:[#7]:1)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#8]-[#6](-[#6](-[#6]-[#6]-[#6](-[#6](-[#6]-[#6]-[#6](-[#6](-[#6])-[#6])-[#8])-[#6])-[#8])-[#6])-[#6]-[#6]-[#6](-[#6](-[#6]-[#6]-[#6](-[#6](-[#6]-[#6]-[#6](-[#6](-[#6])-[#6])-[#8])-[#6])-[#8])-[#6])-[#8])-[#6])=[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])-[#6])=[#8])-[#6](=[#8])-[#7] # query=CHEMBL1893097 num hits=2 minimum score=0.97 # Using CHEMBL1893097 CHEMBL1541659 513 . 1 41 45 0.16 [#6]-[#6]-[#6]-[#6]-[#6](-[#7]-1-[#6]-[#6]-2(-[#6]-[#6]-1-[#6](=[#8])-[#7])-[#6]-[#6](=[#7]-[#8]-2)-[#6]:1:[#6]:[#6](-[#7]-[#6](=[#8])-[#6]-[#6](-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL491062 num hits=2 minimum score=0.96 # Using CHEMBL491062 CHEMBL489434 514 . 1 28 29 25.07 [#6]-[#8]-[#6]:1:[#6]:[#6](:[#6](-[Cl]):[#6]:[#6]:1-[#6](-[#8]-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#7]-[#6](-[#6]-[#6]-[#6]-[#6])=[#8])=[#8])-[#7] # query=CHEMBL556791 num hits=2 minimum score=0.68 # Using CHEMBL556791 CHEMBL1627471 515 . 1 16 16 0.04 [#8]=[#7](-[#8]-[#6](-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6]-[#6]-[#8])-[#8] # query=CHEMBL1214682 num hits=2 minimum score=0.81 # Using CHEMBL1214682 CHEMBL1214751 516 . 1 31 33 0.00 [#6]:1:[#6]:[#6]:[#6]-2:[#6](-[#6](-[#7](-[#6]-2=[#8])-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#8]-[#6]:2:[#6]:[#6]:[#6](:[#6]:[#6]:2)-[#7](=[#8])-[#8])=[#8]):[#6]:1 # query=CHEMBL63405 num hits=2 minimum score=0.96 # Using CHEMBL63405 CHEMBL1790492 517 I 1 41 42 30.01 [#6]-[#6]-[#6](-[#6](-[#6](-[#7]-[#6]-[#6]:1:[#7]:[#6]:[#6]:[#6]:[#6]:1)=[#8])-[#7]-[#6](-[#6](-[#6](-[#6])-[#6])-[#6]-[#6](-[#6](-[#7]-[#6](-[#6](-[#6]-[#6]:1:[#7]:[#6]:[#7]:[#6]:1)-[#7])=[#8])-[#6]-[#6](-[#6])-[#6])-[#8])=[#8])-[#6] # query=CHEMBL384668 num hits=2 minimum score=0.59 # Using CHEMBL384668 CHEMBL223251 518 . 1 11 11 0.03 [#6]-[#6]:1:[#6]:[#6](=[#8]):[#6]:[#6](-[#7]-[#6]-[#6]):[#16]:1 # query=CHEMBL1861993 num hits=2 minimum score=0.96 # Using CHEMBL1861993 CHEMBL1862206 519 . 1 23 24 0.04 [#6]-[#6](-[#6]-[#7]-[#6](-[#6]:1:[#6](:[#7]:[#6]:[#6]:[#6]:1)-[#8]-[#6]:1:[#6](-[F]):[#6]:[#6]:[#6]:[#6]:1-[F])=[#7]-[#8])-[#6] # query=CHEMBL92052 num hits=2 minimum score=0.72 # Using CHEMBL92052 CHEMBL1731042 520 . 1 13 13 0.11 [#6]-[#6](-[#7]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#8]-[#6]-[#6])=[#8] # query=CHEMBL582244 num hits=2 minimum score=0.89 # Using CHEMBL582244 CHEMBL565919 521 . 1 18 20 0.06 [#7]:1:[#6]:[#6]:[#6](-[#6]:2:[#7]:[#6](:[#16]:[#6]:2)-[#7]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:1 # query=CHEMBL1448464 num hits=2 minimum score=0.98 # Using CHEMBL1448464 CHEMBL1396311 522 . 1 28 30 0.01 [#6]-[#7]-[#6]:1:[#7]:[#6]:2:[#7](:[#6](:[#7](:[#6](:[#6]:2:[#7]:1-[#6]-[#6](-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8])=[#8])-[#6])=[#8])-[#6] # query=CHEMBL592032 num hits=2 minimum score=0.87 # Using CHEMBL592032 CHEMBL601083 523 . 1 21 22 0.00 [#6](-[#6](-[#6]:1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#6]#[#7])-[F])-[#6]#[#7])-[F])-[Cl])=[#6]-1-[#7]-[#6]-[#6]-[#7]-1)=[#8] # query=CHEMBL404273 num hits=2 minimum score=0.70 # Using CHEMBL404273 CHEMBL1304786 524 . 1 17 18 0.25 [#8]=[#6](-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]:1:[#6]:[#6]:[#6](-[Cl]):[#6]:[#6]:1 # query=CHEMBL131225 num hits=2 minimum score=0.99 # Using CHEMBL131225 CHEMBL131123 525 . 1 26 29 0.00 [#6]-[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]:1:[#7]:[#7](:[#6](:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)=[#8])-[#6]-[#6]-[#7]:1:[#6]:[#6]:[#7]:[#6]:1 ## Total: 525/711.1s (0.7/s) Complete: 509/230.9s (2.2/s) Incomplete: 16/480.2s Fail: 0 Kill: 0 # query=CHEMBL1333150 num hits=2 minimum score=0.92 # Using CHEMBL1333150 CHEMBL1386001 526 . 1 19 20 0.00 [#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](=[#8])-[#8]-[#6]-[#6](-[#7]-1-[#6]-[#6]-[#8]-[#6]-[#6]-1)=[#8] # query=CHEMBL572707 num hits=2 minimum score=0.98 # Using CHEMBL572707 CHEMBL572941 527 . 1 37 40 0.01 [#6]-[#8]-[#6]:1:[#6](:[#6]:2:[#6](:[#6]:[#6](:[#6]:[#6]:2-[#8])-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-2-[#8]-[#6](-[#6](-[#6](-[#6]-2-[#8])-[#8])-[#8])-[#8]):[#8]:[#6]:1-[#6]:1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#8])-[#8])=[#8] # query=CHEMBL270490 num hits=2 minimum score=1.00 # Using CHEMBL270490 CHEMBL272233 528 . 1 39 43 0.01 [#6]-[#6]:1:[#6]:[#6](:[#6]:[#6]:2:[#6]:1:[#7]:[#6](:[#7]:[#7]:2)-[#7]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6]-1)-[#6]:1:[#6](:[#6]:[#6]:[#6](:[#6]:1)-[#8]-[#6](-[#6](-[#6])-[#6])=[#8])-[Cl] # query=CHEMBL1652182 num hits=2 minimum score=0.96 # Using CHEMBL1652182 CHEMBL512402 529 . 1 24 26 0.00 [#6]-[#6]-[#6]-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#6](-[#7]:1:[#7]:[#6](:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#7])=[#8] # query=CHEMBL559308 num hits=2 minimum score=0.89 # Using CHEMBL559308 CHEMBL549987 530 . 1 23 24 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6]:2:[#6]:[#6]:[#6]:[#7]:[#6]:2:[#6](:[#6]:1)-[#7]-[#6](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7]-[#8])=[#8])-[#6] # query=CHEMBL499036 num hits=2 minimum score=1.00 # Using CHEMBL62745 CHEMBL499036 531 . 1 35 37 0.01 [#6]=[#6]-1-[#6]-[#6](-[#8]-[#6](-[#6]-1-[#6])-[#6])(-[#6](-[#8])-[#6](-[#7]-[#6]-1-[#8]-[#6]-[#8]-[#6]-2-[#6](-[#6](-[#6](-[#8]-[#6]-1-2)-[#6]-[#6](-[#8])-[#6]-[#8])(-[#6])-[#6])-[#8]-[#6])=[#8])-[#8]-[#6] # query=CHEMBL209253 num hits=2 minimum score=1.00 # Using CHEMBL209253 CHEMBL379817 532 . 1 39 43 0.01 [#6]-[#6]-1(-[#6]-[#6]-2-[#6]-3=[#6]-[#6]-[#6]-4-[#6]-5(-[#6]-[#6]-[#6](-[#6](-[#6]-5-[#6]-[#6]-[#6]-4(-[#6]-3(-[#6]-[#6]-[#6]-2(-[#6]-[#6]-1)-[#6](=[#8])-[#8]-[#6]-[#6]-[#6]-[#6](=[#8])-[#8])-[#6])-[#6])(-[#6])-[#6])-[#8])-[#6])-[#6] # query=CHEMBL1581160 num hits=2 minimum score=0.89 # Using CHEMBL1581160 CHEMBL1413211 533 . 1 23 25 0.01 [#6]:1:[#6]:[#16]:[#6](:[#6]:1)-[#6](-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[F])-[#7](=[#8])-[#8])=[#8] # query=CHEMBL530285 num hits=2 minimum score=0.98 # Using CHEMBL530285 CHEMBL548518 534 . 1 31 34 0.12 [#7]-[#6](-[#6]-1=[#6](-[#6](-[#7](-[#6])-[#6])-[#6]-2-[#6]-[#6]-3-[#6]-[#6]:4:[#6](:[#6]:[#6]:[#6](:[#6]:4-[#6](-[#6]-3=[#6](-[#6]-2(-[#6]-1=[#8])-[#8])-[#8])=[#8])-[#8])-[#6])-[#8])=[#8] # query=CHEMBL442857 num hits=2 minimum score=0.68 # Using CHEMBL442857 CHEMBL1651882 535 . 1 9 8 0.00 [#7]-[#6](-[#6](=[#8])-[#8])-[#6]-[#6]-[#8]-[#6] # query=CHEMBL570696 num hits=2 minimum score=0.94 # Using CHEMBL570696 CHEMBL572040 536 . 1 33 36 0.00 [#7]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#8]-[#6]:1:[#7]:[#6](:[#6](:[#6]:[#6]:1-[F])-[F])-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6](-[#8])=[#8] # query=CHEMBL1887382 num hits=2 minimum score=0.89 # Using CHEMBL1887382 CHEMBL1412608 537 . 1 20 21 0.00 [#6]-[#8]-[#6](=[#8])-[#6]-[#6]-1-[#7](-[#6]-[#6]-[#7]-[#6]-1=[#8])-[#6](=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1834725 num hits=2 minimum score=1.00 # Using CHEMBL1834725 CHEMBL1834729 538 . 1 25 28 3.15 [#8]=[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6](-[#6]-1-[#6]-[#6]-[#6]-[#6]:2:[#6]-1:[#7]:[#7]:[#34]:2)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL282327 num hits=2 minimum score=0.87 # Using CHEMBL282327 CHEMBL282998 539 . 1 27 29 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#6](-[#6](=[#8])-[#8])-[#7]-[#6](=[#8])-[#6]-1-[#7]-[#6]-[#16]-[#6]-1 # query=CHEMBL531245 num hits=2 minimum score=0.91 # Using CHEMBL531245 CHEMBL530009 540 . 1 35 38 0.05 [#7]#[#6]-[#6]:1:[#6]:[#6]:[#6]:2-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]:2:[#6]:1)-[#6]-[#6]-[#6]-1-[#6]-[#6]-[#6](-[#7]-[#6](-[#6]=[#6]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:[#6]:[#7]:[#6]:2)=[#8])-[#6]-[#6]-1 # query=CHEMBL417820 num hits=2 minimum score=0.97 # Using CHEMBL417820 CHEMBL18093 541 . 1 25 27 0.00 [#6]-[#6](-[#6]-[#6]:1:[#7]:[#6]:2:[#6]:[#6](:[#6]:[#6]:[#6]:2:[#7]:1-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[Cl])(-[#6]-[#6](-[#8])=[#8])-[#6] # query=CHEMBL1271155 num hits=2 minimum score=1.00 # Using CHEMBL1271155 CHEMBL182517 542 . 1 22 24 0.00 [#6]-[#6]:1:[#6](:[#6](:[#6]-2:[#6](-[#6](-[#6](-[#6](-[#8]-2)-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#8])=[#8]):[#6]:1-[#8])-[#6])-[#8] # query=CHEMBL1836893 num hits=2 minimum score=1.00 # Using CHEMBL1836893 CHEMBL1836885 543 . 1 30 32 0.05 [#6]-[#6]-[#7](-[#6]-[#6]-[#7]-[#6]:1:[#7]:[#6]:[#6](-[#6]-[#7]:2:[#6]:3:[#6]:[#6](:[#7]:[#6](:[#6]:3:[#7]:[#6]:2=[#8])-[#7])-[#6](-[F])(-[F])-[F]):[#6]:[#6]:1)-[#6]-[#6] # query=CHEMBL589940 num hits=2 minimum score=0.85 # Using CHEMBL589940 CHEMBL1442742 544 . 1 25 26 0.00 [#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#6](-[#7]-[#6](-[#7]-[#6](-[#7]-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[Cl])=[#16])-[#6](-[Cl])(-[Cl])-[Cl])=[#8] # query=CHEMBL222006 num hits=2 minimum score=0.90 # Using CHEMBL222006 CHEMBL221287 545 I 1 29 33 30.01 [#8]=[#6]:1:[#7]:[#6]:2:[#6]:[#6]:[#6](-[#7]:[#7]):[#6]:[#6]:2:[#6]:[#6]:1-[#6]:1:[#7]:[#6]:2:[#6]:[#6]:[#6](-[#6]-[#7]-3-[#6]-[#6]-[#6]-[#6]-[#6]-3):[#6]:[#6]:2:[#6]:1 # query=CHEMBL1332380 num hits=2 minimum score=0.97 # Using CHEMBL1332380 CHEMBL1897845 546 . 1 28 31 0.16 [#8]=[#6](-[#6]-[#7]-1-[#6]-2-[#6]-[#6]-[#6]-1-[#6]-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#7]:[#6]:1)(-[#6]-2)-[#8])-[#7]-[#6]:1:[#6]:[#6]:[#6](:[#6](-[#8]-[#6]):[#6]:1)-[#8] # query=CHEMBL1881076 num hits=2 minimum score=0.98 # Using CHEMBL1881076 CHEMBL1349754 547 . 1 36 39 21.52 [#6]-[#8]-[#6]:1:[#6](:[#6]:[#6](-[#6](-[#6](-[#7]-[#6](-[#6])(-[#6])-[#6])=[#8])-[#7](-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6](-[#6]-[#7]:2:[#7]:[#7]:[#6]:3:[#6]:[#6]:[#6]:[#6]:[#6]:3:2)=[#8]):[#6]:[#6]:1)-[#8] # query=CHEMBL269539 num hits=2 minimum score=0.98 # Using CHEMBL269539 CHEMBL268226 548 . 1 29 33 0.00 [#6]:1:[#6]:[#7]:[#6]:2:[#16]:[#6](:[#6]:[#6]:2:[#6]:1)-[#16](=[#8])(=[#8])-[#7]-[#6]-1-[#6]-[#6]-[#7](-[#6]-1=[#8])-[#6]-[#6]:1:[#7]:[#6]-2:[#6]:[#6]:[#6]:[#7]:[#6]-2:[#6]:1 # query=CHEMBL537627 num hits=2 minimum score=0.97 # Using CHEMBL537627 CHEMBL536720 549 . 1 23 25 0.00 [#6]-[#6]-[#6]-[#6]-[#7]=[#6]:1:[#7]:[#6](:[#7](:[#16]:1)-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#6])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1429147 num hits=2 minimum score=0.99 # Using CHEMBL1429147 CHEMBL1894121 550 . 1 22 24 0.00 [#6]-[#6]-[#7](-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#8]-1)-[#6]-[#6]:1:[#7]:[#6](:[#7]:[#8]:1)-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[Cl] ## Total: 550/766.2s (0.7/s) Complete: 533/256.0s (2.1/s) Incomplete: 17/510.2s Fail: 0 Kill: 0 # query=CHEMBL249944 num hits=2 minimum score=0.90 # Using CHEMBL249944 CHEMBL401111 551 . 1 23 26 0.00 [#6]:1:[#6]:[#7]:[#7]:2:[#6](:[#6]:[#6](:[#7]:[#6]:1:2)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]-[#6]:1:[#6]:[#7]:[#6]:[#6]:[#6]:1 # query=CHEMBL606731 num hits=2 minimum score=0.99 # Using CHEMBL606731 CHEMBL606786 552 . 1 28 31 0.17 [#6]-[#6]-[#7]-1-[#6]-2-[#6]-3-[#6]-[#6]=[#6](-[#8]-[#6](=[#8])-[#6])-[#6]=[#6]-3-[#6](-[#6]-1-[#6])-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[#6]-2)-[#8]-[#6](=[#8])-[#6] # query=CHEMBL1307747 num hits=2 minimum score=0.93 # Using CHEMBL1307747 CHEMBL1338628 553 . 1 26 26 0.08 [#8]=[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#7]:1)-[#6](-[#8]-[#6]-[#6](-[#7]-[#6](-[#6])-[#6])=[#8])=[#8])-[#8]-[#6]-[#6](-[#7]-[#6](-[#6])-[#6])=[#8] # query=CHEMBL78865 num hits=2 minimum score=0.63 # Using CHEMBL78865 CHEMBL1269625 554 . 1 10 10 0.02 [#6]-[#6]-[#6]-1-[#8]-[#6](=[#8])-[#6](-[#6]-1-[#6])=[#6] # query=CHEMBL1458545 num hits=2 minimum score=0.99 # Using CHEMBL1458545 CHEMBL1580074 555 . 1 20 22 0.00 [#8]-[#6]-[#6]-[#6]-[#7]-[#6]:1:[#7]:[#6]:[#7]:[#6]:2:[#16]:[#6](:[#6]:[#6]:1:2)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1094781 num hits=2 minimum score=0.84 # Using CHEMBL1094781 CHEMBL1096069 556 . 1 18 17 0.00 [#6]-[#6]-[#6](-[#6](-[#6]#[#6]-[#6](=[#8])-[#8]-[#6])-[#8]-[#6]=[#6]-[#6](=[#8])-[#8]-[#6])-[#6] # query=CHEMBL326858 num hits=2 minimum score=0.87 # Using CHEMBL326858 CHEMBL322729 557 . 1 27 29 4.52 [#6]-[#8]-[#6]:1:[#6](-[#6]-[#7]=[#6](-[#7]-2-[#6]-[#6]-[#6]-[#6]-2-[#6](-[#7]-[#6]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2)=[#8])-[#16]):[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1277506 num hits=2 minimum score=0.92 # Using CHEMBL1277506 CHEMBL1277504 558 . 1 22 22 0.00 [#6]-[#6]-[#6]-1-[#8]-[#6](-[#6](-[#6](-[#6]-1-[#8])-[#8])-[#8])-[#7]-[#6](-[#7]-[#7]=[#6]-[#6](:[#6]:[#6]):[#6]:[#6])=[#16] # query=CHEMBL1335683 num hits=2 minimum score=0.99 # Using CHEMBL1335683 CHEMBL1339764 559 . 1 25 28 0.00 [#8]-[#6]:1:[#6](:[#7]:[#6]:2:[#6](:[#6]:[#6]:[#6]:[#6]:2):[#7]:1)-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1257467 num hits=2 minimum score=1.00 # Using CHEMBL1257467 CHEMBL1258404 560 . 1 28 31 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-1-[#8]-[#6]:2:[#7]:[#6](:[#7]:[#7]:[#6]:2-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#7]-1-[#6](-[#6])=[#8])-[#16]-[#6] # query=CHEMBL450208 num hits=2 minimum score=0.98 # Using CHEMBL450208 CHEMBL355505 561 . 1 25 27 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6]:2:[#7]:[#6]:[#6](:[#6](:[#6]:2:[#6]:[#6]:1-[#8]-[#6])-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[Cl])-[#6](=[#8])-[#7] # query=CHEMBL322008 num hits=2 minimum score=1.00 # Using CHEMBL322008 CHEMBL1183872 562 . 1 21 23 0.00 [#6]-[#7]:1:[#6](:[#6]:[#7]:2:[#6]:[#6]:[#16]:[#6]:1:2)-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]=[#7]-[#7]-[#6](=[#7])-[#7] # query=CHEMBL479058 num hits=2 minimum score=0.97 # Using CHEMBL479058 CHEMBL477817 563 . 1 30 34 0.00 [#7]#[#6]-[#6]:1:[#6]:[#7]:[#6]:2:[#16]:[#6](:[#6]:[#6]:2:[#6]:1-[#7]-[#6]:1:[#6]:[#6]:[#6]:2:[#7]:[#6]:[#6]:[#6]:2:[#6]:1)-[#6]=[#6]-[#6](-[#7]-1-[#6]-[#6]-[#6]-[#6]-1)=[#8] # query=CHEMBL264911 num hits=2 minimum score=0.97 # Using CHEMBL264911 CHEMBL504125 564 I 1 65 64 30.01 [#6]-[#6]-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#6]-[#6])-[#7])=[#8])-[#6]-[#6](-[#6])-[#6])=[#8])-[#6])=[#8])-[#6]-[#6]-[#6])=[#8])-[#6]-[#6]-[#6]-[#6]-[#7])=[#8])-[#6]-[#6])=[#8])-[#6]-[#6]-[#6])=[#8])-[#6]-[#6]-[#6]-[#7]-[#6](=[#7])-[#7])=[#8])-[#6]=[#8] # query=CHEMBL1791382 num hits=2 minimum score=0.98 # Using CHEMBL1791382 CHEMBL1791381 565 . 1 111 115 0.02 [#6]-[#6]-[#6](-[#6](-[#7]-[#6](-[#6](-[#6]-[#16])-[#7]-[#6](=[#8])-[#6](-[#7]-[#6](=[#8])-[#6](-[#7]-[#6](=[#8])-[#6](-[#7]-[#6](=[#8])-[#6](-[#7]-[#6](=[#8])-[#6](-[#6]-[#6]:1:[#6]:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#7]-[#6](-[#6]-[#7]-[#6](=[#8])-[#6](-[#7]-[#6](=[#8])-[#6](-[#7]-[#6](=[#8])-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](=[#8])-[#6](-[#6](-[#8])-[#6])-[#7])-[#6]-[#16])=[#8])-[#6]-[#6]-[#6]-[#7]=[#6](-[#7])-[#7])-[#6]-[#6]:1:[#7]:[#6]:[#7]:[#6]:1)-[#6])=[#8])-[#6]-[#6](=[#8])-[#8])-[#6]-[#6]-[#6](=[#8])-[#7])-[#6]-[#6]:1:[#6]:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6](-[#6])-[#6])=[#8])-[#6](=[#8])-[#8]-[#6])-[#6] # query=CHEMBL1178375 num hits=2 minimum score=0.98 # Using CHEMBL1178375 CHEMBL24277 566 . 1 21 21 0.00 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#6](-[#6]-[#7]-[#6]-[#6]-[#7]-[#16](=[#8])(=[#8])-[#6](-[#6])-[#6])-[#8] # query=CHEMBL1538704 num hits=2 minimum score=0.91 # Using CHEMBL1538704 CHEMBL1864193 567 . 1 23 24 0.00 [#6]-[#6]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=[#8])-[#6]-[#7](-[#16](=[#8])(=[#8])-[#7](-[#6])-[#6])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1762143 num hits=2 minimum score=0.98 # Using CHEMBL1762143 CHEMBL1762304 568 . 1 33 35 0.01 [#6]-[#6]-[#8]-[#7]=[#6](-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[Br])-[#6]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]-[#7]-[#6](-[#6]:1:[#6](:[#6]:[#6]:[#7](:[#6]:1-[#6])-[#8])-[#6])=[#8] # query=CHEMBL168721 num hits=2 minimum score=0.94 # Using CHEMBL168721 CHEMBL1790532 569 . 1 17 19 0.00 [#6]=[#6]-1-[#6]-[#6](-[#6](-[#8]-1)-[#7]:1:[#6]:[#7]:[#6]:2:[#6](:[#7]:[#6]:[#7]:[#6]:1:2)-[#7])-[#8] # query=CHEMBL46102 num hits=2 minimum score=0.86 # Using CHEMBL46102 CHEMBL145637 570 . 1 21 22 0.00 [#6]-[#6](-[#7]-[#6]-[#6]-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)=[#8] # query=CHEMBL597304 num hits=2 minimum score=1.00 # Using CHEMBL597914 CHEMBL597304 571 . 1 31 33 0.00 [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](-[#6]-[#8]-[#6]:1:[#6]:[#6](:[#6]:2:[#6](:[#6]:[#6](:[#8]:[#6]:2:[#6]:1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])-[#8])=[#8] # query=CHEMBL44186 num hits=2 minimum score=0.99 # Using CHEMBL44186 CHEMBL42249 572 . 1 36 40 0.00 [#6]-[#6](=[#8])-[#7]-1-[#6]-[#6]-[#6]:2:[#6](-[#6]-1):[#16]:[#6](:[#6]:2-[#6](=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[Cl])-[#7](-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1 # query=CHEMBL22189 num hits=2 minimum score=0.93 # Using CHEMBL22189 CHEMBL279896 573 . 1 28 30 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#8]-[#6]-[#6]-[#6]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](=[#8])-[#7] # query=CHEMBL1484659 num hits=2 minimum score=0.96 # Using CHEMBL1484659 CHEMBL1439311 574 . 1 16 16 0.00 [#6]-[#6]-[#6]-[#16]-[#6](-[#7]-[#7]=[#6]-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#8])=[#7] # query=CHEMBL488057 num hits=2 minimum score=0.99 # Using CHEMBL488057 CHEMBL500279 575 . 1 20 22 0.00 [#8]=[#6]-1-[#6]-[#8]-[#6]:2:[#6]:[#6](:[#6]:[#6]:[#6]:2-[#7]-1)-[#7]-[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8] ## Total: 575/801.1s (0.7/s) Complete: 557/260.9s (2.1/s) Incomplete: 18/540.2s Fail: 0 Kill: 0 # query=CHEMBL1173061 num hits=2 minimum score=0.99 # Using CHEMBL1173061 CHEMBL1170276 576 . 1 30 34 0.00 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#6]-[#7]-[#6]:1:[#7]:[#6]:2:[#7](:[#6]:3:[#6]:[#6]:[#16]:[#6]:1:3):[#7]:[#7]:[#6]:2-[#16](=[#8])(=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1092997 num hits=2 minimum score=0.99 # Using CHEMBL1092997 CHEMBL1091839 577 . 1 29 31 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[#8])-[#6]=[#6]-1-[#16]-[#6](-[#7](-[#6]-1=[#8])-[#7]-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7](=[#8])-[#8])=[#8])=[#16] # query=CHEMBL283777 num hits=2 minimum score=0.99 # Using CHEMBL283777 CHEMBL21660 578 . 1 31 33 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](=[#8])(=[#8])-[#7](-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[Cl])-[#6](-[#6]-[#6]:1:[#16]:[#6]:[#6]:[#6]:1)-[#6](-[#7]-[#8])=[#8] # query=CHEMBL1355639 num hits=2 minimum score=0.97 # Using CHEMBL1355639 CHEMBL1336653 579 . 1 35 37 0.13 [#6]-[#6]-[#8]-[#6]:1:[#6]:[#6](-[#7]-2-[#6]-[#6]-[#8]-[#6]-[#6]-2):[#6](:[#6]:[#6]:1-[#7]-[#6](-[#6]-[#7]-1-[#6](-[#6](-[#6]-[#6]-[#6]-[#6])(-[#7]-[#6]-1=[#8])-[#6]-[#6])=[#8])=[#8])-[#8]-[#6]-[#6] # query=CHEMBL120895 num hits=2 minimum score=0.90 # Using CHEMBL120895 CHEMBL123441 580 . 1 18 20 0.00 [#6](-[#7]:1:[#7]:[#6]:2:[#6](:[#7](:[#6]:3:[#6](:[#7]:2:[#6]:1=[#8]):[#6]:[#6]:[#6]:[#6]:3)-[#6])=[#8])=[#8] # query=CHEMBL1340176 num hits=2 minimum score=0.93 # Using CHEMBL1340176 CHEMBL1362757 581 . 1 16 17 0.00 [#7]-[#6]:1:[#7](:[#6](:[#7]:[#6](:[#6]:1)=[#8])=[#16])-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6] # query=CHEMBL1086136 num hits=2 minimum score=1.00 # Using CHEMBL1086134 CHEMBL1086136 582 . 1 43 50 0.01 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-1-[#6](-[#6]-2-[#6](-[#7]-3-[#8]-[#6]-4(-[#6](-[#6]-3-[#6]-1-2)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6]-[#6]:1:[#6](-[#6]-4=[#8]):[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#34]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL1887298 num hits=2 minimum score=0.96 # Using CHEMBL1887298 CHEMBL1706790 583 . 1 31 35 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-1-[#7]-[#6](=[#6]-[#6](-[#7]-1)-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[#8])-[Cl])-[#6]:1:[#6]:[#6]-2:[#6](-[#8]-[#6]-[#8]-2):[#6]:[#6]:1 # query=CHEMBL1488971 num hits=2 minimum score=0.97 # Using CHEMBL1488971 CHEMBL1433667 584 . 1 30 34 0.01 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]:1:[#7]:[#7](:[#6]:2:[#6]:1:[#6]:[#7]:[#6]:1:[#6]:2:[#6]:[#6](:[#6]:[#6]:1)-[#6])-[#6]-[#6](-[#7]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)=[#8] # query=CHEMBL249108 num hits=2 minimum score=0.99 # Using CHEMBL249108 CHEMBL249728 585 . 1 20 22 0.00 [#16]=[#6](-[#7]-1-[#6]-[#6]-[#7]-[#6]-[#6]-1)-[#7]-[#6]:1:[#6]:[#6]:[#7]:[#6]:2:[#6]:[#6](:[#6]:[#6]:[#6]:1:2)-[Cl] # query=CHEMBL370291 num hits=2 minimum score=0.97 # Using CHEMBL370291 CHEMBL366200 586 . 1 34 38 0.01 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#7]-1-[#6](-[#6]-[#6]:2:[#6](-[#6]-1):[#6]:[#6]:[#6]:[#6]:2)-[#6](=[#8])-[#7]-[#6]:1:[#6]:[#7]:[#6]:[#6]:[#6]:1 # query=CHEMBL1353999 num hits=2 minimum score=0.88 # Using CHEMBL1353999 CHEMBL1450043 587 . 1 31 34 18.93 [#6]:[#6]:[#6]:[#7]:[#6]-[#7]-1-[#6]-[#6]-[#7](-[#6](-[#6]-[#6]-[#6]-[#7]-2-[#6](-[#6]:3:[#6]:[#6]:[#6]:[#6]:4:[#6]:[#6]:[#6]:[#6](:[#6]:3:4)-[#6]-2=[#8])=[#8])=[#8])-[#6]-[#6]-1 # query=CHEMBL40787 num hits=2 minimum score=0.99 # Using CHEMBL40787 CHEMBL418415 588 . 1 23 26 0.08 [#6]=[#6]-1-[#6]-[#6]-[#6]-2-[#6]-3-[#6]-[#6]:4:[#6]:[#6]:[#6](:[#6]:[#6]:4-[#6]-2(-[#6]-1)-[#6]-[#6]-[#7]-3-[#6]-[#6](-[#6])-[#6])-[#8] # query=CHEMBL472280 num hits=2 minimum score=0.97 # Using CHEMBL472280 CHEMBL471239 589 . 1 29 32 0.00 [#6]-[#6]-1(-[#8]-[#6]-2-[#6](-[#8]-[#6](-[#6]-2-[#8]-1)-[#7]:1:[#6]:[#6]:[#6](:[#7]:[#6]:1=[#8])=[#8])-[#6]-[#7]:1:[#6]:[#6](:[#7]:[#7]:1)-[#6]-[#8]-[#6](=[#8])-[#6])-[#6] # query=CHEMBL294201 num hits=2 minimum score=0.87 # Using CHEMBL294201 CHEMBL58515 590 . 1 29 30 0.21 [#6]-[#6]-[#7]-[#16](-[#7]-[#6](-[#6](-[#7]-1-[#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#8])-[#6]-1)=[#8])-[#6]-[#6]:1:[#6]:[#6](-[#6](-[#7])=[#7]):[#6]:[#6]:[#6]:1)(=[#8])=[#8] # query=CHEMBL184848 num hits=2 minimum score=0.76 # Using CHEMBL184848 CHEMBL321666 591 . 1 21 23 0.00 [#7]=[#6](-[#6]:1:[#6]:[#6]:[#6]:2:[#6]:[#6](:[#6]:[#6]:[#6]:2:[#6]:1)-[#6]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7] # query=CHEMBL499186 num hits=2 minimum score=0.92 # Using CHEMBL499186 CHEMBL375728 592 . 1 38 38 11.34 [#6]-[#6]-[#6]-[#7]-[#6](-[#6](-[#7](-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6])-[#6]-[#6](-[#6])-[#6])=[#8])-[#6])=[#8])-[#6]-[#6](-[#6])-[#6])=[#8])-[#6])-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL58693 num hits=2 minimum score=0.92 # Using CHEMBL58693 CHEMBL294484 593 . 1 32 35 0.00 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](=[#8])-[#7]-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#7]-[#6](=[#8])-[#6]:1:[#7]:[#7](:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6](-[#6])-[#6] # query=CHEMBL1374333 num hits=2 minimum score=0.95 # Using CHEMBL1374333 CHEMBL1364726 594 . 1 19 21 0.00 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#16]-[#6]:1:[#8]:[#6](:[#7]:[#7]:1)-[#6]:1:[#6]:[#6]:[#6]:[#7]:[#6]:1 # query=CHEMBL1522685 num hits=2 minimum score=0.94 # Using CHEMBL1522685 CHEMBL1553698 595 . 1 21 24 2.36 [#6]-[#6]-[#6]-[#6]-1-2-[#6]-[#7]-3-[#6]-[#6](-[#6]-2=[#8])(-[#6]-[#7](-[#6]-3-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-1)-[#6] # query=CHEMBL1200613 num hits=2 minimum score=1.00 # Using CHEMBL1020 CHEMBL1200613 596 . 1 19 20 0.00 [#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](=[#8])-[#6]:1:[#6]:[#6]:[#6](:[#7]:1-[#6])-[#6]-[#6](=[#8])-[#8] # query=CHEMBL1727609 num hits=2 minimum score=0.89 # Using CHEMBL1727609 CHEMBL1703119 597 . 1 23 25 0.05 [#8]=[#6](-[#6]-[#7]:1:[#6]:[#7]:[#6]:2:[#6]:1:[#7]:[#6]:[#7]:[#6]:2-[#8]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]-[#6] # query=CHEMBL602763 num hits=2 minimum score=0.99 # Using CHEMBL602763 CHEMBL598551 598 . 1 21 23 0.00 [#6]-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#7]-[#6]-1=[#6](-[#6](-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]-1=[#8])=[#8])-[#7] # query=CHEMBL1257229 num hits=2 minimum score=0.81 # Using CHEMBL1257229 CHEMBL1257228 599 . 1 36 39 0.00 [#6]-[#6]:1:[#6]:[#6](:[#6](:[#6](:[#6]:1)-[Cl])-[#8]-[#6]-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#6](-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[Cl])-[#6]-[#7])-[Cl] # query=CHEMBL134544 num hits=2 minimum score=0.85 # Using CHEMBL134544 CHEMBL517811 600 . 1 23 24 0.03 [#6]-[#8]-[#6]:1:[#6]:[#6](-[#6](-[#6]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-[#7]-[#6](-[#6])=[#8]):[#6](:[#6]:[#6]:1)-[#6] ## Total: 600/834.3s (0.7/s) Complete: 582/294.1s (2.0/s) Incomplete: 18/540.2s Fail: 0 Kill: 0 # query=CHEMBL1357901 num hits=2 minimum score=0.98 # Using CHEMBL1357901 CHEMBL1397693 601 . 1 24 26 0.01 [#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]:1:[#7]:[#6](:[#6](:[#7]:1)-[#6](-[#7]-[#6]-[#6]:1:[#7]:[#6]:[#6]:[#6]:[#6]:1)=[#8])-[#6]-[#8] # query=CHEMBL313859 num hits=2 minimum score=0.91 # Using CHEMBL313859 CHEMBL368792 602 . 1 21 23 0.00 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-1(-[#6]-[#6](-[#7](-[#6]-1=[#8])-[#6]-[#6])=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1075856 num hits=2 minimum score=0.97 # Using CHEMBL1075856 CHEMBL1081603 603 . 1 26 28 0.90 [#6]-[#6]:1:[#7]:[#6](:[#16]:[#6]:1-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#8]-[#6]:1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#6](-[#8])=[#8])-[#6] # query=CHEMBL574551 num hits=2 minimum score=1.00 # Using CHEMBL574551 CHEMBL575148 604 . 1 38 41 0.01 [#6]-[#6]-1-[#8]-[#6](-[#6](-[#6](-[#6]-1-[#8])-[#8])-[#8])-[#8]-[#6]-1-[#6](-[#6](-[#6](-[#8]-[#6]-1-[#8]-[#6]:1:[#6]:[#6](:[#6]:[#6](:[#6]:1)-[#6]=[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8])-[#8])-[#6]-[#8])-[#8])-[#8] # query=CHEMBL1716637 num hits=2 minimum score=0.96 # Using CHEMBL1716637 CHEMBL1429992 605 . 1 18 18 0.02 [#6]-[#6]-[#6](-[#6](-[#7]-[#6](-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[Br])=[#16])=[#8])-[#6]-[#6] # query=CHEMBL1567978 num hits=2 minimum score=0.99 # Using CHEMBL1567978 CHEMBL1708489 606 . 1 25 27 0.00 [#6]-[#7]:1:[#6](:[#7]:[#6]:2:[#7](:[#6](:[#7](:[#6](:[#6]:1:2)=[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[Cl])=[#8])-[#6])-[#7]-[#6]-[#6]-[#8] # query=CHEMBL171202 num hits=2 minimum score=0.98 # Using CHEMBL171202 CHEMBL169561 607 . 1 25 27 0.00 [#6]-[#6]-[#7](-[#6]-[#6])-[#6]:1:[#6]:2:[#7]:[#7]:[#7](:[#6]:2:[#7]:[#6](:[#6]:1)-[#6])-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[Br])-[#6](-[#6])-[#6] # query=CHEMBL1467870 num hits=2 minimum score=0.82 # Using CHEMBL1467870 CHEMBL1560883 608 . 1 14 14 0.03 [#8]=[#7](-[#6](=[#6]-1-[#8]-[#6]-[#6]-[#7]-1)-[#6](=[#6](-[Cl])-[Cl])-[Cl])-[#8] # query=CHEMBL1709409 num hits=2 minimum score=0.82 # Using CHEMBL1709409 CHEMBL1576803 609 . 1 24 26 0.00 [#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]=[#6]-[#6](-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#16](=[#8])(=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#16]:1)=[#8] # query=CHEMBL1760506 num hits=2 minimum score=0.93 # Using CHEMBL1760506 CHEMBL1760507 610 . 1 24 26 0.00 [#6]:1:[#6]:[#6]:2:[#6]:[#6]:[#6](:[#6]:[#6]:2:[#6]:[#6]:1)-[#6](=[#8])-[#7]-[#7]=[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](=[#8])-[#8] # query=CHEMBL1570547 num hits=2 minimum score=0.97 # Using CHEMBL1570547 CHEMBL1482462 611 . 1 26 28 0.09 [#6]-[#6](-[#7]-[#6](=[#8])-[#6](-[#7](-[#6](-[#6]:1:[#6]:[#16]:[#7]:[#7]:1)=[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#8]:1)-[#6]:1:[#6]:[#6]:[#6]:[#16]:1)-[#6] # query=CHEMBL190689 num hits=2 minimum score=0.96 # Using CHEMBL190689 CHEMBL372927 612 . 1 45 49 0.01 [#6]-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#6]-1-[#6](-[#6]-[#6](-[#6]-1)-[#8]-[#6]:1:[#6]:[#6]:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6](=[#8])-[#6]-[#6]-1(-[#6]-[#6]-1)-[#6](=[#8])-[#8])=[#8])-[#6](-[#6])-[#6])=[#8])-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)=[#8] # query=CHEMBL565997 num hits=2 minimum score=0.96 # Using CHEMBL565997 CHEMBL566203 613 . 1 25 28 0.00 [#8]=[#7](-[#6]:1:[#6]:[#7]-2:[#6](-[#8]-[#6]-[#6](-[#6]-2)-[#8]-[#6]-[#6]:2:[#6]:[#6]:[#6](:[#16]:2)-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#7]:1)-[#8] # query=CHEMBL485 num hits=2 minimum score=1.00 # Using CHEMBL485 CHEMBL26254 614 . 1 22 26 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]-2:[#6]-3:[#6]:1-[#8]-[#6]-1-[#6]-3-3-[#6]-[#6]-[#7](-[#6](-[#6]-3-[#6]=[#6]-[#6]-1-[#8])-[#6]-2)-[#6] # query=CHEMBL1080191 num hits=2 minimum score=0.97 # Using CHEMBL1080191 CHEMBL1082109 615 . 1 34 38 0.00 [#6]-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6](-[#7]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#6]:1:[#6]:[#7]:2:[#6]:[#6]:[#7]:[#6]:2:[#6](:[#7]:1)-[#7]-[#6]-[#6]:1:[#6]:[#6]:[#7]:[#6]:[#6]:1)=[#8] # query=CHEMBL16221 num hits=2 minimum score=0.87 # Using CHEMBL16221 CHEMBL15997 616 . 1 22 25 0.00 [#8]=[#6]-1-[#6]-[#6](-[#7]-[#6]:2:[#6]-1:[#6]:[#6](:[#6]:[#6]:2)-[#7]-1-[#6]-[#6]-[#6]-[#6]-1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL416872 num hits=2 minimum score=0.98 # Using CHEMBL416872 CHEMBL62384 617 . 1 28 29 0.00 [#6]-[#8]-[#6](=[#8])-[#6]-[#6](-[#6]-[#7](-[#6])-[#6])-[#7]-[#6](=[#8])-[#6]-[#6]-1-[#6]-[#6](=[#7]-[#8]-1)-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](-[#7])=[#7] # query=CHEMBL1413659 num hits=2 minimum score=0.97 # Using CHEMBL1413659 CHEMBL1501656 618 . 1 27 29 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#8]-[#6])-[#6]=[#7]-[#7]-[#6]:1:[#7]:[#6](:[#6](:[#7]:[#7]:1)-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8] # query=CHEMBL1722188 num hits=2 minimum score=0.99 # Using CHEMBL1722188 CHEMBL1717239 619 . 1 25 26 0.06 [#8]=[#16](-[#6]:1:[#6]:[#6](-[#6](-[#7]-[#6]:2:[#6]:[#6]:[#6]:[#7]:[#6]:2)=[#8]):[#6]:[#6]:[#6]:1-[#6])(-[#7](-[#6]-[#6]-[#6])-[#6]-[#6])=[#8] # query=CHEMBL1497757 num hits=2 minimum score=0.87 # Using CHEMBL1497757 CHEMBL1335689 620 . 1 18 19 0.00 [#6]-[#6]:1:[#7](:[#7]:[#6](:[#6]:1)-[#7](=[#8])-[#8])-[#6]-[#6](-[#7]-[#6]:1:[#16]:[#6]:[#6]:[#7]:1)=[#8] # query=CHEMBL357782 num hits=2 minimum score=0.81 # Using CHEMBL357782 CHEMBL112427 621 . 1 16 17 0.07 [#6]:[#6]:[#6]:[#6]:[#6]-[#6]-[#16]-[#6]:1:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#8]:1 # query=CHEMBL283688 num hits=2 minimum score=1.00 # Using CHEMBL26051 CHEMBL283688 622 . 1 37 38 0.00 [#6]-[#6]-[#6]-[#6]-[#7](-[#6](=[#8])-[#6](-[#6]-[#6]-[#6]-[#7]=[#6](-[#7])-[#7])-[#7]-[#16](=[#8])(=[#8])-[#6]:1:[#6]:[#6]:[#6]:2:[#6]:[#6](:[#6](:[#6]:[#6]:2:[#6]:1)-[#8]-[#6])-[#8]-[#6])-[#6]-[#6](=[#8])-[#8] # query=CHEMBL82306 num hits=2 minimum score=0.96 # Using CHEMBL82306 CHEMBL78652 623 . 1 27 29 0.04 [#8]=[#6]-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6](-[#6]:2:[#6](:[#8]:[#6]:3:[#6]:[#6](:[#6]:[#6]:[#6]:3:[#6]:2-[#6])-[#8]-[#6](-[#7](-[#6])-[#6])=[#8])=[#8]):[#6]:1 # query=CHEMBL1215558 num hits=2 minimum score=0.94 # Using CHEMBL1215558 CHEMBL1215560 624 . 1 26 27 0.06 [#8]=[#6](-[#8]-[#6](-[#6])(-[#6])-[#6])-[#7]-[#7](-[#6]:1:[#7]:[#6](-[#6]#[#7]):[#7]:[#6]:[#6]:1-[Br])-[#6]-1-[#6]-[#6]-[#7](-[#6]=[#8])-[#6]-[#6]-1 # query=CHEMBL1897696 num hits=2 minimum score=0.92 # Using CHEMBL1897696 CHEMBL1602061 625 . 1 24 24 0.02 [#6]-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6](-[#7]-[#6]-[#6](-[#8]-[#6]-[#6](-[#7](-[#6]-[#6])-[#6]-[#6])=[#8])=[#8])=[#8] ## Total: 625/835.7s (0.7/s) Complete: 607/295.5s (2.1/s) Incomplete: 18/540.2s Fail: 0 Kill: 0 # query=CHEMBL1429075 num hits=2 minimum score=0.94 # Using CHEMBL1429075 CHEMBL1309285 626 . 1 23 25 0.00 [#8]-[#6](-[#6]-1-[#6]-2-[#6]-[#6](-[#6]=[#6]-2)-[#6]-1-[#6](-[#7]-[#7]-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#8])=[#8])=[#8])=[#8] # query=CHEMBL1819529 num hits=2 minimum score=1.00 # Using CHEMBL1819529 CHEMBL1819530 627 . 1 33 34 0.00 [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#8]-[#6]:1:[#6]:[#6](:[#6]:[#6](:[#6]:1)-[#6]=[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8])-[#8]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6] # query=CHEMBL601908 num hits=2 minimum score=1.00 # Using CHEMBL601908 CHEMBL590007 628 . 1 46 49 0.01 [#6]-[#6]-[#6]-[#6]-[#6]-[#8]-[#6](-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=[#8])-[#6](-[#6]-[#6]-[#6](=[#8])-[#8])-[#7]-[#6](=[#8])-[#6]:1:[#7]:[#6](:[#6]:[#6](:[#6]:1)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#7])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL1874017 num hits=2 minimum score=0.99 # Using CHEMBL1874017 CHEMBL1903536 629 . 1 25 27 0.00 [#6]-[#8]-[#6](=[#8])-[#6]:1:[#6](:[#16]:[#6]-2:[#6]:1-[#6]-[#6]-[#6]-2)-[#7]-[#6](=[#8])-[#6](=[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]#[#7] # query=CHEMBL406003 num hits=2 minimum score=0.92 # Using CHEMBL406003 CHEMBL408396 630 . 1 18 20 0.00 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-1-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1583753 num hits=2 minimum score=0.96 # Using CHEMBL1583753 CHEMBL1459274 631 . 1 30 33 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:2:[#6](:[#6]:1):[#7]:[#6](:[#6]:[#6]:2-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#16]-[#6]-[#6](-[#7]-[#6]-1-[#6]-[#6]-[#16](-[#6]-1)(=[#8])=[#8])=[#8] # query=CHEMBL540825 num hits=2 minimum score=0.89 # Using CHEMBL540825 CHEMBL542642 632 . 1 17 18 0.08 [#6]-[#6]-[#8]-[#7]=[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL151136 num hits=2 minimum score=0.81 # Using CHEMBL151136 CHEMBL346153 633 . 1 17 18 0.06 [#6]-[#7](-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6]-1)-[#6]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1352777 num hits=2 minimum score=0.87 # Using CHEMBL1352777 CHEMBL1568999 634 . 1 22 23 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#8]-[#6])-[#6]-[#6]-[#7]-[#6](-[#7]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)=[#8] # query=CHEMBL8735 num hits=2 minimum score=0.93 # Using CHEMBL8735 CHEMBL8912 635 . 1 21 23 0.00 [#8]=[#6](-[#6]:1:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1)-[#7]-[#6]-[#6]-[#6]-[#6]-[#7]:1:[#6]:[#6]:[#7]:[#6]:1 # query=CHEMBL1377586 num hits=2 minimum score=0.88 # Using CHEMBL1377586 CHEMBL1491209 636 . 1 27 30 1.96 [#8]=[#6](-[#7]-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#8]-1)-[#6]-[#16]-[#6]:1:[#7]:[#6](-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2 # query=CHEMBL590852 num hits=2 minimum score=1.00 # Using CHEMBL590852 CHEMBL601076 637 I 1 93 98 30.02 [#6]-[#6]-[#6](-[#6](-[#6](=[#8])-[#7]-[#6](-[#6](=[#8])-[#7]-[#6](-[#6](=[#8])-[#7]-[#6](-[#6](=[#8])-[#7]-[#6](-[#6](=[#8])-[#7]-[#6](-[#6](=[#8])-[#7]-[#6](-[#6](=[#8])-[#7])-[#6]-[#6]:1:[#6]:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]-[#6](=[#8])-[#7])-[#6]-[#6]:1:[#6]:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]:1:[#6]:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6])-[#6]-[#6]-[#6])-[#7]-[#6](=[#8])-[#6](-[#7]-[#6](=[#8])-[#6](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#7])-[#6]-[#6]-[#6](=[#8])-[#7])-[#6] # query=CHEMBL475018 num hits=2 minimum score=1.00 # Using CHEMBL475018 CHEMBL516232 638 . 1 29 32 0.08 [#6]-[#6]-[#6]-1(-[#8]-[#6]:2:[#6]:[#6](:[#6]:3-[#6]-4(-[#6](-[#6](=[#6](-[#6]=[#6]-4-[#8]-[#6]:3:[#6]:2-[#6](-[#7]-1)=[#8])-[#8])-[#6](=[#8])-[#6])=[#8])-[#6])-[#8])-[#6]-[#6] # query=CHEMBL37267 num hits=2 minimum score=0.95 # Using CHEMBL37267 CHEMBL291057 639 . 1 22 21 0.00 [#6]-[#8]-[#6](-[#6]-[#6]-[#6]-[#6](-[#6])-[#6]-[#6]=[#6]-[#6](=[#6]-[#6](-[#8]-[#6](-[#6])-[#6])=[#8])-[#6])(-[#6])-[#6] # query=CHEMBL1368051 num hits=2 minimum score=1.00 # Using CHEMBL1368051 CHEMBL1323282 640 . 1 38 41 0.01 [#6]-[#8]-[#6](=[#8])-[#6]-[#6]-[#6]-[#6]-1=[#6]-[#6]-2=[#6](-[#6](-[#6](-[#6](-[#6]-2=[#6]-[#7]-1-[#6]-[#6](-[#6])-[#6])=[#8])(-[#8]-[#6](=[#8])-[#6]-1-[#6]-[#6]-[#6]-[#6]-1)-[#6])=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL203351 num hits=2 minimum score=0.95 # Using CHEMBL203351 CHEMBL206336 641 . 1 20 22 0.00 [#6]-[#6]:1:[#6]:2:[#6](:[#6]:[#6](:[#6]:1)-[#8]):[#7]:[#6]:[#7](:[#6]:2=[#8])-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8] # query=CHEMBL1544007 num hits=2 minimum score=0.95 # Using CHEMBL1544007 CHEMBL1351810 642 . 1 20 22 0.00 [#6]-[#6]-[#6]-[#7]-[#6](-[#6]:1:[#6]:[#6]:[#6]:2:[#7]:[#6]-3:[#6](-[#6]-[#6](-[#6]-[#6]-3)-[#6]):[#6]:2:[#6]:1)=[#8] # query=CHEMBL263625 num hits=2 minimum score=0.97 # Using CHEMBL263625 CHEMBL268561 643 I 1 126 126 30.02 [#6]-[#6]-[#6](-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6]=[#8])-[#6])=[#8])-[#6](-[#8])-[#6])=[#8])-[#6]-[#6](-[#6])-[#6])=[#8])-[#7]-[#6](-[#6]-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6]-[#7]-[#6](-[#6](-[#7]-[#6](-[#6]-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#6]-[#6]-[#6]-[#7]=[#6](-[#7])-[#7])-[#7])=[#8])-[#6]-[#6](-[#6])-[#6])=[#8])-[#6])=[#8])-[#6]-[#6]-[#6])=[#8])-[#6]-[#6](-[#6])-[#6])=[#8])-[#6]-[#6](-[#6])-[#6])=[#8])-[#6]-[#6])=[#8])=[#8])-[#6])=[#8])=[#8])-[#6]-[#6](=[#8])-[#7])=[#8])-[#6]-[#6]:1:[#7]:[#6]:[#7]:[#6]:1)=[#8])-[#6])=[#8])-[#6])=[#8])=[#8])-[#6] # query=CHEMBL267899 num hits=2 minimum score=0.99 # Using CHEMBL267899 CHEMBL231703 644 . 1 44 46 0.01 [#6]-[#6](-[#6](-[#6](=[#8])-[#7]-[#6](-[#6](-[#6](=[#8])-[#7]-1-[#6]-[#6]-[#6]-[#6]-1-[#6](=[#8])-[#7])-[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6](=[#8])-[#6](-[#7]-[#6](=[#8])-[#6]-1-[#7]-[#6]-[#6]-[#6]-1)-[#6]-[#6]-[#6](=[#8])-[#7])-[#6] # query=CHEMBL158151 num hits=2 minimum score=0.89 # Using CHEMBL158151 CHEMBL155902 645 . 1 31 31 6.93 [#6]-[#6]-[#6](-[#6](-[#6](-[#6]-[#6]-[#6]-[#6](-[#8]-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[I])=[#8])-[#6])-[#6]-[#6])-[#6]-[#6]=[#6])-[#6](-[#6]-[#6]-[#6]-[#6])-[#6] # query=CHEMBL23456 num hits=2 minimum score=0.97 # Using CHEMBL23456 CHEMBL180330 646 . 1 21 23 0.00 [#6]-[#7]-[#6](-[#6]:1:[#7]:[#6]:2:[#6]:[#6]:[#6](:[#6]:[#6]:2:[#6]:1-[#16]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[Cl])=[#8] # query=CHEMBL8688 num hits=2 minimum score=0.99 # Using CHEMBL8688 CHEMBL8651 647 . 1 37 40 0.19 [#6]-[#6]-[#6]-[#7]-[#6](-[#6](-[#6](-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6](-[#6]-1-[#6]-[#6]:2:[#6]:[#6]:3-[#8]-[#6]-[#6]-[#8]-[#6]:3:[#6]:[#6]:2-[#16](-[#7]-1-[#6]-[#6])(=[#8])=[#8])=[#8])=[#8])=[#8] # query=CHEMBL1379975 num hits=2 minimum score=0.63 # Using CHEMBL1379975 CHEMBL1429529 648 . 1 9 9 0.01 [#6]-[#6]-[#7]-[#6]-[#6]:1:[#16]:[#6]:[#6]:[#6]:1 # query=CHEMBL1214767 num hits=2 minimum score=0.93 # Using CHEMBL1214767 CHEMBL1214685 649 . 1 29 32 0.00 [#7]#[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-1-[#7]=[#6](-[#6]-[#6]-1-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[F])-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](-[#8])=[#8] # query=CHEMBL1444219 num hits=2 minimum score=0.91 # Using CHEMBL1444219 CHEMBL1889479 650 . 1 28 30 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#8]-[#6]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](-[#6])-[#6])-[#6](-[#7](-[#6]-[#6]:1:[#7]:[#8]:[#6]:[#6]:1)-[#6])=[#8] ## Total: 650/905.1s (0.7/s) Complete: 630/304.8s (2.1/s) Incomplete: 20/600.2s Fail: 0 Kill: 0 # query=CHEMBL366457 num hits=2 minimum score=0.99 # Using CHEMBL366457 CHEMBL175507 651 . 1 19 20 0.02 [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]:1:[#7]:[#6](-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:[#6]:1=[#8] # query=CHEMBL171345 num hits=2 minimum score=0.91 # Using CHEMBL171345 CHEMBL404570 652 . 1 20 22 0.00 [Cl]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1532571 num hits=2 minimum score=0.92 # Using CHEMBL1532571 CHEMBL1605274 653 . 1 23 26 0.00 [#6]-[#6]:1:[#7]:[#7]:[#6](:[#6]:1-[#7]-1-[#6](-[#6]:2:[#6]:3:[#6](:[#6](:[#6]:[#6]:[#6]:3-[#6]-1=[#8])-[Br]):[#6]:[#6]:[#6]:2)=[#8])-[#6] # query=CHEMBL1452748 num hits=2 minimum score=0.97 # Using CHEMBL1452748 CHEMBL1450900 654 . 1 24 26 0.86 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6](-[#7]-2-[#6](-[#6]-[#6](-[#6]-2=[#8])-[#6]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2)=[#8]):[#6]:1)-[#8]-[#6] # query=CHEMBL348983 num hits=2 minimum score=0.92 # Using CHEMBL348983 CHEMBL163380 655 . 1 24 25 0.00 [#6]-[#6](-[#6]:1:[#6](:[#6]:[#6]:[#6](:[#6]:1)-[#8]-[#6]:1:[#6](:[#6]:[#6](:[#6]:[#6]:1-[Cl])-[#7]-[#6]-[#6](-[#8])=[#8])-[Cl])-[#8])-[#6] # query=CHEMBL523364 num hits=2 minimum score=0.97 # Using CHEMBL523364 CHEMBL522539 656 . 1 27 30 0.00 [#8]=[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6]-1=[#7]-[#6](-[#6]-[#7]-1)(-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[F])-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[F] # query=CHEMBL1428318 num hits=2 minimum score=0.85 # Using CHEMBL1428318 CHEMBL1438899 657 . 1 22 24 0.00 [#6]-[#16](=[#8])(=[#8])-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](-[#7]-1-[#6]-[#6]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]-1)=[#8] # query=CHEMBL185279 num hits=2 minimum score=0.97 # Using CHEMBL185279 CHEMBL184885 658 . 1 32 35 0.00 [#6]-[#6]:1:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6](:[#6]:1)-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](=[#8])(=[#8])-[#6]-[#6]-1-[#7]-[#6]-[#6]-[#6]-1-[#6](-[#7]-[#8])=[#8] # query=CHEMBL495686 num hits=2 minimum score=0.94 # Using CHEMBL495686 CHEMBL525745 659 . 1 25 27 0.57 [#6]-[#8]-[#6]:1:[#6]:[#6](-[#6](-[#6]:2:[#6]:[#6]:[#6](:[#16]:2)-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2)=[#8]):[#6]:[#6](:[#6]:1-[#8]-[#6])-[#8]-[#6] # query=CHEMBL238240 num hits=2 minimum score=0.94 # Using CHEMBL238240 CHEMBL445386 660 . 1 26 28 2.33 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:2:[#6](:[#6](:[#6](:[#7]:2-[#6](-[#6]:2:[#6]:[#6]:[#6](-[Cl]):[#6]:[#6]:2)=[#8])-[#6])-[#6]-[#6]-[#7]-[#6]=[#8]):[#6]:1 # query=CHEMBL1608412 num hits=2 minimum score=0.94 # Using CHEMBL1608412 CHEMBL1494297 661 . 1 24 24 0.46 [#6]-[#6]-[#8]-[#6](-[#6]:[#6](:[#6]-[#6](=[#8])-[#8]-[#6]-[#6](-[#7]-[#6]-[#6]:1:[#6]:[#6]:[#6](-[F]):[#6]:[#6]:1)=[#8])-[#6])=[#8] # query=CHEMBL1728337 num hits=2 minimum score=0.99 # Using CHEMBL1728337 CHEMBL1398291 662 . 1 24 26 0.00 [#6]-[#6]-[#6]-[#6]-[#7](-[#6](-[#6]-[#7]:1:[#7]:[#6]:[#6]:2:[#6](:[#6]:1=[#8]):[#7]:[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:2:1)-[#6])=[#8])-[#6] # query=CHEMBL1466373 num hits=2 minimum score=0.96 # Using CHEMBL1466373 CHEMBL1426716 663 . 1 22 24 0.63 [#6]-[#8]-[#6](-[#6](-[#16]-[#6]:1:[#7]:[#7]:2:[#6](:[#6]:[#6]:1):[#7]:[#7]:[#6]:2-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6])=[#8] # query=CHEMBL438593 num hits=2 minimum score=0.92 # Using CHEMBL438593 CHEMBL261650 664 I 1 36 41 30.01 [#8]=[#6](-[#6]-1-[#6](-[#6]-[#6]-2-[#6]-3-[#6]-[#6]-[#6]=4-[#6](=[#6]-3-[#6](-[#6]:3:[#6]:[#6]:[#6](-[#6](:[#7]):[#6]:[#6]:[#6]):[#6]:[#6]:3)-[#6]-[#6]-2-1-[#6])-[#6]-[#6]-[#6](-[#6]=4)=[#8])-[#6])-[#6]-1-[#6]-[#6]-1 # query=CHEMBL470814 num hits=2 minimum score=0.97 # Using CHEMBL470814 CHEMBL469761 665 . 1 32 36 0.00 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#7]:1:[#7]:[#7]:[#6]:2:[#6](:[#7]:[#6](:[#7]:[#6]:1:2)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6](-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#7])=[#8] # query=CHEMBL73836 num hits=2 minimum score=1.00 # Using CHEMBL72302 CHEMBL73836 666 . 1 17 19 0.00 [#6]-[#6]-[#6]-1=[#6](-[#6](-[#6](=[#6](-[#6]-1=[#8])-[#7]-1-[#6]-[#6]-1)-[#6])=[#8])-[#7]-1-[#6]-[#6]-1 # query=CHEMBL1328002 num hits=2 minimum score=0.88 # Using CHEMBL1328002 CHEMBL1456733 667 . 1 13 14 0.00 [#6]-[#6]:1:[#6](:[#7]:[#6]:2:[#7]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1-[#8])-[#8] # query=CHEMBL1357867 num hits=2 minimum score=0.86 # Using CHEMBL1357867 CHEMBL1702391 668 . 1 37 36 0.04 [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#8]-[#6])-[#6]-[#6]=[#6]-[#6]-[#6]-[#6](-[#7](-[#6]-[#6](=[#6]-[Cl])-[#6]-[#6](=[#6]-[#6](-[#7](-[#6](=[#8])-[#6])-[#6]-[#6]-[#8])=[#8])-[#8]-[#6])-[#6])=[#8] # query=CHEMBL38922 num hits=2 minimum score=0.95 # Using CHEMBL38922 CHEMBL1344802 669 . 1 25 26 0.01 [#6]-[#6]-[#8]-[#6](-[#6]:1:[#6](:[#6](:[#6](:[#7]:[#6]:1-[#6])-[#6])-[#6](=[#8])-[#8]-[#6]-[#6])-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#7])=[#8] # query=CHEMBL374767 num hits=2 minimum score=0.96 # Using CHEMBL374767 CHEMBL26890 670 . 1 16 17 0.03 [#6]-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#7](-[#6]:2:[#6]:[#6](:[#6]:[#6]:[#6]:2)-[Cl])-[#6]-[#6]-1 # query=CHEMBL427104 num hits=2 minimum score=1.00 # Using CHEMBL427104 CHEMBL223645 671 . 1 29 31 0.00 [#6]-[#6]-[#8]-[#6]-[#6]-[#7]:1:[#6](:[#7]:[#6](:[#6]:1-[#6]:1:[#6]:[#6]:[#7]:[#6](:[#6]:1)-[#7]-[#6](-[#6])=[#8])-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[F])-[#16]-[#6] # query=CHEMBL1472216 num hits=2 minimum score=0.93 # Using CHEMBL1472216 CHEMBL1501786 672 . 1 26 28 0.17 [#8]=[#6](-[#6]-1-[#6]-[#6]-[#7](-[#16](-[#6]:2:[#6](:[#7]:[#7]:[#6]:2-[#6])-[#6])(=[#8])=[#8])-[#6]-[#6]-1)-[#7]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#6] # query=CHEMBL1379034 num hits=2 minimum score=0.96 # Using CHEMBL1379034 CHEMBL1389375 673 . 1 32 33 0.04 [#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#8])-[#7]-[#6](-[#6]-1-[#6]-[#6]-[#6](-[#6]-[#7]-[#6](-[#6]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](-[#8]-[#6](-[#6])(-[#6])-[#6])=[#8])=[#8])-[#6]-[#6]-1)=[#8] # query=CHEMBL1330910 num hits=2 minimum score=0.98 # Using CHEMBL1330910 CHEMBL1336905 674 . 1 19 21 0.00 [#6]-[#6]-[#7]-[#6](-[#6]-[#7]-1-[#6]:2:[#6]:3:[#6](:[#6]:[#6]:[#6]:2):[#6]:[#6]:[#6]:[#6]:3-[#6]-1=[#8])=[#8] # query=CHEMBL237323 num hits=2 minimum score=0.84 # Using CHEMBL237323 CHEMBL236893 675 . 1 24 26 0.01 [#8]=[#6](-[#7]-[#6]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8])-[#6]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ## Total: 675/940.3s (0.7/s) Complete: 654/310.1s (2.1/s) Incomplete: 21/630.2s Fail: 0 Kill: 0 # query=CHEMBL70186 num hits=2 minimum score=0.99 # Using CHEMBL70186 CHEMBL68989 676 . 1 19 21 0.10 [#6]-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6]-2-[#6]:3:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:[#6]:3-[#6]-[#6]-[#6]-1-2 # query=CHEMBL421951 num hits=2 minimum score=0.93 # Using CHEMBL421951 CHEMBL147650 677 . 1 27 28 0.00 [#6]-[#6](-[#6](-[#7]-[#8])=[#8])-[#7](-[#6](-[#7]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[F])=[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7](=[#8])-[#8] # query=CHEMBL1472718 num hits=2 minimum score=0.98 # Using CHEMBL1472718 CHEMBL1340981 678 . 1 26 29 0.01 [#6](=[#8])-[#6]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](-[#6]-[#7]:1:[#7]:[#6](:[#7]:2:[#6]:3:[#6]:[#6]:[#8]:[#6]:3:[#6]:[#6]:2:[#6]:1=[#8])-[#6]-[#6])=[#8] # query=CHEMBL1524248 num hits=2 minimum score=0.95 # Using CHEMBL1524248 CHEMBL1877096 679 . 1 27 28 0.00 [#6]-[#6]-[#8]-[#6](-[#7]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#7](-[#6]-[#6]-[#7](-[#6])-[#6])-[#6](=[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6])-[#16])=[#8] # query=CHEMBL1867526 num hits=2 minimum score=0.96 # Using CHEMBL1867526 CHEMBL1399341 680 . 1 29 31 0.00 [#6]-[#7](-[#6](=[#8])-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-1-[#6](-[#6]-[#6]-[#6]-1)=[#8])-[#6]-[#6](=[#8])-[#7]-[#6]:1:[#6]:[#6]:[#6](:[#6](:[#6]:1-[F])-[F])-[F] # query=CHEMBL229534 num hits=2 minimum score=0.99 # Using CHEMBL229534 CHEMBL388638 681 . 1 25 26 0.00 [#6]-[#6](-[#7]-[#6](=[#8])-[#6](-[#6](=[#8])-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[Cl])=[#6]-[#7]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[Cl])-[#6] # query=CHEMBL342122 num hits=2 minimum score=1.00 # Using CHEMBL342122 CHEMBL139953 682 . 1 38 40 0.01 [#6]-[#6]-[#6](-[#6](=[#8])-[#7]-[#6](-[#6]-[#6]-1-[#6]-[#6]-[#7]-[#6]-1=[#8])-[#6]=[#6]-[#6](-[#8]-[#6](-[#6])-[#6])=[#8])-[#7]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1=[#8])-[#7]-[#6](=[#8])-[#6]:1:[#6]:[#6](:[#8]:[#7]:1)-[#6] # query=CHEMBL232643 num hits=2 minimum score=0.99 # Using CHEMBL232643 CHEMBL232645 683 . 1 35 38 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6](:[#6]:[#6]-2:[#6]:1-[#8]-[#6]-1(-[#6]-[#6]-[#6](-[#6](-[#6]-1-[#6]-2)(-[#6])-[#6])-[#8])-[#6])-[#6]=[#6]-[#6]:1:[#6]:[#6](:[#6](:[#6](:[#6]:1)-[#8])-[#6]-[#6]=[#6](-[#6])-[#6])-[#8] # query=CHEMBL222765 num hits=2 minimum score=0.93 # Using CHEMBL222765 CHEMBL105613 684 . 1 19 21 0.00 [#8]=[#6]:1:[#6]:[#6](:[#8]:[#6](:[#6]:1)-[#7]-1-[#6]-[#6]-[#8]-[#6]-[#6]-1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL582862 num hits=2 minimum score=0.91 # Using CHEMBL582862 CHEMBL322620 685 . 1 34 37 1.76 [#6]-[#6]-[#6]-[#6]-1-[#6]-[#6](-[#6]-2(-[#6]-[#6]-[#6]-3-[#6](-[#6]:4:[#6](:[#6]:[#7]:[#8]:4)-[#6]-[#6]-3(-[#6]-2-[#6]-[#6])-[#6])(-[#6])-[#6])-[#6])(-[#6]-[#6]-[#6]-1(-[#6](-[#8])=[#8])-[#6]-[#6])-[#6] # query=CHEMBL1735775 num hits=2 minimum score=0.86 # Using CHEMBL1735775 CHEMBL1453447 686 . 1 30 32 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[#8]-[#6]-[#6](=[#8])-[#7]-1-[#6]-[#6]-[#8]-[#6]-[#6]-1)-[#6](=[#8])-[#7]-[#7]-[#6](=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1893655 num hits=2 minimum score=0.91 # Using CHEMBL1893655 CHEMBL1520641 687 . 1 20 22 0.00 [#6]-[#6]-[#7]:1:[#6](:[#16]:[#6](:[#6]:1-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6] # query=CHEMBL219349 num hits=2 minimum score=0.95 # Using CHEMBL219349 CHEMBL403215 688 . 1 25 28 22.38 [#6]-[#6](-[#6]:1:[#6]:[#6]:[#6](-[#6]#[#7]):[#6]:[#7]:1)(-[#6](-[#7]-[#6]-1-[#6]-2-[#6]-[#6]-3-[#6]-[#6]-1-[#6]-[#6](-[#6]-3)(-[#6]-2)-[#6])=[#8])-[#6] # query=CHEMBL601776 num hits=2 minimum score=0.94 # Using CHEMBL601776 CHEMBL579127 689 . 1 25 28 0.00 [#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#6]:1:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6](:[#7]:1)-[#7]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#8]:1 # query=CHEMBL1886413 num hits=2 minimum score=0.93 # Using CHEMBL1886413 CHEMBL1434693 690 . 1 30 31 0.00 [#6]-[#6]-[#6]-[#7]:1:[#6](:[#6](:[#6](:[#7]:[#6]:1=[#8])=[#8])-[#6](=[#8])-[#6]-[#8]-[#6](=[#8])-[#6]-[#6]-[#7]-[#16](=[#8])(=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7] # query=CHEMBL1444229 num hits=2 minimum score=0.97 # Using CHEMBL1444229 CHEMBL1552061 691 . 1 27 30 0.00 [#6]-[#6]-[#8]-[#6](=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#7]-[#6](=[#8])-[#6]:1:[#8]:[#6]-2:[#6](-[#6]:3:[#7]:[#7]:[#6]:[#6]:3-[#6]-[#6]-2):[#6]:1-[#6] # query=CHEMBL1508784 num hits=2 minimum score=0.93 # Using CHEMBL1508784 CHEMBL1439648 692 . 1 17 17 0.03 [#6]-[#6]-[#6]-[#7]-[#16](-[#6]:1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#6])-[#7](=[#8])-[#8])(=[#8])=[#8] # query=CHEMBL1289773 num hits=2 minimum score=0.89 # Using CHEMBL1289773 CHEMBL596240 693 . 1 22 23 0.04 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](-[#6](-[#6]=[#6]-[#6]:2:[#6]:[#6]:[#6](:[#6]:[#6]:2-[Cl])-[Cl])=[#8]):[#6]:[#6]:1-[#8]-[#6] # query=CHEMBL438192 num hits=2 minimum score=1.00 # Using CHEMBL264808 CHEMBL438192 694 . 1 72 74 0.01 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#6]-1-[#7]-[#6](-[#6](-[#7]-[#6](-[#6]-[#7]-[#6](-[#6](-[#7]-[#6](-[#6]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](-[#6](-[#7]-[#6](-[#6](-[#6]-[#16]-[#16]-[#6]-[#6](-[#7]-[#6](-[#6](-[#7]-[#6]-1=[#8])-[#6])=[#8])-[#6](=[#8])-[#7])-[#7]-[#6](=[#8])-[#6])=[#8])-[#6]-[#6](=[#8])-[#7])=[#8])=[#8])-[#6]-[#6]-[#6]-[#7]=[#6](-[#7])-[#7])=[#8])=[#8])-[#6]-[#6](=[#8])-[#8])=[#8] # query=CHEMBL1338035 num hits=2 minimum score=1.00 # Using CHEMBL1338035 CHEMBL1473905 695 . 1 28 30 0.14 [#6]-[#6]-[#6]-[#7](-[#16](-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#7]-[#6](-[#6]-1-[#6]-[#16]-[#6]-2(-[#6]-[#6]-[#6](-[#7]-1-2)=[#8])-[#6])=[#8])(=[#8])=[#8])-[#6]-[#6] # query=CHEMBL1204861 num hits=2 minimum score=1.00 # Using CHEMBL31593 CHEMBL1204861 696 . 1 16 16 0.00 [#8]=[#6](-[#6]-[#7]-[#6]-[#6](-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8])-[#8] # query=CHEMBL137477 num hits=2 minimum score=1.00 # Using CHEMBL137477 CHEMBL139204 697 . 1 16 18 0.00 [Cl]-[#6]:1:[#6]:[#6]:2:[#6](:[#6](:[#6]:1-[Cl])-[Cl]):[#8]:[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:2:1 # query=CHEMBL1275847 num hits=2 minimum score=0.96 # Using CHEMBL1275847 CHEMBL295423 698 . 1 38 41 0.01 [#6]-[#8]-[#6]-1-[#6](-[#8]-[#6](-[#6](-[#6]-1-[#8]-[#6](=[#8])-[#6]:1:[#7]:[#6](:[#6]:[#6]:1)-[#6])-[#8])-[#8]-[#6]:1:[#6](:[#6]:2:[#8]:[#6](:[#6](:[#6](:[#6]:2:[#6]:[#6]:1)-[#8])-[#7]-[#6](=[#8])-[#6])=[#8])-[#6])(-[#6])-[#6] # query=CHEMBL1497693 num hits=2 minimum score=0.77 # Using CHEMBL1497693 CHEMBL1548401 699 . 1 18 20 0.00 [#6]-[#6]:1:[#6](:[#7]:[#6]:2:[#6](:[#7]:1):[#6]:[#6]:[#6]:[#6]:2)-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL375385 num hits=2 minimum score=0.98 # Using CHEMBL375385 CHEMBL83509 700 . 1 41 41 0.08 [#6]-[#8]-[#6](-[#6](-[#6](-[#6])-[#6])-[#7]-[#6](-[#6](-[#7]-[#6](-[#7](-[#6]-[#6](-[#6](-[#7]-[#6](-[#8]-[#6](-[#6])(-[#6])-[#6])=[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8])-[#6]-[#6])=[#8])-[#6]-[#6](-[#6])-[#6])=[#8])=[#8] ## Total: 700/964.9s (0.7/s) Complete: 679/334.7s (2.0/s) Incomplete: 21/630.2s Fail: 0 Kill: 0 # query=CHEMBL1489334 num hits=2 minimum score=0.97 # Using CHEMBL1489334 CHEMBL1898576 701 . 1 14 16 0.00 [#6]-[#6]:1:[#6]:[#6]:[#6]:2:[#7]:[#6]-3:[#7](-[#6]-[#6]-[#6]-[#7]-3):[#6]:2:[#6]:1 # query=CHEMBL1418465 num hits=2 minimum score=0.88 # Using CHEMBL1418465 CHEMBL1458334 702 . 1 27 29 0.04 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6](-[#6]=[#6]-[#6](-[#7]-[#6]:2:[#6]:[#6]:[#6]:[#6](-[#16](-[#7]-3-[#6]-[#6]-[#6]-[#6]-3)(=[#8])=[#8]):[#6]:2)=[#8]):[#6]:1 # query=CHEMBL1765345 num hits=2 minimum score=0.88 # Using CHEMBL1765345 CHEMBL326115 703 . 1 43 44 0.01 [#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](=[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](-[#15](=[#8])(-[#8])-[#8])(-[F])-[F])-[#6]-[#6](=[#8])-[#8])=[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](-[#15](=[#8])(-[#8])-[#8])(-[F])-[F])=[#8] # query=CHEMBL430230 num hits=2 minimum score=0.97 # Using CHEMBL430230 CHEMBL261447 704 . 1 29 32 0.00 [#7]#[#6]-[#6]:1:[#6](:[#7]:[#6](:[#7]:[#6]:1-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL331711 num hits=2 minimum score=0.93 # Using CHEMBL331711 CHEMBL122952 705 . 1 24 26 13.06 [#8]-[#6](-[#6]-[#7]-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])-[#6]-[#7]:1:[#6]:[#7]:[#6]:2:[#7]:[#6](:[#7]:[#6](:[#6]:1:2)-[#8])-[#7] # query=CHEMBL282195 num hits=2 minimum score=0.98 # Using CHEMBL282195 CHEMBL282376 706 . 1 26 29 6.75 [#6]-[#6]-[#7]-1-[#6](-[#7](-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-1-2)-[#6]-1-[#6]-[#6]-[#7](-[#6]-2-[#6]-[#6]-[#6](-[#6]-[#6]-2)-[#6]-[#6])-[#6]-[#6]-1)=[#8] # query=CHEMBL1702304 num hits=2 minimum score=0.95 # Using CHEMBL1702304 CHEMBL1315553 707 . 1 28 31 0.00 [#6]-[#6]:1:[#6](:[#6](:[#7]:[#8]:1)-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[Cl])-[#6](-[#8]-[#6]-[#6]:1:[#8]:[#6](:[#7]:[#7]:1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL370958 num hits=2 minimum score=0.98 # Using CHEMBL370958 CHEMBL373121 708 . 1 28 30 0.00 [#6]-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#6]:1:[#6](:[#6](:[#7]:[#6]:2:[#6]:[#6]:[#6](:[#6]:[#6]:1:2)-[#6](-[F])(-[F])-[F])-[#8])-[#6]-[#6]-[#8])-[Cl] # query=CHEMBL1543538 num hits=2 minimum score=0.92 # Using CHEMBL1543538 CHEMBL1303312 709 . 1 15 16 0.00 [#6]:1:[#6]:[#6](:[#6](:[#6](:[#6]:1)-[#7]-[#6]-1=[#7]-[#6]-[#6]-[#6]-[#16]-1)-[#6])-[#6] # query=CHEMBL611900 num hits=2 minimum score=0.99 # Using CHEMBL611900 CHEMBL1807854 710 . 1 25 28 0.00 [#6]-[#6]-1-[#8]-[#6](-[#6](-[#6]-1-[#8])-[#8])-[#7]:1:[#6]:[#7]:[#6]:2:[#6](:[#7]:[#6](:[#7]:[#6]:1:2)-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7] # query=CHEMBL1717666 num hits=2 minimum score=0.97 # Using CHEMBL1717666 CHEMBL1444705 711 . 1 32 35 0.00 [#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]:1:[#6](:[#7]:[#7]:[#6]:1-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#16]-[#6]-[#6](=[#8])-[#7]-[#6]-[#6]-[#7]-1-[#6](-[#6]-[#16]-[#6]-1=[#8])=[#8] # query=CHEMBL267853 num hits=2 minimum score=0.83 # Using CHEMBL267853 CHEMBL1578139 712 . 1 22 24 0.05 [#6]:[#6]:[#6]:[#7]:[#6]:1:[#7]:[#6]:[#6](:[#7]:1)-[#6]-[#7]-1-[#6]-[#6]-[#7](-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1 # query=CHEMBL167462 num hits=2 minimum score=0.99 # Using CHEMBL167462 CHEMBL407508 713 . 1 44 50 0.01 [#8]-[#6]:1:[#6]:[#6]:[#6]:2:[#16]:[#6](:[#6](:[#6]:2:[#6]:1)-[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6]-1-[#6](-[#6]-[#6]-[#6]-[#6]-1)-[#7]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6]-1 # query=CHEMBL533358 num hits=2 minimum score=0.97 # Using CHEMBL533358 CHEMBL528945 714 . 1 27 30 0.00 [#8]=[#6](-[#7]-[#6]-1-[#6]-[#6]-[#7](-[#6]-1)-[#6]:1:[#6]:2:[#6](:[#6]:[#6]:[#6]:[#6]:2):[#7]:[#6]:[#6]:1)-[#7]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6] # query=CHEMBL343334 num hits=2 minimum score=0.96 # Using CHEMBL343334 CHEMBL138756 715 . 1 25 27 0.10 [#8]=[#6](-[#7]-[#6]-1-[#6]:2:[#6]:[#6](:[#6]:[#6]:[#6]:2-[#8]-[#6](-[#6]-1-[#8])(-[#6])-[#6])-[#6]=[#8])-[#6]:1:[#6]:[#6]:[#6](-[F]):[#6]:[#6]:1 # query=CHEMBL1378900 num hits=2 minimum score=0.89 # Using CHEMBL1378900 CHEMBL1601968 716 . 1 25 27 0.29 [#8]=[#6](-[#6]:1:[#6]:[#6](:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#8])-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7](-[#6]-[#6])-[#6]-[#6] # query=CHEMBL1486163 num hits=2 minimum score=0.97 # Using CHEMBL1486163 CHEMBL1501398 717 . 1 25 28 0.09 [#8](-[#6]:1:[#6]:[#6]:[#6](-[#7]-[#6]-2-[#6]:3:[#6]:[#6]:[#6]:[#6]:[#6]:3-[#16]-[#6]-[#6]:3:[#6]:[#6]:[#6]:[#6]:[#6]:3-2):[#6]:[#6]:1)-[#6]-[#6] # query=CHEMBL1609180 num hits=2 minimum score=0.84 # Using CHEMBL1609180 CHEMBL568348 718 . 1 16 17 0.00 [#6]-[#8]-[#6]:1:[#6]:2:[#8]:[#6](:[#6](:[#6]:[#6]:2:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#8])=[#8] # query=CHEMBL58506 num hits=2 minimum score=0.97 # Using CHEMBL58506 CHEMBL59279 719 . 1 21 23 0.00 [#6]-[#6](=[#6]-[#6]-[#7]-1-[#6]-[#6]:2:[#6](:[#6]:[#6]:[#6]:3:[#7]:[#6](:[#7](-[#6]-[#6]-1-[#6]):[#6]:2:3)-[#16])-[#6])-[#6] # query=CHEMBL551602 num hits=2 minimum score=0.99 # Using CHEMBL551602 CHEMBL550516 720 . 1 21 23 0.00 [#6]-[#6]-[#7]:1:[#7]:[#6](:[#7](:[#6]-2:[#6](:[#7](:[#6](:[#7]:[#6]:1-2)=[#8])-[#6])=[#8])-[#8])-[#6]:1:[#7]:[#6]:[#6]:[#6]:1 # query=CHEMBL539222 num hits=2 minimum score=0.97 # Using CHEMBL539222 CHEMBL1645594 721 . 1 60 62 0.01 [#6]-[#6]-[#6]-1-[#8]-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6]-[#6](-[#6]-[#7](-[#6](-[#6](-[#6]-1(-[#8])-[#6])-[#8])-[#6])-[#6]-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]#[#7])-[#6](-[#7]-[#6]-[#6]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#16])-[#6])(-[#8])-[#6])-[#8]-[#6]-1-[#8]-[#6](-[#6]-[#6](-[#6]-1-[#8])-[#7](-[#6])-[#6])-[#6])-[#6])-[#8])-[#6])=[#8] # query=CHEMBL1886628 num hits=2 minimum score=0.95 # Using CHEMBL1886628 CHEMBL1904416 722 . 1 22 24 0.00 [#6]:1:[#6]:[#8]:[#6](:[#6]:1)-[#6](=[#8])-[#7]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#6](=[#8])-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL254850 num hits=2 minimum score=0.97 # Using CHEMBL254850 CHEMBL252765 723 . 1 18 20 0.00 [#6]-[#16]-[#6]:1:[#6]:[#6]:[#6]:2:[#7]:[#6](:[#6]:[#7]:2:[#6]:1)-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7] # query=CHEMBL433106 num hits=2 minimum score=0.95 # Using CHEMBL433106 CHEMBL70686 724 . 1 41 44 5.07 [#6]:[#6]:[#6](:[#8])-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#6](-[#6](-[#7]-[#6](-[#6](=[#8])-[#8])-[#6]-[#6]:1:[#6]:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)=[#8])-[#7](-[#6](-[#6]:1:[#6]:[#6](:[#6]:[#6](:[#6]:1)-[#6])-[#6])=[#8])-[#6] # query=CHEMBL1438004 num hits=2 minimum score=0.92 # Using CHEMBL1438004 CHEMBL1365816 725 . 1 20 21 0.00 [#6]-[#6]-[#6]-[#6]-[#6]:1:[#7](:[#6](:[#7]:[#7]:1)-[#16]-[#6]-[#6](-[#7]-[#6]:1:[#16]:[#6]:[#6]:[#7]:1)=[#8])-[#6] ## Total: 725/990.4s (0.7/s) Complete: 704/360.2s (2.0/s) Incomplete: 21/630.2s Fail: 0 Kill: 0 # query=CHEMBL1872500 num hits=2 minimum score=0.97 # Using CHEMBL1872500 CHEMBL1905786 726 . 1 24 27 0.00 [#8]-[#6]:1:[#6]-2:[#6](-[#6]-[#6](-[#8]-[#6]-2-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2):[#7]:[#6](:[#7]:1)-[#16] # query=CHEMBL111976 num hits=2 minimum score=0.93 # Using CHEMBL111976 CHEMBL113315 727 . 1 23 24 0.00 [#6]-[#6](=[#8])-[#16]-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1-[#6](=[#8])-[#7](-[#6]-1-[#6]-[#6]-[#6]-[#6]-1)-[#6]-[#6](=[#8])-[#8])-[#6] # query=CHEMBL1322576 num hits=2 minimum score=0.97 # Using CHEMBL1322576 CHEMBL1304025 728 . 1 26 29 0.00 [#6]:1:[#6]:[#8]:[#6](:[#6]:1)-[#6](=[#8])-[#7]-1-[#6](-[#6]-[#6]:2:[#6](-[#6]-1):[#6]:[#6]:[#6]:[#6]:2)-[#6](=[#8])-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL293291 num hits=2 minimum score=0.98 # Using CHEMBL293291 CHEMBL293070 729 I 1 25 27 30.00 [#6]-[#6]-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6](-[#7]-[#6](-[#6]:2:[#7]:[#7](:[#6]:3:[#6]:2:[#6]:[#6]:[#6]:[#6]:3)-[#6](-[#6])-[#6])=[#8])-[#6]-[#6]-1 # query=CHEMBL81672 num hits=2 minimum score=0.97 # Using CHEMBL81672 CHEMBL80102 730 . 1 33 34 0.00 [#6]-[#6](-[#6]-[#6](-[#6](=[#8])-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6](=[#8])-[#6](-[#7]-[#6](-[#6](=[#8])-[#8])-[#6])-[#6]-[#6]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#8])-[#6] # query=CHEMBL586510 num hits=2 minimum score=0.96 # Using CHEMBL586510 CHEMBL548124 731 . 1 27 30 0.03 [#6]-[#7]-[#6]-[#6]:1:[#6]:[#6]:[#6](-[#6]:2:[#6]:[#6]:[#6]:3:[#6](:[#7]:[#6]:[#6]:[#6]:3-[#7]-[#6]:3:[#6]:[#6]:[#6](-[Cl]):[#6]:[#6]:3-[F]):[#6]:2):[#8]:1 # query=CHEMBL1475601 num hits=2 minimum score=0.92 # Using CHEMBL1475601 CHEMBL1864492 732 . 1 25 27 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#6](=[#8])-[#8]-[#6]-[#6](=[#8])-[#7]-1-[#6]-[#6]-[#6]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]-1:2 # query=CHEMBL1381565 num hits=2 minimum score=0.80 # Using CHEMBL1381565 CHEMBL1482026 733 . 1 16 16 0.00 [#6]-[#7](-[#6]=[#6]-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#7](=[#8])-[#8])=[#8])-[#6] # query=CHEMBL355673 num hits=2 minimum score=0.98 # Using CHEMBL355673 CHEMBL170597 734 . 1 19 19 0.03 [#6]-[#6](-[#6](-[#7]-1-[#6]-[#6](-[#16]-[#6]-[#6])(-[#16]-[#6])-[#6]-[#6]-1-[#6](=[#8])-[#8])=[#8])-[#6]-[#16] # query=CHEMBL552449 num hits=2 minimum score=0.99 # Using CHEMBL552449 CHEMBL560443 735 . 1 26 28 0.00 [#6]-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:2:[#6](:[#7]:[#6]:[#7]:[#6]:1:2)-[#7]-[#6]-[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](-[#6])(-[#6])-[#6] # query=CHEMBL314387 num hits=2 minimum score=0.99 # Using CHEMBL314387 CHEMBL85576 736 . 1 34 36 0.00 [#6]-[#6]-[#6](-[#8]-[#6]-[#6]-[#7](-[#7]=[#7]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[Cl])-[#6]:1:[#6](:[#7]:[#6](:[#7]:[#6]:1-[#6]-[#6])-[#7])-[#7])-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL504080 num hits=2 minimum score=0.93 # Using CHEMBL504080 CHEMBL500847 737 . 1 73 83 0.01 [#7]-[#6](-[#6](-[#7]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]:1:[#6]:2:[#6]:[#6]:[#6](:[#6](:[#6]:3:[#6]:[#6]:[#6](:[#6](:[#6]:4:[#6]:[#6]:[#6](:[#6](:[#6]:5:[#6]:[#6]:[#6]:1:[#7]:5)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1):[#7]:4)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1):[#7]:3)-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#6](=[#8])-[#6]-[#7]:1:[#6]:[#6](:[#6](:[#7]:[#6]:1=[#8])=[#8])-[F]):[#7]:2)=[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1511903 num hits=2 minimum score=0.87 # Using CHEMBL1511903 CHEMBL1353723 738 . 1 23 26 0.00 [#6]:1:[#6]:[#6]:[#6]:2:[#7]:[#6](:[#7]:[#6]:2:[#6]:1)-[#16]-[#6]-[#6](-[#7]-[#6]:1:[#6]:[#6]:[#6]-2:[#6](-[#6]-[#6]-[#6]-2):[#6]:1)=[#8] # query=CHEMBL1887552 num hits=2 minimum score=0.99 # Using CHEMBL1887552 CHEMBL1879948 739 . 1 24 25 0.25 [#6]-[#6]-[#6]-1-[#6](-[#6](-[#7]-[#6](-[#6])=[#8])-[#6](-[#6](-[#6]-1=[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6])-[#6]-[#6] # query=CHEMBL1570953 num hits=2 minimum score=0.89 # Using CHEMBL1570953 CHEMBL1518597 740 . 1 17 17 0.01 [#6]-[#6]-[#6]-[#6](-[#6](-[#7]-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#8]-[#6]-[#6]-1)=[#8])-[#6]-[#6] # query=CHEMBL256491 num hits=2 minimum score=0.95 # Using CHEMBL256491 CHEMBL408907 741 . 1 23 25 0.00 [#6]-[#6](-[#6]-1-[#6]-[#8]-[#6]:2:[#6](-[#6]-1-[#6]#[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1):[#6]:[#6](:[#6]:[#6]:2)-[F])(-[F])-[#6] # query=CHEMBL181203 num hits=2 minimum score=0.98 # Using CHEMBL181203 CHEMBL426425 742 . 1 18 19 0.04 [#8]=[#6](-[#6]:1:[#6]:[#6]:[#6](-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:1)-[#7]-[#6]-[#6]-[#6] # query=CHEMBL1444509 num hits=2 minimum score=0.92 # Using CHEMBL1444509 CHEMBL1606987 743 . 1 26 27 0.81 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](-[#6]-[#7]-[#6](-[#6](-[#6](=[#8])-[#7]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#7]-[#6](=[#8])-[#6])=[#8]):[#6]:[#6]:1 # query=CHEMBL71014 num hits=2 minimum score=0.98 # Using CHEMBL71014 CHEMBL70639 744 . 1 27 28 0.18 [#6]-[#7]-[#6](-[#6](-[#6]-[#6]:1:[#6]:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#7]-[#6](-[#6](-[#8]-[#6]-[#6])-[#6]-[#6](-[#7]-[#8])=[#8])=[#8])=[#8] # query=CHEMBL406096 num hits=2 minimum score=1.00 # Using CHEMBL406096 CHEMBL285210 745 I 1 34 38 30.01 [#6]-[#8]-[#6](-[#6]:1:[#6](-[#6](-[F])(-[F])-[F]):[#7]:[#6]:2:[#6]:1:[#6]:1-[#6](-[#6]-[#7](-[#6](-[#6]:3:[#6]:[#6]:4:[#6]:[#6]:[#6]:[#6]:[#6]:4:[#7]:3)=[#8])-[#6]:1:[#6]:[#6]:2-[#8])-[#6]-[Cl])=[#8] # query=CHEMBL593872 num hits=2 minimum score=0.98 # Using CHEMBL593872 CHEMBL609004 746 . 1 21 22 0.01 [#6]-[#8]-[#6](-[#6]-1=[#6](-[#7]-[#6](=[#6](-[#6]-1-[#6]:1:[#16]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#8]-[#6])-[#6])-[#6])=[#8] # query=CHEMBL304837 num hits=2 minimum score=1.00 # Using CHEMBL304088 CHEMBL304837 747 . 1 28 31 0.00 [#6]-[#6](-[#6]-1-[#6](-[#7]-2-[#6]-1-[#16]-[#6](=[#6]-2-[#6](=[#8])-[#8])-[#6]-[#8]-[#6](=[#8])-[#6]:1:[#6]:[#6]:2:[#6](:[#6]:[#6]:1):[#6]:[#6]:[#6]:[#6]:2)=[#8])-[#8] # query=CHEMBL607523 num hits=2 minimum score=0.97 # Using CHEMBL607523 CHEMBL607521 748 . 1 26 28 0.00 [#8]=[#6](-[#6]:1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[#8])-[#8])-[#6]=[#6]-[#7]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)(-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[Br])-[#8] # query=CHEMBL571233 num hits=2 minimum score=0.93 # Using CHEMBL571233 CHEMBL1406261 749 . 1 25 27 0.00 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](=[#8])-[#6]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6](=[#8])-[#8])=[#8] # query=CHEMBL1602988 num hits=2 minimum score=0.87 # Using CHEMBL1602988 CHEMBL1301929 750 . 1 22 24 0.00 [#6]-[#8]-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6](-[#6]-[#8]-[#6]:1:[#6]:[#6]-2:[#6](-[#8]-[#6]-[#8]-2):[#6]:[#6]:1)=[#8] ## Total: 750/1051.9s (0.7/s) Complete: 727/361.6s (2.0/s) Incomplete: 23/690.3s Fail: 0 Kill: 0 # query=CHEMBL122282 num hits=2 minimum score=0.50 # Using CHEMBL122282 CHEMBL1766834 751 . 1 9 8 0.01 [#6]-[#7]-[#6](-[#7](-[#6]-[#6])-[#6]=[#8])=[#8] # query=CHEMBL144955 num hits=2 minimum score=0.89 # Using CHEMBL144955 CHEMBL145540 752 . 1 13 14 0.00 [#6]-[#6]:1:[#6]:2:[#7]:[#6](:[#8]:[#6](:[#6]:2:[#6]:[#6]:[#6]:1)=[#8])-[#6] # query=CHEMBL501751 num hits=2 minimum score=0.95 # Using CHEMBL501751 CHEMBL497739 753 . 1 32 36 0.00 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](=[#6]-1-[#6](-[#7]-[#6]:2:[#6]:[#6](:[#6]:[#6]:[#6]-1:2)-[#7])=[#8])-[#7]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1 # query=CHEMBL1240606 num hits=2 minimum score=0.94 # Using CHEMBL1240606 CHEMBL1240605 754 I 1 51 50 30.02 [#6]-[#6]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6]-[#6](=[#8])-[#7])=[#8])-[#6])=[#8])-[#6])=[#8])-[#6]-[#6]:[#6])=[#8])-[#6]-[#6])=[#8])-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#6])-[#7])=[#8])-[#6])=[#8])-[#6](-[#6])-[#6])=[#8] # query=CHEMBL351785 num hits=2 minimum score=0.94 # Using CHEMBL351785 CHEMBL177661 755 . 1 23 25 0.00 [#6]-[#7](-[#6](-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#6]-[#6]:1:[#6]:[#6]:2:[#6](:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:1)=[#8])-[#8] # query=CHEMBL1864290 num hits=2 minimum score=0.86 # Using CHEMBL1864290 CHEMBL1508599 756 . 1 18 20 0.07 [#6]:1:[#6]:[#6]:[#6](-[#6]-[#7]-2-[#6]-[#6](=[#8])-[#7]-3-[#6](-[#6]-[#16]-[#6]-3)-[#6]-2=[#8]):[#6]:[#6]:1 # query=CHEMBL1644999 num hits=2 minimum score=0.97 # Using CHEMBL1644999 CHEMBL1644998 757 . 1 26 31 0.00 [#8]-[#6]:1:[#6]:[#6]:[#6]:2:[#6]-3:[#6](-[#6]-[#7]-4-[#6](-[#6]-3-[#8])-[#6]-[#6]-[#6]-4):[#6]:3:[#6]:[#6]-4:[#6](-[#8]-[#6]-[#8]-4):[#6]:[#6]:3:[#6]:2:[#6]:1 # query=CHEMBL122855 num hits=2 minimum score=1.00 # Using CHEMBL122855 CHEMBL123208 758 . 1 36 40 0.17 [#6]-[#6]-[#8]-[#6](-[#6]=[#6]-1-[#7](-[#6](-[#6]-2-[#6](-[#6]=[#6]-[#6](-[#6]-2-1)-[#6])-[#6])=[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6](-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]:2:[#7]:[#7]:[#7]:[#7]:2):[#6]:[#6]:1)=[#8] # query=CHEMBL1364892 num hits=2 minimum score=0.92 # Using CHEMBL1364892 CHEMBL1545974 759 . 1 30 33 0.00 [#6]-[#6]:1:[#6]:[#6](:[#7]:[#8]:1)-[#6](-[#7]-1-[#6]-[#6](-[#6]-[#6]-[#6]-1)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6](-[F])(-[F])-[F])=[#8] # query=CHEMBL558092 num hits=2 minimum score=0.63 # Using CHEMBL558092 CHEMBL271578 760 . 1 13 13 0.01 [#6]-[#6]:1:[#6]:[#6]:[#6](-[#7]-[#6](-[#7]-[#6]-[#6])=[#7]):[#6]:[#6]:1 # query=CHEMBL49017 num hits=2 minimum score=0.95 # Using CHEMBL49017 CHEMBL49503 761 . 1 25 28 0.00 [#8]=[#6](-[#6]:1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#6]:1:[#7]:[#6](:[#6]:[#6]:1)-[#6]:1:[#8]:[#6]:2:[#6](:[#6]:[#6]:[#6]:[#6]:2:[#6]:1)-[Cl])-[F])-[#8] # query=CHEMBL525768 num hits=2 minimum score=0.67 # Using CHEMBL525768 CHEMBL397738 762 . 1 17 17 0.00 [#6]-[#6](-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#16](=[#8])(=[#8])-[#6](-[F])(-[F])-[F])-[#6] # query=CHEMBL1270393 num hits=2 minimum score=0.99 # Using CHEMBL1270393 CHEMBL1270586 763 . 1 28 30 1.03 [#6]-[#6]-[#8]-[#6](-[#6](=[#6]-[#6](-[#6]:1:[#6]:[#7](:[#6]:2:[#6]:[#6]:[#6]:[#6](:[#6]:1:2)-[#8])-[#6]-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#6])=[#8])-[#8])=[#8] # query=CHEMBL1875140 num hits=2 minimum score=1.00 # Using CHEMBL1875140 CHEMBL1373782 764 . 1 13 12 0.00 [#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#6]-[#6]-[#6]-[#6](-[#8])=[#8])-[#8] # query=CHEMBL1508747 num hits=2 minimum score=0.79 # Using CHEMBL1508747 CHEMBL1378951 765 . 1 15 15 0.00 [#6]-[#6](=[#8])-[#16]-[#6]-[#6]-[#6](=[#8])-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL549802 num hits=2 minimum score=0.93 # Using CHEMBL549802 CHEMBL562014 766 . 1 26 28 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#8]-[#6])-[#6]:1:[#8]:[#6](:[#7]:[#7]:1)-[#6]-[#6]-[#6](-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6])=[#8] # query=CHEMBL1736605 num hits=2 minimum score=0.97 # Using CHEMBL1736605 CHEMBL1457440 767 . 1 24 26 0.00 [#8]=[#6](-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#7]-1-[#6](-[#7]-[#6]-2(-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-2)-[#6]-1=[#8])=[#8] # query=CHEMBL120905 num hits=2 minimum score=0.98 # Using CHEMBL120905 CHEMBL121255 768 . 1 43 47 0.01 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#6](-[#7]-[#6]:1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#6](-[#6]=[#6]-[#6]:1:[#8]:[#6](:[#6]:[#6]:1)-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7](=[#8])-[#8])=[#8])-[#6](=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL1473416 num hits=2 minimum score=0.91 # Using CHEMBL1473416 CHEMBL1874417 769 . 1 18 20 0.51 [#6]-[#6]:1:[#6]:[#6](:[#7]:2:[#6]:[#7]:[#7]:[#6]:2:[#7]:1)-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6] # query=CHEMBL1420723 num hits=2 minimum score=0.93 # Using CHEMBL1420723 CHEMBL1545731 770 . 1 28 31 0.01 [#7]-[#7]:1:[#6](:[#7]:[#7]:[#6]:1-[#16]-[#6]-[#6](-[#7]-1-[#6]-[#6](-[#7]-[#6]:2:[#6]-1:[#6]:[#6]:[#6]:[#6]:2)=[#8])=[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL106893 num hits=2 minimum score=0.93 # Using CHEMBL106893 CHEMBL322164 771 . 1 16 17 0.00 [#6]-[#16]-[#6]:1:[#6]:[#6](:[#6](:[#16]:1)-[#6](-[#8])=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1571413 num hits=2 minimum score=0.97 # Using CHEMBL1571413 CHEMBL1324928 772 . 1 28 30 0.05 [#6]-[#6]-[#7](-[#6](-[#6]-[#8]-[#6]:1:[#6]:[#6]:2-[#6](-[#6]-[#6]-3(-[#8]-[#6]:2:[#6]:[#6]:1)-[#6]-[#6]-[#7](-[#6](=[#8])-[#6])-[#6]-[#6]-3)=[#8])=[#8])-[#6]-[#6] # query=CHEMBL425111 num hits=2 minimum score=0.99 # Using CHEMBL425111 CHEMBL517110 773 . 1 31 34 0.00 [#6]-[#6](=[#8])-[#8]-[#6]-1-[#6]=[#6]-2-[#6]:3:[#6]:[#6]-4:[#6](-[#8]-[#6]-[#8]-4):[#6](:[#6]:3-[#6](-[#7]-[#6]-2-[#6](-[#6]-1-[#8]-[#6](=[#8])-[#6])-[#8]-[#6](=[#8])-[#6])=[#8])-[#8] # query=CHEMBL1471273 num hits=2 minimum score=0.96 # Using CHEMBL1471273 CHEMBL1393508 774 . 1 21 23 0.00 [#6]-[#8]-[#6](-[#6]-[#16]-[#6]:1:[#6]:[#6]:[#6]:2:[#7](:[#6](:[#7]:[#7]:2)-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#7]:1)=[#8] # query=CHEMBL458803 num hits=2 minimum score=0.99 # Using CHEMBL458803 CHEMBL458966 775 . 1 23 24 5.92 [#8]-[#6](-[#6](-[#6]-[#6]-[#6](=[#8])-[#8])-[#7]-[#16](-[#6]:1:[#6]:[#6]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1)(=[#8])=[#8])=[#8] ## Total: 775/1089.7s (0.7/s) Complete: 751/369.4s (2.0/s) Incomplete: 24/720.3s Fail: 0 Kill: 0 # query=CHEMBL489192 num hits=2 minimum score=0.92 # Using CHEMBL489192 CHEMBL522789 776 . 1 35 38 0.31 [#6]-[#7](-[#6](-[#6]-[#7]-[#6](-[#6]:1:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7]:1-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])=[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6](-[#6](:[#7]:[#6]):[#7]):[#6]:[#6]:1 # query=CHEMBL579611 num hits=2 minimum score=0.98 # Using CHEMBL579611 CHEMBL527472 777 . 1 20 21 0.04 [#6]-[#6]-[#6](-[#6]:1:[#6]:[#6]:[#6](-[#7]-2-[#6](=[#7]-[#6](=[#7]-[#6]-2(-[#6])-[#6])-[#7])-[#7]):[#6]:[#6]:1)-[#6] # query=CHEMBL525542 num hits=2 minimum score=0.87 # Using CHEMBL525542 CHEMBL525182 778 . 1 21 23 0.00 [#8]=[#6]-1-[#7]-[#7]=[#6](-[#6]-[#6]-1)-[#6]-[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1533672 num hits=2 minimum score=0.87 # Using CHEMBL1533672 CHEMBL1409756 779 . 1 20 21 0.02 [#6]-[#6]=[#7]-[#8]-[#6](-[#6]:1:[#8]:[#7]:[#6](-[#6]:2:[#6](:[#6]:[#6](:[#6]:[#6]:2-[#6])-[#6])-[#6]):[#6]:1)-[#6] # query=CHEMBL154693 num hits=2 minimum score=0.91 # Using CHEMBL154693 CHEMBL1368938 780 . 1 14 15 0.00 [#6]=[#6]-[#6](-[#6]:1:[#6]:[#6]:2:[#6](:[#6]:[#6]:1):[#6]:[#6]:[#6]:[#6]:2)-[#8] # query=CHEMBL287452 num hits=2 minimum score=0.76 # Using CHEMBL287452 CHEMBL543957 781 . 1 15 15 0.12 [#6]-[#6]-[#6]-[#7]-[#6]-[#6](-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8] # query=CHEMBL1509597 num hits=2 minimum score=0.93 # Using CHEMBL1509597 CHEMBL1385271 782 . 1 26 28 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[#7]-[#6](=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[Cl])-[#7]-[#6](=[#8])-[#6]:1:[#8]:[#6]:[#6]:[#6]:1 # query=CHEMBL208899 num hits=2 minimum score=0.91 # Using CHEMBL208899 CHEMBL208633 783 . 1 24 26 0.12 [#8]=[#6](-[#6](:[#6]:[#6]):[#6])-[#7]-[#6]:1:[#6]:[#6](-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#7]:[#7]:1-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL128825 num hits=2 minimum score=0.91 # Using CHEMBL128825 CHEMBL262515 784 I 1 30 32 30.01 [#7]-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6](-[#7]-[#6]:1:[#6]:[#6](:[#6]:[#6](:[#6]:1)-[#6](-[#7]-[#6]-[#6])=[#8])-[#7]-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])=[#8] # query=CHEMBL394310 num hits=2 minimum score=1.00 # Using CHEMBL394310 CHEMBL429293 785 . 1 34 38 0.45 [#6]-[#8]-[#6]:1:[#6]:[#6](-[#7]-2-[#6]-[#6]-[#7](-[#6]-2=[#8])-[#6]:2:[#6]:[#6]:[#6](-[#6]:3:[#6]:[#6]:[#6]:[#6]:[#6]:3):[#6]:[#6]:2):[#6]:[#6]:[#6]:1-[#8]-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6]-1 # query=CHEMBL1223796 num hits=2 minimum score=0.92 # Using CHEMBL1223796 CHEMBL517831 786 . 1 17 18 4.09 [#6]-[#8]-[#6]:1:[#6]:[#6](:[#6]:[#6](:[#6]:1-[#8]-[#6])-[#8]-[#6])-[#6]:1:[#6]:[#7]:[#7]:[#7]:1 # query=CHEMBL1160984 num hits=2 minimum score=0.91 # Using CHEMBL1160984 CHEMBL1160988 787 . 1 27 28 0.00 [#8]-[#6]-1-[#6]-[#6](-[#8]-[#6]-1-[#8]-[#15](=[#8])(-[#8]-[#15](=[#8])(-[#8]-[#15](=[#8])(-[#8])-[#8])-[#8])-[#8])-[#7]:1:[#6]:[#6]:[#6](:[#7]:[#6]:1=[#8])=[#8] # query=CHEMBL1389623 num hits=2 minimum score=0.96 # Using CHEMBL1389623 CHEMBL1451694 788 . 1 25 27 0.00 [#6]-[#7](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#16](-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](=[#8])-[#7]-[#6]:1:[#7]:[#6]:[#6]:[#16]:1)(=[#8])=[#8] # query=CHEMBL1221988 num hits=2 minimum score=0.93 # Using CHEMBL1221988 CHEMBL1221987 789 . 1 25 26 0.00 [#6]-[#6]-[#6](-[#6](-[#6](-[#6]-[#15](-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])=[#8])-[#6])-[#8] # query=CHEMBL71921 num hits=2 minimum score=1.00 # Using CHEMBL71921 CHEMBL71336 790 . 1 24 25 0.59 [#6]-[#6]-1=[#6](-[#6](-[#6](=[#6](-[#6]-1=[#8])-[#6])-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6])=[#8])-[#6] # query=CHEMBL50628 num hits=2 minimum score=0.98 # Using CHEMBL50628 CHEMBL50193 791 . 1 16 17 0.00 [#6]-[#8]-[#6](-[#6](-[#6]-1-[#7]-[#6]-[#6]-[#6]-1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL1710818 num hits=2 minimum score=0.98 # Using CHEMBL1710818 CHEMBL1327863 792 . 1 23 26 0.00 [Cl]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]:1:[#6]:[#6](:[#7]-2:[#6]:1-[#6]-[#6]-[#6]-[#6]-[#6]-2)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL26768 num hits=2 minimum score=1.00 # Using CHEMBL26768 CHEMBL279719 793 . 1 56 59 0.01 [#6]-[#8]-[#6]-1-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6]=[#6]-[#6]=[#6](-[#6](-[#7]-[#6]-2=[#6](-[#6](-[#6]:3:[#6]-4:[#6](-[#8]-[#6](-[#6]-4=[#8])(-[#8]-[#6]=[#6]-1)-[#6]):[#6](:[#6](:[#6]:3-[#6]-2=[#8])-[#8])-[#6])=[#8])-[#6](=[#8])-[#7]-[#7](-[#6])-[#6])=[#8])-[#6])-[#6])-[#8])-[#6])-[#8])-[#6])-[#8]-[#6](=[#8])-[#6])-[#6] # query=CHEMBL509962 num hits=2 minimum score=0.89 # Using CHEMBL509962 CHEMBL466757 794 . 1 16 18 0.00 [#6]-[#6]:1:[#6]:[#6]:2:[#6]:[#6](:[#7]:[#6]:2:[#6]:[#6]:1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL50021 num hits=2 minimum score=0.90 # Using CHEMBL50021 CHEMBL296586 795 . 1 19 22 0.00 [#6]-1-[#6]-[#6]:2:[#6]:3:[#6]:[#6](:[#6]:[#6]:[#6]:3:[#7]:[#6]:2-[#6]:2:[#6](-[#7]-1):[#6]:[#6]:[#6]:[#6]:2)-[Br] # query=CHEMBL246851 num hits=2 minimum score=0.98 # Using CHEMBL246851 CHEMBL392992 796 . 1 32 36 0.00 [#6]-[#8]-[#6]:1:[#6]:2:[#8]:[#6](:[#6]:[#6]:2:[#6](:[#6]:[#6]:1)-[#6]-[#7]-1-[#6]-[#6]-[#6]:2:[#6]:[#6](:[#6](:[#6]:[#6]:2-[#6]-1)-[#8]-[#6])-[#8]-[#6])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1736486 num hits=2 minimum score=0.90 # Using CHEMBL1736486 CHEMBL1520013 797 . 1 21 21 0.02 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](-[#6](-[#7]-[#6]-[#6](-[#7](-[#6]-[#6]-[#6])-[#6]-[#6]-[#6])=[#8])=[#8]):[#6]:[#6]:1 # query=CHEMBL1350475 num hits=2 minimum score=0.96 # Using CHEMBL1350475 CHEMBL1509525 798 . 1 24 26 0.55 [#6]-[#6](-[#7]-[#6]:1:[#6]:[#6]:2:[#16]:[#6](:[#7]:[#6]:2:[#6]:[#6]:1)-[#7]-[#6](-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])=[#8] # query=CHEMBL1606834 num hits=2 minimum score=1.00 # Using CHEMBL1606834 CHEMBL1460379 799 . 1 22 24 0.00 [#6]-[#6]:1:[#6]:2:[#6]:[#6](:[#6]:[#6]:[#6]:2:[#7]:[#6]:1-[#6](-[#7]-[#7]=[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])-[Cl] # query=CHEMBL1707107 num hits=2 minimum score=0.97 # Using CHEMBL1707107 CHEMBL1426330 800 . 1 20 22 0.00 [#8]=[#6](-[#6]:1:[#6]:[#6](:[#8]:[#7]:1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]:1:[#6]:[#7]:[#6]:[#6]:[#6]:1 ## Total: 800/1126.1s (0.7/s) Complete: 775/375.8s (2.1/s) Incomplete: 25/750.3s Fail: 0 Kill: 0 # query=CHEMBL309222 num hits=2 minimum score=0.92 # Using CHEMBL309222 CHEMBL81003 801 . 1 32 34 0.00 [Cl]-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1-[#6](=[#8])-[#7]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#6](-[#7]-[#6](=[#8])-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[Br])-[#6](=[#8])-[#8])-[Cl] # query=CHEMBL1516937 num hits=2 minimum score=0.92 # Using CHEMBL1516937 CHEMBL1872577 802 . 1 21 23 0.00 [#6]-[#6]:1:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7]:1-[#6]-[#6](-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8] # query=CHEMBL160308 num hits=2 minimum score=0.98 # Using CHEMBL160308 CHEMBL274643 803 . 1 17 19 0.00 [#7]-[#6]:1:[#7]:[#6]:[#7]:[#6]:2:[#7](:[#6]:[#6]:[#6]:1:2)-[#6]-1-[#6](-[#6](-[#6]-[#6]-1)-[#8])-[#8] # query=CHEMBL420651 num hits=2 minimum score=0.96 # Using CHEMBL420651 CHEMBL317227 804 . 1 27 29 0.00 [#6]-[#8]-[#6](=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#7]-[#6](=[#8])-[#6]:1:[#6]:[#7]:[#6]-2:[#6](-[#6](-[#6]-[#6]-[#6]-2(-[#6])-[#6])(-[#6])-[#6]):[#7]:1 # query=CHEMBL185052 num hits=2 minimum score=0.92 # Using CHEMBL185052 CHEMBL363329 805 . 1 27 28 11.35 [#8]=[#6]-[#7]-[#6]:1:[#6]:[#6](-[#6](-[#6]-[#7]-[#6]-[#6]-[#6]:2:[#6]:[#6]:[#6](-[#8]-[#6]-[#6]-[#6]-[#6]):[#6]:[#6]:2)-[#8]):[#6]:[#6]:[#6]:1-[#8] # query=CHEMBL1717831 num hits=2 minimum score=1.00 # Using CHEMBL1717831 CHEMBL1722262 806 I 1 40 44 30.01 [#6]-[#7](-[#6](-[#6]-[#6]-[#6]:1:[#6]:[#6]:[#6]:2:[#6]:3-[#6]-[#6]-[#7]-4-[#6](-[#6](-[#6]-[#6](=[#8])-[#7]-[#6]-[#6])-[#6]-[#6](-[#6]-4(-[#6]:3:[#7]:[#6]:2:[#6]:1)-[#6])-[#6](=[#8])-[#7]-1-[#6]-[#6]-[#8]-[#6]-[#6]-1)=[#8])=[#8])-[#6] # query=CHEMBL461535 num hits=2 minimum score=0.89 # Using CHEMBL461535 CHEMBL462417 807 . 1 22 23 0.04 [#6]-[#7]-[#6]:1:[#7]:[#6](:[#7]:[#6]:2:[#6]:[#6]:[#6](:[#6]:[#6]:1:2)-[Cl])-[#7]-[#6]-[#6]-[#6](-[#6]-[#6]-[#7]-[#6])-[#6] # query=CHEMBL235342 num hits=2 minimum score=0.93 # Using CHEMBL235342 CHEMBL235562 808 . 1 21 23 0.00 [#6]-[#6]-1-2-[#6]-[#6](=[#7]-[#7]-1-[#6](=[#7]-[#6]-2=[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7])-[#6](-[F])(-[F])-[F] # query=CHEMBL22989 num hits=2 minimum score=0.88 # Using CHEMBL22989 CHEMBL283153 809 . 1 16 18 0.00 [#6]-[#7]:1:[#7]:[#6](:[#8]:[#6]:1=[#8])-[#6]:1:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#8]:1 # query=CHEMBL227099 num hits=2 minimum score=0.99 # Using CHEMBL227099 CHEMBL227100 810 . 1 29 32 0.00 [#6]-[#7]-[#6]:1:[#7]:[#6]:2:[#6](:[#6]:[#6]:[#6]:[#6]:2:[#6]:[#6]:1)-[#8]-[#6]:1:[#6]:[#6](:[#7]:[#6]:[#7]:1)-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](-[F])(-[F])-[F] # query=CHEMBL1299202 num hits=2 minimum score=0.91 # Using CHEMBL1299202 CHEMBL1369616 811 . 1 27 29 0.00 [#6]-[#6]:1:[#7]:[#6](:[#16]:[#6]:1-[#6](=[#8])-[#7](-[#6])-[#6])-[#7]-[#6](=[#8])-[#6]-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1440417 num hits=2 minimum score=0.99 # Using CHEMBL1440417 CHEMBL1423862 812 . 1 26 28 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#8]-[#6])-[#6]-[#6]-[#7]-1-[#6](-[#16]-[#6]-2-[#6]-1-[#6]-[#16](-[#6]-2)(=[#8])=[#8])=[#7]-[#6](=[#8])-[#6] # query=CHEMBL1096738 num hits=2 minimum score=0.92 # Using CHEMBL1096738 CHEMBL1096661 813 . 1 19 19 0.00 [#8]=[#6](-[#6]-[#6]-[#6]-[#6]-[#6](-[#6]-[#6]-[#16])-[#16])-[#7]-[#6]:1:[#7]:[#6]:[#6](:[#6]:[#6]:1)-[Br] # query=CHEMBL288108 num hits=2 minimum score=0.91 # Using CHEMBL288108 CHEMBL296189 814 . 1 22 24 0.00 [#8]=[#6](-[#7]-1-[#6]-[#6]-[#6]:2:[#6]:[#6]:[#6](:[#6]:[#6]-1:2)-[#6](-[F])(-[F])-[F])-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#7]:[#6]:1 # query=CHEMBL1318412 num hits=2 minimum score=0.75 # Using CHEMBL1318412 CHEMBL1510600 815 . 1 16 17 1.16 [#8]=[#7](-[#6]:1:[#6]:[#6]:[#6](:[#6]:2:[#6]:[#6]:[#7]:[#6]:[#6]:1:2)-[#7]-[#6]-[#6])-[#8] # query=CHEMBL445392 num hits=2 minimum score=0.95 # Using CHEMBL445392 CHEMBL68641 816 . 1 29 33 0.00 [#6]-[#7]-1-[#6](-[#6]-[#6]-[#6]-[#6]-1)-[#6]-[#7]:1:[#6]:[#6](:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6](-[#6]:1:[#6]:2:[#6](:[#6]:[#6]:[#6]:1):[#6]:[#6]:[#6]:[#6]:2)=[#8] # query=CHEMBL1438248 num hits=2 minimum score=0.98 # Using CHEMBL1438248 CHEMBL1773276 817 . 1 30 33 0.00 [#6]-[#6]:1:[#8]:[#7]:[#6](:[#6]:1)-[#7]-[#6](-[#6]-[#16](=[#8])(=[#8])-[#6]:1:[#6]:[#7](:[#6]:2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[Cl])=[#8] # query=CHEMBL1277061 num hits=2 minimum score=0.96 # Using CHEMBL1277061 CHEMBL1277149 818 . 1 24 26 0.00 [#6]-[#6]-[#6]-[#8]-[#6]:1:[#6]:[#6]:2:[#7](:[#6]:[#7]:[#6]:2:[#6](:[#6]:1)-[#7]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#6])-[#6] # query=CHEMBL593041 num hits=2 minimum score=0.82 # Using CHEMBL593041 CHEMBL603625 819 . 1 24 26 0.22 [#8]=[#6](-[#6]=[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#8]-[#6]-[#6]-[#6]:1:[#6]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:[#6]:1)-[#8] # query=CHEMBL352994 num hits=2 minimum score=0.90 # Using CHEMBL352994 CHEMBL167029 820 . 1 21 23 0.00 [#6]-[#6]-[#7]-1-[#6](-[#6]-[#6]-[#6]-1)-[#7]-[#6]:1:[#6]:[#6](:[#6](:[#7]:[#7]:1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6] # query=CHEMBL454871 num hits=2 minimum score=0.98 # Using CHEMBL454871 CHEMBL506830 821 . 1 46 47 0.27 [#6]-[#6]-[#6](-[#6](-[#7]-[#6](-[#6](=[#8])-[#7])-[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6](-[#7](=[#8])-[#8]):[#6]:1)-[#8])=[#8])-[#7]-[#6](-[#6](-[#7]-[#6](-[#6]-[#7]-[#6](-[#6]-[#7]-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7])=[#8])=[#8])=[#8])-[#6](-[#8])-[#6])=[#8] # query=CHEMBL1412015 num hits=2 minimum score=0.92 # Using CHEMBL1412015 CHEMBL1525161 822 . 1 20 22 0.00 [#6]-[#6](-[#6]:1:[#6]:[#6]-2:[#6](-[#6](-[#6]:3:[#6]:[#6]:[#6]:[#6]:[#6]:3-[#6]-2=[#8])=[#8]):[#6]:[#6]:1)(-[#6])-[#6] # query=CHEMBL1505190 num hits=2 minimum score=0.91 # Using CHEMBL1505190 CHEMBL1579946 823 . 1 18 18 0.00 [#6]-[#7]=[#6](-[#7]-[#7]=[#6](-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](-[#6])(-[#6])-[#6])-[#6])-[#16] # query=CHEMBL1423438 num hits=2 minimum score=0.99 # Using CHEMBL1423438 CHEMBL1374043 824 . 1 22 24 0.03 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:2-[#6]:3:[#6](:[#6](-[#6](-[#7](-[#6]-[#6])-[#6]-[#6])=[#8]):[#7]:[#8]:3)-[#6]-[#6]-[#6]:2:[#6]:1 # query=CHEMBL1872426 num hits=2 minimum score=0.87 # Using CHEMBL1872426 CHEMBL170902 825 . 1 16 17 0.00 [Cl]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[Cl])-[#6]=[#6]-[#6]:1:[#6]:[#6]:[#7]:[#6]:[#6]:1 ## Total: 825/1169.2s (0.7/s) Complete: 799/388.9s (2.1/s) Incomplete: 26/780.3s Fail: 0 Kill: 0 # query=CHEMBL395055 num hits=2 minimum score=0.87 # Using CHEMBL395055 CHEMBL242356 826 . 1 24 26 0.00 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#6](=[#8])-[#6]:1:[#6]:[#6](:[#7]:[#7]:1)-[#7]-[#6](=[#8])-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[Cl] # query=CHEMBL124562 num hits=2 minimum score=0.78 # Using CHEMBL124562 CHEMBL1180378 827 . 1 35 35 2.31 [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#8]-[#6]-[#6]-1-[#6]-[#8]-[#6](-[#6]-1)-[#6]-[#8]-[#6](-[#7](-[#6](=[#8])-[#6])-[#6](:[#6]:[#6]):[#6])=[#8] # query=CHEMBL465127 num hits=2 minimum score=0.94 # Using CHEMBL465127 CHEMBL464298 828 . 1 35 37 0.00 [#6]-[#7](-[#6](=[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#6]-[#6]-[#6](=[#8])-[#8])-[#6]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL286895 num hits=2 minimum score=0.94 # Using CHEMBL286895 CHEMBL283894 829 . 1 40 45 0.17 [#8]=[#6](-[#6]:1:[#6]:[#6]:[#6]:2:[#8]:[#6](:[#6]:[#6]:2:[#6]:1)-[#6]-[#7]-[#6](-[#6]-[#7]:1:[#6]:[#6]:[#6]:[#7]:[#6]:1=[#8])=[#8])-[#7]-1-[#6]-[#6]-[#6](-[#7]-2-[#6](-[#8]-[#6]-[#6]:3:[#6]:[#6]:[#6]:[#6]:[#6]-2:3)=[#8])-[#6]-[#6]-1 # query=CHEMBL1376766 num hits=2 minimum score=0.91 # Using CHEMBL1376766 CHEMBL1586943 830 . 1 27 29 0.00 [#6]:1:[#6]:[#6]:2:[#6](:[#6](:[#7]:[#6](:[#7]:2)-[#6]-[#6]-[#6](=[#8])-[#8]-[#6]-[#6](=[#8])-[#7]-[#6]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#8]):[#6]:[#6]:1 # query=CHEMBL29647 num hits=2 minimum score=1.00 # Using CHEMBL29647 CHEMBL29933 831 . 1 27 30 0.00 [Cl]-[#6]:1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#6]-1(-[#8]-[#6]-[#6](-[#8]-1)-[#6]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#7]:1:[#6]:[#6]:[#7]:[#6]:1)-[Cl] # query=CHEMBL1392113 num hits=2 minimum score=0.99 # Using CHEMBL1392113 CHEMBL1599015 832 . 1 33 36 1.58 [#6]-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:[#6](:[#6](:[#7])-[#8])-[#6]-[#7](-[#16](-[#6]:2:[#6](:[#6]:[#6]:[#6]:3:[#6]:2:[#7]:[#16]:[#7]:3)-[#6])(=[#8])=[#8])-[#6]-[#6]:2:[#6]:[#6]:[#6]:[#8]:2):[#6]:1 # query=CHEMBL390865 num hits=2 minimum score=0.97 # Using CHEMBL390865 CHEMBL389782 833 . 1 22 25 0.00 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-1=[#6]-[#7]-2-[#6](-[#6](-[#7]-[#6]:3:[#6](-[#6]-2=[#8]):[#6]:[#6]:[#6]:[#6]:3)=[#8])-[#6]-1 # query=CHEMBL1205177 num hits=2 minimum score=1.00 # Using CHEMBL61425 CHEMBL1205177 834 . 1 66 71 0.01 [#6]-[#6](-[#6]-[#6]-1-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6]-1=[#8])-[#6]-[#6]:1:[#6]:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)=[#8])-[#6]-[#6](=[#8])-[#8])=[#8])-[#6]-[#6](-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])=[#8])-[#6]-[#6](=[#8])-[#8])=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#16]:1)=[#8])-[#6] # query=CHEMBL1436199 num hits=2 minimum score=0.97 # Using CHEMBL1436199 CHEMBL1870059 835 . 1 24 26 0.13 [#8]=[#6](-[#6]:1:[#7]:[#6]:[#6](-[#16](-[#7]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2)(=[#8])=[#8]):[#6]:1)-[#7]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#6] # query=CHEMBL131398 num hits=2 minimum score=0.99 # Using CHEMBL131398 CHEMBL337418 836 . 1 24 27 0.00 [#7]-[#8]-[#6]-[#6]:1:[#7]-2:[#6](-[#6]-[#7]=[#6](-[#6]:3:[#6]:[#6](:[#6]:[#6]:[#6]:3-2)-[Cl])-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#7]:[#7]:1 # query=CHEMBL131866 num hits=2 minimum score=1.00 # Using CHEMBL131866 CHEMBL116863 837 . 1 28 28 0.00 [#6]-[#6]-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](=[#8])-[#8]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6](-[#6])-[#6])=[#8])-[#6](=[#8])-[#6](=[#8])-[#7]-[#6] # query=CHEMBL385087 num hits=2 minimum score=0.97 # Using CHEMBL385087 CHEMBL216400 838 . 1 42 44 0.18 [#6]-[#6]-[#6]-[#6]-1-[#7]-[#6](=[#8])-[#6](-[#6](-[#6])-[#6])-[#7]-[#6](=[#8])-[#6](-[#7]-[#6]-[#6]-[#8]-[#6]:2:[#6](:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-[#6]-[#7]-[#6]-1=[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1):[#6]:[#6]:[#6]:[#6] # query=CHEMBL323182 num hits=2 minimum score=0.87 # Using CHEMBL323182 CHEMBL107517 839 . 1 16 17 0.00 [#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](-[#8])=[#8] # query=CHEMBL1464570 num hits=2 minimum score=0.98 # Using CHEMBL1464570 CHEMBL1349043 840 . 1 25 27 0.81 [#6]-[#6]-[#6]-[#6]-1(-[#6](=[#8])-[#8])-[#6]-2-[#6](-[#6](-[#7]-1)-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#8])-[#6](-[#7](-[#6]-2=[#8])-[#6]-[#6])=[#8] # query=CHEMBL110091 num hits=2 minimum score=0.94 # Using CHEMBL110091 CHEMBL108221 841 . 1 27 30 0.00 [#8]=[#6]:1:[#6]:2:[#6]:[#6]:[#6]:[#7]:2:[#6]:2:[#6](:[#6]:[#6]:[#6]:[#6]:2):[#7]:1-[#6]-[#6]-[#7]-[#6](-[#7]-[#6]:1:[#7]:[#6]:[#6](:[#6]:[#6]:1)-[Br])=[#16] # query=CHEMBL37245 num hits=2 minimum score=0.95 # Using CHEMBL37245 CHEMBL285288 842 . 1 27 28 0.67 [#6]-[#6]-[#7](-[#6]-[#6](-[#8]-[#6]-[#6]-1-[#6](-[#6]-[#6](-[#7]:2:[#6]:[#6](:[#6](:[#7]:[#6]:2=[#8])=[#8])-[#6])-[#8]-1)-[#7]=[#7]=[#7])=[#8])-[#6]-[#6] # query=CHEMBL608469 num hits=2 minimum score=0.90 # Using CHEMBL608469 CHEMBL608472 843 . 1 34 37 5.43 [#7]=[#6]:1:[#7](-[#6]-2-[#8]-[#6](-[#6](-[#6]-2-[#8])-[#8])-[#6]-[#8]-[#15](-[#6]-[#15](-[#8]-[#6]-[#6]-2-[#8]-[#6](-[#6](-[#6]-2-[#8])-[#8])-[#7]:2:[#6]:[#6]:1:[#7]:[#6]:2)(=[#8])-[#8])(=[#8])-[#8]):[#6] # query=CHEMBL25868 num hits=2 minimum score=0.96 # Using CHEMBL25868 CHEMBL27045 844 . 1 21 21 0.00 [#6]-[#6]:1:[#7]:[#6]:[#6](:[#6](:[#6]:1-[#8])-[#6]=[#7]-[#8]-[#6]-[#6]-[#6]-[#7])-[#6]-[#8]-[#15](-[#8])(-[#8])=[#8] # query=CHEMBL88774 num hits=2 minimum score=0.81 # Using CHEMBL88774 CHEMBL86789 845 . 1 20 19 0.03 [#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#6]=[#6]-[#6]#[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6])-[#8] # query=CHEMBL1834241 num hits=2 minimum score=0.93 # Using CHEMBL1834241 CHEMBL1834225 846 . 1 21 22 0.00 [#6]-[#6]-[#7]-[#6](-[#7]-1-[#6]-[#6](-[#6]=[#7]-1)-[#6]-[#6])=[#7]-[#16](=[#8])(=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1411219 num hits=2 minimum score=0.94 # Using CHEMBL1411219 CHEMBL1522117 847 . 1 28 30 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#7]-[#6](=[#8])-[#6]-[#6]-[#7]-[#6](=[#8])-[#6]-[#7]:1:[#6]:[#6]:[#6]:2:[#6](:[#6]:[#6]:[#6]:[#6]:2):[#6]:1=[#8] # query=CHEMBL1556944 num hits=2 minimum score=0.93 # Using CHEMBL1556944 CHEMBL1494781 848 . 1 21 23 0.19 [#8]=[#6](-[#6]:1:[#6]:[#6]:2:[#6](:[#7]:[#6]:3:[#6]:[#6]:[#6]:[#6]:[#6]:3:[#6]:2:[#7]:1-[#6])-[#8])-[#7]-[#6]-[#6]-[#6] # query=CHEMBL1402141 num hits=2 minimum score=0.78 # Using CHEMBL1402141 CHEMBL1570046 849 . 1 17 18 0.00 [#6]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#7]-[#6](-[#7]-[#6]:1:[#6]:[#7]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL437577 num hits=2 minimum score=0.91 # Using CHEMBL437577 CHEMBL242126 850 . 1 23 24 0.84 [#6]-[#6]-[#6]-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#6]-1-[#16]-[#6](-[#7](-[#6](-[#6](=[#8])-[#8])-[#6]-[#6])-[#6]-1=[#8])=[#16] ## Total: 850/1181.6s (0.7/s) Complete: 824/401.3s (2.1/s) Incomplete: 26/780.3s Fail: 0 Kill: 0 # query=CHEMBL1269101 num hits=2 minimum score=1.00 # Using CHEMBL1269101 CHEMBL1271586 851 . 1 41 45 0.01 [#6]-[#6]-[#6]-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:2:[#7](:[#6](:[#6](:[#6](:[#6]:2:[#6]:1)=[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6](=[#8])-[#8])-[#6](=[#8])-[#8])-[#6]-[#6]:1:[#6](:[#6]:[#6]-2:[#6](-[#8]-[#6]-[#8]-2):[#6]:1)-[#6]-[#6] # query=CHEMBL1881379 num hits=2 minimum score=0.95 # Using CHEMBL1881379 CHEMBL1558861 852 . 1 15 15 0.02 [#6]-[#6]-[#6](-[#6]-[#7]-1-[#6](=[#7]-[#6]-[#6]-1-[#6])-[#7](-[#6])-[#6])-[#6]-[#6] # query=CHEMBL1771094 num hits=2 minimum score=0.85 # Using CHEMBL1771094 CHEMBL1771095 853 . 1 26 28 10.04 [#6]-[#6]:[#6]:[#7]:[#6]-[#7]-1-[#6]-[#6]-[#6](-[#6]-2-[#6]-[#6]-[#7](-[#6]-[#6]-2)-[#6]:2:[#7]:[#6](:[#7]:[#6](:[#6]:2)-[#6]#[#7])-[#6])-[#6]-[#6]-1 # query=CHEMBL1368274 num hits=2 minimum score=0.75 # Using CHEMBL1368274 CHEMBL1478183 854 . 1 17 18 0.05 [#8]=[#6](-[#7]-[#6]:1:[#6]:[#6]:[#6]:2-[#8]-[#6]-[#8]-[#6]:2:[#6]:1)-[#7]-[#6]-[#6]:[#6]:[#6] # query=CHEMBL59300 num hits=2 minimum score=0.71 # Using CHEMBL59300 CHEMBL196935 855 . 1 15 16 0.03 [#8]-[#6]-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:2-[#6]=[#6](-[#6]-[#6]-[#6]:1:2)-[#6] # query=CHEMBL1504322 num hits=2 minimum score=0.96 # Using CHEMBL1504322 CHEMBL1352825 856 . 1 28 30 0.00 [#6]-[#6]:1:[#7](:[#7](:[#6](:[#6]:1-[#7]=[#6](-[#7]-[#7]=[#6]-[#6]=[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#16])=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6] # query=CHEMBL341957 num hits=2 minimum score=0.97 # Using CHEMBL341957 CHEMBL310499 857 . 1 23 25 0.74 [#8]=[#6](-[#7]-[#6]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL364631 num hits=2 minimum score=0.96 # Using CHEMBL364631 CHEMBL188392 858 . 1 32 35 0.00 [#7]-[#6]:1:[#7]:[#6]:2:[#6]:[#6]:[#6](:[#6]:[#7]:2:[#6]:1-[#6](-[#6]:1:[#6](:[#6]:[#6](:[#6]:[#6]:1-[F])-[#6]=[#8])-[F])=[#8])-[#6](-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1-[Cl])-[Cl])=[#8] # query=CHEMBL1399066 num hits=2 minimum score=0.80 # Using CHEMBL1399066 CHEMBL1472545 859 . 1 18 20 0.00 [#6]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)(-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1351610 num hits=2 minimum score=1.00 # Using CHEMBL1351610 CHEMBL1334962 860 . 1 25 28 0.00 [#6]-[#6]-[#6]-[#7]-1-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6](-[#6]-1=[#8])=[#6]-1-[#16]-[#6](=[#7]-[#6]-1=[#8])-[#7]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1 # query=CHEMBL1582851 num hits=2 minimum score=0.96 # Using CHEMBL1582851 CHEMBL1354006 861 . 1 25 27 0.00 [#6]-[#6]:1:[#6]:[#6](:[#7]:[#6](:[#7]:1)-[#7]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#7]=[#6]-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[Cl] # query=CHEMBL104871 num hits=2 minimum score=0.99 # Using CHEMBL104871 CHEMBL323294 862 . 1 35 37 0.01 [#6]-[#6]-[#7](-[#6]:1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#6])-[#6](=[#8])-[#7]-[#6](-[#6](=[#8])-[#8])-[#6]-[#6]-[#6](=[#8])-[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6]:2:[#7]:[#6](:[#7]:[#6](:[#6]:2:[#6]:1)=[#8])-[#6] # query=CHEMBL142409 num hits=2 minimum score=0.81 # Using CHEMBL142409 CHEMBL142300 863 . 1 27 30 0.09 [#6]:[#6]:[#6]:1:[#6]:[#7]:[#6](:[#7]:[#6]:1-[#16]-[#6]:1:[#6]:[#6]:[#6](-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]:2:[#7]:[#7]:[#7]:[#7]:2):[#6]:[#6]:1)-[#6] # query=CHEMBL272464 num hits=2 minimum score=0.95 # Using CHEMBL272464 CHEMBL405881 864 . 1 27 29 1.16 [#8]-[#7](=[#8])-[#6]:1:[#6]:[#6]:[#6](-[#7]-[#16](-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2)(=[#8])=[#8]):[#6](:[#6]:1)-[#8]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1582429 num hits=2 minimum score=0.95 # Using CHEMBL1582429 CHEMBL1467143 865 . 1 23 24 0.00 [#6]-[#6](-[#8]-[#6](-[#7]-[#6]-[#6]-[#6]:1:[#8]:[#6](:[#7]:[#7]:1)-[#16]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])(-[#6])-[#6] # query=CHEMBL1869797 num hits=2 minimum score=0.99 # Using CHEMBL1869797 CHEMBL1472999 866 . 1 30 33 0.00 [#6]-[#6]-[#6]-[#6](-[#7]-[#6]-[#6](-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[F])-[#6]:1:[#6]:[#6]:[#6]-2:[#6](-[#8]-[#6]-[#8]-2):[#6]:1)=[#8] # query=CHEMBL1559367 num hits=2 minimum score=0.93 # Using CHEMBL1559367 CHEMBL1402200 867 . 1 23 25 0.18 [#8]=[#16](-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6])(-[#7]-[#6]:1:[#6]:[#6](-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#7]:[#7]:1-[#6])=[#8] # query=CHEMBL431051 num hits=2 minimum score=0.96 # Using CHEMBL431051 CHEMBL440889 868 . 1 20 22 0.00 [#6]-[#6]-[#8]-[#6](-[#6]:1:[#6]:[#6]:2:[#7](:[#6](:[#7](:[#6]:3:[#6]:2:[#6]:[#6]:[#6]:[#6]:3)-[#6])=[#8]):[#7]:1)=[#8] # query=CHEMBL262792 num hits=2 minimum score=0.99 # Using CHEMBL262792 CHEMBL216903 869 . 1 69 70 0.87 [#6]-[#6]-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#6]-[#6]-[#6](=[#8])-[#8])-[#7])=[#8])-[#6](-[#6])-[#6])=[#8])-[#6](-[#7]-[#6](-[#6](-[#8])-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](=[#8])-[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])-[#6]-[#6]-[#6](=[#8])-[#8])=[#8])-[#6])=[#8])-[#6]-[#6](=[#8])-[#8])=[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL466859 num hits=2 minimum score=0.99 # Using CHEMBL466859 CHEMBL467683 870 . 1 20 22 0.00 [F]-[#6]:1:[#6]-2:[#6](-[#6](-[#6](-[#7]-2-[#6]-[#6]:2:[#6](:[#6]:[#6]:[#6]:[#6]:2)-[F])=[#8])=[#8]):[#6]:[#6]:[#6]:1 # query=CHEMBL452642 num hits=2 minimum score=0.93 # Using CHEMBL452642 CHEMBL483952 871 . 1 36 39 0.00 [#6]-[#6]#[#6]-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](=[#8])(=[#8])-[#7]-[#6](-[#6]-[#6]:1:[#6]:[#7](:[#6]:2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#8] # query=CHEMBL1506236 num hits=2 minimum score=0.79 # Using CHEMBL1506236 CHEMBL1325785 872 . 1 12 12 0.00 [#6]-[#7](-[#6]:1:[#6]:[#6]:[#7]:[#6](:[#6]:1-[#6]#[#7])-[#8])-[#6] # query=CHEMBL33630 num hits=2 minimum score=0.74 # Using CHEMBL33630 CHEMBL48388 873 . 1 29 29 0.28 [#6]-[#6]-[#6]-[#6](-[#6](-[#7]-[#6](-[#6](=[#8])-[#7])-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])-[#7]-[#6](-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6])=[#8] # query=CHEMBL1321345 num hits=2 minimum score=0.85 # Using CHEMBL1321345 CHEMBL1358973 874 . 1 25 27 0.00 [#6]-[#6]-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#6](-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL385632 num hits=2 minimum score=0.96 # Using CHEMBL385632 CHEMBL218024 875 . 1 26 28 0.10 [#6]:1:[#6]:[#6]:[#6]:[#6](-[#6]-[#6]-[#7]-[#6](=[#8])-[#6]:2:[#6]:[#7]:[#6](-[#6]#[#7]):[#7]:[#6]:2-[#7]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2):[#6]:1 ## Total: 875/1195.2s (0.7/s) Complete: 849/414.9s (2.0/s) Incomplete: 26/780.3s Fail: 0 Kill: 0 # query=CHEMBL216480 num hits=2 minimum score=0.90 # Using CHEMBL216480 CHEMBL219296 876 . 1 14 15 0.00 [#8]=[#6](-[#6]-[#6]:1:[#6]:[#7]:[#6]:2:[#6]:[#6]:[#6](:[#6]:[#6]:1:2)-[Br])-[#6] # query=CHEMBL1171244 num hits=2 minimum score=1.00 # Using CHEMBL1171244 CHEMBL1169601 877 I 1 32 34 30.01 [#8]-[#6]-[#6]-1-[#8]-[#6](-[#6](-[#6](-[#6]-1-[#8])-[#8])-[#8])-[#8]-[#6]:1:[#6]:[#6]:[#6](-[#6]:2:[#6]:[#6]:[#6]:[#6](-[#6](-[#7]-[#6]-[#6]-[#8]-[#6]-[#6])=[#8]):[#6]:2):[#6]:[#6]:1 # query=CHEMBL1835327 num hits=2 minimum score=0.93 # Using CHEMBL1835327 CHEMBL570703 878 . 1 19 21 0.00 [#6]-[#6]:1:[#6]:[#6]:[#6]:2:[#8]:[#6](:[#6](:[#6]:[#6]:2:[#6]:1)-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#8])=[#8] # query=CHEMBL441229 num hits=2 minimum score=0.53 # Using CHEMBL441229 CHEMBL19682 879 . 1 10 9 0.01 [#8]-[#6]-[#6](-[#6](-[#6](-[#6]=[#6])-[#8])-[#8])-[#8] # query=CHEMBL77014 num hits=2 minimum score=0.59 # Using CHEMBL77014 CHEMBL431780 880 . 1 29 30 0.00 [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#8]-[#6](-[#8]-[#6](-[#6])-[#6]-[#7]-1-2-[#6]-[#6]-[#6](-[#6]-[#6]-2)-[#6]-[#6]-1)=[#8] # query=CHEMBL226633 num hits=2 minimum score=0.98 # Using CHEMBL226633 CHEMBL226757 881 . 1 57 60 0.01 [#6]-[#6](-[#6]-[#6](-[#6](=[#8])-[#7]-[#6](-[#6](=[#8])-[#7]-[#6](-[#6](=[#8])-[#7])-[#6]-[#6]:1:[#6]:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#7]-[#6](=[#8])-[#6]-[#7]-[#6](=[#8])-[#6](-[#7]-[#6](=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6] # query=CHEMBL1731817 num hits=2 minimum score=0.86 # Using CHEMBL1731817 CHEMBL1426315 882 . 1 27 28 0.95 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](-[#7]-[#6](-[#6]-[#7]-[#6]=[#8])=[#8]):[#6]:[#6]:1-[#16](-[#7]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[Br])-[#6])(=[#8])=[#8] # query=CHEMBL1607492 num hits=2 minimum score=0.94 # Using CHEMBL1607492 CHEMBL1325448 883 . 1 30 33 0.07 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](-[#7]-[#6](-[#6]-[#7]:2:[#6](:[#6]:3:[#6]:[#7]:[#7](:[#6](:[#6]:3:[#6]:2-[#6])=[#8])-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6])=[#8]):[#6]:[#6]:1 # query=CHEMBL1898244 num hits=2 minimum score=0.98 # Using CHEMBL1898244 CHEMBL1567782 884 . 1 23 24 0.00 [#6]:1:[#6]:[#6](:[#6]:[#6](:[#6]:1)-[#6](=[#8])-[#8]-[#6]-[#6](=[#8])-[#7]-[#6]-[#6]-[#7]-1-[#6](-[#6]-[#16]-[#6]-1=[#8])=[#8])-[Cl] # query=CHEMBL135964 num hits=2 minimum score=0.86 # Using CHEMBL135964 CHEMBL1400834 885 . 1 16 17 0.00 [#6]:1:[#6]:[#6]:[#6]:2:[#7]:[#6]:[#7](:[#6](:[#6]:2:[#6]:1)=[#8])-[#6]-[#6]-[#6](-[#8])=[#8] # query=CHEMBL62237 num hits=2 minimum score=0.99 # Using CHEMBL62237 CHEMBL59348 886 . 1 23 26 0.00 [#6]-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:2:[#7]:[#6]:3:[#6](:[#6]:4:[#6]:[#6]:[#7](:[#6]:[#6]:4:[#6](:[#6]:3:[#6]:2:[#6]:1)-[#6])-[#6])-[#6] # query=CHEMBL135555 num hits=2 minimum score=1.00 # Using CHEMBL135555 CHEMBL139414 887 . 1 15 17 0.00 [Br]-[#6]:1:[#6]:[#6]:[#6]-2:[#6](-[#8]-[#6]:3:[#6](-[#8]-2):[#6]:[#6]:[#6]:[#6]:3):[#6]:1 # query=CHEMBL1596420 num hits=2 minimum score=0.90 # Using CHEMBL1596420 CHEMBL1866934 888 . 1 26 28 0.83 [#8]-[#7](-[#6]:1:[#6]:[#6](:[#6](-[#8]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:1-[#7]-[#7]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#7](=[#8])-[#8])=[#8] # query=CHEMBL1319872 num hits=2 minimum score=0.97 # Using CHEMBL1319872 CHEMBL1598703 889 . 1 24 26 0.00 [#6]-[#6](-[#6](-[#7]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[#7]:1:[#6]:[#7]:[#6]:[#7]:1)-[Cl])=[#8])-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1451598 num hits=2 minimum score=0.97 # Using CHEMBL1451598 CHEMBL1890013 890 . 1 19 21 0.00 [#8]=[#6](-[#6]-1-[#6]-[#6](-[#7]-[#6]:2:[#7]:[#6]:[#7]:[#7]-1:2)=[#8])-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1582545 num hits=2 minimum score=0.88 # Using CHEMBL1582545 CHEMBL1375511 891 . 1 15 16 0.00 [Cl]-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#8]-[#6]-[#6]-[#7]:1:[#6]:[#6]:[#7]:[#6]:1 # query=CHEMBL62246 num hits=2 minimum score=0.95 # Using CHEMBL62246 CHEMBL58674 892 . 1 41 43 0.01 [#7]=[#6](-[#7]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](=[#8])-[#7]-[#6]-[#6]-[#6]-[#6](-[#7]-[#6](-[#6](-[#7]-[#6](-[#6](=[#8])-[#8])-[#6]-[#6]:1:[#6]:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)=[#8])-[#6]-[#6](=[#8])-[#8])=[#8])-[#7] # query=CHEMBL1336365 num hits=2 minimum score=1.00 # Using CHEMBL1336365 CHEMBL1354564 893 . 1 26 28 0.00 [#6]-[#6]-[#6]-[#7]-1-[#6]:2:[#6]:[#6]:[#6](:[#6]:[#6]:2-[#6](-[#6]-1=[#8])(-[#6]-[#6](-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#6])=[#8])-[#8])-[Br] # query=CHEMBL244548 num hits=2 minimum score=1.00 # Using CHEMBL244548 CHEMBL230317 894 . 1 29 32 0.00 [#6]-[#6]-[#6]:1:[#6]:[#6]:[#6]-2:[#6](-[#6](-[#6]:3:[#6]:4:[#6]:[#6](:[#6](:[#6]:[#6]:4:[#6](:[#7](:[#6]:3-2)-[#6]-[#6]-[#6]-[#7])=[#8])-[#8]-[#6])-[#8]-[#6])=[#8]):[#6]:1 # query=CHEMBL1611465 num hits=2 minimum score=0.99 # Using CHEMBL1611465 CHEMBL1892950 895 . 1 26 27 0.00 [#6]-[#7]-[#6](=[#8])-[#7]-[#6](=[#8])-[#6]-[#16]-[#6]:1:[#7]:[#6]:[#6](:[#6]:[#6]:1)-[#16](=[#8])(=[#8])-[#7](-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#6] # query=CHEMBL390404 num hits=2 minimum score=1.00 # Using CHEMBL231268 CHEMBL390404 896 . 1 28 31 0.00 [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-1(-[#6]-[#6]-[#6]-1)-[#6]:1:[#6]:[#6](:[#6]-2:[#6](-[#8]-[#6](-[#6]-3-[#6]-[#6]=[#6](-[#6]-[#6]-3-2)-[#6])(-[#6])-[#6]):[#6]:1)-[#8] # query=CHEMBL309249 num hits=2 minimum score=0.99 # Using CHEMBL309249 CHEMBL310812 897 . 1 40 43 0.01 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](-[#7]-[#6](=[#8])-[#6]-1(-[#7](-[#6]-[#6]-[#6]-1)-[#16](-[#6]:1:[#6]:[#6](:[#6]:[#6](:[#6]:1)-[Cl])-[Cl])(=[#8])=[#8])-[#6])-[#6]-[#6](=[#8])-[#8])-[F] # query=CHEMBL610741 num hits=2 minimum score=0.92 # Using CHEMBL610741 CHEMBL1308122 898 . 1 19 20 0.00 [#6]-[#6]-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#7]-[#6]:1:[#7]:[#6](:[#6](:[#16]:1)-[#6])-[#6])=[#8] # query=CHEMBL555272 num hits=2 minimum score=0.98 # Using CHEMBL555272 CHEMBL552993 899 . 1 50 54 0.27 [#6]=[#6]-[#6]-1-[#6]-[#6]-1(-[#6](-[#7]-[#16](-[#6]-1-[#6]-[#6]-1)(=[#8])=[#8])=[#8])-[#7]-[#6](=[#8])-[#6]-1-[#6]-[#6](-[#8]-[#6](-[#7]-2-[#6]-[#6]:3:[#6]:[#6]:[#6]:[#6](:[#6]:3-[#6]-2)-[#6]-[#6]-[#6]-[#6]-[#6])=[#8])-[#6]-[#7]-1-[#6](=[#8])-[#6](-[#7]-[#6]-[#6](-[F])-[F])-[#6](-[#6])-[#6] # query=CHEMBL1353829 num hits=2 minimum score=0.92 # Using CHEMBL1353829 CHEMBL1386280 900 . 1 34 37 0.13 [#6]-[#7](-[#16](-[#6]:1:[#6]:[#6]:[#6]:[#6](-[#6](-[#8]-[#6]-[#6](-[#6]:2:[#6]:[#7]:[#6]:3:[#6]:[#6]:[#6]:[#6]:[#6]:2:3)=[#8])=[#8]):[#6]:1)(=[#8])=[#8])-[#6]:1:[#6](-[#8]-[#6]):[#6]:[#6]:[#6]:[#6]:1 ## Total: 900/1227.6s (0.7/s) Complete: 873/417.3s (2.1/s) Incomplete: 27/810.3s Fail: 0 Kill: 0 # query=CHEMBL282268 num hits=2 minimum score=0.98 # Using CHEMBL282268 CHEMBL277233 901 . 1 20 22 0.00 [Cl]-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6]-[#7]:1:[#6](:[#7]:[#6]:2:[#6]:1:[#6]:[#6](:[#6](:[#6]:2)-[Cl])-[Cl])-[Br] # query=CHEMBL1901637 num hits=2 minimum score=0.87 # Using CHEMBL1901637 CHEMBL1486664 902 . 1 33 35 0.01 [#6]-[#8]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[#8]-[#6]-[#6](=[#8])-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6](-[F])(-[F])-[F])-[#6](=[#8])-[#7]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1374892 num hits=2 minimum score=0.97 # Using CHEMBL1374892 CHEMBL1708561 903 . 1 20 21 0.19 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1-[#16](-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[Cl])(=[#8])=[#8] # query=CHEMBL491108 num hits=2 minimum score=0.64 # Using CHEMBL491108 CHEMBL1359706 904 . 1 17 18 0.13 [#6]-[#8]-[#6]-[#6]-[#6]-[#8]-[#6]-[#6]:1:[#6]:[#6]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7]:1 # query=CHEMBL1445954 num hits=2 minimum score=0.92 # Using CHEMBL1445954 CHEMBL1390717 905 . 1 23 24 0.00 [F]-[#6](-[#6]:1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#7](=[#8])-[#8])-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#7]:[#6]:1-[#7](=[#8])-[#8])(-[F])-[F] # query=CHEMBL1582603 num hits=2 minimum score=0.84 # Using CHEMBL1582603 CHEMBL1336225 906 . 1 23 24 0.00 [#6]-[#8]-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#6]=[#7]-[#7]-[#6](=[#8])-[#6]-[#7]-[#6](=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL42805 num hits=2 minimum score=0.90 # Using CHEMBL42805 CHEMBL295084 907 . 1 19 21 0.00 [#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6]:1:[#6](:[#7]:[#6]:2:[#6](:[#7]:[#6]:[#6](:[#6]:2)-[Cl]):[#6]:1-[#8])-[#8] # query=CHEMBL1213456 num hits=2 minimum score=0.99 # Using CHEMBL1213456 CHEMBL1213283 908 . 1 27 30 0.01 [#6]-[#8]-[#6]:1:[#6](:[#6]:[#6]:[#6]:2:[#6](:[#6](:[#6]:[#7](:[#6]:1:2)-[#6]-1-[#6]-[#6]-1)-[#6](=[#8])-[#8])=[#8])-[#7]-1-[#6]-[#6](-[#6]-[#6](-[#6]-1)-[#7])-[#6] # query=CHEMBL384402 num hits=2 minimum score=0.99 # Using CHEMBL384402 CHEMBL217074 909 . 1 25 27 0.52 [#6]-[#6]-[#6]:1:[#7](:[#6](:[#6](-[#6]:2:[#6]:[#6]:[#6](-[#6]:3:[#6]:[#6]:[#6]:[#6]:[#6]:3):[#6]:[#6]:2):[#6]:1-[#6]#[#7])-[#6](-[#8])=[#8])-[#6] # query=CHEMBL1327731 num hits=2 minimum score=1.00 # Using CHEMBL1327731 CHEMBL1450685 910 . 1 33 36 0.00 [#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](=[#8])(=[#8])-[#6]:1:[#7]:[#6](:[#16]:[#6]:1-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#8])-[#16](=[#8])(=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1334131 num hits=2 minimum score=0.92 # Using CHEMBL1334131 CHEMBL1520421 911 . 1 23 25 0.00 [#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#7]-[#6](-[#6]:1:[#8]:[#6](:[#6]:[#6]:1)-[#6]-[#7]:1:[#7]:[#6]:[#6](:[#6]:1)-[#7](=[#8])-[#8])=[#8] # query=CHEMBL544968 num hits=2 minimum score=0.99 # Using CHEMBL544968 CHEMBL538746 912 . 1 31 33 0.00 [#6]-[#6]-[#8]-[#6](-[#8]-[#6](-[#8]-[#6](=[#8])-[#6]-1=[#6](-[#6](-[#6]-2-[#7]-1-[#6](-[#6]-2-[#6](-[#6])-[#8])=[#8])-[#6])-[#16]-[#6]-1-[#6]-[#6]-[#8]-[#6]-1-[#6]-[#7])-[#6])=[#8] # query=CHEMBL226819 num hits=2 minimum score=0.94 # Using CHEMBL226819 CHEMBL1830029 913 . 1 20 24 0.00 [#6]-1-[#6]-[#6]-[#6]-2(-[#6]-[#6]-1)-[#6]-[#8]-[#6]-1(-[#6]-3-[#6]-[#6]-4-[#6]-[#6](-[#6]-[#6]-1-[#6]-4)-[#6]-3)-[#8]-[#8]-2 # query=CHEMBL333529 num hits=2 minimum score=1.00 # Using CHEMBL333529 CHEMBL339199 914 . 1 31 33 0.00 [#6]-[#6]-1-[#8]-[#6](-[#6](-[#6](-[#6]-1-[#8])-[#8])-[#8])-[#8]-[#6]-1-[#6](-[#6](-[#6](-[#6]-[#6]-1-[#7])-[#7])-[#8]-[#6]-1-[#6]-[#6](-[#6](-[#6]-[#6]-1-[#7])-[#8])-[#6]-[#7])-[#8] # query=CHEMBL40435 num hits=2 minimum score=0.90 # Using CHEMBL40435 CHEMBL41188 915 . 1 31 32 0.10 [#8]=[#6](-[#7]-[#6](-[#6](=[#8])-[#8])-[#6]-[#6]-[#6](-[#7]-[#6](-[#6](=[#8])-[#8])-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)=[#8])-[#8]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL447726 num hits=2 minimum score=0.99 # Using CHEMBL447726 CHEMBL448920 916 . 1 42 45 0.16 [#6]-[#6]-[#6](-[#6](-[#7]-[#6]:1:[#6]:[#6](:[#6]:[#6](:[#6]:1)-[#6](-[#7]-1-[#6]-[#6]-[#6]-[#6]-1-[#6](-[#7]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6](=[#8])-[#8])=[#8])=[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6](-[#8]):[#6]:[#6]:1)=[#8])-[#7] # query=CHEMBL125875 num hits=2 minimum score=0.99 # Using CHEMBL125875 CHEMBL341524 917 . 1 25 28 0.17 [#6]-[#6]-[#6]-[#6]-1-[#6]-[#7]-2-[#6](-[#6]-3-[#6]-[#6]-[#6]-[#6]-[#6]-3)-[#6]-[#7]=[#6]-2-[#7]-1-[#6]-[#6]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#6] # query=CHEMBL1688008 num hits=2 minimum score=0.95 # Using CHEMBL1688008 CHEMBL547264 918 . 1 23 25 0.00 [#6]-[#6]:1:[#7]:[#6]:2:[#6](:[#6]:[#6]:[#6]:[#6]:2):[#6](:[#6]:1)-[#7]-[#6](-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#8]-[#6])=[#8] # query=CHEMBL430920 num hits=2 minimum score=0.91 # Using CHEMBL430920 CHEMBL422760 919 . 1 18 20 0.00 [#6]-[#7]-1-[#16](-[#6]:2:[#6]:[#6]:[#6]:[#7]:[#6]:2-[#7]-[#6]:2:[#7]:[#6]:[#6]:[#6]:[#6]-1:2)(=[#8])=[#8] # query=CHEMBL1860853 num hits=2 minimum score=0.89 # Using CHEMBL1860853 CHEMBL1858298 920 . 1 20 22 0.00 [#6]-[#7](-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#8]:1)-[#6]-[#6]:1:[#7]:[#6](:[#8]:[#6]:1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1093472 num hits=2 minimum score=1.00 # Using CHEMBL1092960 CHEMBL1093472 921 . 1 30 32 4.30 [#6]-[#8]-[#6](-[#7]:1:[#7]:[#6](:[#6](-[#6]:2:[#6]:[#6]:[#6](:[#6](:[#6]:2)-[#8]-[#6])-[#8]-[#6]):[#6]:1-[#6]:1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#8]-[#6])-[#8]-[#6])=[#8])=[#8] # query=CHEMBL554930 num hits=2 minimum score=0.99 # Using CHEMBL554930 CHEMBL559087 922 . 1 20 23 0.00 [#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-1-[#6]-[#6]:2:[#7]:[#6]:3:[#6]:[#6]:[#6](:[#6]:[#6]:3:[#6]:2-[#16]-1)-[F] # query=CHEMBL1388872 num hits=2 minimum score=0.80 # Using CHEMBL1388872 CHEMBL1444273 923 . 1 26 27 0.11 [#6]-[#8]-[#6]:1:[#6](-[#7]-[#6](-[#7](-[#6]-[#6]-[#6]-[#7]-[#6](-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2)=[#8])-[#6]-[#6])=[#8]):[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1729975 num hits=2 minimum score=0.89 # Using CHEMBL1729975 CHEMBL1577527 924 . 1 25 26 5.01 [#8]=[#6](-[#6]:1:[#7]:[#6]:2:[#7](:[#6]:1-[#6]-[#7]-[#6]-[#6](-[#8]-[#6]-[#6])-[#6]):[#6]:[#6]:[#6]:[#6]:2)-[#7](-[#6]-[#6]-[#6])-[#6]-[#6] # query=CHEMBL217801 num hits=2 minimum score=0.90 # Using CHEMBL217801 CHEMBL217388 925 . 1 23 24 0.00 [#6]-[#6](-[#6]-[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](=[#8])-[#7])-[#7]-[#6]-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] ## Total: 925/1238.3s (0.7/s) Complete: 898/428.0s (2.1/s) Incomplete: 27/810.3s Fail: 0 Kill: 0 # query=CHEMBL456467 num hits=2 minimum score=0.90 # Using CHEMBL456467 CHEMBL124665 926 . 1 19 20 0.00 [#6]-[#8]-[#6]:1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[#6]:1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[F])-[F])-[#6](-[#8])=[#8] # query=CHEMBL1877932 num hits=2 minimum score=0.95 # Using CHEMBL1877932 CHEMBL1597521 927 . 1 23 24 0.00 [#6]-[#6]:1:[#6]:[#6](:[#7]:[#8]:1)-[#7]-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#16](=[#8])(=[#8])-[#7](-[#6]-[#6])-[#6]-[#6])=[#8] # query=CHEMBL1387795 num hits=2 minimum score=0.91 # Using CHEMBL1387795 CHEMBL1533406 928 . 1 16 16 0.00 [#8]-[#6]-[#6]-[#7]-[#6]:1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[#7](=[#8])-[#8])-[#6](=[#8])-[#8] # query=CHEMBL568441 num hits=2 minimum score=0.98 # Using CHEMBL568441 CHEMBL1568656 929 . 1 20 22 0.00 [#8]=[#6](-[#6]-1-[#6]-2-[#6]-[#6](-[#6]=[#6]-2)-[#6]-1-[#6](=[#8])-[#7]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[Cl])-[#8] # query=CHEMBL1548915 num hits=2 minimum score=1.00 # Using CHEMBL1380243 CHEMBL1548915 930 . 1 32 35 0.01 [#6]-[#6]:1:[#6](:[#6]:[#7]:[#7]:1-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#6]-1=[#6](-[#6](-[#7](-[#6]-1-[#6]:1:[#6]:[#7]:[#6]:[#6]:[#6]:1)-[#6]-[#6]-[#7](-[#6])-[#6])=[#8])-[#8])=[#8] # query=CHEMBL1870861 num hits=2 minimum score=0.85 # Using CHEMBL1870861 CHEMBL1504852 931 . 1 22 23 0.05 [#8]=[#16](-[#6]:1:[#6]:[#6](:[#6](-[#8]-[#6]):[#6]:[#6]:1)-[#7]-[#6]=[#8])(-[#7]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL1360752 num hits=2 minimum score=0.94 # Using CHEMBL1360752 CHEMBL1562938 932 . 1 23 24 0.00 [#6]-[#8]-[#6]:1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#7](-[#6]-[#6](-[#7]-[#6]:1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[Cl])-[F])=[#8])-[#6] # query=CHEMBL249073 num hits=2 minimum score=0.93 # Using CHEMBL249073 CHEMBL250539 933 . 1 15 17 0.00 [#6]-[#7]-[#6]:1:[#7]:[#6]:2:[#6]:[#6]:[#16]:[#6]:2:[#7]:2:[#6](:[#6]:[#7]:[#6]:1:2)-[#6] # query=CHEMBL1350993 num hits=2 minimum score=0.97 # Using CHEMBL1350993 CHEMBL1705223 934 . 1 25 26 0.00 [#6]-[#6]-[#7](-[#6](=[#8])-[#6]:1:[#16]:[#6](:[#6](:[#6]:1-[#6])-[#6]#[#7])-[#7]-[#6](=[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6] # query=CHEMBL332020 num hits=2 minimum score=0.98 # Using CHEMBL332020 CHEMBL440331 935 . 1 19 19 0.02 [#6]-[#6]-[#6]-[#7](-[#6]-[#6])-[#6](=[#7]-[#7]=[#6](-[#6]:1:[#6]:[#6]:[#6](:[#7]:[#7]:1)-[#6])-[#6])-[#16] # query=CHEMBL1563529 num hits=2 minimum score=0.70 # Using CHEMBL1563529 CHEMBL1502716 936 . 1 19 20 0.00 [#6]:[#7]:[#7]:[#6]-[#16]-[#6]-[#6](-[#6]:1:[#8]:[#6](:[#7]:[#7]:1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL1567988 num hits=2 minimum score=1.00 # Using CHEMBL1272155 CHEMBL1375917 937 . 1 28 31 0.00 [Cl]-[#6]-1=[#6](-[#6](-[#7](-[#6]-1=[#8])-[#6]:1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[Cl])-[Cl])=[#8])-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL1741667 num hits=2 minimum score=0.91 # Using CHEMBL1741667 CHEMBL1457610 938 . 1 12 12 0.02 [#8]-[#6](-[#6]-1=[#6]-[#6]-[#6]-[#6]-[#6]-1=[#8])-[#6]-[#6]-[#6] # query=CHEMBL1304350 num hits=2 minimum score=0.95 # Using CHEMBL1304350 CHEMBL1509759 939 . 1 19 21 0.00 [#8]=[#6](-[#6]:1:[#6]:[#6]:2:[#6](:[#7]:[#16]:[#7]:2):[#6]:[#6]:1)-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[Cl] # query=CHEMBL29892 num hits=2 minimum score=0.99 # Using CHEMBL29892 CHEMBL29817 940 . 1 28 31 0.00 [#6]-[#6]-[#8]-[#6]:1:[#6]:[#6](:[#8]:[#7]:1)-[#6]-[#6]-[#6]-[#8]-[#6]:1:[#6](:[#6]:[#6](:[#6]:[#6]:1-[#6])-[#6]:1:[#7]:[#6](:[#8]:[#7]:1)-[#6]-1-[#6]-[#6]-1)-[#6] # query=CHEMBL374696 num hits=2 minimum score=0.99 # Using CHEMBL374696 CHEMBL387204 941 . 1 18 20 0.00 [#7]-[#6]:1:[#16]:[#6]:2:[#6]:[#7]:[#6]:[#6]:[#6]:2:[#6]:1-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL608183 num hits=2 minimum score=0.96 # Using CHEMBL608183 CHEMBL1791086 942 . 1 25 27 0.00 [#7]-[#6]:1:[#7]:[#6]:[#7]:[#6]:2:[#6](:[#7]:[#7]:[#6]:1:2)-[#6]-1-[#8]-[#6](-[#6]-[#6]-1-[#8])-[#6]-[#16]-[#6]-[#6]-[#6](-[#6](-[#8])=[#8])-[#7] # query=CHEMBL1337610 num hits=2 minimum score=0.98 # Using CHEMBL1337610 CHEMBL1595660 943 . 1 24 24 0.00 [#6]-[#6]-[#6]-[#6]-[#8]-[#6](=[#8])-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#6](=[#8])-[#6](=[#8])-[#7]-[#6]-[#6]-[#7](-[#6])-[#6] # query=CHEMBL1592165 num hits=2 minimum score=0.96 # Using CHEMBL1592165 CHEMBL1554102 944 . 1 27 29 0.21 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](-[#6]=2-[#6]=[#6](-[#7](-[#6])-[#16](-[#7]=2)(=[#8])=[#8])-[#6](-[#7]-[#6]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2)=[#8]):[#6]:[#6]:1 # query=CHEMBL1472471 num hits=2 minimum score=0.98 # Using CHEMBL1472471 CHEMBL1437836 945 . 1 23 25 0.00 [#6]-[#6]-[#8]-[#6](-[#6]:1:[#16]:[#6]:2:[#7]:[#6](:[#7]:[#6](:[#6]:2:[#6]:1-[#6])-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6])=[#8] # query=CHEMBL69170 num hits=2 minimum score=0.99 # Using CHEMBL69170 CHEMBL297971 946 . 1 35 37 0.00 [#8]-[#6](-[#6](-[F])(-[F])-[F])-[#6]-[#7](-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#8]-[#6](-[#6](-[F])-[F])(-[F])-[F] # query=CHEMBL1514893 num hits=2 minimum score=0.94 # Using CHEMBL1514893 CHEMBL1524269 947 . 1 20 22 0.00 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#6](-[#6]:1:[#6]:[#6]:2:[#6]:[#6](:[#6]:[#6]:[#6]:2:[#7]:1-[#6])-[#6])=[#8] # query=CHEMBL429764 num hits=2 minimum score=0.84 # Using CHEMBL429764 CHEMBL277810 948 . 1 18 18 0.07 [#6]-[#7](-[#6]-[#6]-[#6]:1:[#6]:[#6]:[#6](-[#7]-[#16](=[#8])(=[#8])-[#6]):[#6]:[#6]:1)-[#6]-[#6]-[#6] # query=CHEMBL278977 num hits=2 minimum score=0.98 # Using CHEMBL278977 CHEMBL278305 949 I 1 42 45 30.01 [#6]-[#6]-[#6]-[#6]-[#6]:1:[#7]:[#7](-[#6]:2:[#6](:[#6]:[#6]:[#6]:[#6]:2)-[#6](-[F])(-[F])-[F]):[#6](:[#7]:1-[#6]-[#6]:1:[#6]:[#6]:[#6](-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#16](-[#7]-[#6](-[#6](=[#8])-[#6])=[#8])(=[#8])=[#8]):[#6]:[#6]:1)=[#8] # query=CHEMBL1503730 num hits=2 minimum score=0.98 # Using CHEMBL1503730 CHEMBL1895437 950 . 1 27 29 0.00 [#6]-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1-[#7](-[#6](=[#8])-[#6]:1:[#6]:[#16]:[#7]:[#7]:1)-[#6]-[#6](=[#8])-[#7]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6] ## Total: 950/1268.8s (0.7/s) Complete: 922/428.4s (2.2/s) Incomplete: 28/840.3s Fail: 0 Kill: 0 # query=CHEMBL254895 num hits=2 minimum score=0.99 # Using CHEMBL254895 CHEMBL254050 951 . 1 32 35 0.01 [#6]-[#6](-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=[#8])-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[#6])-[#16]-[#6]:1:[#6]:[#7]:[#6](:[#16]:1)-[#7]-[#6]:1:[#7]:[#6](:[#6]:[#6]:[#6]:1)-[Br])=[#8] # query=CHEMBL520061 num hits=2 minimum score=0.84 # Using CHEMBL520061 CHEMBL519426 952 . 1 18 19 0.72 [#6]-[#8]-[#6]:1:[#6]:2:[#8]:[#6](=[#8]):[#6]:[#6]:[#6]:2:[#6]:[#6]:[#6]:1-[#8]-[#6]-[#6](-[#6])=[#8] # query=CHEMBL1373291 num hits=2 minimum score=0.99 # Using CHEMBL1373291 CHEMBL1513337 953 . 1 29 31 0.00 [#6]-[#6]-[#6]-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-1-[#7](-[#6](-[#6]-[#7](-[#6]-1=[#8])-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)=[#8])-[#6]-[#6]-[#6]-[#6] # query=CHEMBL1353570 num hits=2 minimum score=0.90 # Using CHEMBL1353570 CHEMBL1430159 954 . 1 31 33 0.00 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#6]-[#8])-[#6](-[#6]-1-[#6](-[#6]-[#6](-[#6]-[#6]-1=[#8])(-[#6])-[#6])=[#8])-[#6]-1-[#6](-[#6]-[#6](-[#6]-[#6]-1=[#8])(-[#6])-[#6])=[#8] # query=CHEMBL1650702 num hits=2 minimum score=0.97 # Using CHEMBL1650702 CHEMBL1650701 955 . 1 21 23 0.00 [#6]-[#6](-[#6]:1:[#6](:[#8]:[#6]:2:[#6]:[#6](:[#6]:[#6]:[#6]:2:[#6]:1)-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8])=[#8])=[#8] # query=CHEMBL433240 num hits=2 minimum score=0.95 # Using CHEMBL433240 CHEMBL287363 956 . 1 28 30 0.06 [#8]=[#6](-[#7]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6](-[#6]:2:[#7]:[#6](:[#16]:[#6]:2)-[#7]-[#6](=[#7]-[#6]-[#6]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#7]):[#7]:1)-[#6] # query=CHEMBL1215236 num hits=2 minimum score=0.99 # Using CHEMBL1215236 CHEMBL1215376 957 . 1 31 34 0.00 [#6]-[#6]:1:[#7]:[#6]:2:[#7]:[#6](:[#6]:[#7]:2:[#6](:[#6]:1-[#6]-[#7])-[#6]:1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[Cl])-[Cl])-[#6](-[#7]-[#6]-[#6]-[#6]:1:[#7]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL218661 num hits=2 minimum score=0.96 # Using CHEMBL218661 CHEMBL221648 958 . 1 31 33 6.84 [#6]-[#6]-[#6]-[#6](-[#7]-[#6]-[#6]-[#6]-[#7](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[Cl])-[#6]:1:[#7]:[#7](:[#6](:[#6]:[#6]:1)=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[Cl])=[#8] # query=CHEMBL169582 num hits=2 minimum score=0.89 # Using CHEMBL169582 CHEMBL169654 959 . 1 14 15 0.00 [#6]:1:[#6]:[#6]-2:[#6](-[#16](-[#6]=[#6](-[#6]-2=[#8])-[#6])(=[#8])=[#8]):[#6]:[#6]:1 # query=CHEMBL1373282 num hits=2 minimum score=0.96 # Using CHEMBL1373282 CHEMBL1370026 960 . 1 17 19 0.00 [#8]=[#6]-1-[#7]-[#6]:2:[#6](-[#6]-1-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1):[#6]:[#6]:[#6]:[#6]:2 # query=CHEMBL327326 num hits=2 minimum score=1.00 # Using CHEMBL327326 CHEMBL327193 961 . 1 27 30 0.00 [#6]-[#6]-1-[#6]-[#7](-[#6]-[#6]-[#7]-1-[#8])-[#6]:1:[#6](:[#6]:[#6]:2:[#6](:[#6](:[#6]:[#7](:[#6]:2:[#6]:1-[F])-[#6]-1-[#6]-[#6]-1)-[#6](=[#8])-[#8])=[#8])-[F] # query=CHEMBL324373 num hits=2 minimum score=0.92 # Using CHEMBL324373 CHEMBL1160964 962 . 1 21 23 0.05 [#8]=[#15](-[#8]-[#6]-[#6]-1-[#6]-[#6](-[#7]:2:[#7]:[#7]:[#6]:3:[#6]:2:[#7]:[#6]:[#7]:[#6]:3-[#7])-[#6]-[#8]-1)(-[#8])-[#8] # query=CHEMBL1397841 num hits=2 minimum score=0.98 # Using CHEMBL1397841 CHEMBL1309918 963 . 1 34 36 0.07 [#6]-[#6]-[#8]-[#6]:1:[#6]:[#6]:2:[#7]:[#6](:[#7](-[#6]-[#6]:3:[#6]:[#6]:[#6](-[#6](-[#7]-[#6]-[#6]-[#7](-[#6]-[#6])-[#6])=[#8]):[#6]:[#6]:3):[#6](=[#8]):[#6]:2:[#6]:[#6]:1-[#8]-[#6]-[#6])=[#16] # query=CHEMBL1326247 num hits=2 minimum score=1.00 # Using CHEMBL1201074 CHEMBL1326247 964 . 1 27 30 0.01 [#6]-[#6]-[#16]-[#6]:1:[#6]:[#6]-2:[#6](-[#16]-[#6]:3:[#6]:[#6]:[#6]:[#6]:[#6]:3-[#7]-2-[#6]-[#6]-[#6]-[#7]-2-[#6]-[#6]-[#7](-[#6]-[#6]-2)-[#6]):[#6]:[#6]:1 # query=CHEMBL137410 num hits=2 minimum score=1.00 # Using CHEMBL137410 CHEMBL137765 965 . 1 29 30 0.01 [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#8]-[#6]-1-[#7](-[#6](-[#7]-[#6](-[#6]-1(-[Br])-[#6])=[#8])=[#8])-[#6]-1-[#6]-[#6](-[#6](-[#8]-1)-[#6]-[#8])-[#7]=[#7]=[#7] # query=CHEMBL394458 num hits=2 minimum score=0.92 # Using CHEMBL394458 CHEMBL1368844 966 . 1 23 25 0.00 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#15](-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL258908 num hits=2 minimum score=0.93 # Using CHEMBL258908 CHEMBL410640 967 . 1 29 34 0.01 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](=[#8])(=[#8])-[#7]-1-[#6]-[#6]-[#6]-2(-[#8]-[#8]-[#6]-3(-[#6]-4-[#6]-[#6]-5-[#6]-[#6](-[#6]-[#6]-3-[#6]-5)-[#6]-4)-[#8]-[#8]-2)-[#6]-[#6]-1 # query=CHEMBL1304587 num hits=2 minimum score=0.94 # Using CHEMBL1304587 CHEMBL1576177 968 . 1 23 25 0.00 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](=[#8])(=[#8])-[#6]-1(-[#6]-[#6]-[#6]-[#6]-1)-[#16](=[#8])(=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1 # query=CHEMBL305821 num hits=2 minimum score=0.95 # Using CHEMBL305821 CHEMBL77162 969 . 1 32 35 0.00 [#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](=[#8])(=[#8])-[#7]-[#6]-[#6]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#6]:1:[#7]:[#6](:[#6]:[#7]:1)-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6](-[F])(-[F])-[F] # query=CHEMBL29991 num hits=2 minimum score=0.94 # Using CHEMBL29991 CHEMBL28476 970 . 1 13 13 0.00 [#6]-[#6]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1-[#8])-[#6](-[#6])-[#6] # query=CHEMBL1725890 num hits=2 minimum score=0.97 # Using CHEMBL1725890 CHEMBL1894264 971 . 1 25 28 0.00 [#6]-[#6]:1:[#6]:[#6]:[#6]:2:[#8]:[#6](:[#6]:3:[#6]:[#6](:[#16]:[#6]:3:[#6]:2:[#6]:1)-[#6](-[#7]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])=[#8] # query=CHEMBL377042 num hits=2 minimum score=0.98 # Using CHEMBL377042 CHEMBL212053 972 . 1 35 39 0.01 [#8]=[#6]:1:[#6]:2:[#6]:[#6]:[#6](:[#6]:[#6]:2:[#6]:[#7]:[#7]:1-[#6]:1:[#6]:[#6]:[#6](:[#7]:[#6]:1)-[#7]-1-[#6]-[#6]-[#6](-[#6]-1)-[#7]-[#7](-[#6]-[#6])-[#6]-[#6])-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[Cl] # query=CHEMBL1573155 num hits=2 minimum score=0.98 # Using CHEMBL1573155 CHEMBL1521908 973 . 1 18 19 0.09 [#8]=[#6](-[#6]-[#6]-[#7]-1-[#6](-[#6]-[#8]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]-1:2)=[#8])-[#7]-[#6]-[#6] # query=CHEMBL417463 num hits=2 minimum score=1.00 # Using CHEMBL1207583 CHEMBL417463 974 . 1 26 28 0.00 [#6]-[#6]-1(-[#16]-[#6]-2-[#7](-[#6]-1-[#6](-[#8])=[#8])-[#6](-[#6]-2-[#7]-[#6](=[#8])-[#7]-[#6]=[#6]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[Br])=[#8])-[#6] # query=CHEMBL56890 num hits=2 minimum score=0.92 # Using CHEMBL56890 CHEMBL56650 975 . 1 20 22 0.00 [#8]=[#6]:1:[#6]:2:[#6]:[#6]:[#6](:[#6]:[#6]:2:[#8]:[#6](:[#6]:1)-[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8])-[#8] ## Total: 975/1276.7s (0.8/s) Complete: 947/436.3s (2.2/s) Incomplete: 28/840.3s Fail: 0 Kill: 0 # query=CHEMBL1906991 num hits=2 minimum score=0.99 # Using CHEMBL1906991 CHEMBL1883266 976 . 1 28 30 0.00 [#6]-[#6]-1(-[#7](-[#6](=[#7]-[#6](=[#7]-1)-[#7])-[#7])-[#6]:1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#6](-[#7]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])-[Cl])-[#6] # query=CHEMBL374782 num hits=2 minimum score=0.98 # Using CHEMBL374782 CHEMBL376067 977 . 1 29 32 0.01 [#6]-[#6](-[#6]:1:[#6]:[#6]:[#6]:2:[#6](:[#6]:1):[#7](:[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:2:1)-[Cl])-[#16](-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6])(=[#8])=[#8])-[#6](-[#8])=[#8] # query=CHEMBL1880320 num hits=2 minimum score=0.96 # Using CHEMBL1880320 CHEMBL1409709 978 . 1 30 33 0.00 [#6]-[#6]:1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6]-[#8]-[#6]:1:[#6]:[#8]:[#6](:[#6]:[#6]:1=[#8])-[#6]-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=[#8])-[#6]:1:[#6]:[#6]:[#6]:[#8]:1 # query=CHEMBL1731139 num hits=2 minimum score=0.76 # Using CHEMBL1731139 CHEMBL1557168 979 . 1 19 19 0.71 [#6]-[#7]-[#6](-[#6]-[#6]-[#6](=[#8])-[#7]-[#7]-[#16](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(=[#8])=[#8])=[#8] # query=CHEMBL1546434 num hits=2 minimum score=0.97 # Using CHEMBL1546434 CHEMBL1360215 980 . 1 20 21 0.00 [#6]-[#6]-[#7]=[#6](-[#7](-[#6]-[#6]:1:[#6](:[#7]:[#8]:[#6]:1-[#6])-[#6])-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#16] # query=CHEMBL370298 num hits=2 minimum score=1.00 # Using CHEMBL370298 CHEMBL234370 981 . 1 41 45 0.01 [#6]-[#6]-[#8]-[#6](-[#7]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#6]-[#7](-[#6]-1-[#6]-[#6]:2:[#6]:[#6](:[#6]:[#6]:[#6]:2-[#7](-[#6]-1)-[#6]-[#6]:1:[#6]:[#7]:[#6]:[#7]:1-[#6])-[#6]#[#7])-[#16](=[#8])(=[#8])-[#6]:1:[#6]:[#7](:[#6]:[#7]:1)-[#6])=[#8] # query=CHEMBL1404845 num hits=2 minimum score=0.99 # Using CHEMBL1404845 CHEMBL1497910 982 . 1 26 28 0.00 [#6]-[#6]-[#6]-[#7]-[#6](-[#6]-[#6]-[#7]:1:[#7]:[#6](:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1=[#8])-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[Cl])=[#8] # query=CHEMBL1893312 num hits=2 minimum score=0.99 # Using CHEMBL1893312 CHEMBL1879968 983 . 1 33 35 0.00 [#6]-[#6]-[#6]-[#6]-[#7](-[#6]:1:[#6](:[#7](:[#6](:[#7]:[#6]:1=[#8])=[#8])-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7])-[#6](-[#6]-[#6]-[#16]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[F])=[#8] # query=CHEMBL1681835 num hits=2 minimum score=0.98 # Using CHEMBL1681835 CHEMBL1681882 984 . 1 33 36 0.00 [#6]-[#7]-[#6](-[#6]:1:[#6]:[#7]:[#6](:[#6](:[#6]:1)-[Cl])-[#7]-1-[#6]-[#6](-[#7](-[#6]-[#6]-1)-[#6]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[F])-[Cl])-[#6])=[#8] # query=CHEMBL1464185 num hits=2 minimum score=0.83 # Using CHEMBL1464185 CHEMBL80049 985 . 1 16 17 0.00 [#6]-[#6](-[#7]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL1596163 num hits=2 minimum score=0.81 # Using CHEMBL1596163 CHEMBL1470621 986 . 1 17 18 0.07 [#8]=[#16](-[#6]:1:[#6]:[#7](:[#7]:[#6]:1-[#6])-[#6])(-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6])=[#8] # query=CHEMBL285857 num hits=2 minimum score=0.98 # Using CHEMBL285857 CHEMBL34101 987 . 1 45 48 0.28 [#8]=[#6](-[#6](-[#6]-[#6]-[#6](-[#7]-[#6](-[#6](-[#7]-[#6]-1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#6])=[#8])-[#6]-[#6]-[#6](=[#8])-[#8])=[#8])-[#7]-[#6](-[#6]:1:[#6]:[#6](-[Cl]):[#6]:[#6](-[Cl]):[#6]:1)=[#8])-[#7]-1-[#6]-[#6]-[#6]-2(-[#6]-[#6]-1)-[#6]-[#6]-[#6]-[#6]-2 # query=CHEMBL116897 num hits=2 minimum score=0.84 # Using CHEMBL116897 CHEMBL325269 988 . 1 38 40 0.20 [#6]-[#6]-[#8]-[#6](-[#6]-[#16](-[#6]-[#6](-[#8]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])-[#8])-[#6]-[#8]-[#15](-[#8]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#8]-[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8] # query=CHEMBL1730520 num hits=2 minimum score=0.89 # Using CHEMBL1730520 CHEMBL564289 989 . 1 26 28 0.09 [#6]-[#6]-[#7]-[#6](-[#6](-[#6]-[#6]:1:[#6]:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#7]-[#6](-[#8]-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])=[#8] # query=CHEMBL35588 num hits=2 minimum score=0.96 # Using CHEMBL35588 CHEMBL89683 990 . 1 28 31 0.01 [#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]:1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#6]:1:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7]:[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2 # query=CHEMBL362415 num hits=2 minimum score=0.96 # Using CHEMBL362415 CHEMBL185060 991 . 1 20 23 0.05 [F]-[#6]:1:[#6](-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6](:[#6]:[#7]:1)-[#6]-1-[#6]-[#6]-2-[#6]-[#6]-[#6]-1-[#7]-2 # query=CHEMBL536228 num hits=2 minimum score=1.00 # Using CHEMBL536228 CHEMBL530669 992 . 1 25 27 2.45 [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6](-[#6]:2:[#6](:[#7]:[#6]:3:[#6]:[#6]:[#6]:[#6]:[#6]:2:3)-[#6])=[#6]-[#6]-1 # query=CHEMBL566916 num hits=2 minimum score=0.99 # Using CHEMBL566916 CHEMBL568000 993 . 1 29 31 0.06 [#6]-[#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](-[#7]-[#6]:2:[#7]:3:[#7]:[#6]:[#6]:[#6]:3:[#6](-[#6]#[#7]):[#6](:[#6]:2-[#6])-[#7]-[#6](-[#6]-[#6]-[#7])-[#6]-[#6]):[#6]:[#6]:1 # query=CHEMBL1642223 num hits=2 minimum score=0.94 # Using CHEMBL1642223 CHEMBL371487 994 . 1 23 24 0.03 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](-[#6]=[#6]-[#6]:2:[#6]:[#6](:[#6](:[#6](:[#6]:2)-[#8]-[#6])-[#8]-[#6])-[#8]-[#6]):[#6]:[#6]:1-[#8] # query=CHEMBL1529280 num hits=2 minimum score=0.93 # Using CHEMBL1529280 CHEMBL1895708 995 . 1 16 17 0.00 [#6]-[#6]-1(-[#6]-[#6](-[#6]=[#6](-[#6]-1)-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#8])=[#8])-[#6] # query=CHEMBL1257585 num hits=2 minimum score=0.97 # Using CHEMBL1257585 CHEMBL1256235 996 . 1 20 22 0.00 [#6]-[#6]-[#6]:1:[#6]:[#6]:2:[#7](:[#6](:[#8]:[#6]:2:[#6]:[#6]:1)=[#8])-[#6]-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#8] # query=CHEMBL1852198 num hits=2 minimum score=0.98 # Using CHEMBL1852198 CHEMBL1852200 997 . 1 23 25 0.07 [#6]-[#6]-[#6]-[#6](-[#6](-[#7]-[#6]:1:[#6]:[#16]:[#6]-2:[#6]:1-[#6](-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-2=[#8])=[#8])=[#8])-[#7] # query=CHEMBL370190 num hits=2 minimum score=0.99 # Using CHEMBL370190 CHEMBL203367 998 . 1 27 30 0.00 [#8]-[#6]-1(-[#6]-[#6](=[#7]-[#7]-1-[#6]:1:[#6]:2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[Cl]):[#7]:[#6]:[#6]:1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[F])(-[F])-[F] # query=CHEMBL1730997 num hits=2 minimum score=0.96 # Using CHEMBL1730997 CHEMBL1566765 999 . 1 27 30 0.00 [#6]:1:[#6]:[#8]:[#6](:[#6]:1)-[#6]-[#7]-[#6](-[#6]:1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#16](=[#8])(=[#8])-[#7]-1-[#6]-[#6]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]-1:2)=[#8] # query=CHEMBL491741 num hits=2 minimum score=0.90 # Using CHEMBL491741 CHEMBL493437 1000 . 1 31 32 0.28 [#6]-[#8]-[#6]:1:[#6]:[#6]:[#6](-[#6]-[#6](-[#7]-[#6](-[#6](-[#6])(-[#6])-[#6])-[#7]-[#6](=[#7]-[#6]#[#7])-[#7]-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2)=[#8]):[#6]:[#6]:1-[#8]-[#6] ## Total: 1000/1281.0s (0.8/s) Complete: 972/440.7s (2.2/s) Incomplete: 28/840.3s Fail: 0 Kill: 0 # # Summary # # Total 1000 in 1281.02 seconds (0.8/second) # 26552 atoms 28559 bonds; average 26.6 atoms 28.6 bonds # Complete 972 in 440.71 seconds (2.2/second) # 25200 atoms 27131 bonds; average 25.9 atoms 27.9 bonds # Incomplete 28 in 840.30 seconds (0.0/second) # 1352 atoms 1428 bonds; average 48.3 atoms 51.0 bonds # Fail 0 in 0.00 seconds (average N/A sec) # Kill 0 in 0.00 seconds (average N/A sec) fmcs-1.0/benchmark/chembl13_knearest_2.mcsb000644 000770 000024 00000244330 11754344113 021045 0ustar00dalkestaff000000 000000 #MCS-Benchmark/1 #File chembl13_knearest_2.smi # Test cases found using 2-nearest Tanimoto search. Seed=2486356142 # query=CHEMBL526291 num hits=2 minimum score=0.97 1 CHEMBL526291 CHEMBL498211 # query=CHEMBL79165 num hits=2 minimum score=0.87 2 CHEMBL79165 CHEMBL282433 # query=CHEMBL283052 num hits=2 minimum score=0.99 3 CHEMBL283052 CHEMBL26288 # query=CHEMBL357551 num hits=2 minimum score=1.00 4 CHEMBL153934 CHEMBL152361 # query=CHEMBL485450 num hits=2 minimum score=0.99 5 CHEMBL485450 CHEMBL498061 # query=CHEMBL57240 num hits=2 minimum score=1.00 6 CHEMBL57240 CHEMBL57287 # query=CHEMBL1385688 num hits=2 minimum score=0.98 7 CHEMBL1385688 CHEMBL1447662 # query=CHEMBL118111 num hits=2 minimum score=0.99 8 CHEMBL118111 CHEMBL450591 # query=CHEMBL348206 num hits=2 minimum score=0.95 9 CHEMBL348206 CHEMBL151444 # query=CHEMBL1765397 num hits=2 minimum score=1.00 10 CHEMBL1765397 CHEMBL359935 # query=CHEMBL565844 num hits=2 minimum score=0.89 11 CHEMBL565844 CHEMBL894 # query=CHEMBL7929 num hits=2 minimum score=0.91 12 CHEMBL7929 CHEMBL7914 # query=CHEMBL1097745 num hits=2 minimum score=0.81 13 CHEMBL1097745 CHEMBL1096398 # query=CHEMBL540787 num hits=2 minimum score=0.81 14 CHEMBL540787 CHEMBL1371050 # query=CHEMBL1592475 num hits=2 minimum score=0.88 15 CHEMBL1592475 CHEMBL1719573 # query=CHEMBL173535 num hits=2 minimum score=0.99 16 CHEMBL173535 CHEMBL368519 # query=CHEMBL1873089 num hits=2 minimum score=0.94 17 CHEMBL1873089 CHEMBL1334102 # query=CHEMBL1682991 num hits=2 minimum score=0.87 18 CHEMBL1682991 CHEMBL1682990 # query=CHEMBL294229 num hits=2 minimum score=0.99 19 CHEMBL294229 CHEMBL59869 # query=CHEMBL1501591 num hits=2 minimum score=0.79 20 CHEMBL1501591 CHEMBL1370010 # query=CHEMBL1491536 num hits=2 minimum score=0.95 21 CHEMBL1491536 CHEMBL1610402 # query=CHEMBL1398388 num hits=2 minimum score=0.95 22 CHEMBL1398388 CHEMBL1707239 # query=CHEMBL557548 num hits=2 minimum score=0.96 23 CHEMBL557548 CHEMBL539650 # query=CHEMBL605902 num hits=2 minimum score=0.98 24 CHEMBL605902 CHEMBL606276 # query=CHEMBL1085746 num hits=2 minimum score=0.89 25 CHEMBL1085746 CHEMBL589135 # query=CHEMBL1326573 num hits=2 minimum score=0.99 26 CHEMBL1326573 CHEMBL1534275 # query=CHEMBL191866 num hits=2 minimum score=0.97 27 CHEMBL191866 CHEMBL373148 # query=CHEMBL512663 num hits=2 minimum score=0.93 28 CHEMBL512663 CHEMBL469576 # query=CHEMBL1365757 num hits=2 minimum score=0.98 29 CHEMBL1365757 CHEMBL1336263 # query=CHEMBL1541444 num hits=2 minimum score=0.99 30 CHEMBL1541444 CHEMBL1471382 # query=CHEMBL259562 num hits=2 minimum score=0.87 31 CHEMBL259562 CHEMBL177909 # query=CHEMBL1515359 num hits=2 minimum score=0.98 32 CHEMBL1515359 CHEMBL1590658 # query=CHEMBL223517 num hits=2 minimum score=0.95 33 CHEMBL223517 CHEMBL375852 # query=CHEMBL57249 num hits=2 minimum score=0.98 34 CHEMBL57249 CHEMBL56975 # query=CHEMBL1435859 num hits=2 minimum score=0.99 35 CHEMBL1435859 CHEMBL1520489 # query=CHEMBL1354685 num hits=2 minimum score=0.93 36 CHEMBL1354685 CHEMBL471754 # query=CHEMBL1549146 num hits=2 minimum score=0.94 37 CHEMBL1549146 CHEMBL1536719 # query=CHEMBL197465 num hits=2 minimum score=0.91 38 CHEMBL197465 CHEMBL195452 # query=CHEMBL1415078 num hits=2 minimum score=0.96 39 CHEMBL1415078 CHEMBL1868349 # query=CHEMBL1564645 num hits=2 minimum score=0.96 40 CHEMBL1564645 CHEMBL1433675 # query=CHEMBL312185 num hits=2 minimum score=0.99 41 CHEMBL312185 CHEMBL314782 # query=CHEMBL1773608 num hits=2 minimum score=0.89 42 CHEMBL1773608 CHEMBL69224 # query=CHEMBL1365088 num hits=2 minimum score=0.95 43 CHEMBL1365088 CHEMBL1489011 # query=CHEMBL1862634 num hits=2 minimum score=0.98 44 CHEMBL1862634 CHEMBL1858421 # query=CHEMBL563796 num hits=2 minimum score=1.00 45 CHEMBL551656 CHEMBL563796 # query=CHEMBL1170490 num hits=2 minimum score=1.00 46 CHEMBL1170490 CHEMBL1683773 # query=CHEMBL1717387 num hits=2 minimum score=0.98 47 CHEMBL1717387 CHEMBL1347515 # query=CHEMBL136497 num hits=2 minimum score=0.91 48 CHEMBL136497 CHEMBL1490418 # query=CHEMBL452673 num hits=2 minimum score=0.93 49 CHEMBL452673 CHEMBL46084 # query=CHEMBL157509 num hits=2 minimum score=0.98 50 CHEMBL157509 CHEMBL182170 # query=CHEMBL1390704 num hits=2 minimum score=0.83 51 CHEMBL1390704 CHEMBL1410096 # query=CHEMBL1783552 num hits=2 minimum score=0.87 52 CHEMBL1783552 CHEMBL1783556 # query=CHEMBL144221 num hits=2 minimum score=0.84 53 CHEMBL144221 CHEMBL144276 # query=CHEMBL1716431 num hits=2 minimum score=0.98 54 CHEMBL1716431 CHEMBL1720610 # query=CHEMBL1254142 num hits=2 minimum score=0.99 55 CHEMBL1254142 CHEMBL1254396 # query=CHEMBL1086447 num hits=2 minimum score=0.69 56 CHEMBL1086447 CHEMBL256146 # query=CHEMBL455651 num hits=2 minimum score=0.99 57 CHEMBL455651 CHEMBL454648 # query=CHEMBL251545 num hits=2 minimum score=0.99 58 CHEMBL251545 CHEMBL251544 # query=CHEMBL1557193 num hits=2 minimum score=0.91 59 CHEMBL1557193 CHEMBL1455372 # query=CHEMBL1705567 num hits=2 minimum score=0.99 60 CHEMBL1705567 CHEMBL1543230 # query=CHEMBL129470 num hits=2 minimum score=0.95 61 CHEMBL129470 CHEMBL130352 # query=CHEMBL463786 num hits=2 minimum score=0.89 62 CHEMBL463786 CHEMBL456839 # query=CHEMBL1879423 num hits=2 minimum score=0.97 63 CHEMBL1879423 CHEMBL1892495 # query=CHEMBL1093042 num hits=2 minimum score=0.93 64 CHEMBL1093042 CHEMBL1092762 # query=CHEMBL1630591 num hits=2 minimum score=0.91 65 CHEMBL1630591 CHEMBL1630599 # query=CHEMBL360642 num hits=2 minimum score=0.99 66 CHEMBL360642 CHEMBL186585 # query=CHEMBL1209628 num hits=2 minimum score=0.99 67 CHEMBL1209628 CHEMBL1209625 # query=CHEMBL588683 num hits=2 minimum score=0.92 68 CHEMBL588683 CHEMBL1336856 # query=CHEMBL403999 num hits=2 minimum score=0.87 69 CHEMBL403999 CHEMBL252616 # query=CHEMBL1863000 num hits=2 minimum score=0.97 70 CHEMBL1863000 CHEMBL1863213 # query=CHEMBL230154 num hits=2 minimum score=1.00 71 CHEMBL218010 CHEMBL230154 # query=CHEMBL93151 num hits=2 minimum score=0.96 72 CHEMBL93151 CHEMBL92530 # query=CHEMBL62331 num hits=2 minimum score=0.88 73 CHEMBL62331 CHEMBL63979 # query=CHEMBL1684754 num hits=2 minimum score=0.96 74 CHEMBL1684754 CHEMBL1684751 # query=CHEMBL1303660 num hits=2 minimum score=0.99 75 CHEMBL1303660 CHEMBL1531488 # query=CHEMBL1414016 num hits=2 minimum score=0.94 76 CHEMBL1414016 CHEMBL11757 # query=CHEMBL56853 num hits=2 minimum score=0.98 77 CHEMBL56853 CHEMBL236609 # query=CHEMBL1507792 num hits=2 minimum score=0.90 78 CHEMBL1507792 CHEMBL1540709 # query=CHEMBL1626337 num hits=2 minimum score=0.96 79 CHEMBL1626337 CHEMBL1443519 # query=CHEMBL1426980 num hits=2 minimum score=0.98 80 CHEMBL1426980 CHEMBL1367779 # query=CHEMBL134572 num hits=2 minimum score=0.94 81 CHEMBL134572 CHEMBL334643 # query=CHEMBL186264 num hits=2 minimum score=1.00 82 CHEMBL186264 CHEMBL189774 # query=CHEMBL1076349 num hits=2 minimum score=0.92 83 CHEMBL1076349 CHEMBL1081540 # query=CHEMBL1429042 num hits=2 minimum score=0.89 84 CHEMBL1429042 CHEMBL1566722 # query=CHEMBL1496959 num hits=2 minimum score=0.87 85 CHEMBL1496959 CHEMBL1412911 # query=CHEMBL1346702 num hits=2 minimum score=0.98 86 CHEMBL1346702 CHEMBL1401072 # query=CHEMBL1877604 num hits=2 minimum score=0.95 87 CHEMBL1877604 CHEMBL1883026 # query=CHEMBL297333 num hits=2 minimum score=0.96 88 CHEMBL297333 CHEMBL1335686 # query=CHEMBL1834460 num hits=2 minimum score=0.99 89 CHEMBL1834460 CHEMBL1834459 # query=CHEMBL376730 num hits=2 minimum score=0.89 90 CHEMBL376730 CHEMBL221845 # query=CHEMBL1552152 num hits=2 minimum score=0.98 91 CHEMBL1552152 CHEMBL1455215 # query=CHEMBL1560249 num hits=2 minimum score=0.99 92 CHEMBL1560249 CHEMBL1325820 # query=CHEMBL573784 num hits=2 minimum score=0.83 93 CHEMBL573784 CHEMBL444505 # query=CHEMBL321253 num hits=2 minimum score=0.94 94 CHEMBL321253 CHEMBL113303 # query=CHEMBL1587600 num hits=2 minimum score=0.84 95 CHEMBL1587600 CHEMBL1577811 # query=CHEMBL1529305 num hits=2 minimum score=0.91 96 CHEMBL1529305 CHEMBL80533 # query=CHEMBL1412891 num hits=2 minimum score=0.99 97 CHEMBL1412891 CHEMBL1436349 # query=CHEMBL308924 num hits=2 minimum score=0.82 98 CHEMBL308924 CHEMBL306462 # query=CHEMBL1456124 num hits=2 minimum score=0.95 99 CHEMBL1456124 CHEMBL60169 # query=CHEMBL1494629 num hits=2 minimum score=0.97 100 CHEMBL1494629 CHEMBL1584098 # query=CHEMBL173740 num hits=2 minimum score=0.63 101 CHEMBL173740 CHEMBL149514 # query=CHEMBL586727 num hits=2 minimum score=0.78 102 CHEMBL586727 CHEMBL69464 # query=CHEMBL1486340 num hits=2 minimum score=0.81 103 CHEMBL1486340 CHEMBL1452458 # query=CHEMBL211403 num hits=2 minimum score=1.00 104 CHEMBL211403 CHEMBL1615485 # query=CHEMBL1391359 num hits=2 minimum score=0.89 105 CHEMBL1391359 CHEMBL1429455 # query=CHEMBL348321 num hits=2 minimum score=0.92 106 CHEMBL348321 CHEMBL157311 # query=CHEMBL1578524 num hits=2 minimum score=0.95 107 CHEMBL1578524 CHEMBL1416774 # query=CHEMBL39432 num hits=2 minimum score=0.93 108 CHEMBL39432 CHEMBL288239 # query=CHEMBL1408591 num hits=2 minimum score=0.96 109 CHEMBL1408591 CHEMBL1902218 # query=CHEMBL518634 num hits=2 minimum score=0.93 110 CHEMBL518634 CHEMBL1704815 # query=CHEMBL132029 num hits=2 minimum score=0.99 111 CHEMBL132029 CHEMBL424455 # query=CHEMBL1087235 num hits=2 minimum score=0.96 112 CHEMBL1087235 CHEMBL1088424 # query=CHEMBL1631985 num hits=2 minimum score=0.98 113 CHEMBL1631985 CHEMBL1631992 # query=CHEMBL1360358 num hits=2 minimum score=0.98 114 CHEMBL1360358 CHEMBL1882457 # query=CHEMBL1650166 num hits=2 minimum score=0.97 115 CHEMBL1650166 CHEMBL1650167 # query=CHEMBL446402 num hits=2 minimum score=0.99 116 CHEMBL446402 CHEMBL55548 # query=CHEMBL1301589 num hits=2 minimum score=0.92 117 CHEMBL1301589 CHEMBL1471462 # query=CHEMBL1179879 num hits=2 minimum score=1.00 118 CHEMBL1179879 CHEMBL103361 # query=CHEMBL1364465 num hits=2 minimum score=0.99 119 CHEMBL1364465 CHEMBL1512149 # query=CHEMBL1543239 num hits=2 minimum score=0.91 120 CHEMBL1543239 CHEMBL1564604 # query=CHEMBL14150 num hits=2 minimum score=0.94 121 CHEMBL14150 CHEMBL14263 # query=CHEMBL461747 num hits=2 minimum score=0.99 122 CHEMBL461747 CHEMBL459873 # query=CHEMBL1336167 num hits=2 minimum score=0.98 123 CHEMBL1336167 CHEMBL1557360 # query=CHEMBL1835542 num hits=2 minimum score=0.90 124 CHEMBL1835542 CHEMBL1627573 # query=CHEMBL1346488 num hits=2 minimum score=0.95 125 CHEMBL1346488 CHEMBL1507603 # query=CHEMBL497810 num hits=2 minimum score=0.99 126 CHEMBL497810 CHEMBL410462 # query=CHEMBL240571 num hits=2 minimum score=0.97 127 CHEMBL240571 CHEMBL240568 # query=CHEMBL1493110 num hits=2 minimum score=0.94 128 CHEMBL1493110 CHEMBL1307679 # query=CHEMBL1396278 num hits=2 minimum score=0.98 129 CHEMBL1396278 CHEMBL1513574 # query=CHEMBL1323993 num hits=2 minimum score=0.96 130 CHEMBL1323993 CHEMBL1893615 # query=CHEMBL463629 num hits=2 minimum score=1.00 131 CHEMBL463629 CHEMBL459694 # query=CHEMBL592286 num hits=2 minimum score=0.98 132 CHEMBL592286 CHEMBL602948 # query=CHEMBL1502981 num hits=2 minimum score=0.87 133 CHEMBL1502981 CHEMBL1326579 # query=CHEMBL1513849 num hits=2 minimum score=0.78 134 CHEMBL1513849 CHEMBL1309105 # query=CHEMBL314644 num hits=2 minimum score=0.98 135 CHEMBL314644 CHEMBL309322 # query=CHEMBL1258809 num hits=2 minimum score=0.83 136 CHEMBL1258809 CHEMBL483847 # query=CHEMBL1317644 num hits=2 minimum score=0.92 137 CHEMBL1317644 CHEMBL1545148 # query=CHEMBL1878427 num hits=2 minimum score=0.87 138 CHEMBL1878427 CHEMBL1902202 # query=CHEMBL1420530 num hits=2 minimum score=0.92 139 CHEMBL1420530 CHEMBL1491268 # query=CHEMBL314618 num hits=2 minimum score=1.00 140 CHEMBL314618 CHEMBL286759 # query=CHEMBL452117 num hits=2 minimum score=0.96 141 CHEMBL452117 CHEMBL500857 # query=CHEMBL537001 num hits=2 minimum score=0.98 142 CHEMBL537001 CHEMBL540890 # query=CHEMBL1490377 num hits=2 minimum score=0.98 143 CHEMBL1490377 CHEMBL1607984 # query=CHEMBL447883 num hits=2 minimum score=0.82 144 CHEMBL447883 CHEMBL486244 # query=CHEMBL1278036 num hits=2 minimum score=0.94 145 CHEMBL1278036 CHEMBL1278035 # query=CHEMBL552501 num hits=2 minimum score=0.92 146 CHEMBL552501 CHEMBL561836 # query=CHEMBL1526716 num hits=2 minimum score=0.95 147 CHEMBL1526716 CHEMBL1441140 # query=CHEMBL1474153 num hits=2 minimum score=0.99 148 CHEMBL1474153 CHEMBL1311442 # query=CHEMBL306291 num hits=2 minimum score=1.00 149 CHEMBL73627 CHEMBL73634 # query=CHEMBL1505672 num hits=2 minimum score=0.83 150 CHEMBL1505672 CHEMBL1324788 # query=CHEMBL1766875 num hits=2 minimum score=0.68 151 CHEMBL1766875 CHEMBL1766876 # query=CHEMBL1432592 num hits=2 minimum score=0.82 152 CHEMBL1432592 CHEMBL1715548 # query=CHEMBL1458595 num hits=2 minimum score=0.92 153 CHEMBL1458595 CHEMBL1725756 # query=CHEMBL1720832 num hits=2 minimum score=0.95 154 CHEMBL1720832 CHEMBL1903758 # query=CHEMBL99251 num hits=2 minimum score=0.96 155 CHEMBL99251 CHEMBL316507 # query=CHEMBL1561780 num hits=2 minimum score=0.90 156 CHEMBL1561780 CHEMBL1710839 # query=CHEMBL54177 num hits=2 minimum score=0.99 157 CHEMBL54177 CHEMBL368137 # query=CHEMBL323384 num hits=2 minimum score=0.91 158 CHEMBL323384 CHEMBL107659 # query=CHEMBL445410 num hits=2 minimum score=0.97 159 CHEMBL445410 CHEMBL234871 # query=CHEMBL260402 num hits=2 minimum score=0.97 160 CHEMBL260402 CHEMBL261039 # query=CHEMBL476205 num hits=2 minimum score=0.82 161 CHEMBL476205 CHEMBL67493 # query=CHEMBL1094532 num hits=2 minimum score=0.92 162 CHEMBL1094532 CHEMBL1094225 # query=CHEMBL1529929 num hits=2 minimum score=1.00 163 CHEMBL1532295 CHEMBL1529929 # query=CHEMBL515866 num hits=2 minimum score=0.97 164 CHEMBL515866 CHEMBL470231 # query=CHEMBL1241066 num hits=2 minimum score=0.77 165 CHEMBL1241066 CHEMBL112687 # query=CHEMBL99773 num hits=2 minimum score=0.99 166 CHEMBL99773 CHEMBL316911 # query=CHEMBL341071 num hits=2 minimum score=0.94 167 CHEMBL341071 CHEMBL338035 # query=CHEMBL1418043 num hits=2 minimum score=0.97 168 CHEMBL1418043 CHEMBL1710850 # query=CHEMBL1607821 num hits=2 minimum score=0.92 169 CHEMBL1607821 CHEMBL1742047 # query=CHEMBL165777 num hits=2 minimum score=0.84 170 CHEMBL165777 CHEMBL353572 # query=CHEMBL477844 num hits=2 minimum score=0.90 171 CHEMBL477844 CHEMBL509997 # query=CHEMBL322946 num hits=2 minimum score=0.84 172 CHEMBL322946 CHEMBL109052 # query=CHEMBL1416467 num hits=2 minimum score=0.98 173 CHEMBL1416467 CHEMBL1466499 # query=CHEMBL534552 num hits=2 minimum score=0.97 174 CHEMBL534552 CHEMBL528240 # query=CHEMBL1602901 num hits=2 minimum score=0.70 175 CHEMBL1602901 CHEMBL1341362 # query=CHEMBL100058 num hits=2 minimum score=0.83 176 CHEMBL100058 CHEMBL103509 # query=CHEMBL112773 num hits=2 minimum score=0.97 177 CHEMBL112773 CHEMBL110074 # query=CHEMBL1585139 num hits=2 minimum score=0.82 178 CHEMBL1585139 CHEMBL1515303 # query=CHEMBL1582693 num hits=2 minimum score=0.90 179 CHEMBL1582693 CHEMBL1444163 # query=CHEMBL361265 num hits=2 minimum score=0.99 180 CHEMBL361265 CHEMBL370950 # query=CHEMBL1320955 num hits=2 minimum score=0.75 181 CHEMBL1320955 CHEMBL1456519 # query=CHEMBL1890282 num hits=2 minimum score=0.95 182 CHEMBL1890282 CHEMBL1343013 # query=CHEMBL571367 num hits=2 minimum score=0.99 183 CHEMBL571367 CHEMBL571366 # query=CHEMBL279268 num hits=2 minimum score=0.95 184 CHEMBL279268 CHEMBL18251 # query=CHEMBL1585715 num hits=2 minimum score=0.96 185 CHEMBL1585715 CHEMBL1585411 # query=CHEMBL1554251 num hits=2 minimum score=0.99 186 CHEMBL1554251 CHEMBL1354889 # query=CHEMBL7120 num hits=2 minimum score=0.96 187 CHEMBL7120 CHEMBL414184 # query=CHEMBL1550007 num hits=2 minimum score=0.99 188 CHEMBL1550007 CHEMBL1505633 # query=CHEMBL250547 num hits=2 minimum score=1.00 189 CHEMBL250547 CHEMBL249689 # query=CHEMBL1479679 num hits=2 minimum score=0.94 190 CHEMBL1479679 CHEMBL1333382 # query=CHEMBL1531250 num hits=2 minimum score=0.98 191 CHEMBL1531250 CHEMBL186873 # query=CHEMBL83218 num hits=2 minimum score=0.96 192 CHEMBL83218 CHEMBL83958 # query=CHEMBL1387840 num hits=2 minimum score=1.00 193 CHEMBL1387840 CHEMBL1721611 # query=CHEMBL1205265 num hits=2 minimum score=1.00 194 CHEMBL72021 CHEMBL1205265 # query=CHEMBL1401542 num hits=2 minimum score=0.83 195 CHEMBL1401542 CHEMBL1406948 # query=CHEMBL469873 num hits=2 minimum score=0.96 196 CHEMBL469873 CHEMBL470694 # query=CHEMBL1683389 num hits=2 minimum score=0.95 197 CHEMBL1683389 CHEMBL1683380 # query=CHEMBL287438 num hits=2 minimum score=0.97 198 CHEMBL287438 CHEMBL26308 # query=CHEMBL1548042 num hits=2 minimum score=0.78 199 CHEMBL1548042 CHEMBL418770 # query=CHEMBL102702 num hits=2 minimum score=0.89 200 CHEMBL102702 CHEMBL191747 # query=CHEMBL1862983 num hits=2 minimum score=0.92 201 CHEMBL1862983 CHEMBL1863284 # query=CHEMBL1589902 num hits=2 minimum score=0.96 202 CHEMBL1589902 CHEMBL1553591 # query=CHEMBL131286 num hits=2 minimum score=0.98 203 CHEMBL131286 CHEMBL130831 # query=CHEMBL117020 num hits=2 minimum score=0.99 204 CHEMBL117020 CHEMBL117890 # query=CHEMBL48083 num hits=2 minimum score=0.82 205 CHEMBL48083 CHEMBL45780 # query=CHEMBL1383719 num hits=2 minimum score=0.98 206 CHEMBL1383719 CHEMBL1503468 # query=CHEMBL30415 num hits=2 minimum score=0.85 207 CHEMBL30415 CHEMBL73653 # query=CHEMBL1317948 num hits=2 minimum score=0.96 208 CHEMBL1317948 CHEMBL1315586 # query=CHEMBL388030 num hits=2 minimum score=0.95 209 CHEMBL388030 CHEMBL234297 # query=CHEMBL1709869 num hits=2 minimum score=0.77 210 CHEMBL1709869 CHEMBL1456727 # query=CHEMBL1224219 num hits=2 minimum score=0.95 211 CHEMBL1224219 CHEMBL1224220 # query=CHEMBL1382003 num hits=2 minimum score=0.98 212 CHEMBL1382003 CHEMBL361399 # query=CHEMBL181548 num hits=2 minimum score=0.98 213 CHEMBL181548 CHEMBL362437 # query=CHEMBL285948 num hits=2 minimum score=0.98 214 CHEMBL285948 CHEMBL407310 # query=CHEMBL601651 num hits=2 minimum score=0.97 215 CHEMBL601651 CHEMBL598070 # query=CHEMBL547978 num hits=2 minimum score=0.93 216 CHEMBL547978 CHEMBL528237 # query=CHEMBL364519 num hits=2 minimum score=0.96 217 CHEMBL364519 CHEMBL371366 # query=CHEMBL523963 num hits=2 minimum score=0.94 218 CHEMBL523963 CHEMBL522957 # query=CHEMBL407779 num hits=2 minimum score=1.00 219 CHEMBL407779 CHEMBL263358 # query=CHEMBL371930 num hits=2 minimum score=0.76 220 CHEMBL371930 CHEMBL1644316 # query=CHEMBL260907 num hits=2 minimum score=0.99 221 CHEMBL260907 CHEMBL259776 # query=CHEMBL1364025 num hits=2 minimum score=0.84 222 CHEMBL1364025 CHEMBL1878461 # query=CHEMBL1090993 num hits=2 minimum score=1.00 223 CHEMBL1090993 CHEMBL1090991 # query=CHEMBL14683 num hits=2 minimum score=0.89 224 CHEMBL14683 CHEMBL14801 # query=CHEMBL340222 num hits=2 minimum score=0.86 225 CHEMBL340222 CHEMBL121751 # query=CHEMBL569319 num hits=2 minimum score=1.00 226 CHEMBL569319 CHEMBL569679 # query=CHEMBL33240 num hits=2 minimum score=0.88 227 CHEMBL33240 CHEMBL542633 # query=CHEMBL269660 num hits=2 minimum score=0.94 228 CHEMBL269660 CHEMBL63202 # query=CHEMBL319090 num hits=2 minimum score=1.00 229 CHEMBL319090 CHEMBL1183812 # query=CHEMBL1380450 num hits=2 minimum score=0.99 230 CHEMBL1380450 CHEMBL1313908 # query=CHEMBL1877581 num hits=2 minimum score=0.98 231 CHEMBL1877581 CHEMBL1382356 # query=CHEMBL1287992 num hits=2 minimum score=0.96 232 CHEMBL1287992 CHEMBL1288625 # query=CHEMBL535836 num hits=2 minimum score=0.98 233 CHEMBL535836 CHEMBL536972 # query=CHEMBL59529 num hits=2 minimum score=0.99 234 CHEMBL59529 CHEMBL53453 # query=CHEMBL66634 num hits=2 minimum score=0.98 235 CHEMBL66634 CHEMBL68730 # query=CHEMBL1376107 num hits=2 minimum score=0.95 236 CHEMBL1376107 CHEMBL1724687 # query=CHEMBL1708150 num hits=2 minimum score=0.94 237 CHEMBL1708150 CHEMBL1359275 # query=CHEMBL1464068 num hits=2 minimum score=0.98 238 CHEMBL1464068 CHEMBL1416943 # query=CHEMBL1465573 num hits=2 minimum score=0.85 239 CHEMBL1465573 CHEMBL1324081 # query=CHEMBL1332450 num hits=2 minimum score=0.95 240 CHEMBL1332450 CHEMBL592596 # query=CHEMBL1835863 num hits=2 minimum score=0.95 241 CHEMBL1835863 CHEMBL1835864 # query=CHEMBL309720 num hits=2 minimum score=1.00 242 CHEMBL309720 CHEMBL74141 # query=CHEMBL1210902 num hits=2 minimum score=0.99 243 CHEMBL1210902 CHEMBL1210899 # query=CHEMBL1087823 num hits=2 minimum score=0.95 244 CHEMBL1087823 CHEMBL1099367 # query=CHEMBL1229251 num hits=2 minimum score=1.00 245 CHEMBL1229251 CHEMBL1214872 # query=CHEMBL1438657 num hits=2 minimum score=0.96 246 CHEMBL1438657 CHEMBL1325938 # query=CHEMBL203870 num hits=2 minimum score=0.99 247 CHEMBL203870 CHEMBL38999 # query=CHEMBL157994 num hits=2 minimum score=0.93 248 CHEMBL157994 CHEMBL170854 # query=CHEMBL1773765 num hits=2 minimum score=0.96 249 CHEMBL1773765 CHEMBL1773764 # query=CHEMBL1890200 num hits=2 minimum score=0.97 250 CHEMBL1890200 CHEMBL1868471 # query=CHEMBL261563 num hits=2 minimum score=0.92 251 CHEMBL261563 CHEMBL438909 # query=CHEMBL443922 num hits=2 minimum score=0.96 252 CHEMBL443922 CHEMBL488912 # query=CHEMBL326614 num hits=2 minimum score=0.97 253 CHEMBL326614 CHEMBL345010 # query=CHEMBL1388546 num hits=2 minimum score=0.81 254 CHEMBL1388546 CHEMBL1404348 # query=CHEMBL1447049 num hits=2 minimum score=0.99 255 CHEMBL1447049 CHEMBL1436558 # query=CHEMBL1516307 num hits=2 minimum score=0.94 256 CHEMBL1516307 CHEMBL1371147 # query=CHEMBL601398 num hits=2 minimum score=0.81 257 CHEMBL601398 CHEMBL529569 # query=CHEMBL160400 num hits=2 minimum score=0.99 258 CHEMBL160400 CHEMBL156748 # query=CHEMBL566138 num hits=2 minimum score=0.91 259 CHEMBL566138 CHEMBL566137 # query=CHEMBL1596238 num hits=2 minimum score=0.78 260 CHEMBL1596238 CHEMBL1548909 # query=CHEMBL1431076 num hits=2 minimum score=1.00 261 CHEMBL1431076 CHEMBL1332051 # query=CHEMBL1641782 num hits=2 minimum score=0.95 262 CHEMBL1641782 CHEMBL1683654 # query=CHEMBL1075990 num hits=2 minimum score=0.88 263 CHEMBL1075990 CHEMBL1080842 # query=CHEMBL75345 num hits=2 minimum score=1.00 264 CHEMBL75345 CHEMBL176445 # query=CHEMBL132810 num hits=2 minimum score=0.87 265 CHEMBL132810 CHEMBL341202 # query=CHEMBL1379378 num hits=2 minimum score=1.00 266 CHEMBL1379378 CHEMBL547656 # query=CHEMBL346196 num hits=2 minimum score=0.99 267 CHEMBL346196 CHEMBL148452 # query=CHEMBL1083433 num hits=2 minimum score=0.92 268 CHEMBL1083433 CHEMBL1371311 # query=CHEMBL105614 num hits=2 minimum score=0.87 269 CHEMBL105614 CHEMBL324440 # query=CHEMBL212511 num hits=2 minimum score=0.97 270 CHEMBL212511 CHEMBL210290 # query=CHEMBL409274 num hits=2 minimum score=0.98 271 CHEMBL409274 CHEMBL439413 # query=CHEMBL1520247 num hits=2 minimum score=0.99 272 CHEMBL1520247 CHEMBL1365425 # query=CHEMBL237105 num hits=2 minimum score=0.93 273 CHEMBL237105 CHEMBL395903 # query=CHEMBL175713 num hits=2 minimum score=0.98 274 CHEMBL175713 CHEMBL177654 # query=CHEMBL1632572 num hits=2 minimum score=0.97 275 CHEMBL1632572 CHEMBL1632571 # query=CHEMBL1716572 num hits=2 minimum score=1.00 276 CHEMBL1716572 CHEMBL1482051 # query=CHEMBL49144 num hits=2 minimum score=0.99 277 CHEMBL49144 CHEMBL49463 # query=CHEMBL1830988 num hits=2 minimum score=0.98 278 CHEMBL1830988 CHEMBL1830985 # query=CHEMBL346260 num hits=2 minimum score=0.92 279 CHEMBL346260 CHEMBL158244 # query=CHEMBL1532319 num hits=2 minimum score=0.82 280 CHEMBL1532319 CHEMBL1489359 # query=CHEMBL1718032 num hits=2 minimum score=0.93 281 CHEMBL1718032 CHEMBL1321928 # query=CHEMBL1478626 num hits=2 minimum score=1.00 282 CHEMBL1478626 CHEMBL1883628 # query=CHEMBL347336 num hits=2 minimum score=0.95 283 CHEMBL347336 CHEMBL154541 # query=CHEMBL590485 num hits=2 minimum score=0.45 284 CHEMBL590485 CHEMBL1210684 # query=CHEMBL265228 num hits=2 minimum score=0.94 285 CHEMBL265228 CHEMBL293609 # query=CHEMBL1873437 num hits=2 minimum score=0.92 286 CHEMBL1873437 CHEMBL1900799 # query=CHEMBL398219 num hits=2 minimum score=0.99 287 CHEMBL398219 CHEMBL243126 # query=CHEMBL1334554 num hits=2 minimum score=0.97 288 CHEMBL1334554 CHEMBL1583940 # query=CHEMBL131112 num hits=2 minimum score=0.97 289 CHEMBL131112 CHEMBL130736 # query=CHEMBL416310 num hits=2 minimum score=0.99 290 CHEMBL416310 CHEMBL55037 # query=CHEMBL136482 num hits=2 minimum score=0.94 291 CHEMBL136482 CHEMBL342671 # query=CHEMBL1819461 num hits=2 minimum score=0.99 292 CHEMBL1819461 CHEMBL1819457 # query=CHEMBL141652 num hits=2 minimum score=1.00 293 CHEMBL141652 CHEMBL123493 # query=CHEMBL193034 num hits=2 minimum score=0.99 294 CHEMBL193034 CHEMBL234130 # query=CHEMBL517866 num hits=2 minimum score=0.98 295 CHEMBL517866 CHEMBL1808302 # query=CHEMBL171762 num hits=2 minimum score=0.94 296 CHEMBL171762 CHEMBL354590 # query=CHEMBL1333301 num hits=2 minimum score=0.86 297 CHEMBL1333301 CHEMBL1459340 # query=CHEMBL1729198 num hits=2 minimum score=0.97 298 CHEMBL1729198 CHEMBL1549596 # query=CHEMBL556306 num hits=2 minimum score=0.94 299 CHEMBL556306 CHEMBL563171 # query=CHEMBL76030 num hits=2 minimum score=0.94 300 CHEMBL76030 CHEMBL78382 # query=CHEMBL159564 num hits=2 minimum score=1.00 301 CHEMBL159564 CHEMBL161247 # query=CHEMBL417543 num hits=2 minimum score=0.95 302 CHEMBL417543 CHEMBL133592 # query=CHEMBL1669577 num hits=2 minimum score=1.00 303 CHEMBL1669577 CHEMBL1669575 # query=CHEMBL1546363 num hits=2 minimum score=0.95 304 CHEMBL1546363 CHEMBL1608916 # query=CHEMBL1080250 num hits=2 minimum score=0.96 305 CHEMBL1080250 CHEMBL1080248 # query=CHEMBL1608662 num hits=2 minimum score=0.99 306 CHEMBL1608662 CHEMBL1399410 # query=CHEMBL297212 num hits=2 minimum score=0.86 307 CHEMBL297212 CHEMBL47596 # query=CHEMBL1532167 num hits=2 minimum score=0.87 308 CHEMBL1532167 CHEMBL1536816 # query=CHEMBL1720632 num hits=2 minimum score=0.99 309 CHEMBL1720632 CHEMBL1378779 # query=CHEMBL390344 num hits=2 minimum score=0.88 310 CHEMBL390344 CHEMBL222822 # query=CHEMBL77666 num hits=2 minimum score=0.96 311 CHEMBL77666 CHEMBL78031 # query=CHEMBL56806 num hits=2 minimum score=0.91 312 CHEMBL56806 CHEMBL56817 # query=CHEMBL598424 num hits=2 minimum score=0.66 313 CHEMBL598424 CHEMBL598423 # query=CHEMBL547326 num hits=2 minimum score=0.84 314 CHEMBL547326 CHEMBL526053 # query=CHEMBL592290 num hits=2 minimum score=0.82 315 CHEMBL592290 CHEMBL604457 # query=CHEMBL186725 num hits=2 minimum score=0.94 316 CHEMBL186725 CHEMBL188305 # query=CHEMBL1469913 num hits=2 minimum score=0.97 317 CHEMBL1469913 CHEMBL1454602 # query=CHEMBL1448063 num hits=2 minimum score=0.94 318 CHEMBL1448063 CHEMBL1613432 # query=CHEMBL1597593 num hits=2 minimum score=0.86 319 CHEMBL1597593 CHEMBL45221 # query=CHEMBL604039 num hits=2 minimum score=0.99 320 CHEMBL604039 CHEMBL602947 # query=CHEMBL15721 num hits=2 minimum score=0.86 321 CHEMBL15721 CHEMBL1302283 # query=CHEMBL355780 num hits=2 minimum score=0.98 322 CHEMBL355780 CHEMBL276556 # query=CHEMBL1410896 num hits=2 minimum score=0.88 323 CHEMBL1410896 CHEMBL1518201 # query=CHEMBL520615 num hits=2 minimum score=0.95 324 CHEMBL520615 CHEMBL236150 # query=CHEMBL347685 num hits=2 minimum score=0.96 325 CHEMBL347685 CHEMBL129 # query=CHEMBL1465966 num hits=2 minimum score=0.60 326 CHEMBL1465966 CHEMBL1332820 # query=CHEMBL248058 num hits=2 minimum score=0.98 327 CHEMBL248058 CHEMBL397774 # query=CHEMBL1460837 num hits=2 minimum score=0.98 328 CHEMBL1460837 CHEMBL1541193 # query=CHEMBL57225 num hits=2 minimum score=0.94 329 CHEMBL57225 CHEMBL56514 # query=CHEMBL1240738 num hits=2 minimum score=1.00 330 CHEMBL1240742 CHEMBL1240736 # query=CHEMBL18378 num hits=2 minimum score=0.99 331 CHEMBL18378 CHEMBL18472 # query=CHEMBL1888159 num hits=2 minimum score=0.97 332 CHEMBL1888159 CHEMBL1361723 # query=CHEMBL1080788 num hits=2 minimum score=0.92 333 CHEMBL1080788 CHEMBL1078312 # query=CHEMBL269631 num hits=2 minimum score=0.97 334 CHEMBL269631 CHEMBL280022 # query=CHEMBL428240 num hits=2 minimum score=0.93 335 CHEMBL428240 CHEMBL439679 # query=CHEMBL1645351 num hits=2 minimum score=1.00 336 CHEMBL1645351 CHEMBL1771388 # query=CHEMBL1420825 num hits=2 minimum score=0.99 337 CHEMBL1420825 CHEMBL1460431 # query=CHEMBL56708 num hits=2 minimum score=1.00 338 CHEMBL55367 CHEMBL56708 # query=CHEMBL1082588 num hits=2 minimum score=1.00 339 CHEMBL1082588 CHEMBL1083241 # query=CHEMBL1418786 num hits=2 minimum score=0.83 340 CHEMBL1418786 CHEMBL1322220 # query=CHEMBL597415 num hits=2 minimum score=0.98 341 CHEMBL597415 CHEMBL598439 # query=CHEMBL75167 num hits=2 minimum score=0.95 342 CHEMBL75167 CHEMBL73912 # query=CHEMBL241750 num hits=2 minimum score=1.00 343 CHEMBL241750 CHEMBL475740 # query=CHEMBL404603 num hits=2 minimum score=1.00 344 CHEMBL404603 CHEMBL407578 # query=CHEMBL1702554 num hits=2 minimum score=0.95 345 CHEMBL1702554 CHEMBL1887969 # query=CHEMBL118153 num hits=2 minimum score=0.91 346 CHEMBL118153 CHEMBL409261 # query=CHEMBL1822660 num hits=2 minimum score=1.00 347 CHEMBL1822660 CHEMBL1822657 # query=CHEMBL300544 num hits=2 minimum score=0.99 348 CHEMBL300544 CHEMBL58440 # query=CHEMBL1651417 num hits=2 minimum score=1.00 349 CHEMBL1651417 CHEMBL1651416 # query=CHEMBL1098592 num hits=2 minimum score=0.88 350 CHEMBL1098592 CHEMBL1094574 # query=CHEMBL546070 num hits=2 minimum score=0.97 351 CHEMBL546070 CHEMBL534645 # query=CHEMBL1790844 num hits=2 minimum score=0.97 352 CHEMBL1790844 CHEMBL326539 # query=CHEMBL1437642 num hits=2 minimum score=0.97 353 CHEMBL1437642 CHEMBL1590846 # query=CHEMBL539785 num hits=2 minimum score=0.94 354 CHEMBL539785 CHEMBL555068 # query=CHEMBL561595 num hits=2 minimum score=1.00 355 CHEMBL561595 CHEMBL564632 # query=CHEMBL1346239 num hits=2 minimum score=0.88 356 CHEMBL1346239 CHEMBL1566675 # query=CHEMBL1863018 num hits=2 minimum score=0.97 357 CHEMBL1863018 CHEMBL1863280 # query=CHEMBL16419 num hits=2 minimum score=0.77 358 CHEMBL16419 CHEMBL1210771 # query=CHEMBL1092461 num hits=2 minimum score=0.98 359 CHEMBL1092461 CHEMBL271519 # query=CHEMBL369112 num hits=2 minimum score=0.90 360 CHEMBL369112 CHEMBL359631 # query=CHEMBL409689 num hits=2 minimum score=0.94 361 CHEMBL409689 CHEMBL432591 # query=CHEMBL1434076 num hits=2 minimum score=0.92 362 CHEMBL1434076 CHEMBL1593705 # query=CHEMBL396113 num hits=2 minimum score=0.98 363 CHEMBL396113 CHEMBL239793 # query=CHEMBL1553880 num hits=2 minimum score=0.99 364 CHEMBL1553880 CHEMBL1434210 # query=CHEMBL1450688 num hits=2 minimum score=0.93 365 CHEMBL1450688 CHEMBL1344495 # query=CHEMBL1484719 num hits=2 minimum score=0.95 366 CHEMBL1484719 CHEMBL1575432 # query=CHEMBL188233 num hits=2 minimum score=0.85 367 CHEMBL188233 CHEMBL187442 # query=CHEMBL1669371 num hits=2 minimum score=1.00 368 CHEMBL1669371 CHEMBL1669372 # query=CHEMBL1783735 num hits=2 minimum score=0.96 369 CHEMBL1783735 CHEMBL608393 # query=CHEMBL567177 num hits=2 minimum score=0.81 370 CHEMBL567177 CHEMBL583708 # query=CHEMBL1760050 num hits=2 minimum score=0.97 371 CHEMBL1760050 CHEMBL1760052 # query=CHEMBL259100 num hits=2 minimum score=1.00 372 CHEMBL500527 CHEMBL1083581 # query=CHEMBL1473737 num hits=2 minimum score=0.98 373 CHEMBL1473737 CHEMBL1473702 # query=CHEMBL1312531 num hits=2 minimum score=0.93 374 CHEMBL1312531 CHEMBL1414252 # query=CHEMBL1338974 num hits=2 minimum score=0.99 375 CHEMBL1338974 CHEMBL1414854 # query=CHEMBL1523079 num hits=2 minimum score=0.89 376 CHEMBL1523079 CHEMBL1359608 # query=CHEMBL80020 num hits=2 minimum score=0.98 377 CHEMBL80020 CHEMBL309473 # query=CHEMBL413277 num hits=2 minimum score=1.00 378 CHEMBL413277 CHEMBL122895 # query=CHEMBL1582293 num hits=2 minimum score=0.91 379 CHEMBL1582293 CHEMBL1351052 # query=CHEMBL1454694 num hits=2 minimum score=0.82 380 CHEMBL1454694 CHEMBL1701969 # query=CHEMBL437574 num hits=2 minimum score=1.00 381 CHEMBL437574 CHEMBL391220 # query=CHEMBL218375 num hits=2 minimum score=0.98 382 CHEMBL218375 CHEMBL218369 # query=CHEMBL573767 num hits=2 minimum score=0.94 383 CHEMBL573767 CHEMBL573821 # query=CHEMBL1400132 num hits=2 minimum score=0.94 384 CHEMBL1400132 CHEMBL1531258 # query=CHEMBL220914 num hits=2 minimum score=0.98 385 CHEMBL220914 CHEMBL221910 # query=CHEMBL130791 num hits=2 minimum score=1.00 386 CHEMBL42740 CHEMBL130791 # query=CHEMBL529457 num hits=2 minimum score=0.96 387 CHEMBL529457 CHEMBL545860 # query=CHEMBL1812692 num hits=2 minimum score=0.92 388 CHEMBL1812692 CHEMBL258476 # query=CHEMBL1405811 num hits=2 minimum score=0.87 389 CHEMBL1405811 CHEMBL1413891 # query=CHEMBL1350360 num hits=2 minimum score=0.96 390 CHEMBL1350360 CHEMBL1410547 # query=CHEMBL409038 num hits=2 minimum score=0.78 391 CHEMBL409038 CHEMBL561916 # query=CHEMBL250619 num hits=2 minimum score=0.99 392 CHEMBL250619 CHEMBL248622 # query=CHEMBL439227 num hits=2 minimum score=0.93 393 CHEMBL439227 CHEMBL254708 # query=CHEMBL487215 num hits=2 minimum score=1.00 394 CHEMBL487215 CHEMBL519736 # query=CHEMBL1490328 num hits=2 minimum score=0.93 395 CHEMBL1490328 CHEMBL1742157 # query=CHEMBL1576880 num hits=2 minimum score=0.85 396 CHEMBL1576880 CHEMBL22005 # query=CHEMBL92392 num hits=2 minimum score=0.91 397 CHEMBL92392 CHEMBL319953 # query=CHEMBL271948 num hits=2 minimum score=0.91 398 CHEMBL271948 CHEMBL271947 # query=CHEMBL341314 num hits=2 minimum score=0.98 399 CHEMBL341314 CHEMBL336978 # query=CHEMBL1669411 num hits=2 minimum score=0.98 400 CHEMBL1669411 CHEMBL1669408 # query=CHEMBL471039 num hits=2 minimum score=0.95 401 CHEMBL471039 CHEMBL514312 # query=CHEMBL1184499 num hits=2 minimum score=0.99 402 CHEMBL1184499 CHEMBL352535 # query=CHEMBL488270 num hits=2 minimum score=1.00 403 CHEMBL488270 CHEMBL447317 # query=CHEMBL1328212 num hits=2 minimum score=0.99 404 CHEMBL1328212 CHEMBL1547357 # query=CHEMBL165799 num hits=2 minimum score=0.90 405 CHEMBL165799 CHEMBL165548 # query=CHEMBL415027 num hits=2 minimum score=1.00 406 CHEMBL415027 CHEMBL1615568 # query=CHEMBL340548 num hits=2 minimum score=0.93 407 CHEMBL340548 CHEMBL341008 # query=CHEMBL1410918 num hits=2 minimum score=0.89 408 CHEMBL1410918 CHEMBL1598421 # query=CHEMBL281826 num hits=2 minimum score=0.96 409 CHEMBL281826 CHEMBL20460 # query=CHEMBL1492152 num hits=2 minimum score=0.89 410 CHEMBL1492152 CHEMBL1598117 # query=CHEMBL1411084 num hits=2 minimum score=0.96 411 CHEMBL1411084 CHEMBL1487551 # query=CHEMBL1554124 num hits=2 minimum score=0.98 412 CHEMBL1554124 CHEMBL1727186 # query=CHEMBL11350 num hits=2 minimum score=0.84 413 CHEMBL11350 CHEMBL510429 # query=CHEMBL1323743 num hits=2 minimum score=0.90 414 CHEMBL1323743 CHEMBL1607197 # query=CHEMBL1080315 num hits=2 minimum score=0.96 415 CHEMBL1080315 CHEMBL1080885 # query=CHEMBL1335935 num hits=2 minimum score=0.98 416 CHEMBL1335935 CHEMBL1511708 # query=CHEMBL1712307 num hits=2 minimum score=0.93 417 CHEMBL1712307 CHEMBL1552700 # query=CHEMBL1865161 num hits=2 minimum score=0.97 418 CHEMBL1865161 CHEMBL1406902 # query=CHEMBL185430 num hits=2 minimum score=0.96 419 CHEMBL185430 CHEMBL187539 # query=CHEMBL1609828 num hits=2 minimum score=0.97 420 CHEMBL1609828 CHEMBL1720307 # query=CHEMBL552660 num hits=2 minimum score=0.89 421 CHEMBL552660 CHEMBL539775 # query=CHEMBL482960 num hits=2 minimum score=0.71 422 CHEMBL482960 CHEMBL483345 # query=CHEMBL1601598 num hits=2 minimum score=0.96 423 CHEMBL1601598 CHEMBL1608875 # query=CHEMBL1426972 num hits=2 minimum score=0.91 424 CHEMBL1426972 CHEMBL1365834 # query=CHEMBL402652 num hits=2 minimum score=0.99 425 CHEMBL402652 CHEMBL406047 # query=CHEMBL1370620 num hits=2 minimum score=0.97 426 CHEMBL1370620 CHEMBL1300124 # query=CHEMBL30688 num hits=2 minimum score=0.94 427 CHEMBL30688 CHEMBL281208 # query=CHEMBL496586 num hits=2 minimum score=0.99 428 CHEMBL496586 CHEMBL496385 # query=CHEMBL586280 num hits=2 minimum score=0.98 429 CHEMBL586280 CHEMBL532884 # query=CHEMBL1356407 num hits=2 minimum score=0.96 430 CHEMBL1356407 CHEMBL1469748 # query=CHEMBL1432328 num hits=2 minimum score=0.87 431 CHEMBL1432328 CHEMBL1402114 # query=CHEMBL1444766 num hits=2 minimum score=0.97 432 CHEMBL1444766 CHEMBL1490686 # query=CHEMBL1651944 num hits=2 minimum score=0.99 433 CHEMBL1651944 CHEMBL1652007 # query=CHEMBL323381 num hits=2 minimum score=0.99 434 CHEMBL323381 CHEMBL325101 # query=CHEMBL50772 num hits=2 minimum score=0.99 435 CHEMBL50772 CHEMBL431355 # query=CHEMBL1489656 num hits=2 minimum score=0.88 436 CHEMBL1489656 CHEMBL1452276 # query=CHEMBL1382340 num hits=2 minimum score=0.98 437 CHEMBL1382340 CHEMBL1454494 # query=CHEMBL1410714 num hits=2 minimum score=0.95 438 CHEMBL1410714 CHEMBL1702168 # query=CHEMBL1458890 num hits=2 minimum score=0.99 439 CHEMBL1458890 CHEMBL1401466 # query=CHEMBL1719655 num hits=2 minimum score=0.93 440 CHEMBL1719655 CHEMBL1713954 # query=CHEMBL441421 num hits=2 minimum score=0.88 441 CHEMBL441421 CHEMBL284114 # query=CHEMBL1335223 num hits=2 minimum score=0.71 442 CHEMBL1335223 CHEMBL1299710 # query=CHEMBL1434829 num hits=2 minimum score=0.99 443 CHEMBL1434829 CHEMBL1397901 # query=CHEMBL218342 num hits=2 minimum score=1.00 444 CHEMBL217714 CHEMBL218342 # query=CHEMBL469405 num hits=2 minimum score=1.00 445 CHEMBL469405 CHEMBL511779 # query=CHEMBL1271003 num hits=2 minimum score=0.92 446 CHEMBL1271003 CHEMBL1270905 # query=CHEMBL600410 num hits=2 minimum score=0.97 447 CHEMBL600410 CHEMBL604751 # query=CHEMBL1427771 num hits=2 minimum score=0.96 448 CHEMBL1427771 CHEMBL1410180 # query=CHEMBL102648 num hits=2 minimum score=0.87 449 CHEMBL102648 CHEMBL144697 # query=CHEMBL120995 num hits=2 minimum score=0.83 450 CHEMBL120995 CHEMBL78680 # query=CHEMBL1212982 num hits=2 minimum score=0.99 451 CHEMBL1212982 CHEMBL1212987 # query=CHEMBL1241710 num hits=2 minimum score=0.91 452 CHEMBL1241710 CHEMBL1241616 # query=CHEMBL418546 num hits=2 minimum score=0.94 453 CHEMBL418546 CHEMBL16994 # query=CHEMBL483020 num hits=2 minimum score=0.87 454 CHEMBL483020 CHEMBL483021 # query=CHEMBL1823870 num hits=2 minimum score=0.99 455 CHEMBL1823870 CHEMBL1823868 # query=CHEMBL1490456 num hits=2 minimum score=1.00 456 CHEMBL1490456 CHEMBL1422448 # query=CHEMBL98996 num hits=2 minimum score=0.89 457 CHEMBL98996 CHEMBL98538 # query=CHEMBL1454880 num hits=2 minimum score=0.95 458 CHEMBL1454880 CHEMBL1514718 # query=CHEMBL1335071 num hits=2 minimum score=0.70 459 CHEMBL1335071 CHEMBL1546296 # query=CHEMBL365544 num hits=2 minimum score=0.98 460 CHEMBL365544 CHEMBL194642 # query=CHEMBL119330 num hits=2 minimum score=0.98 461 CHEMBL119330 CHEMBL401425 # query=CHEMBL510128 num hits=2 minimum score=0.95 462 CHEMBL510128 CHEMBL508718 # query=CHEMBL88612 num hits=2 minimum score=0.87 463 CHEMBL88612 CHEMBL1877619 # query=CHEMBL161764 num hits=2 minimum score=0.92 464 CHEMBL161764 CHEMBL161814 # query=CHEMBL1503746 num hits=2 minimum score=0.88 465 CHEMBL1503746 CHEMBL1319935 # query=CHEMBL153131 num hits=2 minimum score=0.72 466 CHEMBL153131 CHEMBL150429 # query=CHEMBL1415446 num hits=2 minimum score=0.99 467 CHEMBL1415446 CHEMBL1505101 # query=CHEMBL128519 num hits=2 minimum score=0.94 468 CHEMBL128519 CHEMBL132381 # query=CHEMBL72135 num hits=2 minimum score=0.94 469 CHEMBL72135 CHEMBL1602966 # query=CHEMBL1321856 num hits=2 minimum score=0.86 470 CHEMBL1321856 CHEMBL1391639 # query=CHEMBL295556 num hits=2 minimum score=0.98 471 CHEMBL295556 CHEMBL298278 # query=CHEMBL1379720 num hits=2 minimum score=0.99 472 CHEMBL1379720 CHEMBL1869004 # query=CHEMBL1416452 num hits=2 minimum score=0.93 473 CHEMBL1416452 CHEMBL1524577 # query=CHEMBL395716 num hits=2 minimum score=1.00 474 CHEMBL395716 CHEMBL243469 # query=CHEMBL1760616 num hits=2 minimum score=0.83 475 CHEMBL1760616 CHEMBL1760618 # query=CHEMBL66794 num hits=2 minimum score=0.97 476 CHEMBL66794 CHEMBL1431187 # query=CHEMBL430191 num hits=2 minimum score=0.94 477 CHEMBL430191 CHEMBL243854 # query=CHEMBL1800145 num hits=2 minimum score=0.99 478 CHEMBL1800145 CHEMBL1090000 # query=CHEMBL1505635 num hits=2 minimum score=0.95 479 CHEMBL1505635 CHEMBL1877771 # query=CHEMBL45664 num hits=2 minimum score=0.96 480 CHEMBL45664 CHEMBL47911 # query=CHEMBL56073 num hits=2 minimum score=0.95 481 CHEMBL56073 CHEMBL55464 # query=CHEMBL516778 num hits=2 minimum score=0.97 482 CHEMBL516778 CHEMBL1475165 # query=CHEMBL210068 num hits=2 minimum score=0.96 483 CHEMBL210068 CHEMBL377879 # query=CHEMBL258134 num hits=2 minimum score=0.98 484 CHEMBL258134 CHEMBL256239 # query=CHEMBL395255 num hits=2 minimum score=0.99 485 CHEMBL395255 CHEMBL243234 # query=CHEMBL302982 num hits=2 minimum score=0.93 486 CHEMBL302982 CHEMBL67579 # query=CHEMBL375134 num hits=2 minimum score=0.92 487 CHEMBL375134 CHEMBL144769 # query=CHEMBL1437760 num hits=2 minimum score=0.99 488 CHEMBL1437760 CHEMBL1728650 # query=CHEMBL1160431 num hits=2 minimum score=0.97 489 CHEMBL1160431 CHEMBL1160430 # query=CHEMBL87939 num hits=2 minimum score=0.93 490 CHEMBL87939 CHEMBL314803 # query=CHEMBL175818 num hits=2 minimum score=0.97 491 CHEMBL175818 CHEMBL175298 # query=CHEMBL118731 num hits=2 minimum score=0.89 492 CHEMBL118731 CHEMBL119994 # query=CHEMBL1393050 num hits=2 minimum score=0.97 493 CHEMBL1393050 CHEMBL383200 # query=CHEMBL303467 num hits=2 minimum score=0.99 494 CHEMBL303467 CHEMBL73756 # query=CHEMBL589978 num hits=2 minimum score=1.00 495 CHEMBL589978 CHEMBL599651 # query=CHEMBL347155 num hits=2 minimum score=0.68 496 CHEMBL347155 CHEMBL154482 # query=CHEMBL1585255 num hits=2 minimum score=0.98 497 CHEMBL1585255 CHEMBL1527404 # query=CHEMBL1729924 num hits=2 minimum score=0.80 498 CHEMBL1729924 CHEMBL1454152 # query=CHEMBL1570831 num hits=2 minimum score=0.98 499 CHEMBL1570831 CHEMBL1609063 # query=CHEMBL1532665 num hits=2 minimum score=0.95 500 CHEMBL1532665 CHEMBL1374085 # query=CHEMBL1087754 num hits=2 minimum score=0.88 501 CHEMBL1087754 CHEMBL1088431 # query=CHEMBL1500667 num hits=2 minimum score=0.90 502 CHEMBL1500667 CHEMBL1527681 # query=CHEMBL452934 num hits=2 minimum score=1.00 503 CHEMBL452934 CHEMBL507664 # query=CHEMBL528228 num hits=2 minimum score=0.92 504 CHEMBL528228 CHEMBL525875 # query=CHEMBL1569003 num hits=2 minimum score=0.92 505 CHEMBL1569003 CHEMBL1380089 # query=CHEMBL1490618 num hits=2 minimum score=0.99 506 CHEMBL1490618 CHEMBL1543679 # query=CHEMBL1585035 num hits=2 minimum score=0.85 507 CHEMBL1585035 CHEMBL1440841 # query=CHEMBL588571 num hits=2 minimum score=1.00 508 CHEMBL588571 CHEMBL598684 # query=CHEMBL1213899 num hits=2 minimum score=0.98 509 CHEMBL1213899 CHEMBL1213893 # query=CHEMBL1540936 num hits=2 minimum score=0.94 510 CHEMBL1540936 CHEMBL1460179 # query=CHEMBL1080781 num hits=2 minimum score=0.83 511 CHEMBL1080781 CHEMBL1079352 # query=CHEMBL427795 num hits=2 minimum score=0.93 512 CHEMBL427795 CHEMBL389469 # query=CHEMBL1893097 num hits=2 minimum score=0.97 513 CHEMBL1893097 CHEMBL1541659 # query=CHEMBL491062 num hits=2 minimum score=0.96 514 CHEMBL491062 CHEMBL489434 # query=CHEMBL556791 num hits=2 minimum score=0.68 515 CHEMBL556791 CHEMBL1627471 # query=CHEMBL1214682 num hits=2 minimum score=0.81 516 CHEMBL1214682 CHEMBL1214751 # query=CHEMBL63405 num hits=2 minimum score=0.96 517 CHEMBL63405 CHEMBL1790492 # query=CHEMBL384668 num hits=2 minimum score=0.59 518 CHEMBL384668 CHEMBL223251 # query=CHEMBL1861993 num hits=2 minimum score=0.96 519 CHEMBL1861993 CHEMBL1862206 # query=CHEMBL92052 num hits=2 minimum score=0.72 520 CHEMBL92052 CHEMBL1731042 # query=CHEMBL582244 num hits=2 minimum score=0.89 521 CHEMBL582244 CHEMBL565919 # query=CHEMBL1448464 num hits=2 minimum score=0.98 522 CHEMBL1448464 CHEMBL1396311 # query=CHEMBL592032 num hits=2 minimum score=0.87 523 CHEMBL592032 CHEMBL601083 # query=CHEMBL404273 num hits=2 minimum score=0.70 524 CHEMBL404273 CHEMBL1304786 # query=CHEMBL131225 num hits=2 minimum score=0.99 525 CHEMBL131225 CHEMBL131123 # query=CHEMBL1333150 num hits=2 minimum score=0.92 526 CHEMBL1333150 CHEMBL1386001 # query=CHEMBL572707 num hits=2 minimum score=0.98 527 CHEMBL572707 CHEMBL572941 # query=CHEMBL270490 num hits=2 minimum score=1.00 528 CHEMBL270490 CHEMBL272233 # query=CHEMBL1652182 num hits=2 minimum score=0.96 529 CHEMBL1652182 CHEMBL512402 # query=CHEMBL559308 num hits=2 minimum score=0.89 530 CHEMBL559308 CHEMBL549987 # query=CHEMBL499036 num hits=2 minimum score=1.00 531 CHEMBL62745 CHEMBL499036 # query=CHEMBL209253 num hits=2 minimum score=1.00 532 CHEMBL209253 CHEMBL379817 # query=CHEMBL1581160 num hits=2 minimum score=0.89 533 CHEMBL1581160 CHEMBL1413211 # query=CHEMBL530285 num hits=2 minimum score=0.98 534 CHEMBL530285 CHEMBL548518 # query=CHEMBL442857 num hits=2 minimum score=0.68 535 CHEMBL442857 CHEMBL1651882 # query=CHEMBL570696 num hits=2 minimum score=0.94 536 CHEMBL570696 CHEMBL572040 # query=CHEMBL1887382 num hits=2 minimum score=0.89 537 CHEMBL1887382 CHEMBL1412608 # query=CHEMBL1834725 num hits=2 minimum score=1.00 538 CHEMBL1834725 CHEMBL1834729 # query=CHEMBL282327 num hits=2 minimum score=0.87 539 CHEMBL282327 CHEMBL282998 # query=CHEMBL531245 num hits=2 minimum score=0.91 540 CHEMBL531245 CHEMBL530009 # query=CHEMBL417820 num hits=2 minimum score=0.97 541 CHEMBL417820 CHEMBL18093 # query=CHEMBL1271155 num hits=2 minimum score=1.00 542 CHEMBL1271155 CHEMBL182517 # query=CHEMBL1836893 num hits=2 minimum score=1.00 543 CHEMBL1836893 CHEMBL1836885 # query=CHEMBL589940 num hits=2 minimum score=0.85 544 CHEMBL589940 CHEMBL1442742 # query=CHEMBL222006 num hits=2 minimum score=0.90 545 CHEMBL222006 CHEMBL221287 # query=CHEMBL1332380 num hits=2 minimum score=0.97 546 CHEMBL1332380 CHEMBL1897845 # query=CHEMBL1881076 num hits=2 minimum score=0.98 547 CHEMBL1881076 CHEMBL1349754 # query=CHEMBL269539 num hits=2 minimum score=0.98 548 CHEMBL269539 CHEMBL268226 # query=CHEMBL537627 num hits=2 minimum score=0.97 549 CHEMBL537627 CHEMBL536720 # query=CHEMBL1429147 num hits=2 minimum score=0.99 550 CHEMBL1429147 CHEMBL1894121 # query=CHEMBL249944 num hits=2 minimum score=0.90 551 CHEMBL249944 CHEMBL401111 # query=CHEMBL606731 num hits=2 minimum score=0.99 552 CHEMBL606731 CHEMBL606786 # query=CHEMBL1307747 num hits=2 minimum score=0.93 553 CHEMBL1307747 CHEMBL1338628 # query=CHEMBL78865 num hits=2 minimum score=0.63 554 CHEMBL78865 CHEMBL1269625 # query=CHEMBL1458545 num hits=2 minimum score=0.99 555 CHEMBL1458545 CHEMBL1580074 # query=CHEMBL1094781 num hits=2 minimum score=0.84 556 CHEMBL1094781 CHEMBL1096069 # query=CHEMBL326858 num hits=2 minimum score=0.87 557 CHEMBL326858 CHEMBL322729 # query=CHEMBL1277506 num hits=2 minimum score=0.92 558 CHEMBL1277506 CHEMBL1277504 # 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631 CHEMBL1583753 CHEMBL1459274 # query=CHEMBL540825 num hits=2 minimum score=0.89 632 CHEMBL540825 CHEMBL542642 # query=CHEMBL151136 num hits=2 minimum score=0.81 633 CHEMBL151136 CHEMBL346153 # query=CHEMBL1352777 num hits=2 minimum score=0.87 634 CHEMBL1352777 CHEMBL1568999 # query=CHEMBL8735 num hits=2 minimum score=0.93 635 CHEMBL8735 CHEMBL8912 # query=CHEMBL1377586 num hits=2 minimum score=0.88 636 CHEMBL1377586 CHEMBL1491209 # query=CHEMBL590852 num hits=2 minimum score=1.00 637 CHEMBL590852 CHEMBL601076 # query=CHEMBL475018 num hits=2 minimum score=1.00 638 CHEMBL475018 CHEMBL516232 # query=CHEMBL37267 num hits=2 minimum score=0.95 639 CHEMBL37267 CHEMBL291057 # query=CHEMBL1368051 num hits=2 minimum score=1.00 640 CHEMBL1368051 CHEMBL1323282 # query=CHEMBL203351 num hits=2 minimum score=0.95 641 CHEMBL203351 CHEMBL206336 # query=CHEMBL1544007 num hits=2 minimum score=0.95 642 CHEMBL1544007 CHEMBL1351810 # query=CHEMBL263625 num hits=2 minimum score=0.97 643 CHEMBL263625 CHEMBL268561 # query=CHEMBL267899 num hits=2 minimum score=0.99 644 CHEMBL267899 CHEMBL231703 # query=CHEMBL158151 num hits=2 minimum score=0.89 645 CHEMBL158151 CHEMBL155902 # query=CHEMBL23456 num hits=2 minimum score=0.97 646 CHEMBL23456 CHEMBL180330 # query=CHEMBL8688 num hits=2 minimum score=0.99 647 CHEMBL8688 CHEMBL8651 # query=CHEMBL1379975 num hits=2 minimum score=0.63 648 CHEMBL1379975 CHEMBL1429529 # query=CHEMBL1214767 num hits=2 minimum score=0.93 649 CHEMBL1214767 CHEMBL1214685 # query=CHEMBL1444219 num hits=2 minimum score=0.91 650 CHEMBL1444219 CHEMBL1889479 # query=CHEMBL366457 num hits=2 minimum score=0.99 651 CHEMBL366457 CHEMBL175507 # query=CHEMBL171345 num hits=2 minimum score=0.91 652 CHEMBL171345 CHEMBL404570 # query=CHEMBL1532571 num hits=2 minimum score=0.92 653 CHEMBL1532571 CHEMBL1605274 # query=CHEMBL1452748 num hits=2 minimum score=0.97 654 CHEMBL1452748 CHEMBL1450900 # query=CHEMBL348983 num hits=2 minimum score=0.92 655 CHEMBL348983 CHEMBL163380 # 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query=CHEMBL1570953 num hits=2 minimum score=0.89 740 CHEMBL1570953 CHEMBL1518597 # query=CHEMBL256491 num hits=2 minimum score=0.95 741 CHEMBL256491 CHEMBL408907 # query=CHEMBL181203 num hits=2 minimum score=0.98 742 CHEMBL181203 CHEMBL426425 # query=CHEMBL1444509 num hits=2 minimum score=0.92 743 CHEMBL1444509 CHEMBL1606987 # query=CHEMBL71014 num hits=2 minimum score=0.98 744 CHEMBL71014 CHEMBL70639 # query=CHEMBL406096 num hits=2 minimum score=1.00 745 CHEMBL406096 CHEMBL285210 # query=CHEMBL593872 num hits=2 minimum score=0.98 746 CHEMBL593872 CHEMBL609004 # query=CHEMBL304837 num hits=2 minimum score=1.00 747 CHEMBL304088 CHEMBL304837 # query=CHEMBL607523 num hits=2 minimum score=0.97 748 CHEMBL607523 CHEMBL607521 # query=CHEMBL571233 num hits=2 minimum score=0.93 749 CHEMBL571233 CHEMBL1406261 # query=CHEMBL1602988 num hits=2 minimum score=0.87 750 CHEMBL1602988 CHEMBL1301929 # query=CHEMBL122282 num hits=2 minimum score=0.50 751 CHEMBL122282 CHEMBL1766834 # query=CHEMBL144955 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CHEMBL1389623 CHEMBL1451694 # query=CHEMBL1221988 num hits=2 minimum score=0.93 789 CHEMBL1221988 CHEMBL1221987 # query=CHEMBL71921 num hits=2 minimum score=1.00 790 CHEMBL71921 CHEMBL71336 # query=CHEMBL50628 num hits=2 minimum score=0.98 791 CHEMBL50628 CHEMBL50193 # query=CHEMBL1710818 num hits=2 minimum score=0.98 792 CHEMBL1710818 CHEMBL1327863 # query=CHEMBL26768 num hits=2 minimum score=1.00 793 CHEMBL26768 CHEMBL279719 # query=CHEMBL509962 num hits=2 minimum score=0.89 794 CHEMBL509962 CHEMBL466757 # query=CHEMBL50021 num hits=2 minimum score=0.90 795 CHEMBL50021 CHEMBL296586 # query=CHEMBL246851 num hits=2 minimum score=0.98 796 CHEMBL246851 CHEMBL392992 # query=CHEMBL1736486 num hits=2 minimum score=0.90 797 CHEMBL1736486 CHEMBL1520013 # query=CHEMBL1350475 num hits=2 minimum score=0.96 798 CHEMBL1350475 CHEMBL1509525 # query=CHEMBL1606834 num hits=2 minimum score=1.00 799 CHEMBL1606834 CHEMBL1460379 # query=CHEMBL1707107 num hits=2 minimum score=0.97 800 CHEMBL1707107 CHEMBL1426330 # query=CHEMBL309222 num hits=2 minimum score=0.92 801 CHEMBL309222 CHEMBL81003 # query=CHEMBL1516937 num hits=2 minimum score=0.92 802 CHEMBL1516937 CHEMBL1872577 # query=CHEMBL160308 num hits=2 minimum score=0.98 803 CHEMBL160308 CHEMBL274643 # query=CHEMBL420651 num hits=2 minimum score=0.96 804 CHEMBL420651 CHEMBL317227 # query=CHEMBL185052 num hits=2 minimum score=0.92 805 CHEMBL185052 CHEMBL363329 # query=CHEMBL1717831 num hits=2 minimum score=1.00 806 CHEMBL1717831 CHEMBL1722262 # query=CHEMBL461535 num hits=2 minimum score=0.89 807 CHEMBL461535 CHEMBL462417 # query=CHEMBL235342 num hits=2 minimum score=0.93 808 CHEMBL235342 CHEMBL235562 # query=CHEMBL22989 num hits=2 minimum score=0.88 809 CHEMBL22989 CHEMBL283153 # query=CHEMBL227099 num hits=2 minimum score=0.99 810 CHEMBL227099 CHEMBL227100 # query=CHEMBL1299202 num hits=2 minimum score=0.91 811 CHEMBL1299202 CHEMBL1369616 # query=CHEMBL1440417 num hits=2 minimum score=0.99 812 CHEMBL1440417 CHEMBL1423862 # query=CHEMBL1096738 num hits=2 minimum score=0.92 813 CHEMBL1096738 CHEMBL1096661 # query=CHEMBL288108 num hits=2 minimum score=0.91 814 CHEMBL288108 CHEMBL296189 # query=CHEMBL1318412 num hits=2 minimum score=0.75 815 CHEMBL1318412 CHEMBL1510600 # query=CHEMBL445392 num hits=2 minimum score=0.95 816 CHEMBL445392 CHEMBL68641 # query=CHEMBL1438248 num hits=2 minimum score=0.98 817 CHEMBL1438248 CHEMBL1773276 # query=CHEMBL1277061 num hits=2 minimum score=0.96 818 CHEMBL1277061 CHEMBL1277149 # query=CHEMBL593041 num hits=2 minimum score=0.82 819 CHEMBL593041 CHEMBL603625 # query=CHEMBL352994 num hits=2 minimum score=0.90 820 CHEMBL352994 CHEMBL167029 # query=CHEMBL454871 num hits=2 minimum score=0.98 821 CHEMBL454871 CHEMBL506830 # query=CHEMBL1412015 num hits=2 minimum score=0.92 822 CHEMBL1412015 CHEMBL1525161 # query=CHEMBL1505190 num hits=2 minimum score=0.91 823 CHEMBL1505190 CHEMBL1579946 # query=CHEMBL1423438 num hits=2 minimum score=0.99 824 CHEMBL1423438 CHEMBL1374043 # query=CHEMBL1872426 num hits=2 minimum score=0.87 825 CHEMBL1872426 CHEMBL170902 # query=CHEMBL395055 num hits=2 minimum score=0.87 826 CHEMBL395055 CHEMBL242356 # query=CHEMBL124562 num hits=2 minimum score=0.78 827 CHEMBL124562 CHEMBL1180378 # query=CHEMBL465127 num hits=2 minimum score=0.94 828 CHEMBL465127 CHEMBL464298 # query=CHEMBL286895 num hits=2 minimum score=0.94 829 CHEMBL286895 CHEMBL283894 # query=CHEMBL1376766 num hits=2 minimum score=0.91 830 CHEMBL1376766 CHEMBL1586943 # query=CHEMBL29647 num hits=2 minimum score=1.00 831 CHEMBL29647 CHEMBL29933 # query=CHEMBL1392113 num hits=2 minimum score=0.99 832 CHEMBL1392113 CHEMBL1599015 # query=CHEMBL390865 num hits=2 minimum score=0.97 833 CHEMBL390865 CHEMBL389782 # query=CHEMBL1205177 num hits=2 minimum score=1.00 834 CHEMBL61425 CHEMBL1205177 # query=CHEMBL1436199 num hits=2 minimum score=0.97 835 CHEMBL1436199 CHEMBL1870059 # query=CHEMBL131398 num hits=2 minimum score=0.99 836 CHEMBL131398 CHEMBL337418 # query=CHEMBL131866 num hits=2 minimum score=1.00 837 CHEMBL131866 CHEMBL116863 # query=CHEMBL385087 num hits=2 minimum score=0.97 838 CHEMBL385087 CHEMBL216400 # query=CHEMBL323182 num hits=2 minimum score=0.87 839 CHEMBL323182 CHEMBL107517 # query=CHEMBL1464570 num hits=2 minimum score=0.98 840 CHEMBL1464570 CHEMBL1349043 # query=CHEMBL110091 num hits=2 minimum score=0.94 841 CHEMBL110091 CHEMBL108221 # query=CHEMBL37245 num hits=2 minimum score=0.95 842 CHEMBL37245 CHEMBL285288 # query=CHEMBL608469 num hits=2 minimum score=0.90 843 CHEMBL608469 CHEMBL608472 # query=CHEMBL25868 num hits=2 minimum score=0.96 844 CHEMBL25868 CHEMBL27045 # query=CHEMBL88774 num hits=2 minimum score=0.81 845 CHEMBL88774 CHEMBL86789 # query=CHEMBL1834241 num hits=2 minimum score=0.93 846 CHEMBL1834241 CHEMBL1834225 # query=CHEMBL1411219 num hits=2 minimum score=0.94 847 CHEMBL1411219 CHEMBL1522117 # query=CHEMBL1556944 num hits=2 minimum score=0.93 848 CHEMBL1556944 CHEMBL1494781 # query=CHEMBL1402141 num hits=2 minimum score=0.78 849 CHEMBL1402141 CHEMBL1570046 # query=CHEMBL437577 num hits=2 minimum score=0.91 850 CHEMBL437577 CHEMBL242126 # query=CHEMBL1269101 num hits=2 minimum score=1.00 851 CHEMBL1269101 CHEMBL1271586 # query=CHEMBL1881379 num hits=2 minimum score=0.95 852 CHEMBL1881379 CHEMBL1558861 # query=CHEMBL1771094 num hits=2 minimum score=0.85 853 CHEMBL1771094 CHEMBL1771095 # query=CHEMBL1368274 num hits=2 minimum score=0.75 854 CHEMBL1368274 CHEMBL1478183 # query=CHEMBL59300 num hits=2 minimum score=0.71 855 CHEMBL59300 CHEMBL196935 # query=CHEMBL1504322 num hits=2 minimum score=0.96 856 CHEMBL1504322 CHEMBL1352825 # query=CHEMBL341957 num hits=2 minimum score=0.97 857 CHEMBL341957 CHEMBL310499 # query=CHEMBL364631 num hits=2 minimum score=0.96 858 CHEMBL364631 CHEMBL188392 # query=CHEMBL1399066 num hits=2 minimum score=0.80 859 CHEMBL1399066 CHEMBL1472545 # query=CHEMBL1351610 num hits=2 minimum score=1.00 860 CHEMBL1351610 CHEMBL1334962 # query=CHEMBL1582851 num hits=2 minimum score=0.96 861 CHEMBL1582851 CHEMBL1354006 # query=CHEMBL104871 num hits=2 minimum score=0.99 862 CHEMBL104871 CHEMBL323294 # query=CHEMBL142409 num hits=2 minimum score=0.81 863 CHEMBL142409 CHEMBL142300 # query=CHEMBL272464 num hits=2 minimum score=0.95 864 CHEMBL272464 CHEMBL405881 # query=CHEMBL1582429 num hits=2 minimum score=0.95 865 CHEMBL1582429 CHEMBL1467143 # query=CHEMBL1869797 num hits=2 minimum score=0.99 866 CHEMBL1869797 CHEMBL1472999 # query=CHEMBL1559367 num hits=2 minimum score=0.93 867 CHEMBL1559367 CHEMBL1402200 # query=CHEMBL431051 num hits=2 minimum score=0.96 868 CHEMBL431051 CHEMBL440889 # query=CHEMBL262792 num hits=2 minimum score=0.99 869 CHEMBL262792 CHEMBL216903 # query=CHEMBL466859 num hits=2 minimum score=0.99 870 CHEMBL466859 CHEMBL467683 # query=CHEMBL452642 num hits=2 minimum score=0.93 871 CHEMBL452642 CHEMBL483952 # query=CHEMBL1506236 num hits=2 minimum score=0.79 872 CHEMBL1506236 CHEMBL1325785 # query=CHEMBL33630 num hits=2 minimum score=0.74 873 CHEMBL33630 CHEMBL48388 # query=CHEMBL1321345 num hits=2 minimum score=0.85 874 CHEMBL1321345 CHEMBL1358973 # query=CHEMBL385632 num hits=2 minimum score=0.96 875 CHEMBL385632 CHEMBL218024 # query=CHEMBL216480 num hits=2 minimum score=0.90 876 CHEMBL216480 CHEMBL219296 # query=CHEMBL1171244 num hits=2 minimum score=1.00 877 CHEMBL1171244 CHEMBL1169601 # query=CHEMBL1835327 num hits=2 minimum score=0.93 878 CHEMBL1835327 CHEMBL570703 # query=CHEMBL441229 num hits=2 minimum score=0.53 879 CHEMBL441229 CHEMBL19682 # query=CHEMBL77014 num hits=2 minimum score=0.59 880 CHEMBL77014 CHEMBL431780 # query=CHEMBL226633 num hits=2 minimum score=0.98 881 CHEMBL226633 CHEMBL226757 # query=CHEMBL1731817 num hits=2 minimum score=0.86 882 CHEMBL1731817 CHEMBL1426315 # query=CHEMBL1607492 num hits=2 minimum score=0.94 883 CHEMBL1607492 CHEMBL1325448 # query=CHEMBL1898244 num hits=2 minimum score=0.98 884 CHEMBL1898244 CHEMBL1567782 # query=CHEMBL135964 num hits=2 minimum score=0.86 885 CHEMBL135964 CHEMBL1400834 # query=CHEMBL62237 num hits=2 minimum score=0.99 886 CHEMBL62237 CHEMBL59348 # query=CHEMBL135555 num hits=2 minimum score=1.00 887 CHEMBL135555 CHEMBL139414 # query=CHEMBL1596420 num hits=2 minimum score=0.90 888 CHEMBL1596420 CHEMBL1866934 # query=CHEMBL1319872 num hits=2 minimum score=0.97 889 CHEMBL1319872 CHEMBL1598703 # query=CHEMBL1451598 num hits=2 minimum score=0.97 890 CHEMBL1451598 CHEMBL1890013 # query=CHEMBL1582545 num hits=2 minimum score=0.88 891 CHEMBL1582545 CHEMBL1375511 # query=CHEMBL62246 num hits=2 minimum score=0.95 892 CHEMBL62246 CHEMBL58674 # query=CHEMBL1336365 num hits=2 minimum score=1.00 893 CHEMBL1336365 CHEMBL1354564 # query=CHEMBL244548 num hits=2 minimum score=1.00 894 CHEMBL244548 CHEMBL230317 # query=CHEMBL1611465 num hits=2 minimum score=0.99 895 CHEMBL1611465 CHEMBL1892950 # query=CHEMBL390404 num hits=2 minimum score=1.00 896 CHEMBL231268 CHEMBL390404 # query=CHEMBL309249 num hits=2 minimum score=0.99 897 CHEMBL309249 CHEMBL310812 # query=CHEMBL610741 num hits=2 minimum score=0.92 898 CHEMBL610741 CHEMBL1308122 # query=CHEMBL555272 num hits=2 minimum score=0.98 899 CHEMBL555272 CHEMBL552993 # query=CHEMBL1353829 num hits=2 minimum score=0.92 900 CHEMBL1353829 CHEMBL1386280 # query=CHEMBL282268 num hits=2 minimum score=0.98 901 CHEMBL282268 CHEMBL277233 # query=CHEMBL1901637 num hits=2 minimum score=0.87 902 CHEMBL1901637 CHEMBL1486664 # query=CHEMBL1374892 num hits=2 minimum score=0.97 903 CHEMBL1374892 CHEMBL1708561 # query=CHEMBL491108 num hits=2 minimum score=0.64 904 CHEMBL491108 CHEMBL1359706 # query=CHEMBL1445954 num hits=2 minimum score=0.92 905 CHEMBL1445954 CHEMBL1390717 # query=CHEMBL1582603 num hits=2 minimum score=0.84 906 CHEMBL1582603 CHEMBL1336225 # query=CHEMBL42805 num hits=2 minimum score=0.90 907 CHEMBL42805 CHEMBL295084 # query=CHEMBL1213456 num hits=2 minimum score=0.99 908 CHEMBL1213456 CHEMBL1213283 # query=CHEMBL384402 num hits=2 minimum score=0.99 909 CHEMBL384402 CHEMBL217074 # query=CHEMBL1327731 num hits=2 minimum score=1.00 910 CHEMBL1327731 CHEMBL1450685 # query=CHEMBL1334131 num hits=2 minimum score=0.92 911 CHEMBL1334131 CHEMBL1520421 # query=CHEMBL544968 num hits=2 minimum score=0.99 912 CHEMBL544968 CHEMBL538746 # query=CHEMBL226819 num hits=2 minimum score=0.94 913 CHEMBL226819 CHEMBL1830029 # query=CHEMBL333529 num hits=2 minimum score=1.00 914 CHEMBL333529 CHEMBL339199 # query=CHEMBL40435 num hits=2 minimum score=0.90 915 CHEMBL40435 CHEMBL41188 # query=CHEMBL447726 num hits=2 minimum score=0.99 916 CHEMBL447726 CHEMBL448920 # query=CHEMBL125875 num hits=2 minimum score=0.99 917 CHEMBL125875 CHEMBL341524 # query=CHEMBL1688008 num hits=2 minimum score=0.95 918 CHEMBL1688008 CHEMBL547264 # query=CHEMBL430920 num hits=2 minimum score=0.91 919 CHEMBL430920 CHEMBL422760 # query=CHEMBL1860853 num hits=2 minimum score=0.89 920 CHEMBL1860853 CHEMBL1858298 # query=CHEMBL1093472 num hits=2 minimum score=1.00 921 CHEMBL1092960 CHEMBL1093472 # query=CHEMBL554930 num hits=2 minimum score=0.99 922 CHEMBL554930 CHEMBL559087 # query=CHEMBL1388872 num hits=2 minimum score=0.80 923 CHEMBL1388872 CHEMBL1444273 # query=CHEMBL1729975 num hits=2 minimum score=0.89 924 CHEMBL1729975 CHEMBL1577527 # query=CHEMBL217801 num hits=2 minimum score=0.90 925 CHEMBL217801 CHEMBL217388 # query=CHEMBL456467 num hits=2 minimum score=0.90 926 CHEMBL456467 CHEMBL124665 # query=CHEMBL1877932 num hits=2 minimum score=0.95 927 CHEMBL1877932 CHEMBL1597521 # query=CHEMBL1387795 num hits=2 minimum score=0.91 928 CHEMBL1387795 CHEMBL1533406 # query=CHEMBL568441 num hits=2 minimum score=0.98 929 CHEMBL568441 CHEMBL1568656 # query=CHEMBL1548915 num hits=2 minimum score=1.00 930 CHEMBL1380243 CHEMBL1548915 # query=CHEMBL1870861 num hits=2 minimum score=0.85 931 CHEMBL1870861 CHEMBL1504852 # query=CHEMBL1360752 num hits=2 minimum score=0.94 932 CHEMBL1360752 CHEMBL1562938 # query=CHEMBL249073 num hits=2 minimum score=0.93 933 CHEMBL249073 CHEMBL250539 # query=CHEMBL1350993 num hits=2 minimum score=0.97 934 CHEMBL1350993 CHEMBL1705223 # query=CHEMBL332020 num hits=2 minimum score=0.98 935 CHEMBL332020 CHEMBL440331 # query=CHEMBL1563529 num hits=2 minimum score=0.70 936 CHEMBL1563529 CHEMBL1502716 # query=CHEMBL1567988 num hits=2 minimum score=1.00 937 CHEMBL1272155 CHEMBL1375917 # query=CHEMBL1741667 num hits=2 minimum score=0.91 938 CHEMBL1741667 CHEMBL1457610 # query=CHEMBL1304350 num hits=2 minimum score=0.95 939 CHEMBL1304350 CHEMBL1509759 # query=CHEMBL29892 num hits=2 minimum score=0.99 940 CHEMBL29892 CHEMBL29817 # query=CHEMBL374696 num hits=2 minimum score=0.99 941 CHEMBL374696 CHEMBL387204 # query=CHEMBL608183 num hits=2 minimum score=0.96 942 CHEMBL608183 CHEMBL1791086 # query=CHEMBL1337610 num hits=2 minimum score=0.98 943 CHEMBL1337610 CHEMBL1595660 # query=CHEMBL1592165 num hits=2 minimum score=0.96 944 CHEMBL1592165 CHEMBL1554102 # query=CHEMBL1472471 num hits=2 minimum score=0.98 945 CHEMBL1472471 CHEMBL1437836 # query=CHEMBL69170 num hits=2 minimum score=0.99 946 CHEMBL69170 CHEMBL297971 # query=CHEMBL1514893 num hits=2 minimum score=0.94 947 CHEMBL1514893 CHEMBL1524269 # query=CHEMBL429764 num hits=2 minimum score=0.84 948 CHEMBL429764 CHEMBL277810 # query=CHEMBL278977 num hits=2 minimum score=0.98 949 CHEMBL278977 CHEMBL278305 # query=CHEMBL1503730 num hits=2 minimum score=0.98 950 CHEMBL1503730 CHEMBL1895437 # query=CHEMBL254895 num hits=2 minimum score=0.99 951 CHEMBL254895 CHEMBL254050 # query=CHEMBL520061 num hits=2 minimum score=0.84 952 CHEMBL520061 CHEMBL519426 # query=CHEMBL1373291 num hits=2 minimum score=0.99 953 CHEMBL1373291 CHEMBL1513337 # query=CHEMBL1353570 num hits=2 minimum score=0.90 954 CHEMBL1353570 CHEMBL1430159 # query=CHEMBL1650702 num hits=2 minimum score=0.97 955 CHEMBL1650702 CHEMBL1650701 # query=CHEMBL433240 num hits=2 minimum score=0.95 956 CHEMBL433240 CHEMBL287363 # query=CHEMBL1215236 num hits=2 minimum score=0.99 957 CHEMBL1215236 CHEMBL1215376 # query=CHEMBL218661 num hits=2 minimum score=0.96 958 CHEMBL218661 CHEMBL221648 # query=CHEMBL169582 num hits=2 minimum score=0.89 959 CHEMBL169582 CHEMBL169654 # query=CHEMBL1373282 num hits=2 minimum score=0.96 960 CHEMBL1373282 CHEMBL1370026 # query=CHEMBL327326 num hits=2 minimum score=1.00 961 CHEMBL327326 CHEMBL327193 # query=CHEMBL324373 num hits=2 minimum score=0.92 962 CHEMBL324373 CHEMBL1160964 # query=CHEMBL1397841 num hits=2 minimum score=0.98 963 CHEMBL1397841 CHEMBL1309918 # query=CHEMBL1326247 num hits=2 minimum score=1.00 964 CHEMBL1201074 CHEMBL1326247 # query=CHEMBL137410 num hits=2 minimum score=1.00 965 CHEMBL137410 CHEMBL137765 # query=CHEMBL394458 num hits=2 minimum score=0.92 966 CHEMBL394458 CHEMBL1368844 # query=CHEMBL258908 num hits=2 minimum score=0.93 967 CHEMBL258908 CHEMBL410640 # query=CHEMBL1304587 num hits=2 minimum score=0.94 968 CHEMBL1304587 CHEMBL1576177 # query=CHEMBL305821 num hits=2 minimum score=0.95 969 CHEMBL305821 CHEMBL77162 # query=CHEMBL29991 num hits=2 minimum score=0.94 970 CHEMBL29991 CHEMBL28476 # query=CHEMBL1725890 num hits=2 minimum score=0.97 971 CHEMBL1725890 CHEMBL1894264 # query=CHEMBL377042 num hits=2 minimum score=0.98 972 CHEMBL377042 CHEMBL212053 # query=CHEMBL1573155 num hits=2 minimum score=0.98 973 CHEMBL1573155 CHEMBL1521908 # query=CHEMBL417463 num hits=2 minimum score=1.00 974 CHEMBL1207583 CHEMBL417463 # query=CHEMBL56890 num hits=2 minimum score=0.92 975 CHEMBL56890 CHEMBL56650 # query=CHEMBL1906991 num hits=2 minimum score=0.99 976 CHEMBL1906991 CHEMBL1883266 # query=CHEMBL374782 num hits=2 minimum score=0.98 977 CHEMBL374782 CHEMBL376067 # query=CHEMBL1880320 num hits=2 minimum score=0.96 978 CHEMBL1880320 CHEMBL1409709 # query=CHEMBL1731139 num hits=2 minimum score=0.76 979 CHEMBL1731139 CHEMBL1557168 # query=CHEMBL1546434 num hits=2 minimum score=0.97 980 CHEMBL1546434 CHEMBL1360215 # query=CHEMBL370298 num hits=2 minimum score=1.00 981 CHEMBL370298 CHEMBL234370 # query=CHEMBL1404845 num hits=2 minimum score=0.99 982 CHEMBL1404845 CHEMBL1497910 # query=CHEMBL1893312 num hits=2 minimum score=0.99 983 CHEMBL1893312 CHEMBL1879968 # query=CHEMBL1681835 num hits=2 minimum score=0.98 984 CHEMBL1681835 CHEMBL1681882 # query=CHEMBL1464185 num hits=2 minimum score=0.83 985 CHEMBL1464185 CHEMBL80049 # query=CHEMBL1596163 num hits=2 minimum score=0.81 986 CHEMBL1596163 CHEMBL1470621 # query=CHEMBL285857 num hits=2 minimum score=0.98 987 CHEMBL285857 CHEMBL34101 # query=CHEMBL116897 num hits=2 minimum score=0.84 988 CHEMBL116897 CHEMBL325269 # query=CHEMBL1730520 num hits=2 minimum score=0.89 989 CHEMBL1730520 CHEMBL564289 # query=CHEMBL35588 num hits=2 minimum score=0.96 990 CHEMBL35588 CHEMBL89683 # query=CHEMBL362415 num hits=2 minimum score=0.96 991 CHEMBL362415 CHEMBL185060 # query=CHEMBL536228 num hits=2 minimum score=1.00 992 CHEMBL536228 CHEMBL530669 # query=CHEMBL566916 num hits=2 minimum score=0.99 993 CHEMBL566916 CHEMBL568000 # query=CHEMBL1642223 num hits=2 minimum score=0.94 994 CHEMBL1642223 CHEMBL371487 # query=CHEMBL1529280 num hits=2 minimum score=0.93 995 CHEMBL1529280 CHEMBL1895708 # query=CHEMBL1257585 num hits=2 minimum score=0.97 996 CHEMBL1257585 CHEMBL1256235 # query=CHEMBL1852198 num hits=2 minimum score=0.98 997 CHEMBL1852198 CHEMBL1852200 # query=CHEMBL370190 num hits=2 minimum score=0.99 998 CHEMBL370190 CHEMBL203367 # query=CHEMBL1730997 num hits=2 minimum score=0.96 999 CHEMBL1730997 CHEMBL1566765 # query=CHEMBL491741 num hits=2 minimum score=0.90 1000 CHEMBL491741 CHEMBL493437 fmcs-1.0/benchmark/chembl13_knearest_2.smi000644 000770 000024 00000373640 11754344113 020720 0ustar00dalkestaff000000 000000 c1ccc(CC(NC(OC(C)(C)C)=O)C(=O)Nc2ccc(-c3c4ccc(n4)c(-c4ccc(NC(Cn5cc(F)c(=O)[nH]c5=O)=O)cc4)c4ccc([nH]4)c(-c4ccccc4)c4ccc(n4)c(-c4ccccc4)c4[nH]c3cc4)cc2)cc1 CHEMBL504080 CCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC CHEMBL500527 C=CC1C(NC(=O)C2CC3OC(=O)N4Cc5cccc(c5C4)CCCCCCC(C(F)(F)F)NC(C(C)C)C(=O)N2C3)(C(NS(C2CC2)(=O)=O)=O)C1 CHEMBL552993 COCCNCc1ccc(-c2ccc3c(nccc3Nc3c(F)cc(Cl)cc3)c2)o1 CHEMBL548124 CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC CHEMBL1083581 Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(C(I)=CCn2oc(=O)[nH]c2=O)c1 CHEMBL7120 CCCCNC(=O)C(C(Cc1ccccc1)NC(C1N(CC)S(=O)(=O)c2c(cc3c(c2)OCCO3)C1)=O)=O CHEMBL8651 CCN1C(C(=O)NC(Cc2ccccc2)C(C(NCCCN2C(=O)CCC2)=O)=O)Cc2c(cc3c(c2)OCCO3)S1(=O)=O CHEMBL8688 c1ccc(-c2ccc(Nc3cc4c(cc3Nc3ccc(-c5ccccc5)cc3)C(=O)NC4=O)cc2)cc1 CHEMBL7929 O=C(NCCCCn1ccnc1)c1[nH]c2ccccc2c1 CHEMBL8735 O=C(NCCCCn1ccnc1)c1[nH]c2ccc(Cl)cc2c1 CHEMBL8912 Cc1ccc(Nc2cc3c(cc2Nc2ccc(C)cc2)C(=O)NC3=O)cc1 CHEMBL7914 COc1ccc2c3c1OC1C33CCN(C)C(C2)C3C=CC1O CHEMBL485 c1ccc(CCCCOc2ccc(C(NC3=CC=CC4C(=O)C=C(c5nn[nH]n5)OC34)=O)cc2)cc1 CHEMBL11350 c1ccc(-c2nc3n(nc(NS(c4ccc(Cl)cc4)(=O)=O)n3)c(-c3ccccc3)c2)cc1 CHEMBL11757 Cc1cnc(C2CN3CCC2CC3)o1 CHEMBL14683 c1coc(C2CN3CCC2CC3)n1 CHEMBL14801 CC(=O)NCC(=O)N(C)C(CC(O)=O)C(NC(Cc1ccccc1)C(=O)N(C)C(CCCCN)C(N)=O)=O CHEMBL14150 CC(=O)NC(CCCCN)C(N(C)CC(=O)NC(Cc1ccc(O)cc1)C(N(C)C(CC(O)=O)C(N)=O)=O)=O CHEMBL14263 O=[N+]([O-])c1oc(C=NO)cc1 CHEMBL15721 O=C1CC(c2cccc(Cl)c2)Nc2c1cc(N1CCCC1)cc2 CHEMBL16221 COc1cccc(C2CC(=O)c3c(ccc(N4CCCC4)c3)N2)c1 CHEMBL15997 CC(C)(CC(=O)O)Cc1nc2cc(Cl)ccc2n1Cc1ccc(Br)cc1 CHEMBL18093 CN(CCc1ncccc1)C(C1CCN(C(Cn2c(=O)sc3ccc(Cl)cc23)=O)CC1)=O CHEMBL16994 COc1cc2c(cc1OC)C1(c3cc(OC)c(OC)c(OC)c3)OCC11C3COC2C13 CHEMBL18472 COc1ccc(C23OCC22C4COC(c5c3cc(OC)c(OC)c5)C24)cc1OC CHEMBL18378 CC1(O)OC(=O)C(c2cc(Cl)c(Cl)cc2)=C1c1ccc(S(C)(=O)=O)cc1 CHEMBL18251 CCCCCCCCCC(c1cc(C(Nc2nc3ccccc3s2)=O)c(O)cc1)=O CHEMBL20460 OC1C(O)C(O)C(O)C=C1 CHEMBL19682 C=CCN1CCc2ccccc2C1C1CCCCC1 CHEMBL22005 COc1ccc(S(N(C(C(=O)NO)Cc2sccc2)Cc2cccc(Cl)c2)(=O)=O)cc1 CHEMBL21660 COc1ccc(-c2ccc(C(N)=O)cc2)cc1OC(C)CCCc1ccccc1 CHEMBL22189 Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O CHEMBL129 CNC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1ccccc1 CHEMBL23456 Cc1ncc(COP(=O)(O)O)c(C=NOCC(F)CN)c1O CHEMBL25868 CCCCCCCCCCOc1c2c3c(cc1)CC1N(C)CCC33C(O2)C(O)C=CC31 CHEMBL26254 OC=CO.CC(C)S(NCCNCC(O)COc1ccccc1)(=O)=O CHEMBL24277 CCCCCN(CC(O)=O)C(C(NS(c1ccc2cc(OC)c(OC)cc2c1)(=O)=O)CCCN=C(N)N)=O CHEMBL26051 CCCC(C(O)=O)NC(C(CCC)NC(C(N)CNC(=O)C=CC(OC)=O)=O)=O CHEMBL26308 c1ccc2c(c1)C(=O)N(CCCCN1CCN(c3cccc(Cl)c3)CC1)C2=O CHEMBL26890 Cc1ncc(COP(=O)(O)O)c(C=NOCC(O)CN)c1O CHEMBL27045 C=CCOC(NC(CC(O)=O)C(=O)COC(CCc1ccccc1)=O)=O CHEMBL30415 CN1C(=O)SC(S(c2cccc3c(Br)cccc23)(=O)=O)C1=O CHEMBL30688 Clc1cc(Cl)c(C2(Cn3ccnc3)OCC(CCc3ccccc3)O2)cc1 CHEMBL29647 Clc1ccc(CCC2COC(Cn3ccnc3)(c3c(Cl)cc(Cl)cc3)O2)cc1 CHEMBL29933 Cc1cc(-c2nc(C3CC3)on2)cc(C)c1OCCCc1cc(OCCO)no1 CHEMBL29817 O=C([O-])CNCC(O)COc1ccccc1 CHEMBL31593 CCCc1cccc(C(C)C)c1O CHEMBL29991 CCOc1cc(CCCOc2c(C)cc(-c3nc(C4CC4)on3)cc2C)on1 CHEMBL29892 N=C(Nc1ccccc1)c1sccc1 CHEMBL33240 N=C(N)NCCCC(NC(C(CC1CCCCC1)NC(C1=COc2ccccc2O1)=O)=O)C(NC(Cc1ccccc1)C(N)=O)=O CHEMBL33630 CCCCCNCc1ccc(Nc2c3ccc(N)cc3nc3cc(N)ccc23)cc1 CHEMBL35588 CC1(C)CCC(NC(=O)C(CCC(O)=O)NC(CCC(C(N2CCC3(CCCC3)CC2)=O)NC(=O)c2cc(Cl)cc(Cl)c2)=O)CC1 CHEMBL34101 Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CN3CCN(c4ccccc4)CC3)O2)c(=O)[nH]c1=O CHEMBL37245 CCOC(=O)c1c(-c2cccc([N+]([O-])=O)c2)c(C(OCC)=O)c(C)nc1C CHEMBL38922 O=C1NC(C(O)Cc2ccccc2)C(O)C(Cc2ccccc2)N1Cc1ccccc1 CHEMBL39432 C=C1CCC2C3(CCN(CC4CC4)C2Cc2ccc(O)cc23)C1 CHEMBL40787 c1ccc(C=Cn2ncc3c2ncnc3N2CCCCC2)cc1 CHEMBL38999 c1cc(Cl)c(C(=O)c2c3c(sc2N(CC2CCCCC2)CC2CCCCC2)CN(C(C2CC2)=O)CC3)cc1 CHEMBL42249 COc1ccc(CC2NC(=O)C(CC(O)=O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(CC(N)=O)NC(=O)C(NC(C)=O)CSSCC(C(N)=O)NC(=O)C(CCCN=C(N)N)NC2=O)cc1 CHEMBL264808 c1ccc(COC(NC(CCC(N2CC3C(CC2C(O)=O)CCCC3)=O)C(O)=O)=O)cc1 CHEMBL41188 c1ccc(COC(NC(CCC(N2C(C(O)=O)CC3C2CCCC3)=O)C(O)=O)=O)cc1 CHEMBL40435 c1ccc(CC2C(=O)NCC(=O)NCC(=O)NC(Cc3ccc(O)cc3)C(=O)N3C(CCC3)C(=O)N2)cc1 CHEMBL42740 O=[N+]([O-])c1cccc(-c2c(O)nc3c(c2O)ncc(Cl)c3)c1 CHEMBL42805 COC1=C(OC)C(C(CO)O)OC1=O CHEMBL46084 CC(N1CCc2c(sc(N(CC3CCCCC3)CC3CCCCC3)c2C(c2ccccc2Cl)=O)C1)=O CHEMBL44186 O=c1n(CCCCN2CC3CCC(C2)CC3)sc2ccccc21 CHEMBL45221 CC(OCC(NCCCOc1cccc(CN2CCCCC2)c1)=O)=O CHEMBL46102 COc1cccc(CN2C(=O)N(Cc3cc(OC)ccc3)C2=O)c1 CHEMBL45780 COc1ccc(OC)c(C=Cc2ccc(OC)c(C(=O)NCCc3ccc(F)cc3)c2)c1 CHEMBL45664 COc1ccc(CN2C(=O)N(Cc3ccc(OC)cc3)C2=O)cc1 CHEMBL48083 CC(=O)NCC(N(CCc1c[nH]c2c1cccc2)CC(NC=Cc1c[nH]c2c1cccc2)=O)=O CHEMBL47596 COc1ccc(OC)c(C=Cc2ccc(OC)c(C(=O)NCCc3ccccc3)c2)c1 CHEMBL47911 CCN(C(=O)c1ccc(C(=Nc2ccccc2)N2CCN(CC)CC2)cc1)CC CHEMBL49463 CC(C)CC(NC(CC(O)C(CC1CCCCC1)NC(C(Cc1nc[nH]c1)NC(COc1ccccc1)=O)=O)=O)C(NC(Cc1ccccc1)C(N)=O)=O CHEMBL48388 CCN(C(=O)c1ccc(C(=Nc2ccccc2)N2CCN(Cc3ccccc3)CC2)cc1)CC CHEMBL49144 CSC1Cc2c3cc(Br)ccc3[nH]c2-c2c(cccc2)N1 CHEMBL50021 CC(NC(C)(C)C)C(=O)c1cc(Cl)ccc1 CHEMBL894 COC(=O)C(c1ccccc1)C1NCCC1 CHEMBL50193 O=C(O)c1cc(F)c(-c2ccc(-c3oc4c(c3)c(Cl)ccc4Cl)[nH]2)cc1 CHEMBL49503 O=C(O)c1cc(F)c(-c2[nH]c(-c3oc4c(Cl)cccc4c3)cc2)cc1 CHEMBL49017 CSc1n(-c2ccccc2)c(C2CC(S)CN2S(c2ccc(C(F)(F)F)cc2)(=O)=O)nn1 CHEMBL50772 COC(=O)C(C1NCCC1)c1ccc(C)cc1 CHEMBL50628 CCCn1c2[nH]c(NC3CCCC3)nc2c(=O)n(CCC)c1=O CHEMBL53453 Nc1c2c(nc3c(C(=O)NC4CCCCCCCCCCC4)cccc13)cccc2 CHEMBL55037 CN1CCN(C2CC(c3cc(Cl)c(Cl)cc3)c3ccccc32)CC1 CHEMBL54177 CN(CCCCc1ccccc1)CCC(O)(P(O)(O)=O)P(O)(O)=O CHEMBL56073 c1ccc(CCCN2CCC(Nc3nc4ccccc4n3Cc3ccccc3)CC2)cc1 CHEMBL56853 O=C(O)CCc1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1 CHEMBL57225 C=CCC(OC)CCC(C)=CC=CCCC=CC1CSC(C2CC2C)=N1 CHEMBL55367 OC(CCNCCCCc1ccccc1)(P(O)(O)=O)P(O)(O)=O CHEMBL55464 CC(n1cnc2c(c1=O)cccc2)C(O)(Cn1cncn1)c1c(F)cc(F)cc1 CHEMBL55548 O=c1c2c(oc(Cc3ccc(O)c(O)c3)c1)cc(O)cc2 CHEMBL56890 CC(NCC(O)c1cc(Cl)ccc1)Cc1cc2c(cc1)OC(C(OCCOc1ccccc1)=O)(C(OCCOc1ccccc1)=O)O2 CHEMBL56975 N#CC1=Cc2cccc(OCC3OCCNC3)c2CC1 CHEMBL59300 CC(NCC(O)c1cccc(Cl)c1)Cc1cc2c(cc1)OC(C(OCCOc1cccc(Cl)c1)=O)(C(OCCOc1cccc(Cl)c1)=O)O2 CHEMBL57249 CC(C)=CCN1C(C)Cn2c(S)nc3ccc(C)c(c23)C1 CHEMBL59279 CC(NCC(O)c1cccc(Cl)c1)Cc1ccc2c(c1)OC(C(OCOC(C(C)(C)C)=O)=O)(C(OCOC(C(C)(C)C)=O)=O)O2 CHEMBL57240 O=c1c2ccc(O)cc2oc(Cc2ccc(O)cc2)c1 CHEMBL56650 CC(C)=CCN1Cc2c(C#N)ccc3nc(S)n(c32)CC1C CHEMBL58506 N=C(N)Nc1ccc(C(NCCCC(=O)NC(CC(O)=O)C(=O)NC(Cc2c[nH]c3ccccc23)C(O)=O)=O)cc1 CHEMBL58674 c1cncc(C2CC3NC2CC3)c1 CHEMBL56817 C=CCC(OC)CCC(=CC=CCCC=CC1CSC(C2CC2C)=N1)C CHEMBL56708 Cc1ccc(C2CC3NC2CC3)cn1 CHEMBL56806 C=CC1=C(C(=O)O)N2C(=O)C(NC(Cc3csc(N)n3)=O)C2SC1 CHEMBL60169 CSc1ccc2c(cc1=O)C(NC(=O)c1cc([N+]([O-])=O)cc([N+]([O-])=O)c1)CCc1cc(O)c(O)c(O)c1-2 CHEMBL58440 CC(CNS(NC(Cc1cc(C(=N)N)ccc1)C(N1CCCC(C(O)=O)C1)=O)(=O)=O)c1ccccc1 CHEMBL58515 CCOc1ccc2[nH]c3c(C)c4cc[n+](C)cc4c(C)c3c2c1 CHEMBL59348 COC(CC(NC(CC1CC(c2ccc(C(=N)N)cc2)=NO1)=O)CN(C)C)=O CHEMBL62384 CCCn1c2[nH]c(NC3CCCCC3)nc2c(=O)n(CCC)c1=O CHEMBL59529 c1ccc(C2=NC(OC(C)=O)C(=O)N(CCOC(C)=O)c3c2cc(Cl)cc3)cc1 CHEMBL59869 CC(C)Oc1ccc2[nH]c3c(C)c4cc[n+](C)cc4c(C)c3c2c1 CHEMBL62237 O=[N+]([O-])c1nccn1Cc1cc(O)nc(O)n1 CHEMBL62331 CC(C)CC1NC(=O)C(c2cccs2)NC(=O)C(CC([O-])=O)NC(=O)C(CC(=O)N2CCN(c3ccccc3)CC2)NC(=O)C(CC([O-])=O)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O CHEMBL61425 C=C1CC(OC)(C(C(=O)NC2OCOC3C(OC)C(C)(C)C(CC(CO)O)OC23)O)OC(C)C1C CHEMBL62745 CC1CC(n2cnc3c(N)nccc23)C(O)C1O CHEMBL63202 O=[N+]([O-])c1nccn1Cc1c(Br)c(O)nc(O)n1 CHEMBL63979 CC(N)(CO)C(NC(Cc1c[nH]c2ccccc12)C(N1CCC2(CCc3ccccc32)CC1)=O)=O CHEMBL66634 C(CCCCCC[N+](C)(C)C)CCCCC[N+](C)(C)C CHEMBL67493 Cc1c2nc(Cc3ccccc3)[nH]c2c(O)cc1 CHEMBL67579 COc1c(OC)c(O)c2c(oc(-c3ccc(O)c(O)c3)c(C)c2=O)c1 CHEMBL69224 CCCOC(c1n(C)c(C)c(C(OC(C)(C)C)=O)c1C)=O CHEMBL66794 CN1C(Cn2cc(C(=O)c3c4c(cccc4)ccc3)c3ccccc23)CCCC1 CHEMBL68641 CC(C)(N)C(NC(Cc1c[nH]c2ccccc12)C(N1CCC2(CCc3ccccc32)CC1)=O)=O CHEMBL68730 Cc1cc(C)cc(C(N(C)C(Cc2ccc(-c3occc3)cc2)C(NC(Cc2c[nH]c3ccccc23)C(O)=O)=O)=O)c1 CHEMBL70686 CNC(C(Cc1c[nH]c2ccccc12)NC(C(OC(C)C)CC(NO)=O)=O)=O CHEMBL70639 CCCCN1CCCC2c3cc(OC)ccc3CCC12 CHEMBL68989 Nc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cc1 CHEMBL69170 CCCCCOC(CC(NO)=O)C(NC(Cc1c[nH]c2ccccc12)C(NC)=O)=O CHEMBL71014 O=C1Nc2c(cccc2)Nc2ncccc21 CHEMBL72135 c1ccc(C(CCCCCC(O)=O)C2=C(C)C(=O)C(C)=C(C)C2=O)cc1 CHEMBL71921 CC(O)(C(Nc1c(Cl)cc(C(NC(Cc2ccccc2)C([O-])=O)=O)cc1)=O)C(F)(F)F CHEMBL72021 CCC1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O CHEMBL72302 c1ccc(C(CCCCCCC(O)=O)C2=C(C)C(=O)C(C)=C(C)C2=O)cc1 CHEMBL71336 COc1cc2c(cc1)CCC1N(CCc3ccccc3)CCCC21 CHEMBL70186 C(CCCCCCNC(N)=N)CCCCCNC(N)=N CHEMBL73627 Oc1nc(-c2ccc(F)cc2)c(CCN2CCN(c3cc(Cl)c(Cl)cc3)CC2)o1 CHEMBL73756 CCC1=C(N2CC2)C(=O)C(CC)=C(N2CC2)C1=O CHEMBL73836 COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6ccc(F)c7ccccc67)CC5)CC4)OCCO3)cc2)cc1 CHEMBL74141 CCOc1c(-c2nc(N)nc(Nc3cccc([N+](=O)[O-])c3)c2)cc(Cl)cc1 CHEMBL73912 c1ccc(CCC(=O)OCC(C(NC(=O)OCc2ccccc2)CC(O)=O)=O)cc1 CHEMBL73653 Cc1ccc(C(c2ccc(CC(O)=O)n2C)=O)cc1 CHEMBL1020 C(CCCCNC(N)=N)CCCNC(N)=N CHEMBL73634 CCOc1c(-c2cc(Nc3ccc([N+](=O)[O-])cc3)nc(N)n2)cc(Cl)cc1 CHEMBL75167 C#CCNC1=C(C)C(=O)C2=C(C(COC(N)=O)C3(OC)N2CC2NC32)C1=O CHEMBL75345 CC12CCC3C(CN=C4C=C(O)C=CC34C)C1CCC2C(=O)NC12CC3CC(CC(C3)C1)C2 CHEMBL76030 CCCCCCCCCCCCCCOC(=O)OC(C[N+]12CCC(CC1)CC2)CP([O-])(O)=O CHEMBL77014 c1ccc(S(NCC2CCC(c3nc(-c4cccc(C(F)(F)F)c4)c[nH]3)CC2)(=O)=O)cc1 CHEMBL77162 Cc1cc(N)ccc1NC(=N)Nc1ccc(N)cc1C CHEMBL79165 CNC(C(C(C)(C)C)NC(C(CCc1ccccc1)CP(O)(=O)Cc1ccc(Cc2ccccc2C(F)(F)F)cc1)=O)=O CHEMBL77666 CC(C)(C)NC(=O)C1CCC2C1(C)CCC1C3(C)C=CC(O)=CC3=NCC21 CHEMBL78382 CC(Nc1cccc(-c2c(C)c3c(oc2=O)cc(OC(N(C)C)=O)cc3)c1)=O CHEMBL78652 CNC(C(C(C)(C)C)NC(C(CCc1ccccc1)CP(O)(=O)Cc1ccc(Cc2c(C)cccc2)cc1)=O)=O CHEMBL78031 Oc1cc2c3c(c1O)Cc1c(cccc1)C3CNCC2 CHEMBL78680 C=C1C(C)C(CCc2ccc(OC)cc2)OC1=O CHEMBL78865 Clc1cccc(Cl)c1C(Nc1ccc(CC(C(O)=O)NC(c2c(Br)cccc2)=O)cc1)=O CHEMBL81003 CC(=O)N1CCC(Cc2ccccc2)CC1 CHEMBL80049 Cc1n(CCC(=O)N(C)C)ccc(=O)c1O CHEMBL80020 COc1cc(CCC(NC(C)C(O)=O)C(NC(CC(C)C)C(Nc2ccccc2)=O)=O)ccc1 CHEMBL80102 CCNC(Nc1cccc(-c2c(C)c3c(oc2=O)cc(OC(N(C)C)=O)cc3)c1)=O CHEMBL82306 COc1cc(CNC(=O)CCc2ccc(O)cc2)ccc1O CHEMBL80533 CC(C)CC(NC(C(CCc1cc(O)ccc1)NC(C)C(O)=O)=O)C(Nc1ccccc1)=O CHEMBL81672 Cc1ccc(CC2CCN(CCC#Cc3ccc(N)cc3)CC2)cc1 CHEMBL83958 COC(C(C(C)C)NC(C(CC(C)C)NC(N(C(C)C)CC(O)C(Cc1ccccc1)NC(OC(C)(C)C)=O)=O)=O)=O CHEMBL83509 Nc1ccc(C#CCCN2CCC(Cc3ccccc3)CC2)cc1 CHEMBL83218 CCCCCC(O)C=CC#CCCCCCCCCC(=O)O CHEMBL86789 CCc1c(-c2cc(N=NN(CCOC(=O)C(C)C)Cc3ccccc3)c(Cl)cc2)c(N)nc(N)n1 CHEMBL85576 COc1ccc2cc(S(N)(=O)=O)sc2c1 CHEMBL87939 Cc1nc(C=Cc2ccccc2)ccc1 CHEMBL88612 O=C(O)CCCCCCCCCC#CC=CC(O)CC1CCCC1 CHEMBL88774 COC(C1CCN(CCCOc2cccc(NC(C)=O)c2)CC1)=O CHEMBL92052 N=C(N)c1ccc(O)c(CN2CCC(NS(c3cc4ccncc4s3)(=O)=O)C2=O)c1 CHEMBL92530 Cn1nc(-c2sccc2)n(C)c1=O CHEMBL92392 N=C(N)c1ccc(O)c(CN2CCC(NS(c3cc4ccnc(Cl)c4s3)(=O)=O)C2=O)c1 CHEMBL93151 COc1cc(Nc2ncc(-c3ccccc3)s2)ncc1 CHEMBL98996 COC(C1N(C(C(C)C(NC(C)=O)C=CC(C)=CC(C)C(Cc2ccccc2)OC)=O)CCC1)=O CHEMBL99251 CC(C)CC(NC(C(NC(C(NC(c1ccc(NC(C)=O)cc1)=O)NC(C(CO)NC(C(Cc1cnccc1)NC(C(Cc1ccc(Cl)cc1)NC(C(NC(C)=O)Cc1cc2ccccc2cc1)=O)=O)=O)=O)=O)Cc1ccc(NC(C)=O)cc1)=O)C(NC(CCCCNC(C)C)C(N1C(C(=O)NC(C)C(N)=O)CCC1)=O)=O CHEMBL263358 CN(C)C(=O)n1cc(C(=NOCC(O)=O)c2ccn3c2CSC3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21 CHEMBL99773 c1nc(Nc2ncccc2)sc1-c1ccccc1 CHEMBL98538 c1ccc(CNC(C(CSCCCC(NO)=O)NC(CCc2ncccc2)=O)=O)cc1 CHEMBL100058 c1ccc(CCC(NC(CSCCCC(NO)=O)C(NCc2ccccc2)=O)=O)cc1 CHEMBL103509 Cc1nc2cnccc2n1CC1CCN(C(CN(C)C(c2ccc(N)cc2)=O)=O)CC1 CHEMBL102648 COc1ccc(C=C(CO)c2cc(OC)c(OC)c(OC)c2)cc1 CHEMBL102702 CCc1[n+](CC(=O)Nc2c(Br)cc(S(N)(=O)=O)cc2)c(CC)cc(-c2ccccc2)c1.[O-][Cl+3]([O-])([O-])[O-] CHEMBL103361 CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(NC(CCC(O)=O)C(O)=O)=O)c(C)c1 CHEMBL104871 Cc1ccc(-c2ccc(C(=O)O)cc2)cc1 CHEMBL107517 CN1CC2CC1CN2c1ccc2nc(O)c3ccccc3c2n1 CHEMBL107659 CSc1cc(-c2ccc(Cl)cc2)c(C(=O)O)s1 CHEMBL106893 O=c1cc(-c2ccccc2)oc(N2CCOCC2)c1 CHEMBL105613 O=C(NO)C1COC(c2[nH]c3ccc(F)cc3c2Cl)=N1 CHEMBL105614 NC(CCCOc1ccc2c(c1)CN1CC(=O)NC1=N2)=O CHEMBL109052 O=c1c2cccn2c2c(n1CCNC(=S)Nc1ncc(Br)cc1)cc(Cl)cc2 CHEMBL110091 CC1CCCN1C(=O)c1cc2nc(-c3oc(Br)cc3)nn2c(N)c1 CHEMBL110074 CC(Sc1c(C(N(CC(O)=O)C2CCCC2)=O)cccc1C(C)C)=O CHEMBL111976 CC(=O)Nc1ccc(C(O)=O)cc1 CHEMBL112687 COCC1CCCN1C(=O)c1cc2nc(-c3oc(Br)cc3)nn2c(N)c1 CHEMBL112773 CC(Sc1c(C)cccc1C(N(CC(O)=O)C1CCCC1)=O)=O CHEMBL113315 CNC(C(CCCCCCOc1ccc(-c2ccccc2)cc1)=O)=O CHEMBL113303 CCCNC(C(=O)C(CC)NC(=O)C(CC(C)C)NC(OCc1ccccc1)=O)=O CHEMBL116863 CC(OCC1=C(C(O)=O)N2C(=O)C(NC(c3cccc(Cc4c(O)c(Cc5c(O)cccc5)cc(Cl)c4)c3O)=O)C2SC1)=O CHEMBL117020 O=C(NCc1ccc2c(c1)OCO2)C1NCc2sc3ccccc3c2C1 CHEMBL118153 O=C(O)COc1ccc(-n2cnc(-c3ccccc3)c2-c2ccccc2)cc1 CHEMBL119330 CCCCCCCOC(=O)C=Cc1cc(O)c(O)cc1 CHEMBL118111 CC(OCC1=C(C(O)=O)N2C(=O)C(NC(=O)c3cccc(C(=O)c4c(O)c(C(c5c(O)cccc5)=O)cc(Cl)c4)c3O)C2SC1)=O CHEMBL117890 c1ccc(COC(=O)C[S+]([O-])CC(COP(=O)(OCc2ccccc2)OCc2ccccc2)OC2OCCC2)cc1 CHEMBL116897 CCOc1ccc(-c2nc(-c3ccc(C(=O)O)cc3)cs2)cc1OCC CHEMBL119994 CCOc1ccc(-c2nc(-c3cccc(C(=O)O)c3)cs2)cc1OCC CHEMBL118731 COC(=O)n1nc2c(=O)n(C)c3c(cccc3)n2c1=O CHEMBL120895 CCCCCCOc1ccc(C(=O)NC2CCC(C)(C)C2)cc1 CHEMBL121751 Cc1ccccc1CC(=O)Nc1c(C(c2ccccc2)=O)cc(NC(C=Cc2oc(-c3ccc([N+]([O-])=O)cc3)cc2)=O)cc1 CHEMBL120905 CNC(=O)N1C(=O)CC1 CHEMBL122282 Oc1c(O)c2c(cc1)C1CNCc3cccc(c31)C2 CHEMBL120995 CCOC(C=C1N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(=O)C2C1C1CCCC2C=C1)=O CHEMBL122855 Nc1nc2ncn(CC(O)CNC(=O)c3cccc(S(F)(=O)=O)c3)c2c(O)n1 CHEMBL122952 COCCOC1n2c(cc3c(c2=O)COC(=O)C3(O)CC)-c2nc3cccc(OC)c3c(CC)c21 CHEMBL122895 CCOC(C=C1N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(=O)C2C1C1CCC2C=C1)=O CHEMBL123208 CC1NCCN(c2c(F)cc3c(=O)c(C(O)=O)cn(C4CC4)c3c2C(F)(F)F)C1 CHEMBL123493 CC(=O)n1nc2c(=O)n(C)c3c(cccc3)n2c1=O CHEMBL123441 CC(C)CC1CN2C(=NCC2C2CCCCC2)N1CC1CCC(C)CC1 CHEMBL125875 CCCCCCCCCCCCCCCCOCC1COC(COC(N(c2cc[n+](CC)cc2)C(C)=O)=O)C1 CHEMBL124562 COc1c(C(=O)O)cc(-c2c(F)cc(F)cc2)cc1 CHEMBL124665 Nc1cccc(C(Nc2cc(NC(=O)c3ccccc3)cc(C(NCCNC(c3cc(NC(c4cc(N)ccc4)=O)cc(NC(=O)c4ccccc4)c3)=O)=O)c2)=O)c1 CHEMBL128825 Cn1c(SCC2=C(C(=O)C(C)(C)C)N3C(=O)C(Cl)C3S(=O)(=O)C2)nnn1 CHEMBL128519 CC(O)c1ccc(Cc2c(O)[nH]nc2C(F)(F)F)cc1 CHEMBL129470 CC(C)c1ccc(-c2nn(CCn3ccnc3)c(=O)c3ccccc23)cc1 CHEMBL131123 CCC(C(C(NC)=O)=O)NC(=O)C(CC(C)C)NC(OCc1ccccc1)=O CHEMBL131866 CCc1ccc(Cc2c(O)[nH]nc2C(F)(F)F)cc1 CHEMBL130352 c1ccc(CN2CCC(=O)C(=Cc3cn(C(=O)c4ccccc4)c4c3cccc4)C2)cc1 CHEMBL130831 NCCc1n2c(nn1)CN=C(c1ccccc1)c1c-2cccc1 CHEMBL130736 CC(C(N)=O)NC(C1CCCN1C(=O)C(NC(CNC(=O)C(NC(C(C)NC(C(N)Cc1ccc(O)cc1)=O)=O)Cc1ccccc1)=O)Cc1ccc(O)cc1)=O CHEMBL130791 CC(N)Cc1n2c(nn1)CN=C(c1ccccc1)c1c-2cccc1 CHEMBL131112 CC1=C(C(=O)C(C)(C)C)N2C(=O)C(Cl)C2S(=O)(=O)C1Sc1n(C)nnn1 CHEMBL132381 NOCc1n2c(nn1)CN=C(c1ccccc1)c1cc(Cl)ccc1-2 CHEMBL131398 O=C(n1cc(C=C2CN(Cc3ccccc3)CCC2=O)c2c1cccc2)c1ccc(F)cc1 CHEMBL131286 CCc1ccc(-c2nn(CCn3ccnc3)c(=O)c3ccccc23)cc1 CHEMBL131225 Cc1c(N2CCC(N(C)C3CC3)C2)c(F)cn2c(=O)c(C(O)=O)cc(C3CC3)c21 CHEMBL132029 CC(O)C(C(N)=O)NC(C(Cc1ccccc1)NC(CNC(CNC(C(N)Cc1ccc(O)cc1)=O)=O)=O)=O CHEMBL133592 Fc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1Cl CHEMBL132810 CSc1ccc2ncn(CCC(=O)O)c(=O)c2c1 CHEMBL135964 CN1c2ccccc2N=C(c2ccc(C(=O)O)cc2)c2cc(C34CC5CC(C3)CC(C4)C5)ccc21 CHEMBL134572 Clc1cc(-c2nc(N)nc(N)n2)c(Cl)cc1 CHEMBL136497 COc1cc2c(cc1)CC(c1ccccc1)C2CCNC(=O)C(F)(F)F CHEMBL134544 COc1cc2c(c(N)nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1OC CHEMBL136482 CCCCCCCCCCCCCCCCOC1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)C1(C)Br CHEMBL137410 Brc1ccc2c(c1)Oc1ccc(Br)cc1O2 CHEMBL135555 Clc1ccc2oc3c(Cl)c(Cl)c(Cl)cc3c2c1 CHEMBL137477 CCCCCCCCOC1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)C1(C)Br CHEMBL137765 Brc1ccc2c(c1)Oc1c(cccc1)O2 CHEMBL139414 CC1(C)Oc2c(cc(C(N)=O)cc2)C(NC(=O)c2ccc(F)cc2)C1O CHEMBL138756 Clc1cc2c(oc3ccccc32)c(Cl)c1Cl CHEMBL139204 CCC(n1cccc(NC(c2cc(C)on2)=O)c1=O)C(NC(C=CC(=O)OC(C)(C)C)CC1CCNC1=O)=O CHEMBL139953 Cc1nc2ccccc2c(Sc2ccc(-c3c(-c4nn[nH]n4)cccc3)cc2)n1 CHEMBL142409 Cc1nc2[nH]ccc2c(Sc2ccc(-c3c(-c4nn[nH]n4)cccc3)cc2)n1 CHEMBL142300 Cc1cccc2c(=O)oc(C(F)(F)F)nc12 CHEMBL145540 c1ccc(-c2nnc3c(n2)C(C)(C)CC3(C)C)cc1 CHEMBL144221 Fc1ccc2ncnc(Nc3cc(F)cc(Cl)c3)c2c1 CHEMBL1076349 CC1(C)CC(C)(C)c2[n+]([O-])c(-c3ccccc3)nnc21 CHEMBL144276 CC(C)CC(NC(C(NC(C1N(C(=O)C(Cc2ccccc2)NC(C(N)CO)=O)Cc2ccccc2C1)=O)CC(C)C)=O)C(NC(CCCN=C(N)N)C(N)=O)=O CHEMBL144769 Cc1c2nc(C)oc(=O)c2ccc1 CHEMBL144955 CC(=O)NCCCOc1cccc(CN2CCCCC2)c1 CHEMBL145637 CC(N(Cc1ccc([N+]([O-])=O)cc1)C(=O)Nc1ccc(F)cc1)C(=O)NO CHEMBL147650 Cc1n(Cc2ccc(F)cc2)c2cccc(OCC(O)=O)c2c1C(C(N)=O)=O CHEMBL148452 CN(CCc1cccc(Br)c1)CCN1CCCC1 CHEMBL151136 CCOS(N)(=O)=O CHEMBL149514 OC(=O)C(CCC(O)c1nc[nH]n1)C(O)=O CHEMBL150429 OC(=O)C(CC(O)c1nc[nH]n1)C(O)=O CHEMBL153131 COc1ccccc1OCC1N(C(CSC(C)=O)=O)CC[S+]1[O-] CHEMBL151444 CN(C)c1ccc(CC(=O)NCCCCCCCCCCNC23CC4CC(C2)CC(C3)C4)cc1 CHEMBL153934 CN(C)c1ccc(CC(=O)NCCCCCCCNC23CC4CC(C2)CC(C3)C4)cc1 CHEMBL152361 c1ccc(C=CC2=CCN(CCc3cc4ccc[nH]c-4n3)CC2)cc1 CHEMBL154482 CCN(c1ccncc1)n1ccc2ccccc12 CHEMBL154541 CC(C)CCCC(C)C1C2(C)CCC3C4(C)CCC(OC(=O)c5ccccc5I)CC4=CCC3C2CC1 CHEMBL155902 C=CC(O)c1cc2c(cccc2)cc1 CHEMBL154693 CCCCCNC(=O)C(Cc1ccc(OC(C(O)=O)C(O)=O)cc1)NC(=O)C(CC(O)=O)NC(OC(C)(C)C)=O CHEMBL157311 Cc1n2c3c(cccc3c1CCN1CCC(c3ccccc3)CC1)CCC2 CHEMBL157994 COc1ccc(CNc2nc(NCC(C)O)nc3c(NCc4ccc(OC)cc4)nc(NCC(C)O)nc23)cc1 CHEMBL157509 CNC(=O)C=C(c1ccccc1)c1cn2c(nc(N)c2-c2cc(F)ccc2F)cc1 CHEMBL158244 CCCCCC#CCc1cc(OC)c2c(c1)OC(C)(C)C1CC=C(C)CC21 CHEMBL159564 CC(OC(=O)c1ccccc1I)C1C2(C)CCC3C4(C)CCC(O)CC4=CCC3C2CC1 CHEMBL158151 Nc1ncnc2n(C3C(O)C(O)CC3)ccc12 CHEMBL160308 COC(N1CC=C(C2C(=C(O)OC(C)C)C(C)=NC(C)=C2C(OC(C)C)=O)C=C1)=O CHEMBL160400 CCCCCC#CCc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21 CHEMBL161247 CC(NCC(O)c1cc(C(N)=O)c(O)cc1)CCc1ccc(N2CCCCC2)cc1 CHEMBL161764 CC(C)c1c(O)ccc(Oc2c(Cl)cc(NCC(=O)O)cc2Cl)c1 CHEMBL163380 CC(NCC(O)c1cc(C(N)=O)c(O)cc1)CCc1ccc(N(C)C)cc1 CHEMBL161814 CNc1nc(OC)nc(C(Br)Br)c1[N+](=O)[O-] CHEMBL165548 COc1cc(C(N)(C(O)=O)C2CC2)ccc1P(O)(O)=O CHEMBL165777 CCN1C(Nc2cc(C)c(-c3ccccc3)nn2)CCC1 CHEMBL167029 COc1nc(N)c([N+](=O)[O-])c(C(Br)Br)n1 CHEMBL165799 COc1ccc2sc(-c3ccc(OCCN4CCCC4)cc3)c(Cc3ccc(OC4C(N5CCCCC5)CCCC4)cc3)c2c1 CHEMBL167462 COCCN(c1c2nnn(-c3ccc(C(C)C)cc3Br)c2nc(C)c1)CCOC CHEMBL169561 c1cc2c(cc1)S(=O)(=O)C=C(CI)C2=O CHEMBL169654 C=C1CC(O)C(n2cnc3c(N)ncnc23)O1 CHEMBL168721 c1cc2c(cc1)S(=O)(=O)C=C(CBr)C2=O CHEMBL169582 Cc1n2c3c(cccc3c1CCN)CCC2 CHEMBL170854 CC(CS)C(=O)N1C(C(O)=O)CC2(C1)SCCCS2 CHEMBL170597 CC(=O)NCc1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)cc1 CHEMBL171345 C[n+]1ccc(C=Cc2cc(Cl)c(Cl)cc2)cc1 CHEMBL170902 CCCCN(CC)c1c2nnn(-c3c(Br)cc(C(C)C)cc3)c2nc(C)c1 CHEMBL171202 CCCCN1C(CC)Cc2c(C)nc3ncnn3c21 CHEMBL173535 Cc1cn(C2CC(n3cccc3)C(CO)O2)c(=O)[nH]c1=O CHEMBL171762 NS(OCCOS(N)(=O)=O)(=O)=O CHEMBL173740 N=C(S)CCCCCn1nc(-c2ccccc2)ccc1=O CHEMBL175507 Nc1nc(NCC2CCCN2Cc2ccc(Cl)cc2)nc2nc(-c3ccco3)nn12 CHEMBL175298 Cc1cccc(CN2C(CNc3nc4nc(-c5ccco5)nn4c(N)n3)CCC2)c1 CHEMBL175818 Cc1cc(CNCCNc2nc3n(nc(-c4ccco4)n3)c(N)n2)no1 CHEMBL175713 CN(O)C(=O)C(=Cc1cc2ccccc2cc1)c1ccc(F)cc1 CHEMBL177661 C#CCN(C)C1=C(C)C(=O)C2=C(C(COC(N)=O)C3(OC)N2CC2NC32)C1=O CHEMBL176445 COc1ccc(C2N(c3ccc(F)cc3)C(=O)C2CCCc2ccc(F)cc2)cc1 CHEMBL177909 Cc1cc(CN(C)CCNc2nc3n(nc(-c4ccco4)n3)c(N)n2)no1 CHEMBL177654 O=C(NCCCN1CC2CCc3ccccc3N2CC1)c1ccc(-c2ccccc2)cc1 CHEMBL181203 O=C(NCCO)c1[nH]c2ccc(Cl)cc2c1Sc1ccccc1 CHEMBL180330 CCCN(c1n2nc(C)c(-c3c(C)cc(Cl)cn3)c2nc(C)c1)CCC CHEMBL181548 Cc1c(O)c(C)c2c(c1O)C(=O)C(O)C(c1ccc(O)cc1)O2 CHEMBL182517 OCCNc1nc(NCc2ccc(OC)cc2)c2nc(NCCO)nc(NCc3ccc(OC)cc3)c2n1 CHEMBL182170 Cc1nc2ccccc2c(COc2ccc(S(CC3N(C)CCC3C(=O)NO)(=O)=O)cc2)c1 CHEMBL184885 O=CNc1cc(C(O)CNCCc2ccc(OCCCCc3ccccc3)cc2)ccc1O CHEMBL185052 N=C(N)c1ccc2cc(CCc3ccccc3)ccc2c1 CHEMBL184848 Fc1ccc(-c2cc(C3CC4NC3CC4)cnc2F)cc1 CHEMBL185060 Cc1nc2ccccc2c(COc2ccc(S(CC3NCCC3C(=O)NO)(=O)=O)cc2)c1 CHEMBL185279 COc1ccc(N(Cc2nc3c(c(=O)n2N2CCN(C)CC2)cccc3)C(Nc2cccc(Cl)c2)=O)c(OC)c1 CHEMBL185430 CCOCC[n+]1ccc(CCC(=O)C2Cc3c(cc(OC)c(OC)c3)S2)cc1 CHEMBL186264 Nc1n2nc(-c3ccco3)nc2nc(N2CCN(CCc3ccccc3)CC2)n1 CHEMBL186725 COc1c(OC)c2c(cc1)CC1N(CCc3c1cc(OC)c(OC)c3)C2Cc1ccccc1 CHEMBL186873 NCCn1cc(S(c2ccccc2)(=O)=O)c2cc(F)ccc12 CHEMBL186585 NC(=O)c1cc(F)c(C(=O)c2n3cc(C(=O)c4c(Cl)cccc4Cl)ccc3nc2N)c(F)c1 CHEMBL188392 COc1ccc(N(C(Nc2cccc(Cl)c2)=O)C(C)c2nc3c(c(=O)n2N2CCN(C)CC2)cccc3)c(OC)c1 CHEMBL187539 c1ccc(OCc2cccc(C(Nc3cccc(C(NO)=O)n3)=O)n2)cc1 CHEMBL188233 COCC[n+]1ccc(CCC(=O)C2Cc3c(cc(OC)c(OC)c3)S2)cc1 CHEMBL189774 Nc1n2nc(-c3ccco3)nc2nc(N2CCN(CCCc3ccccc3)CC2)n1 CHEMBL188305 c1ccc(OCc2nc(C(Nc3cccc(CC(O)=O)n3)=O)ccc2)cc1 CHEMBL187442 CC(=O)NC(C1CCCCC1)C(=O)NC(C(C)C)C(=O)C1C(C(CC2(C(O)=O)CC2)=O)CC(Oc2ccnc3cc(Cl)ccc32)C1 CHEMBL190689 COc1ccc2c(c1)C(C(C)(C)C)N(C(CC(N)C(N1C(C#N)CCC1)=O)=O)CC2 CHEMBL191866 C=C(Br)CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(c1cn(C)cn1)(=O)=O CHEMBL193034 CC1(C(=O)NCC23CC4CC(C2)CC(C3)C4)CCCC2(C)c3cc(O)ccc3CCC12 CHEMBL194642 O=C(NCc1ccc(Cl)cc1)c1cnc2sc(CCCO)cc2c1O CHEMBL195452 c1ccc(N(C(OCC2=Cc3cccc(OCC(O)=O)c3CC2)=O)c2ccccc2)cc1 CHEMBL196935 CCc1c2c(ncn(-c3ccc(O)cc3)c2=O)cc(O)c1 CHEMBL203351 OC1(C(F)(F)F)CC(c2ccccc2)=NN1c1c2c(ncc1)cc(Cl)cc2 CHEMBL203367 Cc1c2c(ncn(-c3ccc(O)cc3)c2=O)cc(O)c1 CHEMBL206336 O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccncc1 CHEMBL208633 Cc1ncc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)cc1 CHEMBL208899 CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(OCCCC(O)=O)=O)CC1 CHEMBL209253 CC1=C(C(=O)OC2CCCC2)C(c2ccc(S(C)(=O)=O)cc2)NC(=O)N1 CHEMBL212511 Cc1n(-c2ccc(F)cc2)c(-c2c(C)cccc2)cc1CN1CCSCC1 CHEMBL210068 CCOC(=O)N1CCN([N+]([O-])=N[O-])CC1 CHEMBL211403 O=c1n(-c2ccc(N3CC(NN4CCCC4)CC3)nc2)ncc2cc(-c3ccc(Cl)cc3)ccc12 CHEMBL212053 O=C(CNO)Cc1c[nH]c2ccc(Br)cc12 CHEMBL216480 CCc1n(C)c(C(=O)O)c(-c2ccc(-c3cc(Cl)ccc3)cc2)c1C#N CHEMBL217074 CC(NCC(=O)c1ccccc1)CCc1ccc(C(N)=O)cc1 CHEMBL217388 CCCCCCCCC=CCCCCCCCCOc1ccc(CNCCCCNCCCCNCCCCN)cc1OCCCCCCCCC=CCCCCCCCC CHEMBL217714 CC(NCC(=O)c1ccc(Cl)cc1)CCc1ccc(C(N)=O)cc1 CHEMBL217801 NC1CC(N)CN(c2nc(N3CC(N)CC(N)C3)nc(Nc3cc(O)c(NC(=O)c4ccc(Cl)cc4)cc3)n2)C1 CHEMBL218010 COc1ccc(CCNC(=O)c2c(NC3CCCCC3)nc(C#N)nc2)cc1 CHEMBL218024 CCCCCCCCC=CCCCCCCCCOc1ccc(CNCCCCNCCCCN)cc1OCCCCCCCCC=CCCCCCCCC CHEMBL218342 CC(C)(c1ccc(C#N)cn1)C(NC1C2CC3(CC(N)=O)CC(C2)CC1C3)=O CHEMBL219349 CCOC(N1CCC(NS(=O)(=O)c2ccc(NC(c3ccccc3C)=O)c3ccccc23)CC1)=O CHEMBL218375 Cc1ccccc1C(Nc1ccc(S(NC2CCN(C(OCCCN(C)C)=O)CC2)(=O)=O)c2ccccc12)=O CHEMBL218369 c1ccc(N(CCCNC(=O)CC2NCCC2)c2nn(-c3ccccc3Cl)c(=O)cc2)c(Cl)c1 CHEMBL218661 O=C(CO)Cc1c[nH]c2ccc(Br)cc12 CHEMBL219296 O=c1[nH]c2ccc(-n3nccn3)cc2cc1-c1[nH]c2ccc(CN3CCCCC3)cc2c1 CHEMBL222006 O=C(CO)N1CCC2(CC1)OC1(OO2)C2CC3CC(C2)CC1C3 CHEMBL221910 COCC(=O)N1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3 CHEMBL220914 c1ccc(N(CCCNC(=O)C2CCNCC2)c2nn(-c3ccccc3Cl)c(=O)cc2)c(Cl)c1 CHEMBL221648 O=c1[nH]c2c(cc(-n3ccnn3)cc2)cc1-c1[nH]c2ccc(CN3CCCCC3)cc2c1 CHEMBL221287 N#Cc1ccc(-c2oc(N3CCOCC3)cc(=O)c2)cc1 CHEMBL222765 CC(C)CC(C(=O)NC(C(C(O)=O)=O)CC(F)F)NC(C1(Cc2ccc(Cl)s2)Cc2ccccc2N1)=O CHEMBL222822 C=CCOCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(=O)C)c1 CHEMBL223645 CNC(=O)C(Oc1cc(C)ccc1Cl)c1csnn1 CHEMBL221845 O=C(Nc1sc(-c2ccccc2)nc1-c1ccccc1)c1cc(C(F)(F)F)ccc1 CHEMBL223517 CC(C)CC(NC(CNC(=O)C(Cc1ccccc1)NC(c1ccc(N)cc1)=O)=O)C(NC(CCCNC(=N)N)C(NC(Cc1c[nH]c2ccccc12)C(N)=O)=O)=O CHEMBL226633 C1CCC2(COC3(OO2)C2CC4CC(C2)CC3C4)CC1 CHEMBL226819 CNc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2cc1 CHEMBL227099 CN(C)c1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2cc1 CHEMBL227100 CC(C)NC(C(=CNc1ccc(Cl)cc1)C(c1c(Cl)cccc1)=O)=O CHEMBL229534 NCCN(CCN)c1nc(Nc2cc(O)c(NC(=O)c3ccc(Cl)cc3)cc2)nc(N2CC(N)CC(N)C2)n1 CHEMBL230154 CCc1ccc2c(c1)C(=O)c1c3cc(OC)c(OC)cc3c(=O)n(CCCN=[N+]=[N-])c1-2 CHEMBL230317 CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)C2CC=C(C)CC32)CCC1 CHEMBL231268 CC(C)C(NC(C(CCC(N)=O)NC(C1NCCC1)=O)=O)C(NC(Cc1ccccc1)C(O)C(N1CCCC1C(N)=O)=O)=O CHEMBL231703 COc1cc(C=Cc2cc(O)c(CC=C(C)C)c(O)c2)cc2c1OC1(C)CCC(O)C(C)(C)C1C2 CHEMBL232643 COc1c(CC=C(C)C)c(O)cc(C=Cc2cc3c(c(OC)c2)OC2(C)CCC(O)C(C)(C)C2C3)c1 CHEMBL232645 CCOC(=O)N1CCC(CN(S(c2cn(C)cn2)(=O)=O)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)CC1 CHEMBL234370 C=C(Br)CN(C1Cc2cc(C#N)ccc2N(Cc2cnc[nH]2)C1)S(c1cn(C)cn1)(=O)=O CHEMBL234130 N#CC1(c2ccc(F)cc2)CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1 CHEMBL234297 CC12CC(C(F)(F)F)=NN1C(N)=NC2=Nc1cc(C(F)(F)F)c(Br)cc1 CHEMBL235562 CC12CC(C(F)(F)F)=NN1C(N)=NC2=Nc1ccc(Cl)c(Cl)c1 CHEMBL235342 COc1c(CNC2CCC(O)CC2)cc2c(c1)-c1[nH]nc(-c3ccc(-c4ccc(O)cc4)cc3)c1C2 CHEMBL234871 O=C(CCc1ccccc1)NC1CCC(c2ccc(O)cc2)CC1 CHEMBL236893 Cc1cc(O)ccc1C1CCC(NC(=O)CCc2ccccc2)CC1 CHEMBL237323 CC(=O)Oc1c(I)cc(I)cc1C(Nc1ccc(Cl)cc1)=O CHEMBL236150 Fc1ccc(Cn2c3ccccc3nc2NC2CCN(CCCc3ccccc3)CC2)cc1 CHEMBL236609 CCC1(CC)OC(NC(C)c2ccc(OC)cc2)=NC1=O CHEMBL237105 COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CCNC(=O)c3ccc(O[N+]([O-])=O)cc3)c2c1 CHEMBL238240 Cc1cccc(CNc2c3ccc(NC(CCN4CCCCC4)=O)cc3nc3cc(NC(CCN4CCCCC4)=O)ccc23)c1 CHEMBL239793 CNCCNC(C(C)C)c1c(N2CCN(C(=O)C(C)Cc3c(F)cc(Cl)cc3)CC2)ccc(C)c1 CHEMBL240568 CNCC(NC(C(C)C)c1c(N2CCN(C(C(C)Cc3ccc(Cl)cc3F)=O)CC2)ccc(C)c1)=O CHEMBL240571 c1ccc(NC(c2cc(NC(c3c(Cl)cccc3)=O)[nH]n2)=O)cc1 CHEMBL242356 CCCC(=C1SC(=S)N(C(C(O)=O)CC(C)C)C1=O)c1ccccc1 CHEMBL242126 CSc1nc2n(CC(Cl)c3ccc(F)cc3)ncc2c(NCc2ccccc2)n1 CHEMBL241750 COc1c(NC(=O)c2cc3cccc(NC(c4ccc(NCCN(C)C)nc4)=O)c3s2)cc(C(C)(C)C)cc1NS(C)(=O)=O CHEMBL243126 COc1c(O)ccc2c1-c1c(c3c(cc1)NC(C)(C)C=C3C)C(=Cc1sccc1COCCO)O2 CHEMBL243469 Cn1c2scc(-c3ccc(Cl)cc3)c2c(O)c(C#N)c1=O CHEMBL243234 CN(C)CCN1C(=O)c2cccc3cc(NC(=O)CCCCl)cc(c32)C1=O CHEMBL243854 CCc1ccc2c(c1)C(=O)c1c3cc(OC)c(OC)cc3c(=O)n(CCCN)c1-2 CHEMBL244548 COc1c2oc(-c3ccc(F)cc3)cc2c(CN2CCc3cc(OC)c(OC)cc3C2)cc1 CHEMBL246851 CNc1nc2cc(C)sc2n2c(C)cnc12 CHEMBL249073 S=C(Nc1ccnc2cc(Cl)ccc21)N1CCNCC1 CHEMBL249108 CCOc1ccccc1-c1ccc(-c2nc3ccccc3c(NC(C)C(=O)O)c2C#N)cc1 CHEMBL248058 CNc1nc2ccsc2n2c(C)cnc12 CHEMBL250539 CC(=O)NCC1CN(c2ccc3c(c2)CCCc2c(NCCCN)n[nH]c2-3)C(=O)O1 CHEMBL250547 CCCNc1n[nH]c2c1CCCc1cc(N3CC(CNC(C)=O)OC3=O)ccc1-2 CHEMBL249689 COc1cnn2c(NCc3cnccc3)cc(-c3ccccc3)nc21 CHEMBL249944 CCN1CCN(C(=S)Nc2ccnc3cc(Cl)ccc32)CC1 CHEMBL249728 CN(c1ccccc1)C(C(c1ccc(C(=O)Nc2c(N)cccc2)cc1)C(Nc1ccccc1)=O)=O CHEMBL251544 C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC(OC(C)=O)C1=CCOC1=O CHEMBL250619 CCC1CCCC(C2(Cc3onc(C)n3)CC2)N1S(c1ccc(Cl)cc1)(=O)=O CHEMBL252616 CNc1ccc(-c2cn3cc(SC)ccc3n2)cc1 CHEMBL252765 CC(=O)N1CCN(C(c2cc(Sc3cnc(Nc4nc(Br)ccc4)s3)ccc2C)=O)CC1 CHEMBL254050 CCCCN(CCCNc1nc(NC23CC4CC(C2)CC(C3)C4)nc(N(CCCC)CCCC)n1)CCCC CHEMBL254708 Cc1ccc(Sc2cnc(Nc3cccc(Br)n3)s2)cc1C(=O)N1CCN(C(CN)=O)CC1 CHEMBL254895 CSc1ccc2nc(-c3ccc(N)cc3)cn2c1 CHEMBL254850 CC(C)(F)C1COc2c(cc(F)cc2)C1C#Cc1ccccc1 CHEMBL256491 CCCCCCCC=CC(=O)CCCCCCCC(O)=O CHEMBL256146 Cn1ncc(-c2ccccc2)c(-c2ccc(CC(NC(c3c(Cl)cccc3Cl)=O)C(O)=O)cc2)c1=O CHEMBL256239 FC(F)(F)c1ccc(S(N2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)(=O)=O)cc1 CHEMBL258908 Cn1ncc(-c2ccc(F)cc2)c(-c2ccc(CC(NC(c3c(Cl)cccc3Cl)=O)C(O)=O)cc2)c1=O CHEMBL258134 c1ccc(CC(=O)OCC2OC(=O)NC2CN2CCN(c3ccccc3)CC2)cc1 CHEMBL258476 COc1c(N2CCN(CCCC(=O)NCc3nc4c(cc(F)cc4)c(=O)n3-c3ccccc3)CC2)cccc1 CHEMBL259776 CC(=O)SC(CCc1ccccc1)C1C(=O)N(c2ccc(F)cc2)C1c1ccc(O)cc1 CHEMBL259562 COC(=O)c1cncn1C(C)c1ccc(I)cc1 CHEMBL260402 CCOc1c(N2CCN(CCCC(NCc3nc4c(cc(F)cc4)c(=O)n3-c3ccccc3)=O)CC2)cccc1 CHEMBL260907 N#Cc1c(-c2ccccc2)nc(NC(=O)c2ccccc2)nc1-c1ccccc1 CHEMBL261447 COC(=O)c1c(O)cc(-n2cccc2)cc1 CHEMBL261563 CCOC(=O)c1cncn1C(C)c1ccc(I)cc1 CHEMBL261039 CC(C)C(C(N)=O)NC(C1N(C(C(O)C(Cc2ccccc2)NC(C(C(C)C)NC(C(CCC(N)=O)NC(C2NCCC2)=O)=O)=O)=O)CCC1)=O CHEMBL267899 c1cc2cc(C3=NCCN3)c3c(c2cc1)cccc3 CHEMBL269631 c1cnc2sc(S(NC3CCN(Cc4nc5ccc[nH]c-5c4)C3=O)(=O)=O)cc2c1 CHEMBL269539 Nc1nccc2n(C3CC(O)C(O)C3O)cnc12 CHEMBL269660 CCN1CCN(c2c(Cl)cc(NC(=O)c3ccccc3)cc2)CC1 CHEMBL271519 COc1c(NS(c2ccc(Oc3ccccc3)cc2)(=O)=O)cc(N2CC(C)NC(C)C2)cc1 CHEMBL271947 COc1c(NS(c2ccc(OCc3ccccc3)cc2)(=O)=O)cc(N2CC(C)NC(C)C2)cc1 CHEMBL271948 Cc1ccc(S(Nc2c(OCc3ccccc3)cc([N+]([O-])=O)cc2)(=O)=O)cc1 CHEMBL272464 Cc1cc(-c2c(Cl)ccc(OC(=O)C(C)C)c2)cc2c1nc(Nc1ccc(OCCN3CCCC3)cc1)nn2 CHEMBL272233 Cc1cc(-c2c(Cl)ccc(OC(=O)C(C)(C)C)c2)cc2c1nc(Nc1ccc(OCCN3CCCC3)cc1)nn2 CHEMBL270490 Cc1ccc(NC2=NCCN2)cc1 CHEMBL271578 Nc1ncnc2n(C3CC(O)C(O)C3O)ccc12 CHEMBL274643 CN(CCCc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 CHEMBL277810 CC(=O)OC1CCn2c3c(c(COC(N)=O)c21)C(=O)C(N1CC1)=C(C)C3=O CHEMBL276556 Clc1cccc(Cn2c(Br)nc3c2cc(Cl)c(Cl)c3)c1 CHEMBL277233 COC1C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)NC2=C(C(NN(C)C)=O)C(=O)c3c4c(c(C)c(O)c3C2=O)OC(C)(OC=C1)C4=O CHEMBL279719 CC1(O)OC(=O)C(c2cc(Cl)c(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1 CHEMBL279268 c1ccc2c(C3=NCCN3)c3ccccc3cc2c1 CHEMBL280022 COc1ccc(-c2ccc(C(N)=O)cc2)cc1OCCCCc1ccccc1 CHEMBL279896 CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(NC(C(C(C)C)=O)=O)(=O)=O)cc1 CHEMBL278305 CCCCCCc1cc(C(=O)Nc2nc3ccccc3s2)c(O)cc1 CHEMBL281826 CCN1C(=O)N(C2CCN(C3CCC(C(C)C)CC3)CC2)C2CCCCC12 CHEMBL282195 CCCC1CCC(N2CCC(N3C(=O)N(CC)C4CCCCC34)CC2)CC1 CHEMBL282376 Clc1ccc(Cn2c(Br)nc3c2cc(Cl)c(Cl)c3)cc1Cl CHEMBL282268 COc1ccc(S(N(C(C(=O)NO)Cc2cccs2)Cc2ccc(Cl)c(Cl)c2)(=O)=O)cc1 CHEMBL283777 Cc1ccccc1NC(=N)Nc1c(C)cccc1 CHEMBL282433 COc1ccccc1-c1ccc(CC(NC(C2NCSC2)=O)C(O)=O)cc1 CHEMBL282327 CCOc1ccc(-n2c(C)c3c(C)nnc(-c4ccccc4)c3c2C)cc1 CHEMBL283052 CC(=O)n1nc(-c2nc3ccccc3o2)oc1=O CHEMBL283153 c1cc(Br)c2cccc(S(C3SC(=O)NC3=O)(=O)=O)c2c1 CHEMBL281208 CCOc1nc(=O)n(CC(NCc2cc3cc(C(N4CCC(N5C(=O)OCc6ccccc65)CC4)=O)ccc3o2)=O)cc1 CHEMBL283894 COc1ccccc1-c1ccc(CC(NC(C2CSCN2C(C)=O)=O)C(O)=O)cc1 CHEMBL282998 COC(=O)c1c2c(c(O)cc3c2C(CCl)CN3C(c2cc3c(ccc(NC(=O)c4cc5c(cccc5)cc4)c3)[nH]2)=O)[nH]c1C(F)(F)F CHEMBL285210 CCCCNC(C1N(S(Cc2ccccc2)(=O)=O)CCCC1)=O CHEMBL284114 Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CN3CCOCC3)O2)c(=O)[nH]c1=O CHEMBL285288 Clc1cc(Cl)cc(C(=O)NC(CCC(=O)NC(CCC(O)=O)C(=O)NC2CC3CCCCC3CC2)C(N2CCC3(CCCC3)CC2)=O)c1 CHEMBL285857 NC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1ccccc1 CHEMBL286759 COc1ccc(CCN=C(N)Nc2nc(-c3nc(CNC(=O)C)ccc3)cs2)cc1 CHEMBL287363 COc1ccc(CCOC(=O)CCNCC(O)COc2ccccc2)cc1OC CHEMBL287452 O=C(Nc1cccnc1)N1CCc2ccc(C(F)(F)F)cc21 CHEMBL288108 O=C1NC(CCc2ccccc2)C(O)C(Cc2ccccc2)N1Cc1ccccc1 CHEMBL288239 c1cc2c(cc1)N(C1CCN(C(c3ccc4oc(CNC(Cn5ccc(N6CCOCC6)nc5=O)=O)cc4c3)=O)CC1)C(=O)OC2 CHEMBL286895 COC(C)(C)CCCC(CC=CC(C)=CC(=O)OC(C)C)C CHEMBL291057 CC(C)n1nc(C(=O)NC2CCN(CCCc3ccccc3)CC2)c2ccccc12 CHEMBL293291 Oc1nc2cc(Cl)cnc2c(O)c1-c1ccccc1 CHEMBL295084 CC(C)n1nc(C(=O)NC2CCN(CCCCc3ccccc3)CC2)c2c1cccc2 CHEMBL293070 N=C(N)c1cccc(CC(NS(NCc2c3c(cccc3)ccc2)(=O)=O)C(N2CCCC(C(O)=O)C2)=O)c1 CHEMBL294201 c1ccc(C(NCCN2CCC(NC(c3nn(C(C)C)c4ccccc43)=O)CC2)=O)cc1 CHEMBL294484 O=C(Nc1cccnc1)N1CCc2cc(Cl)c(C(F)(F)F)cc21 CHEMBL296189 COC1C(C)(C)OC(Oc2c(C)c3oc(=O)c(NC(c4ccccc4)=O)c(O)c3cc2)C(O)C1OC(c1[nH]c(C)cc1)=O CHEMBL295423 Cc1cc(CC(N)=O)cc(-c2c(O)nc3c(c2OCCC2NCCCC2)cc([N+]([O-])=O)c(Cl)c3)c1 CHEMBL295556 CC(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N(CCO)C1=O CHEMBL294229 Cc1cc(CC#N)cc(-c2c(O)nc3c(c2OCCC2NCCCC2)cc([N+](=O)[O-])c(Cl)c3)c1 CHEMBL298278 COc1ccc(C(=O)Nc2c(F)cccc2F)cc1OC CHEMBL297333 CC(=O)NC(CC(C)C)C(N(CCc1c[nH]c2c1cccc2)CC(NC=Cc1c[nH]c2c1cccc2)=O)=O CHEMBL297212 OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F CHEMBL297971 CSc1c(=O)cc2c(cc1)-c1c(cc(O)c(O)c1O)CCC2NC(=O)c1cccc([N+]([O-])=O)c1 CHEMBL300544 Cc1c2nc(Cc3cccnc3)[nH]c2c(O)cc1 CHEMBL302982 CC(O)C1C(=O)N2C1SC(COC(c1cc3c4ccccc4ccc3cc1)=O)=C2C(O)=O CHEMBL304088 CC(O)C1C(=O)N2C1SC(COC(c1cc3c(cccc3)cc1)=O)=C2C(O)=O CHEMBL304837 Oc1nc(-c2ccc(F)cc2)c(CCN2CCN(c3cc(Cl)c(Cl)c(Cl)c3)CC2)o1 CHEMBL303467 CN(CC1CCC(c2nc(-c3cc(C(F)(F)F)ccc3)c[nH]2)CC1)S(c1ccccc1)(=O)=O CHEMBL305821 CCOC(O)=C1C(=O)C2CCCN(C1)C2 CHEMBL306462 CCOC(O)=C1C(=O)C2CCC(CN(C)C)N(C1)C2 CHEMBL308924 O=C(NC1CCN(Cc2ccccc2)CC1)Cc1ccc(F)cc1 CHEMBL310499 COc1cccc(F)c1-c1ccc(C(CC(O)=O)NC(C2(C)N(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CCC2)=O)cc1 CHEMBL309249 CNC(=O)CCn1ccc(=O)c(O)c1C CHEMBL309473 Cc1cccc(Br)c1C(NC(Cc1ccc(NC(c2c(Cl)cccc2Cl)=O)cc1)C(O)=O)=O CHEMBL309222 C=CCC1C(=O)N(C(C)=O)C2CCN(C(OCc3ccccc3)=O)C12 CHEMBL309322 COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6cccc7c(F)cccc67)CC5)CC4)OCCO3)cc2)cc1 CHEMBL309720 COc1ccc(C2=NN(C3CCCCCC3)C(=O)C3CC=CCC23)cc1O CHEMBL312185 COc1cc(F)c(-c2ccc(C(CC(O)=O)NC(C3(C)N(S(c4cc(Cl)cc(Cl)c4)(=O)=O)CCC3)=O)cc2)c(OC)c1 CHEMBL310812 c1ccc(C2(c3ccccc3)CC(=O)N(CCCN3C(C)CCCC3C)C2=O)cc1 CHEMBL313859 COc1ccc(C2=NN(C3CCCCCC3)C(=O)C3CC=CCC23)cc1OC CHEMBL314782 CCC(=O)OCCN(Cc1ccccc1)N=Nc1cc(-c2c(N)nc(N)nc2CC)ccc1Cl CHEMBL314387 NC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1ccc(Cl)cc1 CHEMBL314618 C=CCC1C(=O)N(CCCCCC)C2CCN(C(=O)OCc3ccccc3)C12 CHEMBL314644 NS(=O)(=O)c1cc2ccc(O)cc2s1 CHEMBL314803 COC(Cc1ccccc1)C(C)C=C(C)C=CC(NC(C)=O)C(C)C(N1C(C(O)=O)CCC1)=O CHEMBL316507 CN(C)CCCON=C(c1ccn2c1CSC2c1cnccc1)c1cn(C(=O)N(C)C)c2cc(-c3ccc(F)cc3)ccc21 CHEMBL316911 COC(c1cccc(NC(c2cnc3c(n2)C(C)(C)CCC3(C)C)=O)c1)=O CHEMBL317227 CC(C)c1[n+](CC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C(C)C)cc(-c2ccccc2)c1.[O-][Cl+3]([O-])([O-])[O-] CHEMBL319090 CCn1nc(-c2sccc2)n(C)c1=O CHEMBL319953 c1cc2ccn(C(CCCOc3cc4c(cc3)N=C3NC(=O)CN3C4)=O)c2cc1 CHEMBL322946 CCNC(C(CCCCCCOc1ccc(-c2ccccc2)cc1)=O)=O CHEMBL321253 N=C(N)c1ccc2cc(C(=O)Cc3ccccc3)ccc2c1 CHEMBL321666 CSc1cc(-c2ccc(C)cc2)c(C(=O)O)s1 CHEMBL322164 N#Cc1ccc(-c2ccc(C(=O)O)cc2)cc1 CHEMBL323182 C[n+]1c(-c2ccc(C=NNC(N)=[NH2+])cc2)cn2ccsc21 CHEMBL322008 COc1c(CN=C(S)N2C(C(=O)N(Cc3ccccc3)Cc3ccccc3)CCC2)cccc1 CHEMBL322729 C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)Cc6cnoc6C(C)(C)C5CCC43C)C21 CHEMBL322620 Nc1ncnc2n(C3COC(COP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)C3)nnc12 CHEMBL324373 O=C(NO)C1COC(c2cc3cc(F)ccc3[nH]2)=N1 CHEMBL324440 CC(C)(C)OC(=O)N1CC2CC1CN2c1ccc2nc(O)c3ccccc3c2n1 CHEMBL323384 CC(C)OC(=O)CN(c1cc(C(=N)N)ccc1)S(CCc1ccc(-c2c(S(N)(=O)=O)cccc2)cc1)(=O)=O CHEMBL323381 COc1c(CN=C(S)N2C(C(=O)NC(c3ccccc3)c3ccccc3)CCC2)cccc1 CHEMBL326858 COC(=O)CN(c1cc(C(=N)N)ccc1)S(CCc1ccc(-c2c(S(N)(=O)=O)cccc2)cc1)(=O)=O CHEMBL325101 CC(=O)OC(COP(=O)(OCc1ccccc1)OCc1ccccc1)C[S+]([O-])CC(OCc1ccccc1)=O CHEMBL325269 CC1CN(c2c(F)cc3c(=O)c(C(O)=O)cn(C4CC4)c3c2F)CCN1O CHEMBL327326 CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC1C(=O)NC(CO)C(=O)N2CCCC2C(=O)NC(C(O)=O)CSSC1 CHEMBL326539 COc1cc(C(NC2C(O)C(COC(=O)c3c(C(O)=O)cccc3)OC2n2cnc3c(NCc4ccccc4)ncnc23)=O)ccc1 CHEMBL326614 CC1CN(c2c(F)cc3c(=O)c(C(O)=O)cn(C4CC4)c3c2F)CC(C)N1O CHEMBL327193 CC(=NN=C(S)N1CCCCCC1)c1ccc(C)nn1 CHEMBL332020 Nc1nc2ncn(CC(O)CNC(=O)c3ccc(S(F)(=O)=O)cc3)c2c(O)n1 CHEMBL331711 NCC1C(O)CC(N)C(OC2C(O)C(OC3OC(CN)C(O)C(O)C3O)C(N)CC2N)C1 CHEMBL333529 CN1c2c(cccc2)N=C(c2ccc(C(=O)O)cc2)c2cc(C(C)(C)C)ccc21 CHEMBL334643 CC(=O)NC(Cc1ccc(OP(O)(O)=O)cc1)C(=O)NC(CCC(N)=O)c1onc(Cc2ccc(Cl)cc2)n1 CHEMBL336978 O=C1c2ccccc2-c2nnc(Cc3ccccc3)cc21 CHEMBL338035 CN(C)OCc1n2c(nn1)CN=C(c1ccccc1)c1cc(Cl)ccc1-2 CHEMBL337418 CCCCCCOc1ccc(C(=O)NC2C(C)(C)CCC2)cc1 CHEMBL340222 Cc1nnc2c(c1)C(=O)c1c-2cccc1 CHEMBL341071 O=C1OC2(CN1CCc1ccccc1)CCN(CCc1c[nH]c3ccc(F)cc13)CC2 CHEMBL341008 Fc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 CHEMBL341202 CC1OC(OC2C(O)C(OC3CC(CN)C(O)CC3N)C(N)CC2N)C(O)C(O)C1O CHEMBL339199 CC1CCC(CN2C3=NCC(C4CCCCC4)N3CC2C2CCCCC2)CC1 CHEMBL341524 CN1CC2(OC1=O)CCN(CCc1c[nH]c3ccc(F)cc13)CC2 CHEMBL340548 CC(=O)NC(Cc1ccc(OP(O)(O)=O)cc1)C(=O)NC(CCC(N)=O)c1onc(Cc2c(Cl)cc(Cl)cc2)n1 CHEMBL341314 CC1(C)Oc2c(cc(C(=O)c3ccccc3)cc2)C(NC(=O)c2ccc(F)cc2)C1O CHEMBL343334 COc1cc2c(c(N)nc(N3CCN(Cc4ccccc4)CC3)n2)cc1OC CHEMBL342671 CN(CCc1ccc(Br)cc1)CCN1CCCC1 CHEMBL346153 COc1cc(C(=O)NC2C(O)C(CO)OC2n2cnc3c(NCc4ccccc4)ncnc23)ccc1 CHEMBL345010 Clc1ccc(N2CCN(CCc3cc4ccc[nH]c-4n3)CC2)cc1 CHEMBL347155 [N-]=[N+]=NC1CC(n2cc(C=CBr)c(=O)[nH]c2=O)OC1CO CHEMBL347685 C=CCN(c1ccncc1)n1ccc2ccccc12 CHEMBL347336 Cc1n(Cc2ccccc2)c2cccc(OCC(O)=O)c2c1C(C(N)=O)=O CHEMBL346196 CNC(=O)C=C(c1ccccc1)c1cn2c(nc(N)c2-c2ccccc2)cc1 CHEMBL346260 CC(C)c1c(O)ccc(Oc2c(Cl)cc(NC(C(O)=O)=O)cc2Cl)c1 CHEMBL348983 CCCCCNC(=O)C(Cc1ccc(OC(C(O)=O)C(O)=O)cc1)NC(=O)C(CC(O)=O)NC(OCc1ccccc1)=O CHEMBL348321 COc1ccccc1OCC1N(C(=O)C[S+](C)[O-])CC[S+]1[O-] CHEMBL348206 CN(O)C(=O)C(=Cc1cc2c(cc1)cccc2)c1ccccc1 CHEMBL351785 COc1cc(C(N)(C)C(O)=O)ccc1P(O)(O)=O CHEMBL353572 Cc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-] CHEMBL352535 CCN1C(Nc2cc(C)c(-c3ccccc3O)nn2)CCC1 CHEMBL352994 Cc1cn(C2CC(n3ccnc3)C(CO)O2)c(=O)[nH]c1=O CHEMBL354590 COc1cc2ncc(C(N)=O)c(Nc3c(Cl)cc(Cl)cc3)c2cc1OC CHEMBL355505 c1ccc(S(c2cn(CCN(C)C)c3ccc(F)cc23)(=O)=O)cc1 CHEMBL360642 c1cnc(CSc2nc3c(o2)cccc3)cc1 CHEMBL357782 CC1=CC(C)CC(C)OC(=O)CC(c2ccc(O)cc2)NC(=O)C(Cc2c(Br)[nH]c3ccccc32)N(C)C(=O)C(C)NC(=O)C(C)C1 CHEMBL359935 N#CC(=C1Nc2ccccc2S1)c1nc(NCCc2ccc(Br)cc2)ncc1 CHEMBL361265 c1ccc(CCNc2c3c(nc(-c4ccc(N5CCOCC5)nc4)cn3)ncn2)cc1 CHEMBL359631 CNC(OCc1c2c(n3c1C(OC(C)=O)CC3)C(=O)C=C(N1CCCC1)C2=O)=O CHEMBL355780 CCSC1(SCC)CC(C(O)=O)N(C(C(C)CS)=O)C1 CHEMBL355673 Nc1nc2ccc(C(=O)c3c(Cl)cccc3Cl)cn2c1C(=O)c1c(F)cc(C(O)=O)cc1F CHEMBL364631 N=C(S)CCCCCCn1nc(-c2ccccc2)ccc1=O CHEMBL366457 c1[nH]c2ccccc2c1CCNc1c2c(nc(-c3ccc(N4CCOCC4)nc3)cn2)ncn1 CHEMBL369112 CCCN(c1n2nc(C)c(-c3ncccc3C)c2nc(C)c1)CCC CHEMBL362437 N#CC(=C1Nc2c(cccc2)S1)c1nc(NCCc2ccccc2)ncc1 CHEMBL370950 N=C(N)COc1ccc(Cl)cc1-c1c(CCO)c(O)nc2ccc(C(F)(F)F)cc21 CHEMBL370958 N=C(N)NCCCC(NC(Cc1c[nH]c2ccccc12)=O)C(N1CC(Cc2ccccc2)CC1C(NCCCc1ccccc1)=O)=O CHEMBL371366 N=C(N)NCCCC(NC(Cc1c[nH]c2ccccc12)=O)C(N1CC(Cc2ccccc2)CC1C(=O)NCc1ccccc1)=O CHEMBL364519 Fc1cccc(-c2c(F)ncc(C3CC4NC3CC4)c2)c1 CHEMBL362415 c1ccc(Oc2cc(C(N3C(C(Nc4cnc(Cl)cc4)=O)Cc4c(cccc4)C3)=O)ccc2)cc1 CHEMBL366200 O=CNc1cc(C(O)CNCCc2ccc(OCCCc3ccccc3)cc2)ccc1O CHEMBL363329 COc1cc2c(cc1OC)C(C(C)(C)C)N(C(CC(N)C(=O)N1CCCC1C#N)=O)CC2 CHEMBL373148 CCC1Cc2c(C)nc3ncnn3c2N1C(C)C CHEMBL368519 c1ccc(C2(c3ccccc3)CC(=O)N(CC#CCN(C(C)C)C(C)C)C2=O)cc1 CHEMBL368792 c1ccc(Oc2cc(C(N3C(C(Nc4cnccc4)=O)Cc4c(cccc4)C3)=O)ccc2)cc1 CHEMBL370291 CC(C)CC1C(=O)N(C)C(Cc2ccccc2)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N1 CHEMBL375728 OCCN1CCN(C2CC(c3cc(Cl)c(Cl)cc3)c3ccccc32)CC1 CHEMBL368137 N#CCOc1ccc(Cl)cc1-c1c(CCO)c(O)nc2ccc(C(F)(F)F)cc21 CHEMBL373121 Nc1sc2cnccc2c1C(=O)c1ccccc1 CHEMBL374696 CCCCCCCCCCCCCCCCCCOCC(OCC1OC(O)C(O)C(O)C1O)COP(=O)([O-])OCC[N+](C)(C)C CHEMBL371930 O=C(Nc1sc(-c2ccccc2)nc1-c1ccccc1)c1ccc(C(F)(F)F)cc1 CHEMBL375852 O=c1c2ccc(-c3ccc(Cl)cc3)cc2cnn1-c1ccc(N2CCC(NN3CCOCC3)C2)nc1 CHEMBL377042 COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1OCCO CHEMBL371487 COC(C(C(C)C)NC(C(CC(C)C)NC(N(CC(C)C)CC(O)C(Cc1ccccc1)NC(OC(C)(C)C)=O)=O)=O)=O CHEMBL375385 Cn1cnc(S(N(CC2CCN(C(=O)OC(C)(C)C)CC2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)(=O)=O)c1 CHEMBL370298 CC(=O)NC(C1CCCCC1)C(=O)NC(C(C)C)C(=O)C1C(C(CC2(C(O)=O)CC2)=O)CC(Oc2ccnc3ccccc32)C1 CHEMBL372927 CNC(=O)C(Oc1cc(C)ccc1)c1csnn1 CHEMBL376730 Cc1n(-c2ccc(F)cc2)c(-c2c(C)cccc2)cc1CN1CCN(C)CC1 CHEMBL377879 Cc1ccc(S(n2c3ccc(Cl)cc3c3ccc(C(C)C(O)=O)cc23)(=O)=O)cc1 CHEMBL376067 NCCCCC(C(N)=O)NC(=O)C(NC(C(C)NC(C(CO)NC(C(CCCCN)NC(=O)C(NC(C(C)NC(CNC(C(C(C)O)NC(C1N(C(CNC(CNC(C(N)Cc2ccccc2)=O)=O)=O)Cc2ccccc2C1)=O)=O)=O)=O)CCCN=C(N)N)=O)=O)=O)CCCN=C(N)N CHEMBL375134 CC(C)(C)NC(C(=CNc1ccc(Cl)cc1)C(c1c(Cl)cccc1)=O)=O CHEMBL388638 COc1cccc(CCNC(=O)c2c(NC3CCCCC3)nc(C#N)nc2)c1 CHEMBL385632 Cc1sc(NCc2ccccc2)cc(=O)c1 CHEMBL384668 CCc1n(C)c(C(=O)O)c(-c2ccc(-c3c(Cl)cccc3)cc2)c1C#N CHEMBL384402 O=C(Nc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1 CHEMBL383200 N#CC1(c2cc(F)ccc2)CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1 CHEMBL388030 CCCC1NC(=O)C(C(C)C)NC(=O)C(Cc2cccc3c2cccc3)NCCOc2c(cccc2)CCCNC1=O CHEMBL385087 CCOC(CCCOC(C12C(C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1)CC(C)(C)CC2)=O)=O CHEMBL379817 Cn1c2scc(-c3ccccc3)c2c(O)c(C#N)c1=O CHEMBL395255 c1ccc(C2=CN3C(C2)C(=O)Nc2c(cccc2)C3=O)cc1 CHEMBL389782 CCCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)C2CC=C(C)CC32)CCC1 CHEMBL390404 COc1c2oc(-c3ccccc3)cc2c(CN2CCc3cc(OC)c(OC)cc3C2)cc1 CHEMBL392992 CCCCC(NC(C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(C(CO)NC(CCCc1nnn(CCCCCCOC(CCC(O)C(C)CCC(O)C(C)CCC(O)C(C)C)C(C)CCC(O)C(C)CCC(O)C(C)C)c1)=O)=O)=O)C(NC(CCC(O)=O)C(NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(NC(CCCNC(=N)N)C(NC(Cc1c2ccccc2[nH]c1)C(NCC(=O)NC(C(N1C(C(=O)NC(C(O)=O)C(C)C)CCC1)=O)CCCCN)=O)=O)=O)=O)=O CHEMBL389469 Clc1c(C(Nc2ccccc2)=O)n[nH]c1NC(c1c(Cl)cccc1)=O CHEMBL395055 CC(C)CC(C(=O)NC(C(C(O)=O)=O)CC(F)F)NC(C1(Cc2ccsc2C(O)=O)Cc2ccccc2N1)=O CHEMBL390344 c1ccc2c(c1)cccc2C1=CN2C(C1)C(=O)Nc1c(cccc1)C2=O CHEMBL390865 Cc1ccc(C(=O)c2c(N)sc3cnccc32)cc1 CHEMBL387204 CN1CCCC1c1ccc[n+](CCCC#Cc2cccc(C#CCCC[n+]3cccc(C4N(C)CCC4)c3)c2)c1 CHEMBL391220 COc1cc(N2CC(=O)N(c3ccc(-c4ccccc4)cc3)C2=O)ccc1OCCN1CCCC1 CHEMBL394310 COC(=O)COc1ccc(-n2cnc(-c3ccccc3)c2-c2ccccc2)cc1 CHEMBL401425 CCC1(CC)OC(NC(C)c2ccccc2)=NC1=O CHEMBL395903 Cc1cccc(CNc2c3ccc(NC(CCN4CCC(C)CC4)=O)cc3nc3cc(NC(CCN4CCC(C)CC4)=O)ccc23)c1 CHEMBL396113 COCCNc1ncc(C(=O)Nc2cccc3cc(C(=O)Nc4c(OC)c(NS(C)(=O)=O)cc(C(C)(C)C)c4)sc32)cc1 CHEMBL398219 CC(C(O)=O)c1ccc(NS(C(F)(F)F)(=O)=O)cc1 CHEMBL397738 CCOc1ccccc1-c1ccc(-c2nc3cc(C)ccc3c(NC(C(=O)O)C)c2C#N)cc1 CHEMBL397774 C=CC1CC1(NC(=O)C1CC(n2cc(-c3ccc(-c4ccccc4)cc3)nn2)CN1C(C(NC(OC1CCCC1)=O)C(C)(C)C)=O)C(O)=O CHEMBL402652 Cc1ccc(NP(=O)(Oc2ccccc2)Oc2ccccc2)cc1 CHEMBL394458 CCC1CCCC(C2(Cc3ncco3)CC2)N1S(c1ccc(Cl)cc1)(=O)=O CHEMBL403999 O=C(NCc1ccccc1)C1NCc2sc3c(c2C1)cccc3 CHEMBL409261 c1ccc(-c2cc(NCc3cnccc3)n3nccc3n2)cc1 CHEMBL401111 Clc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 CHEMBL404570 COC(C1(Cc2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1C(NO)=O)=O CHEMBL410462 COc1cc(OC)c(C(=O)C=Cc2ccc3c(c2)OCO3)c(OC)c1 CHEMBL404603 c1ccc(CN2CN(c3ccccc3)CC2)cc1 CHEMBL408396 Nc1nccc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)n1 CHEMBL404273 CC(C)(c1ccc(C#N)cn1)C(NC1C2CC3(C(N)=O)CC(C2)CC1C3)=O CHEMBL403215 Nc1c2c(nc3c(C(=O)NC4CCCCC4)cccc13)cccc2 CHEMBL416310 Nc1nccc(-c2cc3c(noc3-c3ccc(Cl)cc3)cc2)n1 CHEMBL409038 Clc1ccc(N2CN(Cc3ccccc3)CC2)cc1 CHEMBL406003 CC(C)(F)C1COc2c(F)cc(F)cc2C1C#Cc1ccccc1 CHEMBL408907 O=C1N(Cc2ccccc2)C(Cc2ccc3c(c2)OCCO3)C(O)C(O)C(Cc2ccc3c(c2)OCCO3)N1Cc1ccccc1 CHEMBL407310 CC1(C)C2CC1C1(C)OB(C(NC(C3CCCN3C(c3c(Oc4ccccc4)cccc3)=O)=O)CCCCN)OC1C2 CHEMBL409689 COc1cc(O)c(C(=O)C=Cc2ccc3c(c2)OCO3)c(OC)c1 CHEMBL407578 Cc1cccc(C(O)CNC(C2CCN(C(=O)Cn3c(=O)sc4ccc(Cl)cc34)CC2)=O)n1 CHEMBL418546 COC(=O)c1ccc(CNCC(O)COc2c(C)cccc2)cc1 CHEMBL418770 N#Cc1cnc2sc(-c3ccccc3)cc2c1Nc1cccc2[nH]ccc12 CHEMBL409274 CC(O)C(C(N)=O)NC(C(Cc1ccccc1)NC(CNC(CNC(C(N)Cc1ccccc1)=O)=O)=O)=O CHEMBL417543 CCOC1n2c(cc3c(c2=O)COC(=O)C3(O)CC)-c2nc3c(c(O)ccc3)c(CC)c21 CHEMBL413277 C[n+]1ccc2sc(SC3=C(C([O-])=O)N4C(=O)C(NC(C(=NOCCF)c5csc(N)n5)=O)C4CC3)nc2c1 CHEMBL415027 COC(CC(NC(CC1ON=C(c2ccc(C(=N)N)cc2)C1)=O)CN1CCCC1)=O CHEMBL416872 COC(=O)c1cc(C(OC)=O)cc(NC(=O)c2cnc3c(n2)C(C)(C)CCC3(C)C)c1 CHEMBL420651 CN1S(=O)(=O)c2cccnc2Nc2ncccc21 CHEMBL422760 CC(C)(CC(=O)O)Cc1nc2cc(Cl)ccc2n1Cc1ccc(Cl)cc1 CHEMBL417820 C=C1CCC2C3(CCN(CC4CCC4)C2Cc2ccc(O)cc23)C1 CHEMBL418415 CC(N(Cc1ccc([N+]([O-])=O)cc1)C(Nc1c(F)cc(F)cc1)=O)C(NO)=O CHEMBL421951 Cc1c(N2CCC(NC3CC3)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c21 CHEMBL424455 CC(OC1C=C2c3cc4c(c(O)c3C(=O)NC2C(OC(C)=O)C1OC(C)=O)OCO4)=O CHEMBL425111 O=C(NCCCCN1CC2CCc3c(cccc3)N2CC1)c1ccc(-c2ccccc2)cc1 CHEMBL426425 COc1cc(N2C(=O)CN(c3ccc(-c4ccccc4)cc3)C2=O)ccc1OCCN1CCCC1 CHEMBL429293 COc1c(CCN=C(N)Nc2nc(-c3nc(CNC(=O)C)ccc3)cs2)cccc1 CHEMBL433240 CSc1n(-c2ccccc2)c(C2CC(S)CN2S(c2ccc(C)cc2)(=O)=O)nn1 CHEMBL431355 CCOC(=O)c1cc2n(n1)c(=O)n(CC)c1c2cccc1 CHEMBL431051 CCN1c2c(cccn2)N(C)S(=O)(=O)c2cccnc21 CHEMBL430920 CC(C)C(O)CCC(C)C(O)CCC(C)C(OCCCCCCn1nnc(CCCC(NC(Cc2cnc[nH]2)C(NC(Cc2ccccc2)C(NC(CCCNC(N)=N)C(NC(Cc2c[nH]c3c2cccc3)C(N)=O)=O)=O)=O)=O)c1)CCC(O)C(C)CCC(O)C(C)CCC(C(C)C)OCCCCCCn1nnc(CCCC(NC(Cc2cnc[nH]2)C(NC(Cc2ccccc2)C(NC(CCCNC(N)=N)C(NC(Cc2c[nH]c3c2cccc3)C(N)=O)=O)=O)=O)=O)c1 CHEMBL427795 CSc1nc(-c2ccc(F)cc2)c(-c2cc(NC(=O)C)ncc2)n1CCOCCO CHEMBL427104 CN(CCc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 CHEMBL429764 CCOC(CCC(Nc1cc2cccc3c2c(c1)C(=O)N(CCN(C)C)C3=O)=O)=O CHEMBL430191 N#Cc1c(-c2ccccc2)nc(NC(=O)c2ccc(Cl)cc2)nc1-c1ccccc1 CHEMBL430230 CCCCN(CCCNc1nc(NC23CC4CC(C2)CC(C3)C4)nc(N(CC2CC2)CCC)n1)CCCC CHEMBL439227 c1ccc(CNC(=O)C2N(S(Cc3ccccc3)(=O)=O)CCCC2)cc1 CHEMBL441421 CCCCCCCCCCCCCCOC(OC(CC([O-])=O)C[N+]12CCC(CC1)CC2)=O CHEMBL431780 CC(=NN=C(S)N1CCCCC1)c1ccc(C)nn1 CHEMBL440331 CN1CCCC1c1ccc[n+](CCCC#Cc2cc(C#CCCC[n+]3cccc(C4CCCN4C)c3)cc(C#CCCC[n+]3cccc(C4N(C)CCC4)c3)c2)c1 CHEMBL437574 CCCC(=C1SC(=S)N(C(C(O)=O)Cc2ccccc2)C1=O)c1ccccc1 CHEMBL437577 CC1(C)C2CC1C1(C)OB(C(NC(C3N(C(c4cc(Oc5ccccc5)ccc4)=O)CCC3)=O)CCCCN)OC1C2 CHEMBL432591 O=C(O)CNCC(O)COc1ccccc1 CHEMBL1204861 Cc1cc(C)cc(C(N(C)C(Cc2ccc(-c3ccno3)cc2)C(NC(Cc2c[nH]c3ccccc23)C(O)=O)=O)=O)c1 CHEMBL433106 CCOC(=O)c1cc2n(n1)c(=O)n(C)c1c2cccc1 CHEMBL440889 COc1cc2ncc(C(N)=O)c(Nc3ccccc3Cl)c2cc1OC CHEMBL450208 COC(=O)CCc1cc(CC=C(C)C)c(O)cc1 CHEMBL444505 CNC(=N)SCCCN1C(=O)C2=C(N3C(Cc4c3cccc4)c3cccc4ccn2c34)C1=O CHEMBL447317 CC1CC2C(C)(CC(c3ccc(-c4cccnn4)cc3)C3=C4C(=CC(=O)CC4)CCC23)C1C(=O)C1CC1 CHEMBL438593 O=C(O)c1c(O)cc(-n2cccc2)cc1 CHEMBL438909 CC#CCOc1ccc(S(NC(C(O)=O)Cc2cn(Cc3c(-c4ccccc4)cccc3)c3c2cccc3)(=O)=O)cc1 CHEMBL452642 CN(C)Cc1ccccc1Oc1cc(Cl)c(Cl)cc1 CHEMBL443922 N#Cc1cnc2sc(-c3ccccc3)cc2c1Nc1cc2[nH]ccc2cc1 CHEMBL439413 COc1ccc(CC2NC(=O)C(CC(O)=O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(CC(N)=O)NC(=O)C(NC(C)=O)CSSCC(C(N)=O)NC(=O)C(C)NC2=O)cc1 CHEMBL438192 C=C1C(O)C(O)C(O)C(O)C1O CHEMBL441229 COc1c(OC)c(Br)cc(C2c3c(c(C)c(N)cc3)OC(N)=C2C#N)c1 CHEMBL439679 CCCCCCCCOC(=O)C=Cc1cc(O)c(O)cc1 CHEMBL450591 Cc1c(C(=O)c2cn(CC3N(C)CCCC3)c3ccccc23)c2c(cccc2)cc1 CHEMBL445392 CC(C)C(N)C(Nc1cc(Cc2ccc(O)cc2)cc(C(N2C(C(NCc3ccccc3CC(O)=O)=O)CCC2)=O)c1)=O CHEMBL447726 COc1ccc2n(C(c3ccc(Cl)cc3)=O)c(C)c(CCN(O)C(N)=O)c2c1 CHEMBL445386 COC1=C(O)C(C(CO)O)OC1=O CHEMBL452673 CC(n1cnc2c(c1=O)cc(Br)cc2)C(O)(Cn1cncn1)c1c(F)cc(F)cc1 CHEMBL446402 Cc1ncc(-c2nc(Nc3ccc(C(=O)N(C)C)c(F)c3)ncc2F)n1C(C)C CHEMBL454648 Clc1ccc(C#Cc2cncnc2)cc1 CHEMBL447883 CCC(C)C(NC(=O)C(NC(C(CCC(O)=O)NC(=O)C(NC(=O)C(NC(C(CC(O)=O)NC(C(CC(C)C)NC(C(Cc1ccccc1)NC(CN)=O)=O)=O)=O)C(C)CC)C(C)CC)=O)CCCCN)C(NC(C)C(NC(CCCCN)C(NC(CO)C(NC(Cc1c[nH]c2c1cccc2)C(O)=O)=O)=O)=O)=O CHEMBL1240742 N#Cc1ccc(COc2ccc3cc(S(NC(CCC(O)=O)C(O)=O)(=O)=O)ccc3c2)cc1 CHEMBL458966 CCCCC(N)C(Nc1cc(Cc2ccc(O)cc2)cc(C(N2C(C(NCc3ccccc3CC(O)=O)=O)CCC2)=O)c1)=O CHEMBL448920 Cn1c2cc(Cl)ccc2nc1C(N)=O CHEMBL452117 COc1c(CNC2CCC(O)CC2)cc2c(c1)-c1n[nH]c(-c3ccc(C#N)cc3)c1C2 CHEMBL445410 CC(C)C1NC(=O)C(NC(C(N)C)=O)CSCc2cc3cc(c2)CSCC(C(NCC(N)=O)=O)NC(=O)C(C(O)C)NC(=O)C(C(C)C)NC(=O)C(Cc2c[nH]c4ccccc24)NC(=O)C(CC(N)=O)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CSC3)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CC(N)=O)NC(=O)C(Cc2cnc[nH]2)NC1=O CHEMBL1240606 N#Cc1ccc(COc2ccc3c(c2)cc(S(NC(CCC(O)=O)C(O)=O)(=O)=O)cc3)cc1 CHEMBL458803 c1ccc(C2SCC(=O)N2n2c(CSc3oc(-c4ccncc4)nn3)nc3c(cc(Br)cc3)c2=O)cc1 CHEMBL463629 CNc1c2cc(Cl)ccc2nc(N2CCC3(CCN(C)CC3)CC2)n1 CHEMBL461535 CNc1c2cc(Cl)ccc2nc(NCCC2CCN(C)C2)n1 CHEMBL462417 CCC(C)C(NC(=O)C(NC(C(CCCCN)NC(=O)C(NC(=O)C(NC(C(CC(O)=O)NC(C(Cc1ccccc1)NC(C(CC(C)C)NC(CN)=O)=O)=O)=O)C(C)CC)C(C)CC)=O)CCCCN)C(NC(C)C(NC(CCC(O)=O)C(NC(CO)C(NC(Cc1c[nH]c2c1cccc2)C(O)=O)=O)=O)=O)=O CHEMBL1240736 n1ccc(-c2oc(SCc3n(N4C(c5ccc(O)cc5)SCC4=O)c(=O)c4cc(Br)ccc4n3)nn2)cc1 CHEMBL459694 CC1=C(C=CC(=O)C=Cc2ccc([N+]([O-])=O)cc2)C(C)(C)CCC1O CHEMBL463786 CNC(=O)c1ccc(Nc2nc(-c3cnc(C)n3C(C)C)c(F)cn2)cc1F CHEMBL455651 CC(=O)Oc1c(C(O)=O)cc(-c2c(F)cc(F)cc2)cc1 CHEMBL456467 COC(c1ccc(NC(C(Cl)Cl)=O)cc1)=O CHEMBL1241066 CCS(c1ccc(Nc2ncnc(N3CCC(c4onc(C(C)C)n4)CC3)c2[N+]([O-])=O)cc1)(=O)=O CHEMBL459873 CC1=C(C=CC(=O)C=Cc2cccc([N+]([O-])=O)c2)C(C)(C)CCC1O CHEMBL456839 OCc1cc2cc(-c3ccccc3)[nH]c2cc1 CHEMBL466757 CC(CCc1ccc(OCCOc2ccc(CC(N(C)CCc3ccccc3)=O)cc2)cc1)C(O)=O CHEMBL465127 Fc1c2c(ccc1)C(=O)C(=O)N2Cc1c(F)cccc1 CHEMBL467683 Fc1cccc2c1N(Cc1c(F)cccc1F)C(=O)C2=O CHEMBL466859 CN(CCc1ccccc1)C(Cc1ccc(OCCOc2ccc(CCCC(O)=O)cc2)cc1)=O CHEMBL464298 CC(=O)C1=C(O)C=C2Oc3c4c(cc(O)c3C2(C)C1=O)OC1(NC4=O)CCCC1 CHEMBL475018 CC1(C)OC2C(Cn3cc(COC(CCl)=O)nn3)OC(n3ccc(=O)[nH]c3=O)C2O1 CHEMBL471239 c1ccc(OCC(=O)OCc2cn(CC3OC(n4ccc(=O)[nH]c4=O)C4C3OC(C)(C)O4)nn2)cc1 CHEMBL472280 COc1ccc(N2NC3=CCC(OC)OC3(c3ccccc3)CCC2=O)cc1 CHEMBL1254396 c1cc2ccc(CC3NCCc4c3cc(O)c(O)c4)cc2cc1 CHEMBL469873 CC1(C)CC2(C)CC(=O)OC3OC(=O)C4C23C1CC4 CHEMBL469405 Fc1cc(Cl)ccc1CN1CCC(NCC2CCCCC2)CC1 CHEMBL469576 Cc1ccc(NC(=O)C2CCCCC2)cc1S(N1CCOCC1)(=O)=O CHEMBL470231 Nc1cc(C(=O)Nc2nc(-c3ccccc3)nc3n(Cc4ccccc4)nnc23)ccc1 CHEMBL469761 c1ccc2c(c1)cccc2CC1NCCc2c1cc(O)c(O)c2 CHEMBL470694 C[N+](C)(C)CCCCCCCCCCCS CHEMBL476205 c1ccc(Cn2nnc3c(NC(=O)c4cc([N+]([O-])=O)ccc4)nc(-c4ccccc4)nc23)cc1 CHEMBL470814 CSc1nc2n(CC(Cl)c3ccc(F)cc3)ncc2c(NCc2ccc(F)cc2)n1 CHEMBL475740 N=C(N1CCOCC1)c1ccc(C(Nc2ccccc2C(Nc2ncc(Cl)cc2)=O)=O)cc1 CHEMBL471039 CC(=O)OC1C(C)(C)C2C(C)(CC1)C1CC=C3C(C)(C1(C)CC2)CCC1(C)C3C(C)C(C)CC1 CHEMBL471754 Cc1c(Nc2c(C#N)cnc3sc(C=CC(=O)N4CCCC4)cc32)ccc2[nH]ccc12 CHEMBL477817 CN1CCN(c2ncn(CC(O)CCl)c2[N+](=O)[O-])CC1 CHEMBL477844 NC(=O)c1cccc(-c2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2)c1 CHEMBL483847 Cn1cc(S(C2CCC(CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)CC2)(=O)=O)nn1 CHEMBL482960 CC(=O)OC(Cc1ccoc1)C1C2(C)OCC11C(C(C)(C)CCC1)CC2 CHEMBL483020 CC12C(C(O)Cc3ccoc3)C3(CO1)C(C(C)(C)CCC3)CC2 CHEMBL483021 CCn1cc(S(N2CCC(CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)CC2)(=O)=O)nn1 CHEMBL483345 Fc1c(F)c(F)c(C(=O)C(=Cc2cc(O)c([N+]([O-])=O)cc2)SCc2ccc(Br)cc2)c(F)c1F CHEMBL1241616 COc1c(C(OCCN2CCC(NC(CCCc3ccccc3)=O)CC2)=O)cc(Cl)c(N)c1 CHEMBL489434 Cc1onc(-c2ccc(CN(C)C(CNC(c3n(Cc4ccccc4)c4ccccc4n3)=O)=O)cc2)n1 CHEMBL489192 CC#CCOc1ccc(S(NC(C(O)=O)Cc2cn(Cc3ccccc3)c3c2cccc3)(=O)=O)cc1 CHEMBL483952 O=C1COc2cc(NCc3ccc(O)cc3)ccc2N1 CHEMBL488057 c1cc2c(cc1)N1C(c3cccc4ccn(c34)C3=C1C(=O)N(CCCSC1=NCCN1)C3=O)C2 CHEMBL488270 c1ccc(Cn2c(CNc3cc(-c4ccccc4)ccc3)cnc2)cc1 CHEMBL485450 Fc1c(F)c(F)c(C(=O)C(=Cc2cc([N+]([O-])=O)c(O)cc2)SCc2ccc(Br)cc2)c(F)c1F CHEMBL1241710 CCCOc1c2c(c(-c3cc(OC)c(OC)c(OC)c3)c3cc4c(cc13)OCO4)C(=O)OC2 CHEMBL487215 CNCc1ccccc1Oc1cc(Cl)c(Cl)cc1 CHEMBL488912 c1ccc(C#Cc2cncnc2)cc1 CHEMBL486244 COc1c(C(OCCN2CCC(NC(CCCCc3ccccc3)=O)CC2)=O)cc(Cl)c(N)c1 CHEMBL491062 CCOC(C(O)C(OCc1nc2ccccc2cc1)=O)=O CHEMBL491108 O=c1cc(O)c2ccc3c(c2o1)C=CC1(O3)CCCCC1 CHEMBL496385 O=c1cc(O)c2ccc3c(c2o1)C=CC1(O3)CCCCCC1 CHEMBL496586 COc1c(OC)c(OC)cc(C(=O)c2sc(-c3c(F)cccc3)cc2)c1 CHEMBL495686 COc1ccc(CC(=O)NC(C(C)(C)C)NC(=NC#N)Nc2ccc(C)cc2)cc1OC CHEMBL493437 c1ccc(C(Nc2ccc(CN3CCCCC3)cc2)=C2C(=O)Nc3cc([N+]([O-])=O)ccc32)cc1 CHEMBL501751 CC(O)C(NC(C(CC(O)=O)NC(C(C)NC(c1c(N)cccc1)=O)=O)=O)C(=O)NC(Cc1ccccc1)C(NC(C(N)=O)Cc1cc([N+]([O-])=O)c(O)cc1)=O CHEMBL506830 Cn1c2ccc(Cl)cc2nc1C(N)=O CHEMBL500857 C=C1CC(OC)(C(O)C(=O)NC2OCOC3C(OC)C(C)(C)C(CC(OC)CO)OC23)OC(C)C1C CHEMBL499036 CCOC(C1(Cc2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1C(NO)=O)=O CHEMBL497810 CC(C)CC(N(C)C)C(NC1CNC(=O)C(Cc2ccccc2)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C)CNC(=O)C(Cc2ccccc2)N(C)C(=O)C(CC(C)C)N(C)C1=O)=O CHEMBL499186 Nc1cc2c(cc1)C(=C(Nc1ccc(CN3CCCCC3)cc1)c1ccccc1)C(=O)N2 CHEMBL497739 COc1ccc(CNc2cc3c(cc2)NC(=O)CO3)cc1 CHEMBL500279 Cc1ccc(Cn2c(CNc3cc(-c4ccccc4)ccc3)cnc2)cc1 CHEMBL498061 c1cc2c(cc1)c(C)nn1c(-c3cc(S(N4CCOCC4)(=O)=O)c(C)cc3)nnc12 CHEMBL516778 Cc1ccc(NC(C2(C)CCCCC2)=O)cc1S(N1CCOCC1)(=O)=O CHEMBL515866 CCCCOc1ccc(NC(=O)n2nc(N)c3ccccc23)cc1 CHEMBL512402 CC(=O)C1=C(O)C=C2Oc3c4c(cc(O)c3C2(C)C1=O)OC1(NC4=O)CCCCC1 CHEMBL516232 COC1C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)NC2=C3N(C(C)=O)C4(N=C3c3c(c(O)c(C)c5c3C(O)C(C)(O5)OC=C1)C2=O)CCN(CC(C)C)CC4 CHEMBL510429 CCOC(=O)COc1c2c(cc3c1C(=O)NC1C3=CC(OC(C)=O)C(OC(C)=O)C1OC(C)=O)OCO2 CHEMBL517110 Fc1cc(Cl)ccc1CN1CCC(NCC23CC4CC(C2)CC(C3)C4)CC1 CHEMBL512663 O=[N+]([O-])c1n(CC(O)CCl)cnc1N1CCOCC1 CHEMBL509997 CC1(CO)CC2(C)CC(=O)OC3OC(=O)C4C32C1CC4 CHEMBL511779 CCCC(=O)OC1CC(OC(C)=O)C2(C)C(OC(C)=O)C=CC(C)=CC3OC(=O)C4(C)OC34C(OC(C)=O)C2C1C CHEMBL510128 COc1ccc(-n2c(-c3cc(OC)c(OC)c(OC)c3)cnn2)cc1[N+](=O)[O-] CHEMBL517831 CC(=O)Oc1c(I)cc(I)cc1C(Nc1ccc(Cl)c(Cl)c1)=O CHEMBL520615 COc1c(OC2C(=O)CCC2)ccc2ccc(=O)oc21 CHEMBL519426 CCOc1c2c(c(-c3cc(OC)c(OC)c(OC)c3)c3cc4c(cc13)OCO4)C(=O)OC2 CHEMBL519736 COc1c(OCC(C)=O)ccc2c1oc(=O)c1c2cccc1 CHEMBL520061 COc1cc2c(cc1)CCC(c1ccccc1)C2CCNC(=O)C CHEMBL517811 CN1C2CCC3Oc4ccc(O)cc4C3(CC1)C2 CHEMBL517866 CN1N=C(CCc2ccc(-c3ccccc3)cc2)CCC1=O CHEMBL525182 CCC(C)(C)c1ccc(N2C(C)(C)N=C(N)N=C2N)cc1 CHEMBL527472 COc1ccccc1C(=O)NCC(C)(C)CNC1=NS(=O)(=O)c2ccccc21 CHEMBL518634 O=Cc1cccc(C2=NC(c3ccc(F)cc3)(c3ccc(F)cc3)CN2)c1 CHEMBL522539 FC(F)(F)c1cc(NC(NC2CCN(CCCCCNC(C3CC3c3ccc(Cl)c(Cl)c3)=O)C2)=O)ccc1Cl CHEMBL525875 COc1c(OC)c(OC)cc(C(=O)c2sc(-c3cccc(F)c3)cc2)c1 CHEMBL525745 CC1(C)SC2N(C(=O)C2NC(NC=Cc2cc(Br)ccc2)=O)C1C(=O)O CHEMBL1207583 CN(Cc1ccc(-c2ncccn2)cc1)C(CNC(c1nc2ccccc2n1Cc1ccccc1)=O)=O CHEMBL522789 N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)C=Cc3cccc4cc[nH]c34)CC1)CC2 CHEMBL531245 Cn1nccc1C(=O)NCCNCc1cc(-c2sc(-c3[nH]c4ccc(C(F)(F)F)cc4n3)cc2)ccc1 CHEMBL529457 CC(=O)c1cccc(C2=NC(c3ccc(F)cc3)(c3ccc(F)cc3)CN2)c1 CHEMBL523364 O=C(Nc1cccc(-c2ccc(CN3CCCC3)cc2)c1)c1cccc(Cl)c1 CHEMBL528237 COc1cc(NC(=O)NC2CCN(c3nc(Nc4ccc(F)cc4)ncc3)C2)ccc1 CHEMBL528240 COc1cc(CCc2c3c(c(O)cc2)C(=O)C2=C(O)C4(O)C(CC2C3)C(N(C)C)C(O)=C(C(N)=O)C4=O)ccc1 CHEMBL530285 Cc1cc(NCCC(=O)NCc2cccc(F)c2)nc(NCCc2ccc(F)cc2)n1 CHEMBL526053 COc1ccc(NC(=O)NC2CCN(c3c4c(ncc3)cccc4)C2)cc1 CHEMBL528945 Cc1c(C2=CCN(CCCCCC34CCCc5cccc(c53)NC4=O)CC2)c2ccccc2[nH]1 CHEMBL530669 COc1ccc(CC2N(CC(=O)NC3Cc4ccccc4C3)CCc3cc(OC)c(OC)cc32)cc1OC CHEMBL523963 Cc1cccc2c(C=CC(=O)NC3CCC(CCN4CCc5ccc(C#N)cc5CC4)CC3)c[nH]c12 CHEMBL530009 O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(c2c3c(ncc2)cccc3)C1 CHEMBL533358 FC(F)(F)S(Nc1ccc(C(C)(C)c2ccc(C(C)(C)c3ccc(NS(C(F)(F)F)(=O)=O)cc3)cc2)cc1)(=O)=O CHEMBL525768 CCC(CN(C)C)c1cc2nc(-c3ccc(F)cc3)c(-c3nc(N)ncc3)n2cc1 CHEMBL526291 CCC1NC(=O)C2CSC(=N2)C(Cc2ccccc2)N(C)C(=O)C2CCCN2C(=O)C(C(C)C)N(C)C(=O)C(Cc2ccccc2)OC(=O)C(C)C(C)NC(=O)C(C(O)C)NC(=O)C(CC(C)C)N(C)C(=O)C2CSC1=N2 CHEMBL1823870 Oc1cc2c(cc1)OC1C22CCN(CCc3ccccc3)C(CC1)C2 CHEMBL1808302 NCCCCC(NC(c1ccc(F)c(F)c1)=O)C(c1noc(Cc2ccc(OCCc3cc(Cl)c(Cl)cc3)cc2)n1)=O CHEMBL536972 FC(F)(F)c1cc(NC(N2CCCN(CCCCCNC(C3CC3c3ccc(Cl)c(Cl)c3)=O)CC2)=O)ccc1Cl CHEMBL528228 O=C(CSc1oc(-c2ccc(Cl)cc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1 CHEMBL529569 O=C(c1ccc(F)cc1)N1CC(CCN2CCC(c3ccccc3)CC2)(c2cc(Cl)c(Cl)cc2)OCC1 CHEMBL532884 NCCCCC(NC(c1cccc(F)c1)=O)C(c1noc(Cc2ccc(OCCc3cc(Cl)c(Cl)cc3)cc2)n1)=O CHEMBL535836 Cc1c(C2=CCN(CCCCC34CCCc5cccc(c53)NC4=O)CC2)c2ccccc2[nH]1 CHEMBL536228 O=C1C(N2CCN(CCO)CC2)CCc2ccccc21 CHEMBL537001 O=C(O)C1CCCN(CCON=C(c2ccccc2)c2ccccc2)C1 CHEMBL542642 CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2C(O)C(N(C)C)CC(C)O2)C(C)(O)CC(C)CN(CCCN(C(=S)NCCCc2ccccc2)CCC#N)C(C)C(O)C1(C)O CHEMBL539222 CCCCN=c1nc(-c2ccccc2)n(-c2cc(C)ccc2)s1 CHEMBL536720 CCOC(=O)OC(C)OC(C1=C(SC2CCOC2CN)C(C)C2N1C(=O)C2C(O)C)=O CHEMBL538746 Cc1cc(-n2sc(=NC3CCCC3)nc2-c2ccccc2)ccc1 CHEMBL537627 N=C(Nc1ccc(CN)cc1)c1sccc1 CHEMBL542633 CN=C(COc1c(Cl)cc(Cl)cc1)NC CHEMBL540787 COc1ccc(Nc2nccc(N3CCC(NC(=O)Nc4cccc(OC)c4)C3)n2)cc1 CHEMBL534552 CN1CCN(C2CCc3ccccc3C2=O)CC1 CHEMBL540890 CCCCCN1CCCCC(NS(c2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)(=O)=O)C1 CHEMBL534645 CCC1NC(=O)C2(C)CSC(=N2)C(Cc2ccccc2)N(C)C(=O)C2CCCN2C(=O)C(C(C)C)N(C)C(=O)C(Cc2ccccc2)OC(=O)C(C)C(C)NC(=O)C(C(O)C)NC(=O)C(CC(C)C)N(C)C(=O)C2CSC1=N2 CHEMBL1823868 CCCCCN1CCCC(NS(=O)(=O)c2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)C1 CHEMBL546070 Cc1cccc(CNc2nc(C)cc(NCCC(=O)NCc3cc(F)ccc3)n2)c1 CHEMBL547326 COc1ccc(CCNCC(O)COc2ccc(CCOCC3CCC3)cc2)cc1OC CHEMBL543957 O=C(Nc1cccc(-c2ccc(CN3CCC(O)CC3)cc2)c1)c1cccc(Cl)c1 CHEMBL547978 CC(C)(C)CNC(=NO)c1c(Oc2c(F)cccc2F)nccc1 CHEMBL1862206 O=C(O)C1CCCN(CCCON=C(c2ccccc2)c2ccccc2)C1 CHEMBL540825 CCOc1ccc(-c2occ(Cn3ccnc3C)n2)cc1 CHEMBL1862634 CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C)C3 CHEMBL547656 CC(O)C1C(=O)N2C1C(C)C(SC1CCOC1CN)=C2C(=O)OC(C)OC(OC1=CCCCC1)=O CHEMBL544968 O=C1c2ccccc2CCN1C1CN2CCC1CC2 CHEMBL539785 COc1cccc(NC(=O)Nc2c3c(nc(C)c2)cccc3)c1 CHEMBL547264 O=C(O)C1CCCN(CCOC=C(c2ccccc2)c2ccccc2)C1 CHEMBL539775 c1cc(OC(C)C)c2c(c1)c(NCCc1ccc(C(C)(C)C)cc1)ncn2 CHEMBL552449 COc1cc2cccnc2c(NC(C)CCCNC(=O)NO)c1 CHEMBL549987 Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC(O)C(Oc5cc(F)cc(F)c5)C4)cc3)nn3cccc32)n[nH]1 CHEMBL1822660 CCn1nc(-c2[nH]ccc2)[n+]([O-])c2c(=O)n(C)c(=O)nc1-2 CHEMBL550516 O=C(O)C1CCCN(CCCOC=C(c2ccccc2)c2ccccc2)C1 CHEMBL552660 Cc1[nH]nc(Nc2nc(Sc3ccc(NC(=O)CN4CC(O)C(Oc5cc(F)ccc5)C4)cc3)nn3cccc32)c1 CHEMBL1822657 Cc1ccc(C2Cc3[nH]c4ccc(F)cc4c3S2)cc1 CHEMBL554930 c1cc2c(CC(=O)Nc3ccc(S(NC(C)C)(=O)=O)cc3)n[nH]c(=O)c2cc1 CHEMBL552501 CCCCn1nc(-c2[nH]ccc2)[n+]([O-])c2c(=O)n(C)c(=O)nc1-2 CHEMBL551602 COc1ccc(-c2oc(CCC(=O)c3ccc(-c4ccccc4)cc3)nn2)cc1OC CHEMBL549802 CCCCC=C(Cl)c1c2c(c(O)cc1)C(=O)C1=C(O)C3(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)C3CC1C2 CHEMBL548518 Cn1nccc1C(=O)NCCNCc1ccc(-c2sc(-c3[nH]c4ccc(C(F)(F)F)cc4n3)cc2)cc1 CHEMBL545860 CCC1(O)c2cc3n(c(=O)c2COC1=O)Cc1c-3nc2ccc(OC)cc2c1C1CCCCC1 CHEMBL551656 C=CC1CC1(NC(=O)C1CC2OC(=O)N3Cc4cccc(c4C3)CCCCCC(F)(F)CNC(C(C)C)C(=O)N1C2)C(NS(=O)(=O)C1CC1)=O CHEMBL555272 ON=C(NCC1CCCCC1)c1cccnc1Oc1c(F)cccc1F CHEMBL1861993 CN(Cc1nc(-c2c3c(cccc3)ccc2)oc1)Cc1ccco1 CHEMBL1860853 COc1ccc(-c2occ(Cn3ccnc3C)n2)cc1 CHEMBL1858421 COc1cc2c(nccc2)c(NC(C)CCCNC(=O)NOCc2ccccc2)c1 CHEMBL559308 OC(c1sccc1)(c1ccc(Cl)cc1)c1cccnc1 CHEMBL1863284 CN(Cc1nc(-c2ccccc2)oc1)Cc1ccco1 CHEMBL1858298 O=[N+]([O-])OC1CC2C(O)C1c1c2cccc1 CHEMBL556791 CC(C)c1ccc(C2Cc3[nH]c4ccc(F)cc4c3S2)cc1 CHEMBL559087 n1ccc(C(N(CCCNc2ccnc3cc(Cl)ccc32)CC(C2CCCCC2)=O)=O)cc1 CHEMBL556306 OC(c1sc(Cl)cc1)(c1ccc(Cl)cc1)c1cccnc1 CHEMBL1862983 CCn1nc(C)cc1C(=O)N1CCC(NC(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 CHEMBL1863018 Cc1cccc2c1CCN(C1CN3CCC1CC3)C2=O CHEMBL555068 CC(C)=CCNC(=N)Nc1ccc(CN)cc1 CHEMBL558092 O=[N+]([O-])c1ccc(Nc2nc(-c3ccncc3)cs2)cc1 CHEMBL565919 Fc1ccc(-c2onc3ccc(-c4cc[nH]n4)cc32)cc1 CHEMBL561916 c1ccc2c(=O)[nH]nc(CC(Nc3ccc(S(N4CCCCCC4)(=O)=O)cc3)=O)c2c1 CHEMBL561836 Fc1ccc(N2CCC(NC(c3cnccc3)c3c(F)cc(Cl)cc3)CC2)c(C(F)(F)F)c1 CHEMBL1863213 c1ccc(CNC(C(Cc2c[nH]c3ccccc23)NC(Oc2ccccc2)=O)=O)cc1 CHEMBL564289 CCC1(O)c2cc3n(c(=O)c2COC1=O)Cc1c-3nc2ccc(OC)cc2c1C1CCCC1 CHEMBL563796 COc1nc(-c2ccc(Cn3c4ccc(OCc5ncccc5)cc4c(SC(C)(C)C)c3CC(C)(C)C(=O)O)cc2)cs1 CHEMBL557548 CCCCCON=C1c2ccccc2N(Cc2nc3ccccc3n2CCCOC)C1=O CHEMBL561595 O=C1N(c2ccc(F)c(Cl)c2)C(c2ncccc2)C11CCN(c2nc3c([nH]2)cc(C(F)(F)F)c(F)c3)CC1 CHEMBL1210902 Cc1cc(C(=O)N2CCC(NC(c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)n(C(C)(C)C)n1 CHEMBL1863280 CCOC(=O)C=CC(=O)Nc1ccc(S(Nc2cc(OC)nc(OC)n2)(=O)=O)cc1 CHEMBL1865161 CCCCON=C1c2ccccc2N(Cc2nc3ccccc3n2CCCOC)C1=O CHEMBL564632 CCOc1cccc2c(NCCc3ccc(C(C)(C)C)cc3)ncnc12 CHEMBL560443 N#Cc1ccc(-c2sc(COC3COc4nc([N+](=O)[O-])cn4C3)cc2)cc1 CHEMBL566203 Clc1cc(NC(=O)C2C3CC(C2C(O)=O)C=C3)cc(Cl)c1 CHEMBL568441 CN(CC(Nc1ccc(F)c(F)c1F)=O)C(c1ccc(N2C(=O)CCC2)cc1)=O CHEMBL1867526 CCCCOC(=O)N1CCN(C(C(NC(c2cc(OCCOC)nc(-c3ccccc3)n2)=O)CCC(O)=O)=O)CC1 CHEMBL569319 CC1CCN(C(CN(c2ccccc2)S(N(C)C)(=O)=O)=O)CC1 CHEMBL1864193 CCOc1ccc(Nc2n3nccc3c(C#N)c(NC3CCNCC3)c2C)cc1 CHEMBL566916 c1cc(F)c(CN2CC(=O)N3C(CSC3)C2=O)c(Cl)c1 CHEMBL1864290 O=C1N(c2cccc(Cl)c2)C(c2ncccc2)C11CCN(c2nc3c([nH]2)cc(C(F)(F)F)c(F)c3)CC1 CHEMBL1210899 O=C1NCc2ccccc2C1 CHEMBL1210771 COc1c2oc(=O)c(C(O)=O)cc2ccc1 CHEMBL568348 O=C(NO)c1ncc2n(Cc3ccc(F)cc3)ccc2c1 CHEMBL566137 N#Cc1cc(F)ccc1Cn1ccc2cc(C(=O)NO)ncc12 CHEMBL566138 CCCc1ccc(Oc2cc(NN3CCCCC3)c([N+]([O-])=O)cc2[N+]([O-])=O)cc1 CHEMBL1866934 COc1ccc(-c2oc(CCC(=O)c3ccc(C)cc3)nn2)cc1OC CHEMBL562014 COc1ccc(CC(OCC(N2CCCc3ccccc32)=O)=O)cc1 CHEMBL1864492 n1ccc(C(N(CCCNc2c3c(ncc2)cc(Cl)cc3)CC(C(C)(C)C)=O)=O)cc1 CHEMBL563171 CN(C1CCCc2ccccc21)C1c2ccccc2CCC1 CHEMBL567177 Nc1nc(N)c(C(=O)NCc2ccc(Oc3ccc(F)cc3)s2)cc1 CHEMBL1210684 Cc1ccc(C(=O)C(C)NC(C)(C)C)cc1Cl CHEMBL565844 c1ccc(C(C2CCN(C(=O)c3ccccc3C(O)=O)CC2)=O)cc1 CHEMBL571233 CCOc1ccc(Nc2n3nccc3c(C#N)c(NC3CCCC(N)C3)c2C)cc1 CHEMBL568000 NCc1cccc(-c2cc(Oc3nc(Oc4ccccc4C(=O)O)c(F)cc3F)ccc2)c1 CHEMBL572040 COc1ccccc1-c1c(=O)oc2c(cc(C)cc2)c1 CHEMBL570703 CC1OC(OC2C(O)C(O)C(CO)OC2Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2)C(O)C(O)C1O CHEMBL574551 CC1CCC(NC(=O)c2oc(COc3ccccc3)cc2)CC1 CHEMBL1868471 N#Cc1c(N)nc(-c2ccc(Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)cc2)cc1-c1ccc(Cl)cc1 CHEMBL573821 COc1c(=O)c2c(oc1-c1ccc(O)c(O)c1)cc(OCC(=O)OCC1OC(O)C(O)C(O)C1O)cc2O CHEMBL572941 Oc1ccc(C=Cc2cc(O)cc(OC3C(OC4OC(C)C(O)C(O)C4O)C(O)C(O)C(COC4OC(C)C(O)C(O)C4O)O3)c2)cc1 CHEMBL575148 CN1CCc2c3ccccc3[nH]c2C2=C1C(=O)c1c(cccc1)C2=O CHEMBL571366 Cc1ccc(C2(c3noc(CN4CCOCC4)n3)CCCC2)cc1 CHEMBL1868349 CCCN1CCc2c3ccccc3[nH]c2C2=C1C(=O)c1c(cccc1)C2=O CHEMBL571367 COc1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cc(CN)ccc4)c3)c(F)cc2F)c1 CHEMBL570696 NCCCCC(N)C(Nc1csc2c1C(=O)c1c(cccc1)C2=O)=O CHEMBL1852200 c1cc2c(cc1)C(=O)c1c(NC(=O)C3NCCC3)csc1C2=O CHEMBL1852198 c1ccc(N2CCN(CC3NC(=O)OC3COC(=O)Cc3cc(Cl)c(Cl)cc3)CC2)cc1 CHEMBL1812692 COc1c(=O)c2c(oc1-c1ccc(O)c(O)c1)cc(OCCOCC1OC(O)C(O)C(O)C1O)cc2O CHEMBL572707 CC(C)=CCc1cc(CC(N)C(=O)O)ccc1O CHEMBL573784 CCCC(C)c1ccc(N2C(C)(C)N=C(N)N=C2N)cc1 CHEMBL579611 N#Cc1c(N)nc(-c2ccc(Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)cc2)cc1-c1ccc([N+](=O)[O-])cc1 CHEMBL573767 FC(F)(F)c1cccc(-c2ccc(O)c(C(NCc3ccc(C(N4CCC(N5CCCCC5)CC4)=O)cc3)=O)c2)c1 CHEMBL586727 O=[N+]([O-])c1cc(Nc2nc(-c3ccncc3)cs2)ccc1 CHEMBL582244 CCCC(NC(C(CCCNC(N)=N)NC(C1N(C(C(N)CCCNC(N)=N)=O)CCC1)=O)=O)C(NC(Cc1ccc(O)cc1)C(NC(CN)C(NC(C(N)=O)CCC(C)C)=O)=O)=O CHEMBL1800145 Cc1ccc(Nc2nc3ccccc3c(NCc3ccco3)n2)cc1 CHEMBL579127 O=C(c1ccc(Cl)cc1)N1CC(CCN2CCC(c3ccccc3)CC2)(c2cc(Cl)c(Cl)cc2)OCC1 CHEMBL586280 Oc1c(CN2CCN(c3cccc(Cl)c3)CC2)cc(Br)c2c1nccc2 CHEMBL592596 COc1cc(C(=O)NC(C(Cl)(Cl)Cl)NC(=S)Nc2c(Cl)cccc2)ccc1 CHEMBL589940 CS(Nc1ccc(Oc2ccc(F)cc2)s1)(=O)=O CHEMBL590485 CCCCCN(C(=O)COCc1ccccc1)C(CC)c1nc2c(c(=O)n1-c1cc(Cl)ccc1)cccc2 CHEMBL588571 COC(=O)C1=C(C)NC(C)=C(C(OC)=O)C1c1sccc1 CHEMBL593872 CN(C1CCCc2ccccc21)C1CCC(=O)c2ccccc21 CHEMBL583708 CN(C)Cc1ccc(-c2ccc3c(nccc3Nc3c(F)cc(Cl)cc3)c2)o1 CHEMBL586510 O=C(Nc1ccccc1)Nc1ccc(-n2nc(C(F)(F)F)cc2)cc1 CHEMBL588683 Fc1ccc(-c2ccc(Cn3cc(C(O)=O)c(=O)c4cccc(F)c34)nc2)cn1 CHEMBL592286 O=C1CN(c2c(O)cc(CC3CCCCC3)cc2F)S(=O)(=O)C1 CHEMBL592290 CCCCCCCCCCCCNC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 CHEMBL597914 COc1c(OC)c(OC)cc(C(=O)C=Cc2c(Cl)cc(Cl)cc2)c1 CHEMBL596240 CN1CCC=C(c2c(OCCCCNCCCCCCCCNc3c4ccccc4nc4c3CCCC4)nsn2)C1 CHEMBL589978 CCC(C)C(NC(=O)C(CCC(N)=O)NC(C(N)CCCNC(N)=N)=O)C(NC(CCCNC(N)=N)C(NC(CCCNC(N)=N)C(NC(Cc1c[nH]c2c1cccc2)C(NC(C(NC(CCC(N)=O)C(NC(Cc1c[nH]c2c1cccc2)C(NC(C(NC(C(N)=O)Cc1c[nH]c2ccccc12)=O)Cc1c[nH]c2c1cccc2)=O)=O)=O)Cc1c[nH]c2c1cccc2)=O)=O)=O)=O CHEMBL590852 NC1(Cc2c(Cl)cccc2Cl)CCN(c2ncnc3[nH]ccc32)CC1 CHEMBL597415 CCOC(=O)C(=C1NCCN1)c1c(Cl)c(F)c(C#N)c(F)c1C#N CHEMBL592032 CCCCCCCCNC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 CHEMBL597304 O=C(NCc1c(Cl)cc(Cl)cc1)N1CCC(Oc2ccccc2)CC1 CHEMBL589135 NC1(Cc2ccccc2Cl)CCN(c2ncnc3[nH]ccc32)CC1 CHEMBL598439 O=C(O)C=Cc1ccc(COc2ccccc2)cc1OCCc1cc2c(cccc2)cc1 CHEMBL593041 Cc1c2c(O)cc(O)cc2oc(=O)c1N1CCN(C)CC1 CHEMBL598070 COc1cc(N(C(=O)c2c(C)onc2-c2c(Cl)cccc2)C)ccc1 CHEMBL600410 C=CCSc1oc(-c2ccco2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1 CHEMBL601398 CCCCCCN(C(=O)COCc1ccccc1)C(CC)c1nc2c(c(=O)n1-c1cc(Cl)ccc1)cccc2 CHEMBL598684 CNc1nc(Cl)nc2n(C3CC(N=[N+]=[N-])C(CO)O3)cnc12 CHEMBL604039 O=C(O)C=Cc1c(OCCc2ccc3c(c2)cccc3)cc(OCc2ccccc2)cc1 CHEMBL603625 CCc1cccc2c3oc(=S)c4c(C)coc4c3ccc12 CHEMBL598423 CCc1cccc2c3oc(=NO)c4c(C)coc4c3ccc12 CHEMBL598424 CN1CCC=C(c2c(OCCCCNCCCCCNc3c4ccccc4nc4c3CCCC4)nsn2)C1 CHEMBL599651 CCC(C)C(NC(=O)C(CCC(N)=O)NC(C(N)CCCNC(=N)N)=O)C(NC(C(C)CC)C(NC(Cc1c[nH]c2ccccc12)C(NC(Cc1c[nH]c2c1cccc2)C(NC(C(NC(CCC(N)=O)C(NC(C(N)=O)Cc1c[nH]c2ccccc12)=O)=O)Cc1c[nH]c2c1cccc2)=O)=O)=O)=O CHEMBL601076 CC(=O)C(=C1NCCN1)c1c(Cl)c(F)c(C#N)c(F)c1C#N CHEMBL601083 COC(=O)c1ccc(Nc2nc3ccccc3c(NCc3ccco3)n2)cc1 CHEMBL601776 Cc1cccc(NC2=C(N)C(=O)c3ccccc3C2=O)c1 CHEMBL598551 Cc1cc(O)c2c(C)c(N3CCN(C)CC3)c(=O)oc2c1 CHEMBL601651 Cc1cc(C)cc(NC2=C(N)C(=O)c3ccccc3C2=O)c1 CHEMBL602763 CCCCCOC(=O)N1CCN(C(C(NC(c2nc(-c3ccccc3)cc(N3CCN(CCN(C)C)CC3)c2)=O)CCC(O)=O)=O)CC1 CHEMBL601908 Cc1ccc(-c2c[nH]c3c(=O)n(CCN4CCN(c5ccccc5Cl)CC4)c(=O)[nH]c23)cc1 CHEMBL1819461 CC(Oc1ccc2c(c1)C1C(C)N(CC3CC3)C(C2)C2CC=C(OC(C)=O)C=C21)=O CHEMBL606786 CC(N1Cc2cncn2C(CC2(C)COC2)S1(=O)=O)c1ccc(Cl)cc1 CHEMBL1209628 CC(Oc1ccc2c(c1)C1C3CCCN3C(C2)C2CC=C(OC(C)=O)C=C21)=O CHEMBL606731 COc1ccc(N(C(=O)c2c(C)onc2-c2c(Cl)cccc2)C)cc1 CHEMBL604751 CCN(C(=O)c1c(Cl)c(Cl)ccc1)C1CCNC1 CHEMBL1078312 Nc1ncnc2n(C3OC(C=NOCc4ccccc4)C(O)C3O)cnc12 CHEMBL605902 CC(C)CC1n2c(cnc2)CN(C(C)c2ccc(Cl)cc2)S1(=O)=O CHEMBL1209625 O=C(C=CN1CCC(O)(c2ccc(Br)cc2)CC1)c1c(O)cc(O)cc1 CHEMBL607521 COc1ccc(C(=O)C=CN2CCC(O)(c3ccc(Br)cc3)CC2)c(O)c1 CHEMBL607523 c1ccc(-c2c[nH]c3c(=O)n(CCN4CCN(c5ccccc5Cl)CC4)c(=O)[nH]c23)cc1 CHEMBL1819457 CN(C)c1nc(Cl)nc2n(C3CC(N=[N+]=[N-])C(CO)O3)cnc12 CHEMBL602947 c1ccc(-c2ccc(Cn3cc(C(O)=O)c(=O)c4c3c(F)ccc4)nc2)cn1 CHEMBL602948 Cc1nc(NC(=O)C(C(C)C)c2ccc(Cl)cc2)sc1C CHEMBL610741 C=CC(C)OC(=O)C=C(C)C=CCC(CCCC(C)(C)OC)C CHEMBL37267 Nc1nc(Oc2ccccc2)nc2n(C3OC(CO)C(O)C3O)cnc12 CHEMBL611900 c1ccc(CSc2nc3c(o2)cccc3)cc1 CHEMBL112427 CN(Cc1ccc(Cl)cc1)Cc1ccccc1CNc1ccnc2cc(Cl)ccc21 CHEMBL1830988 COC(=O)C1=C(C)NC(C)=C(C(OC)=O)C1c1sc(C)cc1 CHEMBL609004 O=C(O)CC1CCC2(COC3(OO2)C2CC4CC(C2)CC3C4)CC1 CHEMBL1830029 COC(NC(CC1c2ccccc2C(=O)N(C)C1=O)=O)=O CHEMBL293609 Cn1ccnc1Sc1c(F)cc(N)c(C(=O)Nc2sccn2)c1 CHEMBL608393 CCCCCCCCOc1cc(OCCCCCCCC)cc(C=Cc2ccc(O)cc2)c1 CHEMBL1819529 CC(C)C(C#N)NC(=O)C(N)Cc1sccc1 CHEMBL1079352 CCCCCCCCCCCCCCCCOc1cc(OCCCCCCCCCCCCCCCC)cc(C=Cc2ccc(O)cc2)c1 CHEMBL1819530 COc1ccc(-c2sc(COc3cc(C)c(OCC(=O)O)cc3)nc2C)cc1 CHEMBL1081603 O=C1Cc2ccccc2CN1O CHEMBL16419 N#CC(NC(=O)C(N)Cc1sccc1)CCc1ccccc1 CHEMBL1080781 CC(O)C(NC(c1ccc(-c2ccccc2)cc1)=O)C(NC(C)C(NC(CCC(N)=O)C(NNc1ccccc1)=O)=O)=O CHEMBL1075990 Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCCCc1nnn(CCOCCOCCOCCOCCOCCn2cc(CCCCn3c4ncnc(N)c4nc3Sc3cc4c(cc3Br)OCO4)nn2)c1 CHEMBL1213893 O=C(N(CC(F)(F)F)C1CCNC1)c1c(Cl)c(Cl)ccc1 CHEMBL1080788 COCc1ccsc1C=C1Oc2ccc(O)c(OC)c2-c2c1c1c(cc2)NC(C)(C)C=C1C CHEMBL395716 Nc1ncnc2c(C3OC(CSCCC(N)C(=O)O)C(O)C3O)n[nH]c12 CHEMBL608183 COc1cc(C=C2SC(=S)N(NC(=O)c3ccccc3[N+]([O-])=O)C2=O)ccc1O CHEMBL1091839 O=c1[nH]c2cnc(-n3cnc4ccc(F)cc43)nc2n1C1CCOCC1 CHEMBL1088424 CC12C(=O)CCC1C1CC=C3CC(O)(C)CCC3(C)C1CC2 CHEMBL1088431 Cc1ccc2oc(=O)c3cnn(CC(=O)NCCN(C)C)c3c2c1 CHEMBL1869004 COC(=O)n1[nH]c(=O)c(-c2ccc(OC)c(OC)c2)c1-c1cc(OC)c(OC)c(OC)c1 CHEMBL1092960 CC1C=CC(=O)C(O)C(O)CC=Cc2c(c(O)cc(OCCN(C)C)c2)C(=O)OC1C CHEMBL1094225 CN(Cc1ccccc1)Cc1c(CNc2c3c(ncc2)cc(Cl)cc3)cccc1 CHEMBL1830985 CCOc1ccc(C=C2SC(=S)N(NC(=O)c3ccccc3[N+]([O-])=O)C2=O)cc1OC CHEMBL1092997 CCN1CCN(c2c(Cl)cc(NC(=O)c3ccc(C)cc3)cc2)CC1 CHEMBL1092461 CCCC(NC(C(CCCNC(N)=N)NC(C1N(C(=O)C(NC)CCCNC(N)=N)CCC1)=O)=O)C(NC(Cc1ccc(O)cc1)C(NC(CN)C(NC(C(N)=O)CCC(C)C)=O)=O)=O CHEMBL1090000 CC1C=CC(=O)C(O)C(O)CC=Cc2c(c(O)cc(OCCNc3ccccn3)c2)C(=O)OC1C CHEMBL1094532 CCc1ccc(NC(CCCCC(NO)=O)=O)cc1 CHEMBL1093042 Cc1c(NC(=O)Nc2cc(-c3cn4ccnc4c(NCc4ccncc4)n3)ccc2)cccc1 CHEMBL1082109 Clc1cc2c(cc1)OCN(c1c(Cl)cccc1)C2 CHEMBL1094574 COC(C#CC(OC=CC(OC)=O)C1CCCCC1)=O CHEMBL1094781 Cc1ccc(C)c(NC(=O)Nc2cccc(-c3cn4ccnc4c(NCc4ccncc4)n3)c2)c1 CHEMBL1080191 COC1CC2CCC(N2S(c2ccc(C(C)(C)C)cc2)(=O)=O)C1 CHEMBL1080885 Cc1ccc2c(c1)CN(c1c(Cl)cccc1)CO2 CHEMBL1098592 CC1=NN(C(=S)SCc2ccccc2)C(O)(c2ccccc2)C1 CHEMBL1087823 O=C(Nc1ncc(Br)cc1)CCCCC(S)CCS CHEMBL1096738 CC1=NN(C(=S)SCc2ccc([N+](=O)[O-])cc2)C(O)(c2ccccc2)C1 CHEMBL1099367 CCCC(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1 CHEMBL1869797 Cc1ccc(NC(=O)CCCCC(NO)=O)cc1 CHEMBL1092762 CCOc1ccc(S(NCc2ccc3c(c2)OCO3)(=O)=O)cc1NC(C)=O CHEMBL1870861 C(O)CNC(=O)c1cc2ccc3occc3c2oc1=O CHEMBL1080248 CCC(C)C(OC=CC(OC)=O)C#CC(OC)=O CHEMBL1096069 Cc1cc(C)cc(NC(=O)c2cc(S(N3CCCCC3)(=O)=O)c[nH]2)c1 CHEMBL1870059 O=C(CCCCC1CCSS1)Nc1ncc(Br)cc1 CHEMBL1096661 O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOCC1 CHEMBL1087235 COc1ccc(N2C(=O)C3C(C[Se]c4ccccc4)N4OC5(CCc6c(cccc6)C5=O)C(c5ccccc5)C4C23)cc1 CHEMBL1086134 FC(F)(F)c1cc(OCCCCCCCCCCN2C(=O)c3ccccc3C2=O)ccc1[N+]([O-])=O CHEMBL1214682 N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccc(F)cc2)cc1 CHEMBL1214685 N=c1n2ccc3n(cnc13)C1OC(COP(O)(=O)CP(O)(=O)OCC3OC2C(O)C3O)C(O)C1O CHEMBL608469 COc1ccc(C2C3(ON4C(C[Se]c5ccccc5)C5C(=O)N(c6ccc(OC)cc6)C5C42)CCc2ccccc2C3=O)cc1 CHEMBL1086136 OCc1nc2c(n1CC(O)COc1ccccc1)cccc2 CHEMBL1872577 COCC1(O)CCC2(C)C(=CCC3C4C(C)(C(=O)CC4)CCC32)C1 CHEMBL1087754 COc1c(N2CC(C)CC(N)C2)ccc2c(=O)c(C(O)=O)cn(C3CC3)c21 CHEMBL1213456 Nc1c(NC(=O)c2ccccc2)cc(-c2cc3c(s2)cccc3)cc1 CHEMBL1096398 Clc1ccc(C=Cc2ccncc2)cc1Cl CHEMBL1872426 CS(N1Cc2c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCCC4)c3)nn(CC(O)CN3CCC(c4ccccn4)CC3)c2CC1)(=O)=O CHEMBL1090993 Oc1c2c(nc(S)n1)CC(C1CCCCC1)OC2c1ccc(F)cc1 CHEMBL1872500 CN1C(CCc2ccc3ccccc3n2)CCCC1CCc1ccc2ccccc2n1 CHEMBL1083433 CCC(C)C(NC(C(CCC(N)=O)NC(=O)C=CC(=O)NC(C)C(NCC(=O)NC(Cc1ccccc1)C(O)=O)=O)=O)C(NC(CC(C)C)C(NC(C(C)C)C(N)=O)=O)=O CHEMBL1082588 CON=CC1OC(n2cnc3c(N)ncnc23)C(O)C1O CHEMBL606276 Nc1ncnc2n(CCCCc3cn(CCCO)nn3)c(Sc3c(Br)cc4c(c3)OCO4)nc12 CHEMBL1213899 CC(NC(C(CC(OC(C)(C)C)=O)NC(OCc1ccccc1)=O)=O)C(NC(P(=O)(Oc1ccccc1)Oc1ccccc1)c1ccc(C(=N)N)cc1)=O CHEMBL1160430 CC(NC(C(CC(O)=O)NC(OCc1ccccc1)=O)=O)C(NC(P(=O)(Oc1ccccc1)Oc1ccccc1)c1ccc(C(=N)N)cc1)=O CHEMBL1160431 OCC1OC(Oc2ccc(-c3cccc(C(NCCOCCNC(c4cccc(-c5ccc(OC6OC(CO)C(O)C(O)C6O)cc5)c4)=O)=O)c3)cc2)C(O)C(O)C1O CHEMBL1171244 CS(N1Cc2c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCCCC4)c3)nn(CC(O)CN3CCC(c4ncccc4)CC3)c2CC1)(=O)=O CHEMBL1090991 Nc1ncnc2n(C3COC(COP(O)(OP(O)(OP(O)(O)=O)=O)=O)C3)nnc12 CHEMBL1160964 Cc1ccc2oc(=O)c(-c3c(O)cccc3)cc2c1 CHEMBL1835327 Nc1n(-c2ncccc2)nc(Nc2ccc(C(=O)N3CCOCC3)cc2)n1 CHEMBL1835863 OCC1OC(Oc2ccc(-c3cccc(C(NCCOCCOCCNC(c4cccc(-c5ccc(OC6OC(CO)C(O)C(O)C6O)cc5)c4)=O)=O)c3)cc2)C(O)C(O)C1O CHEMBL1169601 CC(=O)N1CCC(C(=O)N2CCC(N3CCN(C(c4cc(-c5ccccc5)nc(-c5ccc6[nH]c(C)c(C)c6c5)c4)=O)CC3)CC2)CC1 CHEMBL1170490 Nc1nc(C(F)(F)F)cc2n(Cc3ccc(NCCN4CCCCC4)nc3)c(=O)[nH]c12 CHEMBL1836893 c1ccc(CCNc2nc3n(nnc3S(c3ccccc3)(=O)=O)c3ccsc32)cc1 CHEMBL1170276 Nc1c(NC(=O)c2ccccc2)cc(-c2csc3c2cccc3)cc1 CHEMBL1097745 COC(=O)n1[nH]c(=O)c(-c2cc(OC)c(OC)c(OC)c2)c1-c1ccc(OC)c(OC)c1 CHEMBL1093472 CC#Cc1cn(C2CC(O)C(OP(O)(OP(O)(OP(O)(O)=O)=O)=O)O2)c(=O)[nH]c1=O CHEMBL1160988 CCNC(=NS(c1cc(F)ccc1)(=O)=O)N1CC(CC)C=N1 CHEMBL1834241 OC1CC(n2ccc(=O)[nH]c2=O)OC1OP(O)(OP(O)(OP(O)(O)=O)=O)=O CHEMBL1160984 CCNC(=NS(c1ccccc1)(=O)=O)N1CC(CC)C=N1 CHEMBL1834225 Nc1nc(C(F)(F)F)cc2n(Cc3ccc(NCCN4CCCC4)nc3)c(=O)[nH]c12 CHEMBL1836885 Cc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C)c1 CHEMBL1184499 Cc1ccc(C(=O)CC(C2CCCc3[se]nnc32)c2ccccc2)cc1 CHEMBL1834729 COC1C(C)(C)OC(Oc2ccc3c(oc(=O)c(NC(c4cc(CC=C(C)C)c(O)c(CN(C)C(C(C)(C)C)=O)c4)=O)c3O)c2C)C(O)C1OC(N)=O CHEMBL1834459 Cc1ccc(C(CC(=O)c2ccccc2)C2CCCc3[se]nnc32)cc1 CHEMBL1834725 COC1C(C)(C)OC(Oc2ccc3c(oc(=O)c(NC(c4cc(CC=C(C)C)c(O)c(CN(C)C(C(C)OC(C)=O)=O)c4)=O)c3O)c2C)C(O)C1OC(N)=O CHEMBL1834460 CC(Cc1ccccc1)Nc1nc2n(nnc2S(c2ccccc2)(=O)=O)c2ccsc21 CHEMBL1173061 Nc1n(-c2ncccc2)nc(Nc2cccc(C(=O)N3CCOCC3)c2)n1 CHEMBL1835864 CCc1[n+](CC(=O)Nc2c(Br)cc(S(N)(=O)=O)cc2)c(CC)cc(-c2ccccc2)c1 CHEMBL1179879 CCCCCCCCCCCCCCCCOCC1COC(COC(N(c2ccc[n+](CC)c2)C(C)=O)=O)C1 CHEMBL1180378 CC12C(=O)CCC1C1C(c3cc([N+]([O-])=O)c(O)cc3CC1)CC2 CHEMBL1835542 C[n+]1c(-c2ccc(C=NNC(=N)N)cc2)cn2ccsc21 CHEMBL1183872 CC(C)(C)OC(=O)NN(C1CCN(C(=O)OC(C)(C)C)CC1)c1nc(C#N)ncc1Br CHEMBL1215558 Cc1ccc(C(c2ccc(CC([O-])=O)n2C)=O)cc1 CHEMBL1200613 Cc1nc2nc(C(=O)NCCc3ncccc3)cn2c(-c2c(Cl)cc(Cl)cc2)c1CN CHEMBL1215376 CC(C)c1[n+](CC(Nc2ccc(S(N)(=O)=O)cc2)=O)c(C(C)C)cc(-c2ccccc2)c1 CHEMBL1183812 c1ccc2c(c1)C(=O)N(CCCCCCCCCCOc1ccc([N+]([O-])=O)cc1)C2=O CHEMBL1214751 Cc1ccc(C(=O)Nc2cccc(S(N3CCCC3)(=O)=O)c2)o1 CHEMBL1873089 CC(=O)N1CCC(N(NC(OC(C)(C)C)=O)c2nc(C#N)ncc2Br)CC1 CHEMBL1215560 COc1c(N2CC(C)CC(N)C2)ccc2c(=O)c(C(O)=O)cn(C3CC3)c21.OC(CC(O)C(O)=O)=O CHEMBL1213283 c1ccc(OCC(O)CNCCNS(C(C)C)(=O)=O)cc1 CHEMBL1178375 Cc1nc2nc(C(=O)N(C)CCc3ncccc3)cn2c(-c2c(Cl)cc(Cl)cc2)c1CN CHEMBL1215236 CCSc1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(C)CC1.OC(CC(O)C(O)=O)=O CHEMBL1201074 Cc1cc(C)c2c(N)c(C(=O)NC(C)(C)C)sc2n1 CHEMBL1212987 COc1ccc(-n2cc(-c3cc(OC)c(OC)c(OC)c3)nn2)cc1[N+](=O)[O-] CHEMBL1223796 CC(CO)CC(C)C(O)C(C)C(=O)CP(=O)(Oc1ccccc1)Oc1ccccc1 CHEMBL1221987 CCC(O)C(C)C(=O)CP(=O)(Oc1ccccc1)Oc1ccccc1 CHEMBL1221988 NCCCCC(N)C(=O)NC(CC(C)C)C(NC(C)C(=O)NC(CCC(N)=O)C(NC(CCCCN)C(NC(C(C)C)C(NC(CCCCN)C(NC(CCCNC(N)=N)C(NC(C(C)C)C(NC(CC(C)C)C(NC(C(O)=O)CCCNC(N)=N)=O)=O)=O)=O)=O)=O)=O)=O CHEMBL264911 N#Cc1cc(F)c(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccc(F)cc2)cc1 CHEMBL1214767 O=c1[nH]c(COCCc2ccc(Cl)cc2)nc2ncccc12 CHEMBL1224220 CC12CCC3c4c(cc(O)cc4)CCC3C1CCC2(O)c1cn(CC(NC2C(O)CC(OP(O)(=O)OCC3OC(n4ccc(N)nc4=O)C(O)C3O)(C(O)=O)OC2C(O)C(O)CO)=O)nn1 CHEMBL1229251 Cc1cc(C)c2c(N)c(C(=O)NC(C)C)sc2n1 CHEMBL1212982 O=c1[nH]c(COCCc2cc(Cl)ccc2)nc2ncccc12 CHEMBL1224219 c1ccc2c(c1)C(=O)N(CCCN1CCN(c3cc(Cl)ccc3)CC1)C2=O CHEMBL374767 c1c[nH]c2cc(CN3CCC(NS(=O)(=O)c4sc5nc(Cl)ccc5c4)C3=O)nc-2c1 CHEMBL268226 NC(Cc1ccccc1)C(=O)Nc1ccc(-c2c3ccc(n3)c(-c3ccc(NC(Cn4cc(F)c(=O)[nH]c4=O)=O)cc3)c3ccc([nH]3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc2[nH]3)cc1 CHEMBL500847 CSCCC(NC(CNC(C(NC(CNC(C(C(C)C)NC(=O)C(NC(C(CC(N)=O)NC(C(NC(C(NC(C(N)CO)=O)Cc1ccccc1)=O)CCCNC(N)=N)=O)=O)C(C)O)=O)=O)C(C)O)=O)=O)C(NC(CCCCN)C(NC(CCCCN)C(NC(C(NC(CO)C(NC(Cc1ccccc1)C(NC(CCC(N)=O)C(NC(CCCNC(N)=N)C(NC(C)C(NC(CCCCN)C(O)=O)=O)=O)=O)=O)=O)=O)C(C)O)=O)=O)=O CHEMBL452934 CC1CC2C(C)(CC(c3ccc(-c4ncccc4)cc3)C3=C4C(=CC(=O)CC4)CCC23)C1C(=O)C1CC1 CHEMBL261650 Nc1cccc(C(Nc2cc(NC(=O)c3ccccc3)cc(C(NCCCNC(c3cc(NC(c4cc(N)ccc4)=O)cc(NC(=O)c4ccccc4)c3)=O)=O)c2)=O)c1 CHEMBL262515 c1ccc(CC(=O)Nc2c(C(c3ccccc3)=O)cc(NC(=O)C=Cc3oc(-c4ccc([N+]([O-])=O)cc4)cc3)cc2)cc1 CHEMBL121255 CC(C)CC1NC(=O)C(c2cccs2)NC(=O)C(CC(O)=O)NC(=O)C(CC(=O)N2CCN(c3ccccc3)CC2)NC(=O)C(CC(O)=O)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O CHEMBL1205177 COC(NC(=O)CC1c2cc(Br)ccc2C(=O)N(C)C1=O)=O CHEMBL265228 CC(O)(C(Nc1c(Cl)cc(C(NC(Cc2ccccc2)C(O)=O)=O)cc1)=O)C(F)(F)F CHEMBL1205265 C=CC1CC1(NC(=O)C1CC(n2cc(-c3ccccc3)nn2)CN1C(C(NC(OC1CCCC1)=O)C(C)(C)C)=O)C(O)=O CHEMBL406047 O=C1Cc2c3cc(Br)ccc3[nH]c2-c2c(cccc2)N1 CHEMBL296586 N=C(N)Nc1ccc(C(N2CCC(C(=O)NC(CC(O)=O)C(=O)NC(Cc3c[nH]c4ccccc34)C(O)=O)CC2)=O)cc1 CHEMBL62246 CC(C)CC(NC(C(N)C(C)C)=O)C(NC(C(C)C)C(NC(CCCCN)C(NC(CCCCN)C(NC(CCCNC(N)=N)C(NC(CCCNC(N)=N)C(NC(CCCNC(N)=N)C(NC(CCCNC(N)=N)C(O)=O)=O)=O)=O)=O)=O)=O)=O CHEMBL504125 NC(CCOCCCCC(O)=O)C(O)=O CHEMBL442857 CCCC(NC(C(CC(N)=O)NC(C(NC(C(NC(C(N)CO)=O)Cc1ccccc1)=O)CCCNC(N)=N)=O)=O)C(NC(C(C)C)C(NCC(NC(C(NCC(NC(CCSC)C(NC(CCCCN)C(NC(CCCCN)C(NC(C(NC(CO)C(NC(Cc1ccccc1)C(NC(CCC(N)=O)C(NC(C(NC(C)C(NC(CCCCN)C(O)=O)=O)=O)CCCNC(N)=N)=O)=O)=O)=O)C(C)O)=O)=O)=O)=O)=O)C(C)O)=O)=O)=O CHEMBL507664 CCCCCOC(=O)N1CCN(C(C(NC(c2cc(OCCOC)nc(-c3ccccc3)n2)=O)CCC(O)=O)=O)CC1 CHEMBL569679 CCCC1NC(=O)C(C(C)C)NC(=O)C(Cc2cc3c(cc2)cccc3)NCCOc2ccccc2CCCNC1=O CHEMBL216400 CCCCCC(=O)C=CC=O CHEMBL1086447 CCCOC(=O)CCc1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1 CHEMBL56514 COC1C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)NC2=C(C(N(C)N3CCCCC3)=O)C(=O)c3c4c(c(C)c(O)c3C2=O)OC(C)(OC=C1)C4=O CHEMBL26768 CC(C)n1nc(C(=O)NC2CCN(CCN3C(=O)c4ccccc4C3=O)CC2)c2ccccc21 CHEMBL58693 CC1N2CCC(NC(=O)c3cc(-c4ccccc4)ccc3O)CC2CCC1 CHEMBL69464 CCC(C)C(NC(C(C(C)C)CC(O)C(CC(C)C)NC(C(Cc1nc[nH]c1)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)=O)=O)C(NCc1ncccc1)=O CHEMBL63405 Cn1nc(-c2nc3ccccc3o2)oc1=O CHEMBL22989 CCOc1ccc(-n2c(C)c3c(C)nnc(-c4ccc(C)cc4)c3c2C)cc1 CHEMBL26288 O=C(C[n+]1ccccc1Cl)c1ccc(F)cc1 CHEMBL1873437 Cc1nc(COc2cc(C)c(OCC(=O)O)cc2)sc1-c1ccc(C)cc1 CHEMBL1075856 CC(C)C(OCOC(C1(C(OCOC(C(C)C)=O)=O)Oc2ccc(CC(C)NCC(O)c3cccc(Cl)c3)cc2O1)=O)=O CHEMBL57287 CCCCCOC(=O)N1CCN(C(C(NC(c2nc(-c3ccccc3)cc(N3CCN(CCN)CC3)c2)=O)CCC(O)=O)=O)CC1 CHEMBL590007 CC(C)c1cccc(C2CC2)c1O CHEMBL28476 CC1NC(C)CN(c2c(F)cc3c(=O)c(C(O)=O)cn(C4CC4)c3c2C(F)(F)F)C1 CHEMBL141652 CCC(C)C(NC(CNC(C(C)NC(=O)C(C)NC(C(Cc1c[nH]cn1)NC(C(CC(N)=O)NC(CNC(C(C)NC(CNC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(C(CCC(O)=O)NC(=O)C(C)NC(=O)C(CC(C)C)NC(C(N)CCCN=C(N)N)=O)=O)=O)=O)=O)=O)=O)=O)=O)C(NC(CC(C)C)C(NC(C(C)O)C(NC(CC(C)C)C(N)=O)=O)=O)=O CHEMBL268561 Cc1sc(N2CCOCC2)cc(=O)c1 CHEMBL223251 O=c1c2cccn2c2ccccc2n1CCNC(=S)Nc1ncc(Br)cc1 CHEMBL108221 Cc1nc2cnccc2n1CC1CCN(C(=O)CNC(c2ccccc2)c2ccccc2)CC1 CHEMBL144697 CN(c1ccccc1)C(C(c1ccc(C(Nc2c(N)cccc2)=O)cc1)C(N(C)c1ccccc1)=O)=O CHEMBL251545 C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC(OC(CC)=O)C1=CCOC1=O CHEMBL248622 CCCCCNCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1 CHEMBL89683 CC(C)CC(NC(CNC(C(Cc1ccccc1)NC(c1ccccc1)=O)=O)=O)C(NC(CCCNC(=N)N)C(NC(Cc1c[nH]c2ccccc12)C(N)=O)=O)=O CHEMBL226757 Clc1ccc(N2CCN(Cc3cnc4ncccn34)CC2)cc1 CHEMBL267853 NC(CCC(NC(C(C(C)C)NC(C(N)CCC(O)=O)=O)=O)C(NC(C(O)C(=O)NC(CC(O)=O)C(NC(C)C(=O)NC(CCC(O)=O)C(NC(C(O)=O)Cc1ccccc1)=O)=O)Cc1ccccc1)=O)=O CHEMBL262792 Cc1sc2nc(SCCC(NN)=O)n(-c3ccccc3)c(=O)c2c1-c1ccccc1 CHEMBL361399 NC(=O)CC(NC(C(C(C)C)NC(C(N)CCC(O)=O)=O)=O)C(NC(C(O)C(=O)NC(CC(O)=O)C(NC(C)C(=O)NC(CCC(O)=O)C(NC(C(O)=O)Cc1ccccc1)=O)=O)Cc1ccccc1)=O CHEMBL216903 C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(NC(CCC(O)=O)C(O)=O)=O)c(C)c1 CHEMBL323294 CSc1ccc(C2NC(=O)NC(C)=C2C(=O)OC2CCCC2)cc1 CHEMBL210290 CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(NC(C(C(F)(F)F)=O)=O)(=O)=O)cc1 CHEMBL278977 COc1ccc(CC2N(Cc3ccccc3)C(=O)N(Cc3ccccc3)C(Cc3ccc(OC)c(OC)c3)C(O)C2O)cc1OC CHEMBL285948 O=C(NC1CCN(Cc2ccc(F)cc2)CC1)Cc1ccccc1 CHEMBL341957 Oc1ccc2c(c1)C1(C)CCCC(C)(C(NC(C3(C)C4C(C)(CCC3)c3cc(O)ccc3CC4)=O)=O)C1CC2 CHEMBL365544 CCCC(NC(C(N)CNC(=O)C=CC(OC)=O)=O)C(NC(CCCCN)C(O)=O)=O CHEMBL287438 CS(=O)(=O)OC1C(Cl)CCCC1Cc1ccc(N2S(=O)(=O)CC(=O)C2)c(O)c1 CHEMBL604457 COc1c(OC)c(Br)cc(C2c3ccc4c(c3OC(N)=C2C#N)CCN4C)c1 CHEMBL428240 N=C(N1CCOCC1)c1ccc(C(Nc2ccc(Cl)cc2C(Nc2ccc(Cl)cn2)=O)=O)cc1 CHEMBL514312 Fc1ccc2c(c(Nc3cccc(Cl)c3)ncn2)c1 CHEMBL1081540 N#Cc1cnc2sc(C=CC(=O)N3CCCC3)cc2c1Nc1ccc2[nH]ccc2c1 CHEMBL479058 CN(C)CC(C)(C)c1cc2nc(-c3ccc(F)cc3)c(-c3nc(N)ncc3)n2cc1 CHEMBL498211 COC1CC=C2NN(c3ccc(C)cc3)C(=O)CCC2(c2ccccc2)O1 CHEMBL1254142 COc1c(NC(=NC#N)NC(C(C)(C)C)NC(=O)Cc2cc(OC)c(OC)cc2)cccc1 CHEMBL491741 CCOC(c1c(NC(C(C#N)=Cc2ccccc2)=O)sc2c1CCC2)=O CHEMBL1874017 c1ccc(C=Cn2ncc3c2ncnc3N2CCCCCC2)cc1 CHEMBL203870 CC(O)C(NC(CNC(CNC(c1ccccc1N)=O)=O)=O)C(NC(CC(O)=O)C(NC(Cc1ccc(O)c([N+]([O-])=O)c1)C(N)=O)=O)=O CHEMBL454871 CN(C)CCNC(=O)c1cc2ccc3occc3c2oc1=O CHEMBL1080250 COc1ccc(C2=NN(c3ccnc4cc(Cl)ccc43)C(O)(C(F)(F)F)C2)cc1 CHEMBL370190 CC(C)c1noc(C2CCN(c3ncnc(Nc4ccc(S(C(C)C)(=O)=O)cc4)c3[N+]([O-])=O)CC2)n1 CHEMBL461747 Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(C=CCn2oc(=O)[nH]c2=O)c1 CHEMBL414184 CC(C)CC(NC(C(NC(c1ccc(NC(C)=O)cc1)=O)NC(=O)C(NC(C(CO)NC(C(Cc1cnccc1)NC(C(Cc1ccc(Cl)cc1)NC(C(NC(C)=O)Cc1cc2ccccc2cc1)=O)=O)=O)=O)Cc1ccc(NC(C)=O)cc1)=O)C(NC(CCCCNC(C)C)C(N1C(C(=O)NC(C)C(N)=O)CCC1)=O)=O CHEMBL407779 Cc1ccc(Nc2n3cnnc3nc(C)c2)c(C)c1 CHEMBL1874417 COC(=O)c1c(C(F)(F)F)[nH]c2c(O)cc3c(c21)C(CCl)CN3C(=O)c1[nH]c2ccc(C#Cc3cc4cc(C(=O)N5CC(CCl)c6c7c([nH]c(C(F)(F)F)c7C(OC)=O)c(O)cc65)[nH]c4cc3)cc2c1 CHEMBL406096 N#Cc1cc2cc(-c3ccccc3)[nH]c2cc1 CHEMBL509962 CC(C)(C)c1ccc(S(N2C3CCC2CC(O)C3)(=O)=O)cc1 CHEMBL1080315 CCC(C)C(C(NC(CC(C)C)C(NC(C(C)C)C(N)=O)=O)=O)NC(C(CCC(N)=O)NC(=O)C=CC(NCC(NCC(NC(Cc1ccccc1)C(O)=O)=O)=O)=O)=O CHEMBL1083241 O=C(NCc1c(Cl)cc(Cl)cc1)N1CCC(Oc2ccncc2)CC1 CHEMBL1085746 c1ccc(COc2cc([N+]([O-])=O)ccc2NS(c2ccc([N+]([O-])=O)cc2)(=O)=O)cc1 CHEMBL405881 COc1ccc(C=C(C)c2cc(OC)c(OC)c(OC)c2)cc1 CHEMBL191747 c1ccc(S(N2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)(=O)=O)cc1 CHEMBL410640 O=C(NCc1ccc(Cl)cc1)c1cnc2sc(C#CCO)cc2c1O CHEMBL197465 CC1(C)SC2N(C(=O)C2NC(NC=Cc2cc(Br)ccc2)=O)C1C(=O)[O-] CHEMBL417463 CCCCCC(O)CCCC(=O)[O-] CHEMBL1875140 Oc1ccc2sc(-c3ccc(OCCN4CCCC4)cc3)c(Cc3ccc(OC4C(N5CCCCC5)CCCC4)cc3)c2c1 CHEMBL407508 C=C1OC(n2cnc3c(N)ncnc23)C(O)C1=C CHEMBL1790532 CCC(C)C(NC(C(C(C)C)CC(O)C(CC(C)C)NC(C(Cc1nc[nH]c1)NC(C(Cc1ccccc1)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)=O)=O)=O)C(NCc1ncccc1)=O CHEMBL1790492 Fc1ccccc1-c1n2c3c(nc(C(F)(F)F)c2nn1)cccc3 CHEMBL1278036 CCC(C)C(NC(CNC(=O)C(C)NC(=O)C(C)NC(C(Cc1nc[nH]c1)NC(C(CC(N)=O)NC(CNC(C(CO)NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(C(NC(=O)C(CC(C)C)NC(C(CCCN=C(N)N)NC(C(CCC(N)=O)NC(C(CC(C)C)NC(C(CCCN=C(N)N)NC(CNC(C(CCC(N)=O)NC(C(CC(C)C)NC(CN)=O)=O)=O)=O)=O)=O)=O)=O)CC(C)C)=O)=O)=O)=O)=O)=O)C(NC(CC(C)C)C(NC(C(C)O)C(NC(C)C(O)=O)=O)=O)=O CHEMBL263625 FC(F)(F)c1nc2ccccc2n2c(-c3ccc(Cl)cc3)nnc21 CHEMBL1278035 CCC1OC(NC(=S)NN=Cc2ccncc2)C(O)C(O)C1O CHEMBL1277506 CC(C)n1cnc2c(NCc3ccccc3)cc(OCCCN3CCOCC3)cc12 CHEMBL1277061 CCC1OC(NC(=S)NN=Cc2ccc(C)cc2)C(O)C(O)C1O CHEMBL1277504 CCCOc1cc2n(C(C)C)cnc2c(NCc2ccccc2)c1 CHEMBL1277149 COC1C(C)(C)OC(Oc2c(C)c3oc(=O)c(NC(C=Cc4ccccc4)=O)c(O)c3cc2)C(O)C1OC(c1[nH]c(C)cc1)=O CHEMBL1275847 O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(-c3ccc(F)cc3)s1)C2 CHEMBL565997 CCCN1c2ccc(Br)cc2C(O)(CC(=O)c2ccc(CC)cc2)C1=O CHEMBL1336365 Cc1ccc(NC(c2ccccc2)c2c(O)nc3ccccc3n2)cc1 CHEMBL1335683 CCOc1c(C=NNC(=O)CNC(c2ccccc2)=O)cc(Cl)cc1 CHEMBL1336225 c1ccc(CC(c2c[nH]c(C(C(Cl)(Cl)Cl)=O)c2)=O)cc1 CHEMBL1335223 CCCCCOC(=O)C1C(c2ccccc2)C(C(O)=O)C1c1ccccc1 CHEMBL1336263 c1coc(C(Nc2cccc(S(N3CCCCC3)(=O)=O)c2)=O)c1 CHEMBL1334102 CCN1CCN(Cc2ccc(NC(=O)Nc3ccccc3)cc2)CC1 CHEMBL1358973 Cc1csc(NC(=O)CSc2n(CCc3ccccc3)c(-c3ccoc3C)nn2)n1 CHEMBL1336167 O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2)cc1)Nc1cc(Cl)ccc1 CHEMBL1336856 COc1cc(CCN2C(=O)c3c4c(ccc3)cccc4C2=O)c(S(NCCCO)(=O)=O)cc1OC CHEMBL1335935 CCOC(C1=C(C)N=C(C)C(=C(O)OCC)C1C1=CCN(C(OC)=O)C=C1)=O CHEMBL156748 CCCCOC(c1ccc(NC(C(NCCN(C)C)=O)=O)cc1)=O CHEMBL1337610 Cc1c(NC(=O)c2oc(Cn3ncc([N+]([O-])=O)c3)cc2)cccc1 CHEMBL1334131 CCCN1c2ccccc2C(=C2SC(N3CCCCC3)=NC2=O)C1=O CHEMBL1334962 CC(C)NC(CN1c2cccc3c2c(ccc3)C1=O)=O CHEMBL1336905 CC1=CC(C)C(C[N+]2(C)CCCCC2)C(C)C1 CHEMBL1335071 CCCCCCn1c2c(nc1N1CCC(C(N)=O)CC1)n(C)c(=O)n(C)c2=O CHEMBL1334554 CCOc1c(NC(=O)CN2C(=O)NC3(C2=O)CCCCCCC3)cc(OCC)c(N2CCOCC2)c1 CHEMBL1336653 COc1ccc(C(=O)Nc2c(F)cc(F)cc2)cc1OC CHEMBL1335686 Cc1n(CC(=O)Nc2sccn2)nc([N+]([O-])=O)c1Br CHEMBL1335689 CC12CCC3c4c(cc(O)cc4)CCC3C1CCC2(O)c1cn(CC(NC2C(O)CC(OP([O-])(=O)OCC3OC(n4ccc(N)nc4=O)C(O)C3O)(C([O-])=O)OC2C(O)C(O)CO)=O)nn1 CHEMBL1214872 CC12SCC(C(=O)Nc3cccc(S(N4CCCCCC4)(=O)=O)c3)N1C(=O)CC2 CHEMBL1338035 COc1ccc(N2C(=O)CCC2(C#N)c2ccc(OC)cc2)cc1 CHEMBL1300124 Cc1nc(NC(CN2CCN(c3ccccc3F)CC2)=O)sc1C(N(C)C)=O CHEMBL1299202 O=C(c1noc(-c2ccco2)c1)N1CCN(c2ccccc2)CC1 CHEMBL1301589 c1cc2c(cc1)-c1c(C(=O)N3CCCCC3)cccc1C2=O CHEMBL1303660 COc1ccccc1NC(=O)COc1cc2c(cc1)OCO2 CHEMBL1301929 CCC(n1cccc(NC(c2cc(C)on2)=O)c1=O)C(NC(C=CC(=O)OC(C)C)CC1CCNC1=O)=O CHEMBL342122 CCCCN(CC(O)=O)C(C(NS(c1ccc2cc(OC)c(OC)cc2c1)(=O)=O)CCCN=C(N)N)=O CHEMBL283688 Cc1ccc(NC2=NCCCS2)c(C)c1C CHEMBL1303312 Cc1nccc(-c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2)n1 CHEMBL1304786 c1ccc(CC(c2c[nH]c(C(O)=O)c2)=O)cc1 CHEMBL1299710 COc1ccc(NC(C2N(C(c3ccco3)=O)Cc3ccccc3C2)=O)cc1 CHEMBL1304025 C[N+](=Cc1oc([N+](=O)[O-])cc1)[O-] CHEMBL1302283 Cc1ccc(NC(=O)c2ccc3nsnc3c2)c(Cl)c1 CHEMBL1304350 Cc1ccc(S(C2(S(c3ccc(C)cc3)(=O)=O)CCCC2)(=O)=O)cc1 CHEMBL1304587 CCCCCCCC(OC)CC=CCCC(N(C)CC(CC(OC)=CC(N1CC(OC)=CC1=O)=O)=CCl)=O CHEMBL1357867 COc1ccc(CCNC(=O)NC23CC4CC(C2)CC(C3)C4)cc1OC CHEMBL1352777 CCCCN1c2ccc(Br)cc2C(O)(CC(=O)c2ccc(CC)cc2)C1=O CHEMBL1354564 CCOc1c(NC(=O)CN2C(=O)NC3(C(C)CCCC3)C2=O)cc(OCC)c(N2CCOCC2)c1 CHEMBL1355639 CC(C)=CCCC(C)C1CCC2(C)C1(C)CCC1=C2CCC2C(C)(C)C(OC(=O)C)CCC21C CHEMBL1354685 COc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1COCC(F)(F)F CHEMBL1353570 C=CCN(S(c1cccc(C(=O)OCC(c2c[nH]c3ccccc32)=O)c1)(=O)=O)c1c(OC)cccc1 CHEMBL1353829 CCC(C)Cn1c(C=Cc2ccccc2)nc2c1cccc2 CHEMBL1356407 Cc1n(C)n(-c2ccccc2)c(=O)c1N=C(S)NN=CC=Cc1ccccc1 CHEMBL1352825 Cc1cc(NN=Cc2c(Cl)cccc2)nc(NCc2ccccc2)n1 CHEMBL1354006 CCc1ccc(-n2nc(CO)c(C(=O)NCc3ncccc3)n2)cc1 CHEMBL1357901 c1ccc(CC2N=C3N(C2=O)C(SCC(=O)Nc2cc(Cl)ccc2)=Nc2c3cccc2)cc1 CHEMBL1354889 O=C(CSc1nc2ccccc2[nH]1)Nc1ccc2c(c1)CCC2 CHEMBL1353723 c1cnc(N2CCN(C(CCCN3C(=O)c4cccc5cccc(c54)C3=O)=O)CC2)nc1 CHEMBL1353999 CCN1C(CNC(=O)C2CCCN(S(c3cccc4nsnc34)(=O)=O)C2)CCC1 CHEMBL1323993 COc1ccc(CC2N(CC(=O)NCCc3ccccc3)CCc3c2cc(OC)c(OC)c3)cc1OC CHEMBL522957 COC(CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(C3CCCC3)=O)C(=O)C2=CN1CC1CC1)=O CHEMBL1323282 COc1c(NC(=O)CC2COc3ccccc3O2)cc(C)cc1 CHEMBL1323743 COC(=O)c1nn(-c2nc(-c3occc3)cc(C(F)(F)F)n2)cc1 CHEMBL1324788 O=C1Cc2ccccc2Sc2c1cccc2 CHEMBL1324081 CC(OC1CC(OC(C)=O)C2(C)C(OC(C)=O)CCC(C)=CC3OC(=O)C4(C)OC34C(OC(C)=O)C2C1C)=O CHEMBL508718 CC(C(=O)O)c1ccc2c(n(S(=O)(=O)c3ccc(C#N)cc3)c3ccc(Cl)cc32)c1 CHEMBL374782 CC(=O)N1CCC2(CC(=O)c3cc(OCC(=O)N4CCOCC4)ccc3O2)CC1 CHEMBL1324928 CC(O)C(NC(c1ccc(-c2ccccc2)cc1)=O)C(NC(C)C(NC(CCC(O)=O)C(NN)=O)=O)=O CHEMBL1080842 CC1(C)CC2C3=CCC4C5(C)Cc6cnoc6C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1 CHEMBL582862 O=C1NN=C(CCc2ccc(-c3ccccc3)cc2)CC1 CHEMBL525542 CCc1sc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1C CHEMBL1309105 CCC(C(=O)Nc1nc(C)c(C)s1)c1ccccc1 CHEMBL1308122 c1cc(C(OCC(NC2CC2)=O)=O)nc(C(OCC(NC2CC2)=O)=O)c1 CHEMBL1307747 O=P(Nc1ccccc1)(Oc1ccccc1)Oc1ccccc1 CHEMBL1368844 OC(=O)C1C2CC(C1C(NNC(=O)c1cc(Cl)ccc1O)=O)C=C2 CHEMBL1309285 CCOC(=O)N1CCC(N(C(S)=Nc2cc(C)ccc2C)CCN(C)C)CC1 CHEMBL1877096 CC1CCc2nn(CC(=O)NCCCN3CCCCC3)cc2C1 CHEMBL1307679 CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)N4CCN(C)CC4)cc3)c(=O)c2cc1OCC CHEMBL1309918 COC(CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(C3CCCC3)=O)C(=O)C2=CN1CC(C)C)=O CHEMBL1368051 CCOC(=O)C1C(c2ccccc2)C(C(OCC)=O)C1c1ccccc1 CHEMBL1365757 O=C1Nc2c(cccc2)C1Cc1ccccc1 CHEMBL1370026 NC(COc1c(Cl)cc(Cl)cc1)=NO CHEMBL1371050 Cc1cc(=O)oc2c(N)c(O)ccc12 CHEMBL1370010 Cc1cc(C(=O)N2CC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)CCC2)no1 CHEMBL1364892 COc1ccc(N2C(=O)CCC2(C#N)c2ccc(Br)cc2)cc1 CHEMBL1370620 O=C(NCc1cccs1)Nc1ccc2c(c1)OCO2 CHEMBL1368274 Cn1nnnc1Sc1ncnc2scc(-c3ccccc3)c12 CHEMBL1371147 CC(=O)NC(Cc1ccc(O)cc1)C(NC1C(=O)NC(C(C)O)C(=O)N2CCCC2C(=O)NC(C(O)=O)CSSC1)=O CHEMBL1790844 c1ccc2c(c1)C(=O)N(CCCCC13Cc4c5c(cccc5)ccc4C(O1)C1=C(O3)CCCC1=O)C2=O CHEMBL1364465 Cc1noc2ncnc(Sc3c(Cl)cccc3Cl)c12 CHEMBL1365425 c1coc(C(=O)N2CCN(C(CSc3nn(-c4ccc(Cl)cc4)c(=S)s3)=O)CC2)c1 CHEMBL1365088 CC=CC(O)c1cc2c(cccc2)cc1 CHEMBL1368938 c1cc2c(nc(CCC3NCCCC3)cc2)cc1 CHEMBL1371311 c1ccc(CSc2oc(-c3cnccc3)nn2)cc1 CHEMBL1364726 CCCCc1n(CC)c(SCC(=O)Nc2sccn2)nn1 CHEMBL1365816 O=C(N1CCN(c2ncccn2)CC1)c1sc2cccc(F)c2c1Cl CHEMBL1365834 CC1CCN(c2nnc(-c3cccs3)c3ccccc23)CC1 CHEMBL1367779 Cc1nc(NC(CN2CCN(c3cccc(Cl)c3)CC2)=O)sc1C(N(C)C)=O CHEMBL1369616 CC(Nc1cc2sc(NC(COc3ccccc3C)=O)nc2cc1)=O CHEMBL1350475 c1ccc(C(=O)c2cc3nc(-c4ccc(NC(c5c(F)cccc5)=O)cc4)[nH]c3cc2)cc1 CHEMBL1346239 CCOC(=O)C1=C(O)C(=Cc2cccc(OC)c2)N=C1C CHEMBL1350360 COCCC(N1CCC(Oc2ccc(C(N3C(COC)CCCC3)=O)cc2)CC1)=O CHEMBL1346488 Cc1ccc2c(c1)c(C)nc(NC1=NCN(CCN3CCOCC3)CN1)n2 CHEMBL1346702 CCCC1(C(O)=O)NC(c2c(O)cccc2)C2C1C(=O)N(Cc1ccccc1)C2=O CHEMBL1349043 C=CCc1c(O)c(C=NNC(=O)C(C)Nc2ccc(C)cc2)ccc1 CHEMBL1344495 CCOC(=O)c1c(-c2cccc(N)c2)c(C(OCC)=O)c(C)nc1C CHEMBL1344802 c1coc(CN(CC(=O)NCc2ccccc2)C(=O)CNS(=O)(=O)c2ccc(F)cc2)c1 CHEMBL1343013 Cc1ccc(CNC(=O)C=Cc2ccc(S(NCc3ccco3)(=O)=O)cc2)cc1 CHEMBL1312531 COc1ccc(C2(CNC(=O)c3ccccc3)CCOCC2)cc1 CHEMBL1347515 COc1c(O)cc(C(N(c2ccc(C(C)=O)cc2)C(Cn2nnc3ccccc23)=O)C(NC(C)(C)C)=O)cc1 CHEMBL1349754 Cc1c(C(=O)OCc2oc(-c3ccccc3)nn2)c(-c2c(F)cccc2Cl)no1 CHEMBL1315553 c1cc(S(N2CCCC2)(=O)=O)cc2oc(=O)n(CC(=O)N3CCCC3)c12 CHEMBL1311442 COc1ccc(CCNC(=O)c2nc(SCc3ccc(F)cc3)ncc2Cl)cc1OC CHEMBL1315586 CCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(OC)c(OC)c1)C2 CHEMBL1313908 O=[N+]([O-])c1ccc(NCc2ccc(Cl)cc2)c2ccncc12 CHEMBL1318412 CCCCN(C)C(=O)Cn1c2ccccc2nc1C1CC(=O)N(c2ccc(C)cc2)C1 CHEMBL1317644 COc1ccc(CCNC(=O)c2nc(SCc3ccccc3F)ncc2Cl)cc1OC CHEMBL1317948 CCOC(=O)c1[nH]c2cc3c(cc2c1CCCN1C(=O)c2ccccc2C1=O)OCCO3 CHEMBL1325938 Cc1ccc(NC(=O)Cn2cc(S(c3ccc(C)cc3)(=O)=O)c(=O)c3c2cc2c(c3)OCO2)cc1 CHEMBL1325820 CCCCN1c2ccccc2C(=C2SC(N3CCCCC3)=NC2=O)C1=O CHEMBL1351610 Cc1ccc(S(c2nc(S(c3ccccc3)(=O)=O)sc2N2CCN(CCO)CC2)(=O)=O)cc1 CHEMBL1327731 CCN(C(COC(c1ccc(C=O)cc1)=O)=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O CHEMBL1328212 Clc1ccc(-[n+]2cc(-c3ccc(Br)cc3)n3c2CCCCC3)cc1 CHEMBL1327863 CCCC(C)NC(=O)c1ccc2[nH]c3c(c2c1)CC(C)CC3 CHEMBL1351810 COc1cc2nc(-c3cc(NC(=O)CSc4ccc(Cl)cc4)c(C)cc3)oc2cc1 CHEMBL1333382 CCSc1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(C)CC1.OC(CC(O)C(O)=O)=O.OC(CC(O)C(O)=O)=O CHEMBL1326247 Cc1ccc2c(O)c(C)c(O)nc2n1 CHEMBL1328002 C=CCNC(=O)CN1c2c3c(cccc3C1=O)ccc2 CHEMBL1330910 O=C(CN1C2CC(O)(c3cccnc3)CC1CC2)Nc1ccc2c(c1)OCO2 CHEMBL1332380 CCOc1ccccc1N(C(c1snc(C(N)=O)c1N)=O)C(c1occc1)C(NCCC(C)C)=O CHEMBL1332051 Oc1c(CN2CCN(c3ccccc3)CC2)cc(Br)c2c1nccc2 CHEMBL1332450 CCOC(C(NC(=O)OC(C)C)(Nc1nccs1)C(F)(F)F)=O CHEMBL1332820 CC(C)NC(c1c(NC(C=Cc2cccc([N+]([O-])=O)c2)=O)cccc1)=O CHEMBL1351052 COc1cc(OC)c(NC(Cn2c(C)c3cnn(-c4ccccc4)c(=O)c3c2C)=O)cc1 CHEMBL1325448 CCN(CC)C(c1sc(NC(Cc2ccccc2)=O)c(C#N)c1C)=O CHEMBL1350993 CCOC(C(O)=CC(c1cn(Cc2c(C)c(C)ccc2)c2cccc(O)c12)=O)=O CHEMBL1270393 CCOc1ccc(S(NCCC(=O)NCC2COc3ccccc3O2)(=O)=O)cc1 CHEMBL1333301 COC(CC(C(=O)NO)CCN(C)CCCc1cc(C)c(F)cc1)c1ccc(F)cc1 CHEMBL1271003 Cc1ccc(C(OCC(=O)N2CCOCC2)=O)cc1 CHEMBL1333150 CCC(Oc1ccccc1)C(=O)Nc1cc(Cl)ccc1-n1cncn1 CHEMBL1319872 CCN(CC)S(c1cc(NS(c2ccc(OC)cc2)(=O)=O)c(N2CCOCC2)cc1)(=O)=O CHEMBL1319935 CN(C)c1ccnc(O)c1C#N CHEMBL1325785 C=C1C(C)C(C(C)C)OC1=O CHEMBL1269625 CCCCOc1ccc2n(Cc3c(CC)cc4c(c3)OCO4)c(C(O)=O)c(Cc3cccc(C(O)=O)c3)c(=O)c2c1 CHEMBL1271586 Cc1ccc(SCCC(OCC(NCC2CCCCC2)=O)=O)cc1 CHEMBL1320955 CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(OC)cc3)cc2)CC1 CHEMBL1321345 CCn1cc(C2=NOC(C(=O)Nc3cc(C)nn3-c3ccccc3)C2)c(C)n1 CHEMBL1321856 Cc1c(C#N)c(=O)n(-c2cccc(Cl)c2)c(C)c1 CHEMBL1326573 COc1ccc(S(N2CCN(c3ncccc3)CC2)(=O)=O)cc1OC CHEMBL1326579 ClC1=C(N2CCN(c3ccccc3)CC2)C(=O)N(c2cc(Cl)c(Cl)cc2)C1=O CHEMBL1272155 CCCCCOc1ccc2n(Cc3c(CC)cc4c(c3)OCO4)c(C(O)=O)c(Cc3cccc(C(O)=O)c3)c(=O)c2c1 CHEMBL1269101 c1ccc(S(CCN2c3c(cccc3)C(=O)C2=O)(=O)=O)cc1 CHEMBL1321928 CCOC(C(O)=CC(=O)c1cn(Cc2c(C)cccc2C)c2cccc(O)c12)=O CHEMBL1270586 NC(=O)c1ccccc1-c1cc(Nc2ccc(OC(F)(F)F)cc2)ncn1 CHEMBL1258809 C=CCOc1ccc(C2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)C)cc1 CHEMBL1257467 Nc1n(-c2cccc(C(F)(F)F)c2)c(=S)[nH]c(=O)c1 CHEMBL1340176 Oc1c(C(Nc2ccccc2)c2ccccc2)nc2c(n1)cccc2 CHEMBL1339764 CCCCSc1nc2c(cc1C#N)CCC2 CHEMBL1322220 CCc1cc2n(Cc3cccc(OC)c3)c(=O)oc2cc1 CHEMBL1257585 Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4ccccc4Cl)cc3)cc2)c(Cl)c1 CHEMBL1257228 COc1c(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)ccc(-c2ccccc2Cl)c1 CHEMBL1257229 COC(CC(C(=O)NO)CCN(C)CCCc1ccccc1)c1ccc(F)cc1 CHEMBL1270905 COc1ccc(C2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)C)cc1 CHEMBL1258404 OCCSc1c2c(cccc2)nc(-c2cnccc2)n1 CHEMBL1341362 Cc1c(O)c(C)c2c(c1O)C(=O)C(O)C(c1ccccc1)O2 CHEMBL1271155 CCOC(c1c(C)c(C)sc1NC(CSc1nc(O)c(C)nn1)=O)=O CHEMBL1338974 c1coc(C(N2C(C(Nc3ccccc3)=O)Cc3c(cccc3)C2)=O)c1 CHEMBL1322576 CCc1nn(CC(N2CCC(C(N)=O)CC2)=O)c(=O)c2cc3occc3n12 CHEMBL1340981 c1cc2c(nc(C(OC3C(=O)OCC3)=O)cc2)cc1 CHEMBL1359706 CC(C)(C)C(=O)OCC1COC(=O)C(c2ccc(Cl)cc2)=C1 CHEMBL1287992 Cc1c2cccc(F)c2oc1C(=O)N(C)C(C)c1ncccc1 CHEMBL1359275 CCN=C(S)N(c1ccccc1)Cc1c(C)noc1C CHEMBL1360215 Cc1cccc(-n2c(N)cc(=O)[nH]c2=S)c1 CHEMBL1362757 Cc1c(N=C2c3c(cccc3)NC2=O)c(C)ccc1 CHEMBL1360358 Cc1c(C(=O)NCCN2C(=O)SC(=Cc3cccnc3)C2=O)cccc1[N+]([O-])=O CHEMBL1359608 C#CCOc1ccc(C(=O)C=Cc2c(Cl)cc(Cl)cc2)cc1OC CHEMBL1289773 c1coc(C(=O)N2CCN(C(c3ccccc3OCc3ccc(Cl)cc3)=O)CC2)c1 CHEMBL1361723 CC(=O)OCC1COC(=O)C(c2ccc(Cl)cc2)=C1 CHEMBL1288625 CC(C)C(C)NC(COC(=O)c1nc(C(OCC(NC(C(C)C)C)=O)=O)ccc1)=O CHEMBL1338628 COc1c(CN(C)CC(=O)Nc2c(F)cc(Cl)cc2)cccc1 CHEMBL1360752 CC(SCCC(Nc1ccccc1)=O)=O CHEMBL1378951 COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)c(OC)cc1)C2 CHEMBL1380450 CCC(Sc1[nH]c2c(cccc2)n1)C(=O)Nc1cc(C)on1 CHEMBL1364025 COc1cc2c(cc1)nc(-c1ccccc1)nc2SCC(=O)NCC1OCCC1 CHEMBL1377586 Clc1ccc(OCCn2ccnc2)cc1Cl CHEMBL1375511 CC(C)CC(NC(C1CCC(CNC(C2CCCN2C(OC(C)(C)C)=O)=O)CC1)=O)C(O)=O CHEMBL1379034 COc1ccc(N(CC(NC2CCCCC2)=O)C(CCCC(Nc2ncccc2)=O)=O)c(OC)c1 CHEMBL1376107 CCCCCC(O)CCCC(=O)O CHEMBL1373782 ClC1=C(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C(=O)N(c2ccc(Cl)c(Cl)c2)C1=O CHEMBL1375917 COc1ccc2c(c1)CCc1c(C(=O)N3CCCCCC3)noc1-2 CHEMBL1374043 CC(C)(NCc1sccc1)CO CHEMBL1379975 COc1ccc(CNC(=O)CN2C(=O)NC3(CCCc4sccc43)C2=O)cc1 CHEMBL1378779 CCCCN(C)CCNC(=O)Cn1ncc2c(=O)oc3c(cc(C)cc3)c12 CHEMBL1379720 CN1CCN(c2c(NC(=O)c3c4ccccc4nc(O)c3)cc(Cl)cc2)CC1 CHEMBL1378900 CC(NC(COC(CCc1nc(O)c2c(cccc2)n1)=O)=O)c1ccccc1 CHEMBL1376766 COCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C)C3 CHEMBL1379378 Fc1ccc(CSc2oc(-c3cccnc3)nn2)cc1 CHEMBL1374333 COc1c(S(Nc2c(Cl)ccc(Cl)c2)(=O)=O)cc(C)cc1 CHEMBL1374892 Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2cnccc2)cnn1-c1ccccc1 CHEMBL1380243 Cn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1C(F)(F)F CHEMBL1388546 COc1cc(NC(c2ccco2)=O)ccc1NC(c1ccccc1Cl)=O CHEMBL1385271 CN(C)S(c1ccc(C(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)cc1)(=O)=O CHEMBL1380089 CN(C)C=CC(=O)c1cccc([N+]([O-])=O)c1 CHEMBL1381565 CN(C)c1ccc(CC2c3ccccc3NC2=O)cc1 CHEMBL1373282 CCCCOc1ccc(C2N(CCCC)C(=O)CN(C3CCCCC3)C2=O)cc1 CHEMBL1373291 OCCNc1c(C(O)=O)cc([N+]([O-])=O)cc1 CHEMBL1387795 CC(=O)NS(c1ccc(NC(=S)NC(C(C)C)=O)cc1)(=O)=O CHEMBL1385688 Cn1nc(C(C)(C)C)c([N+]([O-])=O)c1C(Nc1ccccc1)=O CHEMBL1382356 Cc1sc2nc(SCCN(C)C)n(-c3ccccc3)c(=O)c2c1-c1ccc(F)cc1 CHEMBL1382003 COc1cc2c(cc1OC)CN(Cc1ccccc1)CC2 CHEMBL1374085 CCC(C)C(NC(C1CCC(CNC(C2CCCN2C(OC(C)(C)C)=O)=O)CC1)=O)C(O)=O CHEMBL1389375 COc1c(NC(N2CCCC(CNC(c3c(Cl)cccc3)=O)C2)=O)cccc1 CHEMBL1388872 COc1c(Cl)cc(N(C)S(c2cccc(C(OCC(c3c[nH]c4ccccc34)=O)=O)c2)(=O)=O)c(OC)c1 CHEMBL1386280 COc1ccc(OCC(O)Cn2c(NCCO)nc3n(C)c(=O)n(C)c(=O)c23)cc1 CHEMBL1396311 CCC(=O)N(Cc1cc2c(nc1O)c(C)ccc2)c1c(OC)cccc1 CHEMBL1382340 CC(=O)c1ccc(N2CCN(S(c3c(C(N4CCCC4)=O)c(C)n(C)c3C)(=O)=O)CC2)cc1 CHEMBL1387840 COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)NC3(C#N)CCCCC3)C2=O)cc1 CHEMBL1396278 O=C(Nc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccccc1 CHEMBL1393050 CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OS(c1ccccc1)(=O)=O CHEMBL1390704 FC(F)(F)c1ccc(Oc2cccnc2[N+]([O-])=O)c([N+]([O-])=O)c1 CHEMBL1390717 CCc1sc2ncnc(SCC(=O)Nc3noc(C)c3)c2c1 CHEMBL1391359 COC(=O)CSc1ccc2n(n1)c(-c1ccc(F)cc1)nn2 CHEMBL1393508 Cc1cc(NC(=O)C2CC(c3c(F)cccc3Cl)=NO2)n(-c2ccccc2)n1 CHEMBL1391639 Cc1csc(NC(=O)c2ccc(S(N(C)c3ccccc3)(=O)=O)cc2)n1 CHEMBL1389623 N#Cc1ccc(C(OCC(N2CCOCC2)=O)=O)cc1 CHEMBL1386001 CCOC(c1n(C)c(C)c(C(Nc2ccc3c(c2)OCO3)=O)c1C)=O CHEMBL1383719 Cc1cccc2cc(CN(S(c3c4c(ccc3C)nsn4)(=O)=O)Cc3ccco3)c(O)nc21 CHEMBL1392113 COc1ccc(C(Nc2sc3c(c2C(NCc2ccco2)=O)CCCC3)=O)cc1OC CHEMBL1399410 COc1ccc(Nc2nccc(-c3ccc([N+](=O)[O-])cc3)n2)cc1 CHEMBL1401542 CC(=O)c1cc(NC(=O)Nc2cccnc2)ccc1 CHEMBL1402141 Cc1ccc(-n2nc(CO)c(C(=O)NCc3ncccc3)n2)cc1 CHEMBL1397693 CCc1c(C)sc2c1CCN(Cc1ccc(C#N)cc1)C2c1ccccc1 CHEMBL1397901 Cc1ccc(S(Nc2cc(-c3ccc(Cl)cc3)nn2C)(=O)=O)cc1 CHEMBL1402200 Cn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1C1CC1 CHEMBL1404348 Cc1ccc2[nH]c3c(=O)n(CC(=O)N4CCCCC4)ncc3c2c1 CHEMBL1398291 O=C(Nc1cc(Cl)ccc1-n1cncn1)c1cn2ccccc2n1 CHEMBL1398388 CCc1ccc2c(c1)c(C)nc(NC1=NCN(CCN3CCOCC3)CN1)n2 CHEMBL1401072 c1cc2ncn(CCC(O)=O)c(=O)c2cc1 CHEMBL1400834 CCCCNC(=O)CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O CHEMBL1404845 c1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccccn2)cc1 CHEMBL1401466 Nc1ccccc1OCP(=O)(c1ccccc1)c1ccccc1 CHEMBL1405811 CCCN(CC(Nc1ccc(F)c(F)c1F)=O)C(c1ccc(N2C(=O)CCC2)cc1)=O CHEMBL1399341 Cc1cccc(COc2coc(CN3CCN(C(c4ccco4)=O)CC3)cc2=O)c1 CHEMBL1409709 c1coc(CNS(=O)(=O)c2ccc(C=CC(=O)NCc3cc(Cl)ccc3)cc2)c1 CHEMBL1414252 CCOc1cc(C=C(C#N)C(N)=O)ccc1OS(c1ccccc1)(=O)=O CHEMBL1410096 CCN1CCN(C2=NC(=O)C(=Cc3oc(C)cc3)S2)CC1 CHEMBL1412911 CCOc1cc2[nH]c(=S)n(Cc3ccc(C(NCCN(CC)CC)=O)cc3)c(=O)c2cc1OCC CHEMBL1397841 CC(C)=NOC(C)c1cc(-c2c(C)cc(C)cc2C)no1 CHEMBL1409756 c1csc(C(=O)N2CCN(c3ccc([N+]([O-])=O)cc3F)CC2)c1 CHEMBL1413211 COC(Nc1ccc(S(N(C)C)(=O)=O)cc1)=O CHEMBL1402114 COc1c(C=CC(=O)c2ccc(Cl)cc2)cccc1 CHEMBL1400132 CCOc1ccc(C(C2CCN(C(=O)c3ccccc3C(O)=O)CC2)=O)cc1 CHEMBL1406261 CCC(C)(C)c1ccc2c(c1)C(=O)c1c(cccc1)C2=O CHEMBL1412015 Cc1ccc(NC(=O)Cn2cnc3c(c2=O)ccc([N+]([O-])=O)c3)c(Cl)c1 CHEMBL1410180 CCOC(=O)C1=C(O)C(=Cc2ccc(OC)c(OC)c2)N=C1C CHEMBL1410547 COc1c(NC(=O)C2C3CC(C2C(=O)O)C=C3)cc([N+]([O-])=O)cc1 CHEMBL1410896 COc1ccc(CC(=O)Nc2c3c(cccc3)ccc2)cc1OC CHEMBL1410918 c1cc(F)c(OCC(Nc2cnn(CCCC(O)=O)c2)=O)cc1 CHEMBL1408591 Cc1oc(CN(C(=O)COc2cc([N+]([O-])=O)ccc2)c2ncccc2)cc1 CHEMBL1410714 COc1cc(NS(=O)(=O)c2ccc(NC(=O)C=CC(O)=O)cc2)nc(OC)n1 CHEMBL1406902 COC(CC1N(C(c2ccccc2)=O)CCNC1=O)=O CHEMBL1412608 CSc1ccc(CCNC(C(C)n2nc(C)c3sc4ccccc4c3c2=O)=O)cc1 CHEMBL1412891 O=C1CCC(c2ccccc2)(c2ccccc2)CC1 CHEMBL1399066 COc1ccc(Nc2nccc(-c3cc(N)ccc3)n2)cc1 CHEMBL1406948 COCCSc1ccccc1C(=O)Nc1cc(C)on1 CHEMBL1411084 COc1cc(NC(CCNC(Cn2ccc3c(c2=O)cccc3)=O)=O)ccc1 CHEMBL1411219 CCn1cnc2n(Cc3ccccc3)c(=O)n(CC(=O)N3CCc4ccccc43)c(=O)c12 CHEMBL1415446 CCOc1ccc(C2C(C#N)=C(C)N=C3C2=C(O)c2ccccc23)cc1 CHEMBL1422448 O=C(OCc1oc(-c2ccccc2)nn1)c1ccc(CO)cc1 CHEMBL1418043 CS(N1CCC2(CCCN(Cc3ccc(C#N)cc3)C2)CC1)(=O)=O CHEMBL1416452 Nn1c(Cc2c3c(cccc3)ccc2)nnc1SCC(=O)N1CC(=O)Nc2c1cccc2 CHEMBL1420723 Cc1cc(C)nc(N(C#N)Cc2ccc(Br)cc2)n1 CHEMBL1420530 CC1N(C(S)=NCc2occc2)C(C)CCC1 CHEMBL1416467 COc1ccc(OC)c(C=CC(=O)Nc2cccc(S(N3CCCC3)(=O)=O)c2)c1 CHEMBL1418465 CC(=O)Nc1ccc(S(Nc2nc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)(=O)=O)cc1 CHEMBL1414016 N#Cc1cc2c(nc1SCC1COc3ccccc3O1)CCC2 CHEMBL1418786 COc1ccc(C=NNc2nc(O)c(Cc3ccccc3)nn2)cc1OC CHEMBL1413659 O=C(NCCN1CCCC1)Cn1c2ccccc2nc1C(F)(F)F CHEMBL1416774 COC(c1c(C)c(C)sc1NC(CSc1nc(O)c(C)nn1)=O)=O CHEMBL1414854 CCCC(C(O)=O)CCC(Nc1cc([N+]([O-])=O)ccc1O)=O CHEMBL1420825 Cc1ccc(C2(c3noc(CN4CC(C)OC(C)C4)n3)CCCC2)cc1 CHEMBL1415078 CC(O)CNCCNCc1cccs1 CHEMBL1429529 O=C(N1CCN(c2ncccn2)CC1)c1sc2ccccc2c1Cl CHEMBL1426972 COC(=O)C(C)Sc1nn2c(cc1)nnc2-c1ccc(F)cc1 CHEMBL1426716 Cc1onc(NC(=O)CSc2ncnc3sccc23)c1 CHEMBL1429455 c1csc(-c2nnc(N3CCCCCC3)c3ccccc23)c1 CHEMBL1426980 c1cc(Cl)c(NC(=O)Cn2cnc3cc([N+]([O-])=O)ccc3c2=O)cc1 CHEMBL1427771 COc1ccc2c(c1)CCc1c(C(=O)N3CCCC3)noc1-2 CHEMBL1423438 COc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1CO CHEMBL1430159 O=C(NC(=S)Nc1ccccc1Br)C1CCCC1 CHEMBL1429992 COc1ccc(CCN2C(=NC(=O)C(C)C)SC3C2CS(=O)(=O)C3)cc1OC CHEMBL1423862 c1ccc(S(=O)(=O)c2ccc(C(=O)N3CCc4ccccc4C3)cc2)cc1 CHEMBL1428318 CCOc1ccccc1N(C(c1occc1)C(NC1CCCC1)=O)C(c1snc(C(N)=O)c1N)=O CHEMBL1431076 OC(=O)C1C2CC(C1C(=O)NNC(=O)c1ccccc1O)C=C2 CHEMBL1429075 COc1ccc(C=CC(=O)Nc2ccccc2)cc1S(N1CCOCC1)(=O)=O CHEMBL1416943 CCCN(Cc1nc(-c2ccc(Cl)cc2)no1)CC1CCCO1 CHEMBL1429147 COc1c(S(=O)(=O)Nc2c(Br)ccc(C)c2)cc(NC(C(C)NC(N)=O)=O)cc1 CHEMBL1426315 Cc1nn(C(C)C(NCCc2ccccc2)=O)c(=O)c2c3c(sc12)cccc3 CHEMBL1436349 CN(C)S(c1ccc(NC=O)cc1)(=O)=O CHEMBL1432328 O=C(Nc1cccnc1)c1cc(-c2ccc(F)cc2)on1 CHEMBL1426330 N=C(CC(=O)Nc1cc(Cl)c(F)cc1)NOC(=O)c1cccs1 CHEMBL1432592 CCCCc1n(C)c(SCC(=O)Nc2sccn2)nn1 CHEMBL1438004 Cc1ccc(NC(=O)c2[nH]cc(S(N3CCCCC3)(=O)=O)c2)cc1C CHEMBL1436199 COc1ccc(NC(CC(C)S(c2c(C)cc3c(c2)OCC(=O)N3)(=O)=O)=O)cc1OC CHEMBL1437760 CC(C)Cn1c(N)c(C(COC(CCNS(c2ccccc2)(=O)=O)=O)=O)c(=O)n(C)c1=O CHEMBL1434693 Cc1onc(NC(=O)CS(c2cn(Cc3cccc(Cl)c3)c3c2cccc3)(=O)=O)c1 CHEMBL1438248 Clc1ccc(NNc2ccnc3cc(Cl)ccc32)cc1 CHEMBL1429042 CCc1c(C)sc2c1CCN(Cc1ccccc1)C2c1ccccc1 CHEMBL1434829 CCCSC(=N)NN=Cc1c(O)cccc1 CHEMBL1439311 CS(c1ccc(C(=O)N2CCc3ccccc3C2)cc1)(=O)=O CHEMBL1438899 Cc1ccc2ncc3c(-c4ccccc4)nn(CC(=O)NC4CCCCC4)c3c2c1 CHEMBL1433667 CCOC(=O)c1sc2nc(C)nc(Nc3ccc(OC)cc3)c2c1C CHEMBL1437836 CCOC(c1c(C)c(C(OCC)=O)n(C)c1C)=O CHEMBL1431187 Cc1ccc(C)c(Cn2c3sc4c(c3c(=O)n(-c3ccccc3)c2=O)CCCC4)c1 CHEMBL1434210 Cc1cc2c(oc(=O)c3cnn(CC(=O)N4CCN(c5ccccc5F)CC4)c32)cc1 CHEMBL1437642 COc1ccccc1N(C)S(=O)(=O)c1ccc(C(OCC(NCc2cccs2)=O)=O)cc1 CHEMBL1455372 O=C(Nc1ccc(Cl)cc1)C1CC(=O)Nc2ncnn21 CHEMBL1451598 COCCNC(C1(CC(C)C)N(C(c2ccccc2)=O)CC=C1)=O CHEMBL1435859 Cc1nc(SC(C)C(=O)NC2CCCC2)c(C#N)c(C)c1C CHEMBL1434076 [O-][N+](c1cccc(NN=Cc2c(O)ccc([N+]([O-])=O)c2)c1)=O CHEMBL1452458 COc1ccc(OC)c(CNCCNC(=O)c2ccco2)c1 CHEMBL1454152 Sc1n[nH]c(-c2c(Cl)cccc2)n1 CHEMBL1448063 COc1c(N(Cc2cc3c(nc2O)c(C)ccc3)C(=O)C(C)C)cccc1 CHEMBL1454494 CC(=O)Nc1ccc(NC(C(C(C)C)NS(c2cccc3nsnc32)(=O)=O)=O)cc1 CHEMBL1452276 COc1ccc(OC)c(N2C(=O)CC(Cc3cc(C)cc(C)c3)C2=O)c1 CHEMBL1452748 CNc1nc2n(C)c(=O)n(C)c(=O)c2n1CC(O)COc1ccc(OC)cc1 CHEMBL1448464 Cc1ccc(OCc2n(-c3ccccc3)c(S)nn2)cc1 CHEMBL1454602 CCOC(C(C1N(C(OC)=O)C(C)=Cc2ccccc21)c1cc(OC)c(OC)cc1)=O CHEMBL1436558 CCOC(=O)c1[nH]c2ccc(OCC)cc2c1CCCN1C(=O)c2ccccc2C1=O CHEMBL1438657 CC(NC(=O)Cn1c(=O)nc(-c2ccccc2)c2cc(Cl)ccc12)CCc1ccccc1 CHEMBL1455215 COc1ccc(OC)c(N2C(=O)CC(Cc3ccc(C)cc3)C2=O)c1 CHEMBL1450900 COc1ccc(-c2nn3c(=O)cc(CN4CCN(C(Nc5c(C)ccc(C)c5)=O)CC4)nc3s2)cc1 CHEMBL1454880 O=C(NC12CC3CC(C1)CC(C2)C3)N1CCCC(CO)C1 CHEMBL1454694 COc1cc(C(NNC(c2ccc(F)cc2)=O)=O)ccc1OCC(N1CCOCC1)=O CHEMBL1453447 CN(S(=O)(=O)c1ccc(C(Nc2nccs2)=O)cc1)c1ccccc1 CHEMBL1451694 CC1N(C(S)=NCc2occc2)CCCC1 CHEMBL1466499 COC(=O)C(C)Sc1nn2c(cc1)nnc2-c1cccc(F)c1 CHEMBL1466373 CCOC(=O)c1sc2nc(C)nc(Nc3ccccc3)c2c1C CHEMBL1472471 CC(c1cccc(NC(C2CCN(S(c3c(C)n[nH]c3C)(=O)=O)CC2)=O)c1)=O CHEMBL1472216 CCCN1CCN(S(=O)(=O)c2cn(C)nc2C)CC1 CHEMBL1470621 Nc1ccc(C2(c3ccc(N)cc3)CCCCC2)cc1 CHEMBL1472545 CCOC(=O)CSc1nn2c(cc1)nnc2-c1ccccc1 CHEMBL1471273 Cc1nc2n(cnn2)c(Nc2c(C)c(C)ccc2)c1 CHEMBL1473416 c1cnc(N2CCN(C(CCCN3C(=O)c4c5c(ccc4)cccc5C3=O)=O)CC2)cc1 CHEMBL1450043 CC(C)CC(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1 CHEMBL1472999 COc1ccc(OC)c(CNC(=O)C2CCCN(S(=O)(=O)N3CCC(C)CC3)C2)c1 CHEMBL1471382 c1ccc(C=Cc2nc3c(n2CC(C)C)cccc3)cc1 CHEMBL1469748 COc1ccccc1N1CCN(C(=O)c2noc(-c3ccco3)c2)CC1 CHEMBL1471462 Cc1ccc(S(c2nc(S(c3ccc(C)cc3)(=O)=O)c(N3CCN(CCO)CC3)s2)(=O)=O)cc1 CHEMBL1450685 C=CCc1c(O)c(C=NNC(=O)C(C)Nc2cc(C)ccc2)ccc1 CHEMBL1450688 C=CC1=C(C(O)=O)N2C(=O)C(NC(C(N=O)c3csc(N)n3)=O)C2SC1 CHEMBL1456124 O=C1Cc2ccccc2Sc2c1cc(O)cc2 CHEMBL1465573 CCC1COC(=C([N+](=O)[O-])C(=C(Cl)Cl)Cl)N1 CHEMBL1467870 COc1ccc(-n2c(S)nnc2COc2ccc(C)cc2)cc1 CHEMBL1469913 COC(=O)C(Nc1nccs1)(OC)C(F)(F)F CHEMBL1465966 Cc1c(O)nc2ncccc2c1O CHEMBL1456733 CC(Nc1ccc(S(NCCC(NCC2COc3ccccc3O2)=O)(=O)=O)cc1)=O CHEMBL1459340 COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccccn2)cc1 CHEMBL1458890 CCOC(C1CCN(C(=O)Cn2nc(CC)n3c4ccoc4cc3c2=O)CC1)=O CHEMBL1472718 COc1ccc2c(nc(SCC(=O)N(C)C3CCS(=O)(=O)C3)cc2-c2ccccc2)c1 CHEMBL1459274 O=C1CCCC=C1C(O)CCCCBr CHEMBL1457610 CC(C)CC1(C(O)=O)NC(c2c(O)cccc2)C2C1C(=O)N(C(C)C)C2=O CHEMBL1464570 CC(C)(C)OC(=O)NCCc1oc(SCc2ccccc2)nn1 CHEMBL1467143 CC(c1c(C)[nH]c(C(CSc2ncnc3sc(-c4ccccc4)cc23)=O)c1C)=O CHEMBL1460179 CCCCC(C(O)=O)CCC(Nc1cc([N+]([O-])=O)ccc1O)=O CHEMBL1460431 O=C(CN1C(=O)NC2(C1=O)CCCCCCC2)Nc1ccc(Br)cc1 CHEMBL1457440 OCCCNc1ncnc2sc(-c3ccccc3)cc12 CHEMBL1458545 CCN(S(c1cc(-c2nc3n(n2)Cc2ccccc2-3)ccc1)(=O)=O)CC CHEMBL1460837 COc1ccc(C=CC(=O)Nc2cccc(S(N3CCCC3)(=O)=O)c2)cc1OC CHEMBL1458334 COc1ccc(NC(=O)CSc2nnnn2C2C3C=CC(C3)C2)cc1 CHEMBL1458595 Cc1ccc(Oc2c([N+]([O-])=O)cc(C(F)(F)F)cc2)c([N+]([O-])=O)n1 CHEMBL1445954 CCOc1ccc(C(NC2CCN(C(Nc3ccccc3OC)=O)CC2)=O)cc1 CHEMBL1444273 COc1ccc(CNC(C(NC(C)=O)C(Nc2ccc(C(C)C)cc2)=O)=O)cc1 CHEMBL1444509 Cc1c2cc(Cl)ccc2[nH]c1C(=O)NN=Cc1ccc(Cl)cc1 CHEMBL1460379 O=C(c1cc(Cl)ccc1)NC(C(Cl)(Cl)Cl)NC(=S)Nc1c(Cl)cccc1 CHEMBL1442742 COc1ccc(CCN2C(=NC(C)=O)SC3C2CS(=O)(=O)C3)cc1OC CHEMBL1440417 COc1ccc(CN2CCC(=O)N(C(CO)c3ccccc3)CC2)cc1 CHEMBL1444766 CCC(NC(=S)Nc1ccc(S(NC(C)=O)(=O)=O)cc1)=O CHEMBL1447662 c1ccc(SCCC(OCC(NC2C(C)C(C)CCC2)=O)=O)cc1 CHEMBL1456519 CCCCCCNCC(=O)N1CCC(Cc2ccccc2)CC1 CHEMBL1464185 c1ccc2c(c1)OCC(C(=O)Nc1ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc1)O2 CHEMBL1440841 COc1ccc(C=CC(=O)Nc2ccc(C)cc2)cc1S(N1CCOCC1)(=O)=O CHEMBL1464068 Cc1ccc(S(NCCC(C)C)(=O)=O)cc1[N+]([O-])=O CHEMBL1439648 COc1ccc(C(=O)N(C)Cc2nocc2)cc1OC1CCN(C(C)C)CC1 CHEMBL1444219 CCOC(c1cccc(NC(c2oc3c(c2C)-c2[nH]ncc2CC3)=O)c1)=O CHEMBL1444229 CCCNC(=O)NC(C)C12CC3CC(C1)CC(C2)C3 CHEMBL1444163 c1coc(C(=O)N2CCN(C(CSc3nn(-c4ccc(F)cc4)c(=S)s3)=O)CC2)c1 CHEMBL1489011 CCSc1ccccc1C(=O)Nc1cc(C)on1 CHEMBL1487551 Cc1ccc(-n2c(SCC(NCCN3C(=O)CSC3=O)=O)nnc2-c2cccc(C)c2)cc1 CHEMBL1444705 CCOC(=O)C1=C(CS(c2ccccc2)(=O)=O)NC(=O)NC1c1cc(OC)c(O)cc1 CHEMBL1482051 COC(C(C1N(C(OC)=O)C(C)=Cc2ccccc21)c1cc(OC)c(OC)cc1)=O CHEMBL1447049 CC(C)(C)NC(C(N(Cc1occc1)C(c1nnsc1)=O)c1cccs1)=O CHEMBL1482462 c1cc2c(cc1)C(Nc1ccc(OCCCN(C)C)cc1)c1c(cccc1)SC2 CHEMBL1486163 CC(C)(C)NC(=O)C(c1ccncc1)N(C1CC1)C(c1csnn1)=O CHEMBL1441140 COc1cccc(CN(C)C(c2ccc(OCC(Nc3cccc(C(F)(F)F)c3)=O)c(OC)c2)=O)c1 CHEMBL1486664 Cn1nc(-c2ccccc2)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1Cl CHEMBL1484719 O=C(O)CSC1=NC(=Nc2cc(Cl)ccc2)C2(N1c1ccccc1)CCCCC2 CHEMBL1443519 CCCCSC(=N)NN=Cc1c(O)cccc1 CHEMBL1484659 Cc1n(C)n(-c2ccccc2)c(=O)c1N=C(S)NN=CC=Cc1ccc([N+]([O-])=O)cc1 CHEMBL1504322 c1ccc(CNS(c2cc3c(cc2)OCC(=O)N3)(=O)=O)cc1 CHEMBL1504852 c1ccc(Cn2cnc3n(Cc4ccccc4)c(=O)n(CC(=O)N4CCc5ccccc54)c(=O)c23)cc1 CHEMBL1505101 Cc1cc(N(C)C)c(C#N)c(O)n1 CHEMBL1506236 Cc1cc(C)c(C(=O)Nc2ccncc2)cc1 CHEMBL1500667 Cc1cnc(NC(=O)C(C(C)C)NS(c2cccc3c2nsn3)(=O)=O)cc1 CHEMBL1489656 c1coc(-c2cc(C(F)(F)F)nc(-n3nnc4ccccc34)n2)c1 CHEMBL1505672 COc1cc(S(N2CCN(c3ncccc3)CC2)(=O)=O)ccc1Br CHEMBL1502981 c1cc2c(cc1)C(Nc1ccc(OCCN(C)C)cc1)c1c(cccc1)SC2 CHEMBL1501398 CCOC(c1n(C)c(C)c(C(Nc2ccc3c(c2)OCCO3)=O)c1C)=O CHEMBL1503468 CCOc1ccc(-c2nn(CC(=O)NC3CCCCC3)c3c2cnc2c3cc(C)cc2)cc1 CHEMBL1488971 CN(C)C=CC(=O)c1cc([N+]([O-])=O)c(Cl)cc1 CHEMBL1482026 CN=C(S)NN=C(C)c1ccc(C(C)(C)C)cc1 CHEMBL1505190 Cc1cccc(C)c1N(CC(NCc1ccc(F)cc1)=O)C(c1csnn1)=O CHEMBL1503730 Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCC4OCCC4)cc3N2)cc1 CHEMBL1505633 Cc1sc2nc(CSCC(=O)Nc3ccc(OC(F)F)cc3)nc(O)c2c1C CHEMBL1505635 Cc1cc2nc3n(c2cc1C)CCCN3 CHEMBL1489334 O=[N+]([O-])c1cc(C=NNc2c(Cl)cccc2)c(O)cc1 CHEMBL1486340 FC(F)(F)c1nc2nc(Cl)c(Cl)nc2n1CCCN1CCOCC1 CHEMBL1489359 O1CCN(c2ccc(S(N3CCOCC3)(=O)=O)cc2NS(c2ccc3c(c2)OCCO3)(=O)=O)CC1 CHEMBL1503746 Cc1cc(=O)oc2c1cc(N=Nc1ccccc1)c(O)c2 CHEMBL1501591 CCOC(c1c(C)[nH]c(C(OCC(NCc2ccc(F)cc2)=O)=O)c1C)=O CHEMBL1494297 Nc1nc(N)nc(-c2cccc(Cl)c2Cl)n1 CHEMBL1490418 COc1ccc(C=NNc2nc(O)c(Cc3ccc(OC)c(OC)c3)nn2)cc1OC CHEMBL1501656 Cc1cc(C)cc(NC(=O)C2CCN(S(c3c(C)n[nH]c3C)(=O)=O)CC2)c1 CHEMBL1501786 O=C1CCN(Cc2ccc(O)cc2)CCN1C(CO)c1ccccc1 CHEMBL1490686 CC1CCc2nn(CC(=O)N3CCCCCC3)cc2C1 CHEMBL1493110 COc1ccc(C2C(C#N)=C(C)N=C3C2=C(O)c2ccccc23)cc1 CHEMBL1490456 Cc1ccc(C=C2SC(N3CCN(C(c4ccccc4)c4ccccc4)CC3)=NC2=O)o1 CHEMBL1496959 COc1cc(OC)c(C(=O)Nc2cc(C)on2)cc1 CHEMBL1490328 Cc1ccc2c(c1)c(SCC(=O)NCC1OCCC1)nc(-c1ccc(F)cc1)n2 CHEMBL1491209 Cc1ccc(C2=NNC(C(C(O)C(O)CO)O)S2)cc1 CHEMBL1494629 CC(C)c1ccc(Nc2sc(SCC(=O)c3oc(-c4ccccc4)nn3)nn2)cc1 CHEMBL1502716 COc1ccc(C2N(CO)C(=O)C(O)=C2C(=O)c2ccccc2)cc1 CHEMBL1491536 Cc1cc(C)nc(N(C#N)Cc2ccccc2)n1 CHEMBL1491268 Cc1n(CC(=O)Nc2sccn2)nc([N+]([O-])=O)c1 CHEMBL1497757 CC12SCC(C(=O)Nc3cccc(S(N4CCCCC4)(=O)=O)c3)N1C(=O)CC2 CHEMBL1473905 CC(C)CN(C(=O)Cn1c2ccc(S(N3CCCC3)(=O)=O)cc2oc1=O)CC(C)C CHEMBL1474153 O=C(NCc1ccncc1)Nc1cc2c(cc1)OCO2 CHEMBL1478183 COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccc3)C2c2cc(OC)c(OC)cc2)cc1 CHEMBL1478626 COC(=O)c1cc(Nc2c(C)nc3ccccc3n2)ccc1 CHEMBL1497693 CCCCN(C)S(c1cc(-c2n3nc(C)c4ccccc4c3nn2)ccc1C)(=O)=O CHEMBL1475165 COc1ccc(-c2csc(NC(=O)CSc3nc[nH]n3)n2)cc1OC CHEMBL1492152 CCCNC(=O)CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O CHEMBL1497910 COc1cc2nc(-c3cc(NC(=O)CSc4ccc(Cl)cc4)ccc3)oc2cc1 CHEMBL1479679 CCCN(CCCNC(=O)c1cc2c(O)nc3c(c2n1C)cccc3)CCC CHEMBL1494781 Cc1c(C(OC2CCC(C)CC2)=O)[nH]c2c1C(=O)CCC2 CHEMBL1490377 c1ccc(-n2c(CCCN3C(=O)c4c5c(ccc4)cccc5C3=O)nnc2SCC(NCCCO)=O)cc1 CHEMBL1490618 CC(C)(C)NC(=O)Cn1cc(S(Cc2ccc(F)cc2)(=O)=O)c2ccccc12 CHEMBL1473737 COc1ccc(CC(OCC(N2CCCc3ccccc32)=O)=O)cc1OC CHEMBL1475601 Cc1nc2ccccc2n1CC(O)COc1ccc(Br)cc1 CHEMBL1516937 CC(C)CCNC(=O)Cn1cc(S(Cc2ccc(F)cc2)(=O)=O)c2ccccc12 CHEMBL1473702 CCOc1ccc(C(NCC(N2CCCCCCC2)=O)=O)cc1 CHEMBL1520013 c1cc(F)c(N2CCN(CCCNC(=O)CCN3C(=O)COc4ccccc43)CC2)cc1 CHEMBL1521908 COc1cc([N+]([O-])=O)ccc1NC(=O)C1C2CC(C1C(=O)O)C=C2 CHEMBL1518201 COc1c([N+]([O-])=O)cc(C(=O)NCCN2C(=O)SC(=Cc3cccnc3)C2=O)cc1 CHEMBL1523079 c1cc(F)cc(NC(=O)c2oc(Cn3ncc([N+]([O-])=O)c3)cc2)c1 CHEMBL1520421 COc1ccc(NC(CCNC(Cn2ccc3ccccc3c2=O)=O)=O)cc1OC CHEMBL1522117 CCCCCC1CCC(C(=O)NCCN2CCOCC2)CC1 CHEMBL1518597 COC(CNC(C1(CC(C)C)N(C(c2ccccc2)=O)CC=C1)=O)=O CHEMBL1520489 CCCC12C(=O)C3(CCC)CN(C(c4ccccc4)N(C1)C3)C2 CHEMBL1522685 COc1cc(NC(=S)N2CCN(CC=Cc3ccccc3)CC2)ccc1 CHEMBL1540709 Cc1ccsc1CCN1C(CC(=O)Nc2ccc(F)cc2)C(=O)N(c2ccccc2)C1=O CHEMBL1532295 Cc1cc(C)n(-c2cc(Cl)cc(Cl)c2)c(=O)c1C#N CHEMBL1534275 COc1c(O)c(OC)cc(CN2CCc3cc(OC)c(OC)cc3C2)c1 CHEMBL1532665 c1ccc(CC2CCN(C(=O)CN(S(N(C)C)(=O)=O)c3ccccc3)CC2)cc1 CHEMBL1538704 CCOC(=O)Cn1c2nc(Cl)c(Cl)nc2nc1C(F)(F)F CHEMBL1532319 Cc1nn(C)c(C)c1N1C(=O)c2c3c(ccc2)c(Br)ccc3C1=O CHEMBL1532571 COc1ccc(OCC(=O)NN=Cc2ccncc2)cc1 CHEMBL1536816 Cc1noc2ncnc(Sc3c(Cl)cccc3)c12 CHEMBL1520247 Cn1nnnc1Sc1ncnc2scc(-c3ccc([S+](=O)([O-])C)cc3)c12 CHEMBL1516307 CC[n+]1c(C)sc(-c2ccccc2)c1-c1ccccc1 CHEMBL1520641 CN(CCO)c1c(C(O)=O)cc([N+]([O-])=O)cc1 CHEMBL1533406 COC(=O)CC=CC(C)C(OC)C=NOC(c1cc(-c2c(C)cc(C)cc2C)no1)C CHEMBL1533672 COc1ccc(NC(=O)c2cc3cc(C)ccc3n2C)cc1 CHEMBL1524269 COc1cccc(CNC(=O)CCc2ccc(OC)c(OC)c2)c1 CHEMBL1529305 CC(C)(C)c1cc2c(cc1)C(=O)c1ccccc1C2=O CHEMBL1525161 Cc1cc(C(=O)Nc2ccncc2)c(C)cc1 CHEMBL1527681 Cc1ccc(OCC(=O)NN=Cc2ccncc2)cc1 CHEMBL1532167 CCOc1ccc(CN2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)cc1 CHEMBL1536719 Cc1ccsc1CCN1C(CC(=O)Nc2ccccc2)C(=O)N(c2ccc(F)cc2)C1=O CHEMBL1529929 CCOC(=O)N1CCC(N(C(S)=Nc2ccccc2C)CCN(C)C)CC1 CHEMBL1524248 c1coc(Cn2c(=O)c3cc(Cl)ccc3n(CC(=O)NCC3CCCO3)c2=O)c1 CHEMBL1527404 c1cc(CN2CC(=O)N3C(CSC3)C2=O)ccc1F CHEMBL1508599 CC(SC(C)CC(Nc1ccccc1)=O)=O CHEMBL1508747 O=C(Nc1cc(S(N2CCOCC2)(=O)=O)ccc1N1CCOCC1)C=Cc1ccc(Cl)cc1 CHEMBL1515359 Cc1ccc(S(NC2CC2)(=O)=O)cc1[N+]([O-])=O CHEMBL1508784 Cc1ccc(NC(=O)c2cc3cc(C)ccc3n2C)cc1 CHEMBL1514893 CCOc1c(C=CC(=O)c2ccc(Cl)cc2)cccc1 CHEMBL1531258 COc1cc(CCN2C(=O)c3c4c(ccc3)cccc4C2=O)c(S(NCCO)(=O)=O)cc1OC CHEMBL1511708 COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)NC3(C#N)CCCC3)C2=O)cc1 CHEMBL1513574 CCCCCCOc1ccc(C2N(CCCC)C(=O)CN(C3CCCCC3)C2=O)cc1 CHEMBL1513337 COc1cc(NC(c2oc(Br)cc2)=O)ccc1NC(c1ccccc1Cl)=O CHEMBL1509597 O=C(Nc1ccccc1Cl)c1cc2c(cc1)nsn2 CHEMBL1509759 COCC(N1CCC(Oc2ccc(C(N3C(COC)CCCC3)=O)cc2)CC1)=O CHEMBL1507603 COc1ccc2c(c1OC)C(Cc1ccccc1)N1CCc3c(cc4c(c3)OCO4)C1C2 CHEMBL1531250 CS(N1CCC2(CCCN(Cc3ccccc3)C2)CC1)(=O)=O CHEMBL1524577 c1cc(C(N(C2CCCC2)C(c2csnn2)=O)C(NC2CCCC2)=O)ccn1 CHEMBL1526716 COc1ccc(NC(=S)N2CCN(CC=Cc3ccccc3)CC2)cc1OC CHEMBL1507792 COc1ccc2[nH]c(SCC(=O)Nc3ccc4c(c3)CCC4)nc2c1 CHEMBL1511903 c1cc2c(cc1)-c1c(C(=O)N3CCCCCC3)cccc1C2=O CHEMBL1531488 c1ccc2c(c1)C(=O)N(CCCCC13Cc4ccccc4C(O1)C1=C(O3)CCCC1=O)C2=O CHEMBL1512149 COc1cccc(C2=CC(=O)CC(C)(C)C2)c1 CHEMBL1529280 CCc1sc(C(=O)Nc2ccc3c(c2)OCO3)cc1C CHEMBL1513849 Cc1ccc(-c2nn3c(=O)cc(CN4CCN(C(=O)Nc5c(C)ccc(Cl)c5)CC4)nc3s2)cc1 CHEMBL1514718 O=[N+]([O-])c1ccc(NC2CCCC2)c2ccncc12 CHEMBL1510600 COc1ccc(CNC(=O)C2=CC(c3ccc(OC)cc3)=NS(=O)(=O)N2C)cc1 CHEMBL1554102 Cc1ccc(C)c(Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3c4c(sc23)CCC4)c1 CHEMBL1553880 Cc1ccccc1OCCC(=O)OCC(N1C(C)(C)C(=O)Nc2ccccc21)=O CHEMBL1554124 Cc1c(NC(=O)CSC2=Nc3c(cccc3)C3=NC(Cc4ccccc4)C(=O)N32)cc(Cl)cc1 CHEMBL1554251 COc1cc(OC)cc(C(=O)OCC(NCc2ccco2)=O)c1 CHEMBL1515303 CC(Nc1ccc2nc(NC(COc3ccc(C)cc3)=O)sc2c1)=O CHEMBL1509525 Cc1ccc(S(NNC(CCC(Nc2ccccc2)=O)=O)(=O)=O)cc1 CHEMBL1557168 CC1CN=C(N(C)C)N1CC1CCCCC1 CHEMBL1558861 Cn1c(C(=O)NCC2OCCC2)cc2c(O)nc3ccccc3c12 CHEMBL1556944 Cc1c(Cl)cc(S(Nc2cc(-c3ccccc3)nn2C)(=O)=O)cc1 CHEMBL1559367 Cc1occc1-c1n(CCc2ccccc2)c(SCC(=O)Nc2sccn2)nn1 CHEMBL1557360 Cc1ccc(S(c2cn(CC(Nc3ccccc3)=O)c3c(c2=O)cc2c(c3)OCO2)(=O)=O)cc1 CHEMBL1560249 COCCN(C(=O)COC(c1ccc(C=O)cc1)=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O CHEMBL1547357 CCCCn1c(N)c(N(C(=O)COc2ccc(Cl)cc2)Cc2ccccc2)c(=O)[nH]c1=O CHEMBL1549596 Clc1cccc(CN2C(=O)c3ccccc3[S+]([O-])c3c2cc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc3)c1 CHEMBL1553591 CCCC12C(=O)C3(C)CN(C(c4ccc(CC)cc4)N(C3)C1)C2 CHEMBL1553698 CN1CCOC1=C([N+](=O)[O-])C(=C(Cl)Cl)Cl CHEMBL1560883 Nn1c(Cc2ccccc2F)nnc1SCC(=O)N1CC(=O)Nc2c1cccc2 CHEMBL1545731 COC(=O)c1ccc(CNCC(O)COc2ccc(-c3ccccc3)cc2)cc1 CHEMBL1548042 CCOC(c1cccc(NC(c2oc3c(c2C)-c2nn(CC)cc2CC3)=O)c1)=O CHEMBL1552061 c1ccc(CCCNC(=O)Cn2c(=O)nc(-c3ccccc3)c3cc(Cl)ccc23)cc1 CHEMBL1552152 CC(N(CCN1CCN(C(C)=O)CC1)CC1C(C)C=C(C)CC1C)=O CHEMBL1546296 CCCCN=C(S)N(c1ccccc1)Cc1c(C)noc1C CHEMBL1546434 CN1CCN(S(c2ccc(-c3ccc(S(N4CCN(C)CC4)(=O)=O)cc3)cc2)(=O)=O)CC1 CHEMBL1548909 CCN(CC)CCN1C(c2cnccc2)C(C(=O)c2cnn(-c3ccccc3)c2C)=C(O)C1=O CHEMBL1548915 COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2cc(C)c(C)cc2C)CC1 CHEMBL1549146 COc1ccc(CCNC(=O)NC2CCCCC2)cc1OC CHEMBL1568999 CC(N1CCC2(Oc3ccc(OCC(N4CCCC4)=O)cc3C(=O)C2)CC1)=O CHEMBL1571413 CN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(S(N3CCCCCC3)(=O)=O)cc2)CC1 CHEMBL1569003 CCCn1c2ccccc2nc1C1CC(=O)N(c2ccc(C)cc2)C1 CHEMBL1545148 Cc1cc(NC(=O)Nc2cnccc2)ccc1 CHEMBL1570046 Clc1cc2nccc(NNc3c(Cl)cccc3)c2cc1 CHEMBL1566722 O=C(NCC1OCCC1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(F)cc1)N2 CHEMBL1550007 Clc1cc(Cl)cc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)c1 CHEMBL1567782 CCCCNC(=O)C(CC)(ONc1c(C(F)(F)F)cccc1)c1ccccc1 CHEMBL1552700 Cc1c(Nc2cc(Cl)ccc2)nc2c(cccc2)n1 CHEMBL1548401 O=C(c1cc(C2CC2)on1)N1CC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CCC1 CHEMBL1545974 CCCC(=O)C1=C(NC)CC(c2ccccc2)CC1=O CHEMBL1546363 c1cc(F)c(N2CCN(CCNC(=O)CCN3C(=O)COc4ccccc43)CC2)cc1 CHEMBL1573155 O=C(Nc1ccccc1)CSc1oc(COc2ccc(Cl)cc2)nn1 CHEMBL1564645 CC(O)CNc1nc2n(C)c(=O)n(Cc3cccc(Cl)c3)c(=O)c2n1C CHEMBL1567978 c1coc(CN(C(C(NC2CCCC2)=O)c2cccs2)C(c2nnsc2)=O)c1 CHEMBL1570547 Cn1c(=O)cc(OCCCC(NCCC2=CCCCC2)=O)c2ccccc12 CHEMBL1564604 O=C(CSc1nnc(-c2ccccc2)o1)c1nnc(-c2ccccc2)o1 CHEMBL1563529 CCCC(C(=O)NCCN1CCOCC1)CCC CHEMBL1570953 COC(c1c(C)[nH]c(C(CSc2ncnc3sc(-c4ccccc4)cc23)=O)c1C)=O CHEMBL1540936 Cc1c(C#N)c(NC(=O)c2cc([N+]([O-])=O)cc([N+]([O-])=O)c2)sc1C(N(C)C)=O CHEMBL1570831 O=C(O)C1C2CC(C1C(Nc1cc(Cl)ccc1)=O)C=C2 CHEMBL1568656 c1cc2c(cc1)-c1nc(-c3cccc(S(N4CCCC4)(=O)=O)c3)nn1C2 CHEMBL1541193 Cc1ccc2nc(NC(C3CCN(C(c4ccc(F)cc4)=O)CC3)=O)sc2c1 CHEMBL1561780 CC(C)Oc1ccc(CN2CCC(n3nccc3NC(=O)CCc3ccccc3)CC2)cc1 CHEMBL1543230 c1coc(CNC(=O)c2cc(S(N3CCc4ccccc43)(=O)=O)ccc2)c1 CHEMBL1566765 Cn1c(=O)cc(OCC(NCCC2=CCCCC2)=O)c2ccccc12 CHEMBL1543239 c1cc(C)c(C)c(NC2=NCCCS2)c1 CHEMBL1543538 COCCNC(=O)CSc1n(-c2ccccc2)c(CCCN2C(=O)c3c4c(ccc3)cccc4C2=O)nn1 CHEMBL1543679 COc1ccc(CN(C)CC(=O)Nc2c(F)cc(Cl)cc2)c(OC)c1 CHEMBL1562938 c1ccc2c(c1)OCC(CCC(=O)Nc1ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc1)O2 CHEMBL1585035 COc1ccc(OC)c(CNC(=O)C2CCCN(S(=O)(=O)N3CC(C)CC(C)C3)C2)c1 CHEMBL1541444 c1coc(CNC(=O)COC(c2cc(Oc3ccccc3)ccc2)=O)c1 CHEMBL1585139 Cc1ccc(C2CC(=O)NC(SCC(N)=O)=C2C#N)s1 CHEMBL1585411 COc1ccc2c(nc(SCC(=O)NC3CCS(=O)(=O)C3)cc2-c2ccccc2)c1 CHEMBL1583753 CC(C)OCCCNC(=O)c1ccc2[nH]c3c(c2c1)CC(C)CC3 CHEMBL1544007 CCOC(=O)CSC1=C(C#N)C(c2sc(C)cc2)CC(=O)N1 CHEMBL1585715 CCCCCCn1c(N2CCC(C(N)=O)CC2)nc2n(C)c(=O)[nH]c(=O)c12 CHEMBL1583940 c1ccc(C=CC(Nc2cc(S(N3CCOCC3)(=O)=O)ccc2N2CCOCC2)=O)cc1 CHEMBL1590658 Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCN(c5ccc(F)cc5)CC4)c3c2c1 CHEMBL1590846 c1coc(Cn2c(=O)c3ccccc3n(CC(=O)NCC3CCCO3)c2=O)c1 CHEMBL1585255 Cc1c2cc(Cl)ccc2[nH]c1C(=O)NN=Cc1ccccc1 CHEMBL1606834 CCOC(=O)N1CCN(C(=O)C=Cc2ccc([N+]([O-])=O)cc2)CC1 CHEMBL1587600 CCCc1cc(C(=O)Nc2c(C)c(Cl)ccc2)no1 CHEMBL1601598 O=C(Nc1ccccc1N1CCCC1)c1cc(O)nc2ccccc21 CHEMBL1601968 Cc1ccc(C2=NNC(C(O)C(O)C(O)C(C)O)S2)cc1 CHEMBL1584098 COc1c(NC(=O)COc2cc3c(cc2)OCO3)cc(Cl)cc1 CHEMBL1602988 Cn1c(Sc2c3c(cccc3)nc(-c3cnccc3)n2)nnn1 CHEMBL1602901 COc1c(Cl)cc(NC(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)c2ccccc2[S+]3[O-])cc1 CHEMBL1589902 c1cc2c(cc1)c(O)nc(CCC(OCC(NCc1ccc(F)cc1)=O)=O)n2 CHEMBL1586943 COc1c(Cl)cc(NC(=O)C(C)n2c(C)c3cnn(-c4ccccc4)c(=O)c3c2C)cc1 CHEMBL1607492 Cc1c(C(OC2C(C)CCC2)=O)[nH]c2c1C(=O)CCC2 CHEMBL1607984 COc1ccc(C2=NS(=O)(=O)N(C)C(C(N(C)Cc3ccccc3)=O)=C2)cc1 CHEMBL1592165 Cc1cc2c(cc1)Nc1ncccc1C(=O)N2 CHEMBL1602966 CC(=O)c1cccc(Oc2cc(NN3CCCCC3)c([N+]([O-])=O)cc2[N+]([O-])=O)c1 CHEMBL1596420 COc1ccc(-c2csc(NC(=O)CSc3nnnn3C)n2)cc1OC CHEMBL1598117 Cc1n[nH]c(C)c1N1C(=O)c2c3c(ccc2)c(Br)ccc3C1=O CHEMBL1605274 Cc1ccc2nc(O)c(CN(S(c3c(C)ccc4c3nsn4)(=O)=O)Cc3ccco3)cc2c1 CHEMBL1599015 COc1c(NC(=O)CC2COc3c(cccc3)O2)cccc1 CHEMBL1607197 COc1ccc(CNC(C(NC(C)=O)C(Nc2ccc(OC)cc2)=O)=O)cc1 CHEMBL1606987 CCOc1ccccc1C(NCC(=O)OCC(N1C(C)CCCC1C)=O)=O CHEMBL1602061 Cc1nc(SC(C)C(=O)NC2(C#N)CCCCC2)c(C#N)c(C)c1C CHEMBL1593705 CCCCOC(c1ccc(NC(C(NCCN(CC)CC)=O)=O)cc1)=O CHEMBL1595660 Cc1nn(CC(=O)N(C)Cc2ccc(F)cc2)c(C)c1[N+]([O-])=O CHEMBL1607821 CCOC(=O)N1CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1 CHEMBL1596163 CC1CCC(NC(CCCn2sc3ccccc3c2=O)=O)CC1 CHEMBL1597593 Cc1cccc(CSc2oc(CCNC(=O)OC(C)(C)C)nn2)c1 CHEMBL1582429 c1ccc(S(C2(S(c3ccccc3)(=O)=O)CCCC2)(=O)=O)cc1 CHEMBL1576177 COc1c(C=NNC(CNC(c2ccccc2)=O)=O)cccc1 CHEMBL1582603 COc1cc(CC(=O)Nc2c3c(cccc3)ccc2)ccc1 CHEMBL1598421 CN1CCN(C(=O)Cn2c3ccccc3nc2C(F)(F)F)CC1 CHEMBL1578524 c1cc(S(NCCN2CCOCC2)(=O)=O)ccc1-c1ccc(S(NCCN2CCOCC2)(=O)=O)cc1 CHEMBL1596238 CCOc1ccccc1OCCC(NNC(Cn1nc(C)cc1C)=O)=O CHEMBL1592475 CC(Oc1ccccc1)C(=O)Nc1cc(Cl)ccc1-n1cncn1 CHEMBL1598703 CN1CCc2ccccc2C1C1CCNCC1 CHEMBL1576880 Cc1c([N+]([O-])=O)cc(F)c(N2CCN(C(=O)c3cccs3)CC2)c1 CHEMBL1581160 Cc1cccn2c(CN(C)CC3OCCCC3)c(C(=O)N3CCCCC3)nc12 CHEMBL1577527 Clc1cccc(OCCn2ccnc2)c1 CHEMBL1582545 CCOC(=O)N1CCN(C(C=Cc2cccc([N+]([O-])=O)c2)=O)CC1 CHEMBL1577811 Cn1nc(-c2ccccc2)c(C(=O)Nc2ccc(Cl)cc2)c1Cl CHEMBL1575432 CC(C)NC(c1ccccc1NC(C=Cc1ccc([N+]([O-])=O)cc1)=O)=O CHEMBL1582293 CC(c1ccc(C(C)(C)C)cc1)=NNC(S)=NC(C)C CHEMBL1579946 c1n2cccnc2nc1CN1CCN(c2ccccc2)CC1 CHEMBL1578139 C=COCCCNc1ncnc2sc(-c3ccccc3)cc12 CHEMBL1580074 CC(NC(N)=O)C12CC3CC(CC(C3)C1)C2 CHEMBL1582693 Cc1cc(NN=Cc2c(Cl)cc(Cl)cc2)nc(NCc2ccccc2)n1 CHEMBL1582851 c1csc(S(=O)(=O)N2CCN(C(=O)C=Cc3ccc([N+]([O-])=O)cc3)CC2)c1 CHEMBL1576803 C[n+]1ccc2sc(SC3=C(C(O)=O)N4C(=O)C(NC(C(=NOCCF)c5csc(N)n5)=O)C4CC3)nc2c1 CHEMBL1615568 Oc1ccc2c3c(c4cc5c(cc4c2c1)OC(C)(C)O5)CN1C(CCC1)C3O CHEMBL1644999 COc1ccc(C=Cc2cc(OC)c3c(c2)OCCO3)cc1O CHEMBL1642223 CC(C)Nc1onc(-c2cccc([N+](=O)[O-])c2)n1 CHEMBL1630591 COc1ccc(C(O)Cn2nc(-c3ccccc3)cc2CO)cc1 CHEMBL1632571 COc1ccc(C(O)Cn2nc(-c3ccc(Cl)cc3)cc2CO)cc1 CHEMBL1632572 Oc1ccc2c3c(c4cc5c(cc4c2c1)OCO5)CN1C(CCC1)C3O CHEMBL1644998 COCCNc1ncnc2c1cc(OC)c(OC)c2 CHEMBL1641782 CCCCCCCCCCCCCCCCCC(OCC(OC(CCCCCCCCCCCCCCCCC)=O)COP([O-])(=O)OC(COC1OC(CO)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O)=O.CC[NH+](CC)CC CHEMBL1644316 CCOC(=O)N1CCN([N+]([O-])=NO)CC1 CHEMBL1615485 CCCCCCCC=CC(=O)OC1Cc2c(cc(O)cc2O)OC1c1cc(O)c(O)c(O)c1 CHEMBL1631985 O=[N+]([O-])c1cc(-c2noc(NC3CCCCC3)n2)ccc1 CHEMBL1630599 CC(C)C1NC(=O)C(CCCNC(N)=N)NC(=O)C2CSCc3cc(cc(c3)CSCC(NC(C(C)N)=O)C(=O)NCC(=O)NC(CCCNC(N)=N)C(=O)NCC(=O)NC(CC(O)=O)C(=O)NC(CCC(N)=O)C(=O)NC(C(C)O)C(=O)N2)CSCC(C(NCC(N)=O)=O)NC(=O)C2N(CCC2)C(=O)C(Cc2cnc[nH]2)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CC(O)=O)NC1=O CHEMBL1240605 Cc1ccc(N2C3(C(=Nc4cccc(C)c4)N=C2SCC(=O)O)CCCC3)cc1 CHEMBL1626337 CC(C)=CC(=O)OC1Cc2c(cc(O)cc2O)OC1c1cc(O)c(O)c(O)c1 CHEMBL1631992 CCCCCC(N1C(C(N)=O)CC2(ON=C(c3cc(NC(CC(c4ccccc4)c4ccccc4)=O)ccc3)C2)C1)=O CHEMBL1541659 CN(CCOC)Cc1ccc2nc3sc(C(=O)N(C)C4CCCCC4)cn3c2c1 CHEMBL1645351 Cc1ccccc1C(Nc1ccc(-c2nc3cc(C(=O)c4ccccc4)ccc3[nH]2)cc1)=O CHEMBL1566675 COc1c2oc(=O)c(C(=O)O)cc2cc(CN2CCCCC2)c1 CHEMBL1609180 CC1Cc2cc(O)ccc2C2C(O[N+](=O)[O-])CC3(C)C(O)CCC3C12 CHEMBL1627471 COc1ccccc1N(C)S(=O)(=O)c1ccc(C(OCC(NCc2ccco2)=O)=O)cc1 CHEMBL1557193 CCN(S(c1cccc(C(Nc2cc(C)on2)=O)c1)(=O)=O)CC CHEMBL1597521 Cc1ccc(NC(=O)CSc2oc(COc3ccc(Cl)cc3)nn2)cc1 CHEMBL1433675 Cc1cc(C(Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)=O)ccc1 CHEMBL1609828 c1coc(CNC(=O)c2c(NC(c3ccc4c(c3)OCO4)=O)sc3c2CCCC3)c1 CHEMBL1608662 CNC(NC(CSc1ncc(S(N(C)C2CCCCC2)(=O)=O)cc1)=O)=O CHEMBL1611465 CC12CCC3c4c(cc(O)c([N+](=O)[O-])c4)CCC3C1CCC2O CHEMBL1627573 Sc1[nH]nc(-c2c(Cl)cc(Cl)cc2)n1 CHEMBL1613432 Cc1c(C#N)c(NC(c2cccc([N+]([O-])=O)c2)=O)sc1C(N(C)C)=O CHEMBL1609063 CCC(=O)C1=C(NC(C)C)CC(c2ccccc2)CC1=O CHEMBL1608916 CCc1cc2n(Cc3cc(O)ccc3)c(=O)oc2cc1 CHEMBL1256235 CCOC(c1[nH]c(C)c(C(OCC(NC(C)c2ccc(F)cc2)=O)=O)c1C)=O CHEMBL1608412 CCN(CC(Nc1c(F)cccc1F)=O)C(C=Cc1ccc(C)cc1)=O CHEMBL1456727 COc1ccc(C2N(C)C(=O)C(O)=C2C(=O)c2ccccc2)cc1 CHEMBL1610402 O=C(N1CCCC1)CCCCCCC=Cc1ccc2c(c1)OCO2 CHEMBL1669577 Cc1nc(CN(C(C)c2ncccc2)CCCCN)ccc1 CHEMBL1682991 c1cc2c(cc1)CN(Cc1cc(C(O)=O)c(=O)n3ccccc13)CC2 CHEMBL1683380 CNC(=O)c1cnc(N2CC(C)N(C3CCN(Cc4ccc(Cl)cc4F)CC3)CC2)c(Cl)c1 CHEMBL1681835 Cc1ccc(CN(C(C)c2ccccn2)CCCCN)nc1 CHEMBL1682990 CON=C1CC(N)CN(c2c(F)cc3c(=O)c(C(O)=O)cn(C4CC4)c3c2OC(F)F)C1 CHEMBL1669371 CCON=C1CC(N)CN(c2c(F)cc3c(=O)c(C(O)=O)cn(C4CC4)c3c2OC(F)F)C1 CHEMBL1669372 Cc1c(Cl)cccc1NC(=O)c1cc(C2CC2)on1 CHEMBL1608875 CCNC(=O)c1cnc(N2CC(CC)N(C3CCN(Cc4ccc(Cl)cc4F)CC3)CC2)c(Cl)c1 CHEMBL1681882 O=C(N1CCCC1)CCCCCCCC=Cc1ccc2c(c1)OCO2 CHEMBL1669575 CC(c1nccnc1)C1=C(CCN(C)CCC(F)(F)F)Cc2ccccc21 CHEMBL1669411 CC(=O)N1N=C(c2c3c(cccc3)ccc2)CC1c1ccccc1 CHEMBL1684751 O=P(COc1ccccc1)(c1ccccc1)c1ccccc1 CHEMBL1413891 CSc1ccc2c(c1)CCN(Cc1cc(C(O)=O)c(=O)n3ccccc13)C2 CHEMBL1683389 CC(=O)N1CCC(C(=O)N2CCC(N3CCN(C(c4cc(-c5ccc(C)cc5)nc(-c5ccc6[nH]c(C)c(C)c6c5)c4)=O)CC3)CC2)CC1 CHEMBL1683773 COc1ccccc1-c1cc(-c2c(OC)cccc2)nc(NC(=O)C)n1 CHEMBL1650166 CC(c1nccnc1)C1=C(CCN(C)CCF)Cc2ccccc21 CHEMBL1669408 N#CC1=C(N=Cc2ccc([N+]([O-])=O)cc2[N+]([O-])=O)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C1c1c(Cl)cc(Cl)cc1)C(=O)CCC2 CHEMBL1652007 CN(C)c1ccc(C=NC2=C(C#N)C(c3c(Cl)cc(Cl)cc3)C3=C(N2c2ccc(S(N)(=O)=O)cc2)CCCC3=O)cc1 CHEMBL1651944 NCOCCC(N)C(=O)O CHEMBL1651882 CCC(=O)Nc1nc(-c2c(OC)cccc2)cc(-c2c(OC)cccc2)n1 CHEMBL1650167 CC(=O)c1c(=O)oc2cc(-c3ccc(O)cc3)ccc2c1 CHEMBL1650702 COc1ccc(-c2cc3oc(=O)c(C(C)=O)cc3cc2)cc1 CHEMBL1650701 COc1ccc(C2CC(c3c4c(cccc4)ccc3)=NN2C(=O)C)cc1 CHEMBL1684754 COc1cc2c(c(OC)c1)C1(O)C(O)C(C(=O)N(C)C)C(c3ccccc3)C1(c1ccc(Br)cc1)O2 CHEMBL1651416 CNC(=O)C1C(O)C2(O)c3c(OC)cc(OC)cc3OC2(c2ccc(Br)cc2)C1c1ccccc1 CHEMBL1651417 O=C(NC12CC3CC(C1)CC(C2)C3)N1CCC(O)CC1 CHEMBL1701969 CCCCOc1ccc(NC(=O)n2nc(N)c3cc(N)ccc23)cc1 CHEMBL1652182 COc1cc2ncnc(NC(C)C)c2cc1OC CHEMBL1683654 Cc1ccc(-n2c(SCC(NCCN3C(=O)CSC3=O)=O)nnc2-c2ccccc2)cc1 CHEMBL1717666 CC(=O)Nc1ccc(NC(COC(C2CCC(C(C)(C)C)CC2)=O)=O)cc1 CHEMBL1713954 Cc1nc2c(c(NC(=O)Nc3cccc(OC(F)(F)F)c3)c1)cccc2 CHEMBL1688008 Cc1oc(CN(C(=O)COc2ccc([N+]([O-])=O)cc2)c2ncccc2)cc1 CHEMBL1702168 Cc1c(C(=O)OCc2oc(-c3ccccc3)nn2)c(-c2c(Cl)cccc2)no1 CHEMBL1702304 CCOC(=O)C1=C(CS(c2ccc(C)cc2)(=O)=O)NC(=O)NC1c1cc(OC)c(O)cc1 CHEMBL1716572 CCCCCCCC(OC)CC=CCCC(N(C)CC(CC(OC)=CC(N1C(=O)CC(O)C1)=O)=CCl)=O CHEMBL1702391 Clc1cc2c(cc1)C1CC2N(Cc2ccccc2)CC1 CHEMBL1702554 O=C(NCc1ccccc1)Cn1cnc2c(OCc3ccccc3)ncnc12 CHEMBL1703119 Cc1c(S(N2CCCCCC2)(=O)=O)cc(C(Nc2cnccc2)=O)cc1 CHEMBL1717239 Cc1cc(C)n(CC(NNC(CCOc2cccc(C)c2)=O)=O)n1 CHEMBL1719573 CN(C(=O)C=Cc1ccccc1)C1CCS(=O)(=O)C1 CHEMBL1720832 COc1ccc(C2(CNC(=O)c3ccc(C)cc3)CCOCC2)cc1 CHEMBL1717387 N=C(CC(Nc1c(F)cc(F)cc1)=O)NOC(c1cccs1)=O CHEMBL1715548 CN(C)C(CCc1ccc2c([nH]c3c2CCN2C3(C)C(C(N3CCOCC3)=O)CC(CC(NCCc3ncccc3)=O)C2=O)c1)=O CHEMBL1717831 COc1cc2c(cc1)N(CCS(c1ccccc1)(=O)=O)C(=O)C2=O CHEMBL1718032 CCCCNC(=O)C(CC)(ONc1ccccc1C(F)(F)F)c1c2c(cccc2)ccc1 CHEMBL1712307 Cc1cccc(C)c1NC(CN(C)C(c1cc(S(N2CCN(c3ccccc3)CC2)(=O)=O)ccc1)=O)=O CHEMBL1716431 Cc1c(S(N2CCCCC2)(=O)=O)cc(C(Nc2cnccc2)=O)cc1 CHEMBL1722188 O=C(NC(=S)Nc1c(Br)cccc1)C1CCCCC1 CHEMBL1716637 CC(=O)Nc1ccc(NC(COC(C2CCCCC2)=O)=O)cc1 CHEMBL1719655 COc1ccc(CNC(=O)CN2C(=O)NC3(CCCc4sccc43)C2=O)cc1OC CHEMBL1720632 COc1ccccc1N(CC(NC1CCCC1)=O)C(CCCC(Nc1ncccc1)=O)=O CHEMBL1724687 COc1c(C(=O)NCCNC2=NS(=O)(=O)c3ccccc32)cccc1 CHEMBL1704815 Clc1ccc(-c2c[n+](-c3ccc(Cl)cc3)c3n2CCCCC3)cc1 CHEMBL1710818 Cc1c(C#N)c(NC(Cc2ccccc2)=O)sc1C(N1CCOCC1)=O CHEMBL1705223 CC(c1ccc(N2CCN(S(c3c(C(N4CCCCC4)=O)c(C)n(C)c3C)(=O)=O)CC2)cc1)=O CHEMBL1721611 c1cc(C(O)=O)ccc1NC(CSc1nnnn1C1C2C=CC(C2)C1)=O CHEMBL1725756 Cc1ccc2oc(=O)c3cc(C(=O)NCc4ccc(Cl)cc4)sc3c2c1 CHEMBL1725890 Cc1ccc(C)c(OCCC(=O)OCC(N2C(C)(C)C(=O)Nc3ccccc32)=O)c1 CHEMBL1727186 O=C(NCc1[nH]c2c(n1)cccc2)Cn1cnc2c(OCc3ccccc3)ncnc12 CHEMBL1727609 Cc1cccc(C)c1NC(CN(C)C(c1cccc(S(N2CCN(c3ccc(F)cc3)CC2)(=O)=O)c1)=O)=O CHEMBL1720610 CN(C)C(CCc1ccc2c([nH]c3c2CCN2C3(C)C(C(N3CCOCC3)=O)CC(CC(NC(C)(C)C)=O)C2=O)c1)=O CHEMBL1722262 Cc1ccc(-c2csc(NC(=O)c3cc(C)ccc3)c2C(=O)O)cc1 CHEMBL1720307 COc1c(S(Nc2c(Cl)c(Cl)ccc2)(=O)=O)cc(C)cc1 CHEMBL1708561 Cn1c(NCCO)nc2n(C)c(=O)n(Cc3cccc(Cl)c3)c(=O)c12 CHEMBL1708489 O=C(OCc1oc(-c2ccccc2)nn1)c1ccccc1 CHEMBL1710850 COc1ccc(Br)cc1C1NC(c2ccc3c(c2)OCO3)=CC(c2c(O)ccc(Cl)c2)N1 CHEMBL1706790 COc1ccc2nc(NC(C3CCN(C(c4ccc(F)cc4)=O)CC3)=O)sc2c1 CHEMBL1710839 O=C(Nc1cnccc1)c1cc(-c2ccccc2)on1 CHEMBL1707107 Cc1n2cc(C(=O)Nc3cc(Cl)ccc3-n3cncn3)nc2ccc1 CHEMBL1707239 Cc1csc(NC(=O)c2c(N)cc(F)c(Sc3nccn3C)c2)n1 CHEMBL1783735 COc1ccccc1C=CC(=O)N1CCN(S(c2cccs2)(=O)=O)CC1 CHEMBL1709409 O=C(Nc1ccnn1C1CCN(Cc2ccc(OCCO)cc2)CC1)CCc1ccccc1 CHEMBL1705567 COc1cccc(OC)c1C(=O)Nc1cc(C)on1 CHEMBL1742157 O=C(Nc1c(F)cc(F)cc1)CN1CCN(CC=Cc2ccccc2)CC1 CHEMBL1709869 Cc1c2cccc(F)c2oc1C(=O)N(C)C(C)c1ncncc1 CHEMBL1708150 CNC(c1ncc2cc(CCNC(Nc3cccc(OC(F)(F)F)c3)=O)ccc2c1)=O CHEMBL1760616 CCON=C(C1CCN(CCCNC(=O)c2c(C)cc[n+]([O-])c2C)CC1)c1ccc(Br)cc1 CHEMBL1762143 Cc1onc(NC(=O)CS(c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)(=O)=O)c1 CHEMBL1773276 Nc1ncc(Cl)nc1CNC(=S)NCc1ccccc1 CHEMBL1783552 CCC1C(=O)N(C)C(Cc2c(Br)[nH]c3ccccc32)C(=O)NC(c2ccc(O)cc2)CC(=O)OC(C)CC(C)C=C(C)CC(C)C(=O)N1 CHEMBL1765397 c1ccc(CNC(=O)Cn2nc(C)c([N+]([O-])=O)c2C)cc1 CHEMBL1742047 c1cc2ccc(C(NN=Cc3ccc(C(O)=O)cc3)=O)cc2cc1 CHEMBL1760506 CCC=CCCC(O)C1=CCCCC1=O CHEMBL1741667 Nc1c(CNC(=S)NC(=O)c2ccccc2)nc(Cl)cn1 CHEMBL1783556 COC(CNC(C(NC(Oc1ccccc1)=O)Cc1c[nH]c2ccccc12)=O)=O CHEMBL1730520 CCCCCCCCCCCCCCC(=O)NC(c1ccc(C(F)(F)P(O)(O)=O)cc1)C(NC(CC(O)=O)C(NC(Cc1ccc(C(F)(F)P(O)(O)=O)cc1)C(N)=O)=O)=O CHEMBL1765345 COc1cc(OC)cc(Nc2nc(Nc3cnc4ccccc4c3)ccn2)c1 CHEMBL1760050 COc1cccc(Nc2nc(Nc3cnc4ccccc4c3)ccn2)c1 CHEMBL1760052 FC(F)Oc1ccc(C(NCC(N2CCCCCC2)=O)=O)cc1 CHEMBL1736486 O=c1c(CO)c(-c2ccc(O)c(O)c2)oc2c1c(O)cc(O)c2 CHEMBL1773608 CC(=O)Nc1ccc(NC(CN2C(=O)NC3(CCCCCCC3)C2=O)=O)cc1 CHEMBL1736605 Fc1ccc(Nc2n3cc(-c4[nH]c5cc(F)ccc5n4)ccc3nc2-c2cnc3c(cc(Br)cc3)c2)cc1 CHEMBL1773765 CCCCN(C)C(=O)Cn1ncc2c([nH]c3ccc(C)cc32)c1=O CHEMBL1728337 CN(C(=O)c1cn2c3cc(CN(C)CCOC)ccc3nc2s1)C1CCCCC1 CHEMBL1771388 CCCN1C(=O)N(CCC)C(=O)CC1=O CHEMBL1766834 CCC1OC(=O)C(C)C(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(CCCN(C(=S)NCCCc2ccccc2)CCC#N)C(C)C(O)C1(C)O CHEMBL1645594 c1ccc(CCn2c(Cl)cc(=O)n(CCc3ccccc3)c2=O)cc1 CHEMBL1766875 COc1cc(=O)n(CCc2ccccc2)c(=O)n1CCc1ccccc1 CHEMBL1766876 COC(=O)c1ccc(C=NNC(=O)c2cc3ccccc3cc2)cc1 CHEMBL1760507 CCON=C(C1CCN(C(C)CCNC(=O)c2c(C)cc[n+]([O-])c2C)CC1)c1ccc(Br)cc1 CHEMBL1762304 CNC(c1ncc2cc(CCNC(Nc3ccc(C(F)(F)F)cc3)=O)ccc2c1)=O CHEMBL1760618 Cc1ccc2c([nH]c(-c3ccc4n(c3)c(Nc3ccc(F)cc3)c(-c3cnc5c(cc(Br)cc5)c3)n4)n2)c1 CHEMBL1773764 CC(Nc1ccc(S(=O)(=O)NNC(CCC(NCc2ccccc2)=O)=O)cc1)=O CHEMBL1731139 Cc1cnc(N2CCC(C3CCN(c4cc(C#N)nc(C)n4)CC3)CC2)nc1 CHEMBL1771094 Cc1cnc(N2CCC(C3CCN(c4cc(C#N)nc(C)n4)CC3)CC2)cn1 CHEMBL1771095 COc1c(OC)c(OC)cc(NC(CC(C)S(c2c(C)cc3c(c2)OCC(=O)N3)(=O)=O)=O)c1 CHEMBL1728650 COC(C1CCN(CC(Nc2ccc3c(c2)OCCO3)=O)CC1)=O CHEMBL1731042 CCCCn1c(N)c(N(C(=O)COc2c(F)cccc2)Cc2ccccc2)c(=O)[nH]c1=O CHEMBL1729198 COc1cc(C(NNC(c2ccccc2Br)=O)=O)ccc1OCC(N1CCOCC1)=O CHEMBL1735775 CC(NC(=O)c1cc(S(N2CCc3ccccc32)(=O)=O)ccc1)c1ccco1 CHEMBL1730997 COc1c(O)cc(C(N(c2cccc(C(C)=O)c2)C(Cn2nnc3ccccc23)=O)C(NC(C)(C)C)=O)cc1 CHEMBL1881076 Cc1c(N=C2c3c(cccc3)NC2=O)cccc1 CHEMBL1882457 COc1c(S(=O)(=O)Nc2c(Br)ccc(C)c2)cc(NC(CNC(c2ccco2)=O)=O)cc1 CHEMBL1731817 COc1ccccc1C(NCCNC(c1ccco1)=O)=O CHEMBL1729924 Cc1ccn2c(nc(C(=O)N3CCCCCC3)c2CNCC2OCCOC2)c1 CHEMBL1729975 CC(C)CCN(C(=O)CCSc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O CHEMBL1879968 Cc1cc(NC(=O)c2cccc(S(N3CCOCC3)(=O)=O)c2)no1 CHEMBL1877932 FC(F)(F)c1ccc(-c2c3c(ccc2)C2CC3N(C(=S)NCCc3ccccc3)CC2)cc1 CHEMBL1878427 CCC(Sc1ncccn1)C(=O)Nc1cc(C)on1 CHEMBL1878461 CCS(O)(=O)=O.CC1(C)N(c2cc(Cl)c(OCC(=O)Nc3ccccc3)cc2)C(N)=NC(N)=N1 CHEMBL1883266 COc1ccc(C2N(c3ncccc3)C(=O)C(O)=C2C(=O)c2ccccc2)cc1OC CHEMBL1883628 CCCCN(C(=O)C=Cc1ccccc1)C1CCS(=O)(=O)C1 CHEMBL1903758 COC(c1c(NC(C(C#N)=Cc2ccccc2)=O)sc2c1CCC2)=O CHEMBL1903536 COCOCCn1cc(CN2C(=O)C(CC(C)C)N(Cc3ccc(-c4ccc(Cl)cc4)cc3)S(=O)(=O)CC2)nn1 CHEMBL1879423 CC1N(CC2CCCC2)C(N(C)C)=NC1 CHEMBL1881379 c1ccc(C=Cc2ncccc2)cc1 CHEMBL1877619 COc1ccc(CN(C)CCCn2cnc3c(SC)ncnc23)cc1OC CHEMBL1877604 CCC1C(=O)C(Cc2ccccc2)C2CCCC(=O)N3CCC1C32 CHEMBL1879948 COc1cc(CN(C)CCCn2cnc3c(SC)ncnc23)ccc1 CHEMBL1883026 CC(=O)Nc1ccc(NC(=O)c2n(C)nc(C(C)(C)C)c2[N+]([O-])=O)cc1 CHEMBL1877581 Cc1sc2nc(CSCC(=O)Nc3ccc(C(F)(F)F)cc3)nc(O)c2c1C CHEMBL1877771 Cc1ccc(C)c(COc2coc(CN3CCN(C(=O)c4ccco4)CC3)cc2=O)c1 CHEMBL1880320 COc1ccccc1C1NC(c2cc3c(cc2)OCO3)=CC(c2cc(Cl)ccc2O)N1 CHEMBL1887298 CCC1C(=O)C(Cc2ccccc2)C2CCN3C(=O)CCCC1C32 CHEMBL1887552 Oc1c2c(nc(S)n1)CC(C1CCCCC1)OC2c1ccc(Cl)cc1 CHEMBL1905786 O=C(C[n+]1ccccc1Cl)c1ccccc1 CHEMBL1900799 c1coc(C(N2CCC(C(Nc3ccccc3)=O)CC2)=O)c1 CHEMBL1904416 COc1cc(C(NCc2ccc(S(N)(=O)=O)cc2)=O)ccc1OCC(Nc1cccc(C(F)(F)F)c1)=O CHEMBL1901637 O=C(NC1CCCCC1)c1oc(COc2ccccc2)cc1 CHEMBL1890200 Nc1ncnc2c(C3OC(CSCCC(N)C(=O)O)CC3O)n[nH]c12 CHEMBL1791086 c1coc(C(N2CCC(C(Nc3ccc(Cl)cc3)=O)CC2)=O)c1 CHEMBL1886628 c1cc(CNC(CN(Cc2ccco2)C(=O)CNS(c2ccc(F)cc2)(=O)=O)=O)oc1 CHEMBL1890282 C=CCOC(=O)N1CCC2CC1c1c2cccc1-c1ccc(C(F)(F)F)cc1 CHEMBL1902202 Fc1cc(F)c(OCC(Nc2cnn(CCCC(O)=O)c2)=O)cc1 CHEMBL1902218 CCC(C)C(C(OC)=O)NC(=O)C(CS)NC(C(C(C)C)NC(C(Cc1c[nH]c2c1cccc2)NC(C(CCC(N)=O)NC(C(CC(O)=O)NC(C(Cc1c[nH]c2c1cccc2)NC(CNC(C(C)NC(C(Cc1nc[nH]c1)NC(C(CCCN=C(N)N)NC(=O)C(CS)NC(C(N)C(C)O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O CHEMBL1791381 COc1ccc(C(=O)N(C)C(c2nocc2)C)cc1OC1CCN(C(C)C)CC1 CHEMBL1889479 COC(CC1N(C(c2ccccc2)=O)C2C(NC1=O)CCCC2)=O CHEMBL1887382 COc1ccc(CN2CCC3CC2c2cc(Cl)ccc23)cc1 CHEMBL1887969 CCCN(CCNC(C1CCCN(S(c2cccc3nsnc23)(=O)=O)C1)=O)CCC CHEMBL1893615 CC(=O)Nc1ccc(NC(C2CC(=O)Nc3ncnn32)=O)cc1 CHEMBL1890013 c1coc(C(=O)N2CCN(C(c3c(OCc4ccccc4)cccc3)=O)CC2)c1 CHEMBL1888159 CCN(Cc1nc(-c2ccc(Cl)cc2)no1)CC1CCCO1 CHEMBL1894121 CC1(C)CC(=O)C=C(c2cc(O)ccc2)C1 CHEMBL1895708 CCCn1c(N)c(C(COC(CCNS(c2ccccc2F)(=O)=O)=O)=O)c(=O)[nH]c1=O CHEMBL1886413 CCNC(NC(CSc1ncc(S(N(C)C2CCCCC2)(=O)=O)cc1)=O)=O CHEMBL1892950 COc1ccc(NC(=O)CN2C3CC(O)(c4cccnc4)CC2CC3)cc1OC CHEMBL1897845 NC(C1N(C(C2NC(=O)CC2)=O)CC2(ON=C(c3cc(NC(CC(c4ccccc4)c4ccccc4)=O)ccc3)C2)C1)=O CHEMBL1893097 c1cc(Cl)cc(C(OCC(NCCN2C(=O)CSC2=O)=O)=O)c1 CHEMBL1898244 c1ccc(CNC(CN(C(c2csnn2)=O)c2c(C)cccc2C)=O)cc1 CHEMBL1895437 CCCCN(C(=O)CCSc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O CHEMBL1893312 Cc1sc(-c2ccccc2)c(-c2ccccc2)[n+]1CCCS([O-])(=O)=O CHEMBL1893655 Cc1ccc(CNC(=O)c2cc3c(=O)oc4c(cc(C)cc4)c3s2)cc1 CHEMBL1894264 CCOc1ccccc1C(NCC(=O)OCC(N1CCCC1)=O)=O CHEMBL1897696 Cc1ccc2nc3n(c2c1)CCCN3 CHEMBL1898576 COCOCCn1cc(CN2C(=O)C(CC(C)C)N(Cc3ccc(-c4ccc(OC)cc4)cc3)S(=O)(=O)CC2)nn1 CHEMBL1892495 NC(=O)C(Cc1ccc(C(F)(F)P(O)(O)=O)cc1)NC(=O)C(CC(O)=O)NC(Cc1ccc(C(F)(F)P(O)(O)=O)cc1)=O CHEMBL326115 CC(C)(C)Sc1c2cc(OCc3ncccc3)ccc2n(Cc2ccc(-c3nccs3)cc2)c1CC(C)(C)C(=O)O CHEMBL539650 CC1(C)N(c2cc(Cl)c(OCC(=O)Nc3ccccc3)cc2)C(N)=NC(N)=N1 CHEMBL1906991 N=c1n2cnc3n(cnc13)C1OC(COP(O)(=O)CP(O)(=O)OCC3OC2C(O)C3O)C(O)C1O CHEMBL608472 CC1OC(n2cnc3c(N)nc(Oc4ccccc4)nc23)C(O)C1O CHEMBL1807854 CCC(C)C(C(OC)=O)NC(=O)C(NC(C(C(C)C)NC(C(Cc1c[nH]c2ccc(F)cc21)NC(C(CCC(N)=O)NC(C(CC(O)=O)NC(C(NC(=O)CNC(C(C)NC(C(Cc1nc[nH]c1)NC(C(CCCN=C(N)N)NC(=O)C(CS)NC(C(N)C(C)O)=O)=O)=O)=O)Cc1c[nH]c2ccccc21)=O)=O)=O)=O)=O)CS CHEMBL1791382 Fc1cc(Cl)ccc1C(NC1CCN(c2ccccc2C(F)(F)F)CC1)c1cnccc1 CHEMBL1863000 fmcs-1.0/benchmark/mcsbench.py000755 000770 000024 00000150054 11756534646 016640 0ustar00dalkestaff000000 000000 #!/usr/bin/env python "Program to generate and run MCS benchmarks" import sys import re import argparse import time import gzip import os import random import datetime import itertools # Status codes COMPLETE = "." INCOMPLETE = "I" FAILURE = "F" KILLED = "X" TOTAL = "total" class Error(Exception): pass # A place to store the results of an MCS search class MCSResult(object): def __init__(self, status, num_fragments, num_atoms, num_bonds, dt, description): self.status = status self.num_fragments = num_fragments self.num_atoms = num_atoms self.num_bonds = num_bonds self.dt = dt self.description = description #################### Support code for the per-toolkit loaders class MolRecord(object): def __init__(self, id, mol, recno, filename): self.id = id self.mol = mol self.recno = recno self.filename = filename class LazyMolRecord(object): def __init__(self, id, record, recno, filename): self.id = id self.record = record self.recno = recno self.filename = filename self._mol = None @property def mol(self): if self._mol is None: self._mol = self._load_mol() # should I "self.record = None" here? return self._mol def _load_mol(self): raise NotImplementedError("Implement in subclass") class LazySmilesRecord(LazyMolRecord): def __init__(self, id, record, recno, filename): super(LazySmilesRecord, self).__init__(id, record, recno, filename) self.smiles = record.split()[0] def _get_format(filename): lcfilename = filename.lower() compression = None if lcfilename.endswith(".gz"): compression = ".gz" lcfilename = lcfilename[:-3] for suffix in (".smi", ".can", ".smiles", ".ism"): if lcfilename.endswith(suffix): return ("smi", compression) for suffix in (".sdf", ".mol", ".sd", ".mdl"): if lcfilename.endswith(suffix): return ("sdf", compression) raise Error("Unknown structure filename type %r" % (filename.encode("utf-8"),)) def get_record_ids(filename, id_tag): filetype, compression = _get_format(filename) if compression == ".gz": infile = gzip.open(filename) else: infile = open(filename, "U") if filetype == "smi": return _read_smiles_records(infile, filename) else: return _read_sdf_records(infile, filename, id_tag) def _read_smiles_records(infile, filename): for lineno, line in enumerate(infile): fields = line.split() if not fields: raise Error("Missing SMILES data for line %d of %r" % (lineno+1, filename)) if len(fields) == 1: raise Error("Missing identifier (column #2) for line %d of %r" % (lineno+1, filename)) yield lineno+1, fields[1], line def _record_id(record, id_pat, id_tag, recno, filename): if id_pat is None: pos = record.find("\n") return record[:pos].strip() m = id_pat.search(record) if m is None: raise Error("Cannot find id_tag %r in record #%d of %r" % (id_tag, recno+1, filename)) return m.group(1) def _read_sdf_records(infile, filename, id_tag): block = "" if id_tag is None: id_pat = None else: id_pat = re.compile(r"\n>\s+<" + re.escape(id_tag) + ">.*\n(.*)\n", re.MULTILINE) recno = 0 while 1: new_block = infile.read(100000) + infile.readline() if not new_block: if not block: break raise Error("Incomplete final SD record in %r" % (filename,)) block += new_block pos = block.find("\n\n$$$$\n") if pos == -1: if len(block) > 1000000: raise Error("Block size too large; is this an SD file?") continue start = pos+7 record = block[:start] yield recno, _record_id(record, id_pat, id_tag, recno, filename), record recno += 1 while 1: end = block.find("\n\n$$$$\n", start) if end == -1: block = block[start:] break end += 7 record = block[start:end] yield recno, _record_id(record, id_pat, id_tag, recno, filename), record recno += 1 start = end def _load_dataset(reader, filename, lazy, verbose): dataset = {} prev_recnos = {} if verbose: prev_time = time.time() if lazy: msg = "Lazy loading of all structures from %s\n" % (filename.encode("utf-8"),) status_msg = "\rLoaded %d records (lazy)" else: msg = "Loading all structures from %s\n" % (filename.encode("utf-8"),) status_msg = "\rLoaded %d structures" sys.stderr.write(msg) sys.stderr.flush() record = None for record in reader: id = record.id if id in dataset: msg = "Duplicate structure identifier %r in record #%d %r. Previous was record #%d" % ( id, record.recno, record.filename, prev_recnos[id]) raise Error(msg) if not lazy: record.mol # Parse the structure record and see if it's valid dataset[id] = record prev_recnos[id] = record.recno if verbose: if record.recno % 100 == 0: dt = time.time() - prev_time if dt > 1.0: prev_time = time.time() sys.stderr.write(status_msg % (record.recno,)) sys.stderr.flush() if verbose: if record is None: sys.stderr.write("\rNo structures loaded.\n") else: sys.stderr.write("\rLoaded %d structures. \n" % (record.recno,)) return dataset #################### fmcs code Chem = None fmcs = None rdkit_version = None def init_fmcs(): global Chem, fmcs, rdkit_version import fmcs from rdkit import Chem from rdkit import rdBase rdkit_version = getattr(rdBase, "rdkitVersion", "unknown") def rdkit_read_smiles_mols(infile, filename): for lineno, id, record in _read_smiles_records(infile, filename): yield LazyRDKitSmilesRecord(id, record, lineno, filename) class LazyRDKitSmilesRecord(LazySmilesRecord): def _load_mol(self): mol = Chem.MolFromSmiles(self.smiles) if mol is None: raise Error("Cannot parse SMILES %r on line %d of %r" % ( self.smiles, self.recno, self.filename)) return mol def rdkit_read_sdf_mols(infile, filename, id_tag): for molno, mol in enumerate(Chem.ForwardSDMolSupplier(infile)): recno = molno+1 if mol is None: raise Error("Unable to parse structure #%r" % (recno,)) if id_tag is None: id = mol.GetProp("_Name").strip() else: id = mol.GetProp(id_tag).strip() if not id: raise Error("Missing identifier for structure #%d of %r" % (recno, filename)) if len(id.split()) != 1: raise Error("Identifier %r for structure #%d of %r must not contain a whitespace characters" % (id, recno, filename)) yield MolRecord(id, mol, recno, mol) def fmcs_load_dataset(filename, id_tag, lazy, verbose): lcfilename = filename.lower() try: filetype, compression = _get_format(filename) if compression == ".gz": infile = gzip.open(filename) else: infile = open(filename, "U") if filetype == "smi": reader = rdkit_read_smiles_mols(infile, filename) else: reader = rdkit_read_sdf_mols(infile, filename, id_tag) except IOError, err: raise Error("Cannot open structure file: %s" % (err,)) return _load_dataset(reader, filename, lazy, verbose) def fmcs_find_mcs(query_mols, args): t1 = time.time() mcs = fmcs.fmcs(query_mols, min_num_atoms = args.min_num_atoms, maximize = args.maximize, atom_compare = args.atom_compare, bond_compare = args.bond_compare, ring_matches_ring_only = args.ring_matches_ring_only, complete_rings_only = args.complete_rings_only, timeout = args.timeout, #verbose=True ) t2 = time.time() if mcs.completed: status = COMPLETE else: status = INCOMPLETE if mcs.smarts is None: num_atoms = num_bonds = num_fragments = 0 description = "-" else: num_fragments = 1 num_atoms = mcs.num_atoms num_bonds = mcs.num_bonds description = mcs.smarts return MCSResult(status, num_fragments, num_atoms, num_bonds, dt=t2-t1, description=description) ######## Indigo code indigo = IndigoException = None def init_indigo(): if os.path.exists("/Users/dalke/ftps/indigo-python-1.1-rc-universal"): sys.path.insert(0, "/Users/dalke/ftps/indigo-python-1.1-rc-universal") global indigo, IndigoException from indigo import Indigo, IndigoException indigo = Indigo() def indigo_read_smiles_mols(infile, filename, aromatize, fold_hydrogens): for lineno, id, record in _read_smiles_records(infile, filename): yield LazyIndigoSmilesMol(id, record, lineno, filename, aromatize, fold_hydrogens) class LazyIndigoSmilesMol(LazySmilesRecord): def __init__(self, id, data, recno, filename, aromatize, fold_hydrogens): super(LazyIndigoSmilesMol, self).__init__(id, data, recno, filename) self.filename = filename self.aromatize = aromatize self.fold_hydrogens = fold_hydrogens def _load_mol(self): mol = indigo.loadMolecule(self.smiles) # and on error .... ? XXX if self.aromatize: mol.aromatize() if self.fold_hydrogens: mol.foldHydrogens() return mol def indigo_read_sdf_mols(filename, id_tag, aromatize, fold_hydrogens): for molno, mol in enumerate(indigo.iterateSDFile(filename)): recno = molno + 1 if id_tag is None: id = mol.name().strip() else: try: id = mol.getProperty(id_tag) except IndigoException: raise Error("Cannot find tag %r for record #%d of %r" % (id_tag, recno, filename)) if not id: raise Error("Missing identifier for record #%d of %r" % (recno, filename)) if aromatize: mol.aromatize() if fold_hydrogens: mol.foldHydrogens() if len(id.split()) != 1: raise Error("Identifier for record $%d must not contain a space" % (recno, filename)) yield MolRecord(id, mol, recno, filename) def indigo_load_dataset(filename, id_tag, aromatize=True, fold_hydrogens=True, lazy=False, verbose=False): lcfilename = filename.lower() try: filetype, compression = _get_format(filename) if filetype == "smi": if compression == ".gz": infile = gzip.open(filename) else: infile = open(filename, "U") reader = indigo_read_smiles_mols(infile, filename, aromatize, fold_hydrogens) else: reader = indigo_read_sdf_mols(filename, id_tag, aromatize, fold_hydrogens) except (IOError, IndigoException), err: raise Error("Cannot open structure file: %s" % (err,)) return _load_dataset(reader, filename, lazy=lazy, verbose=verbose) def indigo_find_mcs_exact(query_mols, args): return _indigo_find_mcs(query_mols, args, "exact") def indigo_find_mcs_approx(query_mols, args): method = "approx %d" % (args.iterations,) return _indigo_find_mcs(query_mols, args, method) def _indigo_find_mcs(query_mols, args, method): if args.timeout is not None: indigo.setOption("timeout", int(round(args.timeout * 1000))) arr = indigo.createArray() for mol in query_mols: #print " ", mol.smiles() arr.arrayAdd(mol) t1 = time.time() try: scaf = indigo.extractCommonScaffold(arr, method) t2 = time.time() except IndigoException, err: t2 = time.time() if "There are no scaffolds found" in str(err): status = COMPLETE num_fragments = num_atoms = num_bonds = 0 description = "-" elif "timed out" in str(err): status = FAILURE num_fragments = num_atoms = num_bonds = -1 description = "-" else: raise else: status = COMPLETE num_fragments = 1 if args.maximize == "atoms": data = [(scaffold.countAtoms(), scaffold.countBonds(), scaffold.smiles()) for scaffold in scaf.allScaffolds().iterateArray()] assert data data.sort(reverse=True) num_atoms, num_bonds, description = data[0] elif args.maximize == "bonds": data = [(scaffold.countBonds(), scaffold.countAtoms(), scaffold.smiles()) for scaffold in scaf.allScaffolds().iterateArray()] assert data data.sort(reverse=True) num_bonds, num_atoms, description = data[0] else: raise AssertionError(args.maximize) if not data: num_fragments = num_atoms = num_bonds = 0 description = "-" status = COMPLETE return MCSResult(status, num_fragments, num_atoms, num_bonds, t2-t1, description) ######## class _Writer(object): def __init__(self, outfile): self.outfile = outfile def _writeline(self, message): message = message.replace("\n", "") self.outfile.write(message + "\n") self.outfile.flush() def _writeline_progress(self, message): if self.progress_file is not None: message = message.replace("\n", "") self.progress_file.write(message + "\n") self.progress_file.flush() def comment(self, comment): self._writeline("# " + comment) def summary(self, comment): self._writeline("# " + comment) def progress(self, message): self._writeline("## " + message) def software(self, software): self._writeline("#software " + software) def options(self, options): self._writeline("#options " + options) def timestamp(self, now): self._writeline("#timestamp " + now.isoformat()) def error(self, message): self._writeline("#Error " + message) def file(self, filename): self._writeline("#File " + filename.encode("utf-8")) def id_tag(self, tag): self._writeline("#Id-tag " + tag) def token(self, token): self._writeline(token.tostring()) class MCSBenchmarkWriter(_Writer): def magic(self): self._writeline("#MCS-Benchmark/1") def error(self, message): self._writeline("#Error " + message) def file(self, filename): self._writeline("#File " + filename.encode("utf-8")) def id_tag(self, tag): self._writeline("#Id-tag " + tag) def mcs_result(self, label, ids, result): self._writeline("%s %s" % (label, " ".join(ids))) if result is not None: self.comment(" Took %.2f seconds" % (result.dt,)) def mcs_result_all(self, label, result): self._writeline("%s all" % (label,)) if result is not None: self.comment(" Took %.2f seconds" % (result.dt,)) class MCSBenchmarkOutputWriter(_Writer): def __init__(self, outfile): self.outfile = outfile def _writeline(self, message): message = message.replace("\n", "") self.outfile.write(message + "\n") self.outfile.flush() def magic(self): self._writeline("#MCS-Benchmark-Output/1") def _mcs_result(self, label, result): self._writeline(label + " " + "{0.status} {0.num_fragments} {0.num_atoms} {0.num_bonds} {0.dt:.2f} {0.description}".format( result)) def mcs_result(self, label, ids, result): if ids: self.comment("Using " + " ".join(ids)) self._mcs_result(label, result) def mcs_result_all(self, label, result): self.comment("Using all structures ...") return self.mcs_result(label, None, result) class MCSSearch(object): header_fields = ["magic", "software", "options", "date", "timerange"] def __init__(self, args): self.args = args self.dataset = None self.id_tag = None if args.min_time <= 0.0: if args.max_time is None: check_time = lambda dt: 1 timerange = None else: check_time = lambda dt: dt <= args.max_time timerange = "Displaying searches which took at most %.1f seconds" % (args.max_time,) else: if args.max_time is None: check_time = lambda dt: args.min_time <= dt timerange = "Displaying searches which took at least %.1f seconds" % (args.min_time,) else: check_time = lambda dt: args.min_time <= dt <= args.max_time timerange = "Displaying searches which took between %.1f and %.1f seconds" % ( args.min_time, args.max_time) self._check_time = check_time self._timerange = timerange def write_header(self, output): for name in self.header_fields: getattr(self, "write_"+name)(output) def write_magic(self, output): output.magic() def write_software(self, output): raise NotImplementedError("Must be implemented in the subclass") def write_options(self, output): raise NotImplementedError("Must be implemented in the subclass") def write_date(self, output): output.timestamp(datetime.datetime.now()) def write_timerange(self, output): if self._timerange is not None: output.comment(self._timerange) def process(self, output, token, stats): try: if isinstance(token, FileStmt): self.process_file(output, token) elif isinstance(token, IdTagStmt): self.process_id_tag(output, token) elif isinstance(token, CommentStmt): self.process_comment(output, token) elif isinstance(token, RequiredStmt): self.process_required(output, token) elif isinstance(token, OptionalStmt): self.process_optional(output, token) elif isinstance(token, MCSRequestAll): self.process_request_all(output, token, stats) elif isinstance(token, MCSRequest): self.process_request(output, token, stats) elif isinstance(token, MagicStmt): self.process_magic(output, token) elif isinstance(token, ProgressStmt): self.process_progress(output, token) else: raise Error("Unknown token %r" % (token,)) except Error, err: output.error(str(err)) raise def process_magic(self, output, token): pass def process_file(self, output, token): self.dataset = None try: dataset = self.load_dataset(token.filename, self.id_tag) except IOError, msg: raise Error("Cannot read %s: %r" % (token.filename, msg)) else: output.file(token.filename) output.progress(" Loaded %d structures." % (len(dataset),)) self.dataset = dataset def process_id_tag(self, output, token): self.id_tag = token.tag def process_comment(self, output, token): output.comment(token.comment) def process_required(self, output, token): raise Error("Unsupported required line %r" % (token.tostring(),)) def process_optional(self, output, token): return def process_progress(self, output, token): return def process_request_all(self, output, token, stats): if self.dataset is None: raise Error("No structure filename specified; cannot do MCS search") mcs_result = self.find_mcs(self.dataset.values(), self.args) stats[mcs_result.status].add(mcs_result.dt, mcs_result.num_atoms, mcs_result.num_bonds) stats[TOTAL].add(mcs_result.dt, mcs_result.num_atoms, mcs_result.num_bonds) if self._check_time(mcs_result.dt): output.mcs_result_all(token.label, mcs_result) def process_request(self, output, token, stats): dataset = self.dataset if dataset is None: raise Error("No structure filename specified; cannot do MCS search") query_mols = [] for id in token.ids: record = self.dataset.get(id, None) if record is None: raise Error("Cannot find id %r in the current dataset" % (id,)) query_mols.append(record.mol) if len(query_mols) < 2: raise Error("Must have at least two molecules in order to find the MCS") mcs_result = self.find_mcs(query_mols, self.args) stats[mcs_result.status].add(mcs_result.dt, mcs_result.num_atoms, mcs_result.num_bonds) stats[TOTAL].add(mcs_result.dt, mcs_result.num_atoms, mcs_result.num_bonds) if self._check_time(mcs_result.dt): output.mcs_result(token.label, token.ids, mcs_result) ####### class FMCSSearch(MCSSearch): def __init__(self, args): super(FMCSSearch, self).__init__(args) init_fmcs() def load_dataset(self, filename, id_tag): return fmcs_load_dataset(filename, id_tag, self.args.lazy, self.args.verbose) find_mcs = staticmethod(fmcs_find_mcs) def write_software(self, output): output.software("fmcs/" + fmcs.__version__ + " RDKit/" + rdkit_version) def write_options(self, output): args = self.args s = "atom-compare=%s bond-compare=%s min-num-atoms=%s" % ( args.atom_compare, args.bond_compare, args.min_num_atoms) if args.complete_rings_only: s += " complete-rings-only=True" elif args.ring_matches_ring_only: s += " ring-matches-ring-only=True" if args.timeout is not None: s += " timeout={0:.2f}".format(args.timeout) output.options(s) class IndigoExactSearch(MCSSearch): def __init__(self, args): super(IndigoExactSearch, self).__init__(args) init_indigo() def load_dataset(self, filename, id_tag): return indigo_load_dataset(filename, id_tag, self.args.aromatize, self.args.fold_hydrogens, self.args.lazy, verbose=self.args.verbose) find_mcs = staticmethod(indigo_find_mcs_exact) def write_software(self, output): output.software("Indigo/" + indigo.version() + " extractCommonScaffold") def write_options(self, output): s = "method=exact maximize=%s atom-compare=elements bond-compare=bondtypes" % (self.args.maximize,) s += " aromatize=%s fold-hydrogens=%s" % (self.args.aromatize, self.args.fold_hydrogens) if self.args.timeout is not None: s += " timeout={0:.2f}".format(self.args.timeout) output.options(s) class IndigoApproxSearch(MCSSearch): def __init__(self, args): super(IndigoApproxSearch, self).__init__(args) init_indigo() def load_dataset(self, filename, id_tag): return indigo_load_dataset(filename, id_tag, self.args.aromatize, self.args.fold_hydrogens, self.args.lazy, verbose=self.args.verbose) find_mcs = staticmethod(indigo_find_mcs_approx) def write_software(self, output): output.software("Indigo/" + indigo.version() + " extractCommonScaffold") def write_options(self, output): s = "method=approx iterations=%d maximize=%s atom-compare=elements bond-compare=bondtypes" % ( self.args.iterations, self.args.maximize) s += " aromatize=%s fold-hydrogens=%s" % (self.args.aromatize, self.args.fold_hydrogens) if self.args.timeout is not None: s += " timeout={0:.2f}".format(self.args.timeout) output.options(s) ####### class MagicStmt(object): type = "Magic" version = 1 def __init__(self, line): self.line = line def tostring(self): return self.line class RequiredStmt(object): type = "Required" def __init__(self, name, text): self.name = name self.text = text def tostring(self): return "#%s %s" % (self.name, self.text) class FileStmt(RequiredStmt): type = "File" def __init__(self, filename): super(FileStmt, self).__init__("File", filename.encode("utf8")) self.filename = filename class IdTagStmt(RequiredStmt): type = "IdTag" def __init__(self, tag): super(IdTagStmt, self).__init__("Id-tag", tag) self.tag = tag class OptionalStmt(object): type = "Optional" def __init__(self, name, text): self.name = name self.text = text def tostring(self): return "#%s %s" % (self.name, self.text) class CommentStmt(object): type = "Comment" def __init__(self, comment): self.comment = comment def tostring(self): return "# %s" % (self.comment,) class ProgressStmt(object): def __init__(self, line): self.line = line def tostring(self): return line class MCSRequest(object): type = "MCSRequest" def __init__(self, label, ids): self.label = label self.ids = ids def tostring(self): return "%s %s" % (self.label, " ".join(self.ids)) class MCSRequestAll(object): type = "MCSRequestAll" def __init__(self, label): self.label = label def tostring(self): return "%s all" % (self.label,) ## class BenchmarkReader(object): def __init__(self, infile, controlfile=None): self.infile = infile self.lineno = 0 self.controlfile = controlfile def _readline(self): if self.controlfile is not None: self.controlfile.write("#Ready\n") self.controlfile.flush() line = self.infile.readline() if line: self.lineno += 1 return line def __iter__(self): return iter(self._next_token, None) def _next_token(self): if self.lineno == 0: first_line = self._readline() if not first_line: raise Error("Empty input file; missing header line") if first_line != "#MCS-Benchmark/1\n": name = getattr(self.infile, "name", None) if name is not None: name = repr(name) else: name = "input" raise Error("First line of %s must be '#MCS-Benchmark/1', not %r" % (name, first_line)) return MagicStmt(first_line) line = self._readline() if not line: # End of file return None try: # Remove terminal newline line = line.rstrip("\n") if line.startswith("#File "): _, _, filename = line.partition(" ") return FileStmt(filename.decode("utf8")) elif line.startswith("#Id-tag "): return IdTagStmt(line[8:].strip()) elif line.startswith("# "): return CommentStmt(line[2:]) elif line == "#": return CommentStmt("") elif line.startswith("##"): return ProgressStmt(line) elif line.startswith("#"): c = line[1] if not c.isalpha(): raise Error("Unsupported statement %r" % (line,)) name, _, text = line.partition(" ") name = name[1:] if c == c.upper(): return RequiredStmt(name, text) else: return OptionalStmt(name, text) else: # This must be a request for an MCS comparison return parse_mcs_request(line) except ValueError, err: raise ValueError("%s at line %d" % (err, self.lineno)) def parse_mcs_request(line): # It's in the form: # label id[0] id[1]> .... # -or- # label 'all' assert line[:1] != "#", "Should already have been checked" assert not line[:1].isspace() fields = line.split() if len(fields) == 1: raise ValueError("Missing identifiers: %r" % (line,)) label = fields[0] if len(fields) == 2: option = fields[1] if option == 'all': return MCSRequestAll(label) raise ValueError("Unknown MCS request option %r" % (option,)) return MCSRequest(label, fields[1:]) ##### # mcsbenchmark indigo --args x.mcsb # mcsbenchmark indigo-approx --args x.mcsb # mcsbenchmark fmcs --args x.mcsb # mcsbenchmark pairs --seed N --num-tests 1000 structure_filename --prefix spam{.smi} {.mcsb} # mcsbenchmark neighbors --seed N --num 1000 -k k --threshold T --prefix spam{.smi} {.mcsb} structure_filename fps_filename def parse_timeout(s): if s == "none": return None timeout = float(s) if timeout < 0.0: raise argparse.ArgumentTypeError("Must be a non-negative value, not %r" % (s,)) return timeout def _add_standard_mcs_options(parser): parser.add_argument("--timeout", type=parse_timeout, default=None, metavar="SECONDS", help="Quit the MCS calculation after SECONDS seconds") parser.add_argument("--min-time", type=float, default=0.0, metavar="SECONDS", help="Do not report searches taking less than SECONDS seconds") parser.add_argument("--max-time", type=float, default=None, metavar="SECONDS", help="Do not report searches taking more than SECONDS seconds") parser.add_argument("--lazy", action="store_true", help="Do not parse the structure records until needed") parser.add_argument("--output-format", choices=["mcs-output", "mcs-benchmark"], default=None) parser.add_argument("--client", action="store_true", help="Enable experimental client protocol") parser.add_argument("--progress", action="store_true", help="Write partial progress information to the benchmark output file") parser.add_argument("--verbose", action="store_true", help="Write status and summary information to stderr") parser = argparse.ArgumentParser(description="Run an MCS benchmark or generate benchmark data") subparsers = parser.add_subparsers(title="subcommands", description = "Valid subcommands") parser_fmcs = subparsers.add_parser("fmcs", help="Benchmark fmcs") if 1: parser_fmcs.add_argument("--maximize", choices=["atoms", "bonds"], default="atoms", help="Should the MCS maximize the number of atoms or the number of bonds?") parser_fmcs.add_argument("--atom-compare", choices=["any", "elements", "isotopes"], default="elements", help=( "Specify the atom comparison method. With 'any', every atom matches every " "other atom. With 'elements', atoms match only if they contain the same element. " "With 'isotopes', atoms match only if they have the same isotope number; element " "information is ignored so [5C] and [5P] are identical. (Default: elements)")) parser_fmcs.add_argument("--bond-compare", choices=["any", "ignore-aromaticity", "bondtypes"], default="bondtypes", help=( "Specify the bond comparison method. With 'any', every bond matches every " "other bond. With 'ignore-aromaticity', aromatic bonds match single, aromatic, " "and double bonds, but no other types match each other. With 'bondtypes', bonds " "are the same only if their bond type is the same. (Default: bondtypes)")) parser_fmcs.add_argument("--min-num-atoms", type=int, default=2, metavar="INT", help="Minimum number of atoms in the MCS. Must be at least 2. (Default: 2)") parser_fmcs.add_argument("--ring-matches-ring-only", action="store_true", help= "Modify the bond comparison so that ring bonds only match ring bonds and chain " "bonds only match chain bonds. (Ring atoms can still match non-ring atoms.)") parser_fmcs.add_argument("--complete-rings-only", action="store_true", help= "If a bond is a ring bond in the input structures and a bond is in the MCS " "then the bond must also be in a ring in the MCS. Selecting this option also " "enables --ring-matches-ring-only.") _add_standard_mcs_options(parser_fmcs) parser_fmcs.add_argument("mcsb_filename", nargs="?") parser_fmcs.set_defaults(cmd="fmcs") parser_indigo_exact = subparsers.add_parser("indigo-exact", help="Benchmark Indigo's extractCommonScaffold exact search") if 1: parser_indigo_exact.add_argument( "--maximize", choices=["atoms", "bonds"], default="atoms", help="Should the MCS maximize the number of atoms or the number of bonds?") parser_indigo_exact.add_argument("--no-aromatize", dest="aromatize", action="store_false", help="Don't reperceive input aromaticity") parser_indigo_exact.add_argument("--no-fold-hydrogens", dest="fold_hydrogens", action="store_false", help="Don't remove hydrogens from the input structure") _add_standard_mcs_options(parser_indigo_exact) parser_indigo_exact.add_argument("mcsb_filename", nargs="?") parser_indigo_exact.set_defaults(cmd="indigo") parser_indigo_approx = subparsers.add_parser("indigo-approx", help="Benchmark Indigo's extractCommonScaffold approximate search") if 1: parser_indigo_approx.add_argument( "--maximize", choices=["atoms", "bonds"], default="atoms", help= "Should the MCS maximize the number of atoms or the number of bonds?") parser_indigo_approx.add_argument("--iterations", type=int, default=1000, metavar="N", help="Stop the search after N iterations (Default: 1000)") parser_indigo_approx.add_argument("--no-aromatize", dest="aromatize", action="store_false", help="Don't reperceive input aromaticity") parser_indigo_approx.add_argument("--no-fold-hydrogens", dest="fold_hydrogens", action="store_false", help="Don't remove hydrogens from the input structure") _add_standard_mcs_options(parser_indigo_approx) parser_indigo_approx.add_argument("mcsb_filename", nargs="?") parser_indigo_approx.set_defaults(cmd="indigo-approx") parser_random = subparsers.add_parser("random", help="Generate an MCS benchmark file using randomly selected records from a structure file") if 1: parser_random.add_argument("--seed", type=int, help = "initial random number seed") parser_random.add_argument("-k", type=int, default=2, help="select k elements for each test") parser_random.add_argument("--num-tests", "-n", type=int, default=100, metavar="N", help = "number of test pairs to generate") parser_random.add_argument("--id-tag", metavar="TAG", help = "SD tag name containing the primary identifier") parser_random.add_argument("--subset-filename", metavar="FILENAME", help = "Save the subset of the structures used for the tests into FILENAME") parser_random.add_argument("--verbose", action="store_true", help="Write status information to stderr") parser_random.add_argument("structure_filename", help = "input SD or SMILES file") parser_random.set_defaults(cmd="random") parser_neighbors = subparsers.add_parser("neighbors", help="Generate an MCS benchmark file using nearest-neighbor searches of a fingerprint file") if 1: parser_neighbors.add_argument("--seed", type=int, help = "initial random number seed") parser_neighbors.add_argument("--num-tests", "-n", type=int, default=100, metavar="N", help = "number of test cases to generate") parser_neighbors.add_argument("--k", "-k", type=int, default=None, help = "maximum number of neighgors to use") parser_neighbors.add_argument("--k-min", type=int, default=2, help = "minimum number of neighbors to use") parser_neighbors.add_argument("--threshold", type=float, default=None, help = "minimum threshold") parser_neighbors.add_argument("--prefix", help = "output prefix for the MCS and structure filenames") parser_neighbors.add_argument("--structures", metavar="FILENAME", help = "input SD or SMILES file (Default: use the FPS source field)") parser_neighbors.add_argument("--id-tag", metavar="TAG", help = "SD tag name containing the primary identifier") parser_neighbors.add_argument("--subset-filename", metavar="FILENAME", help = "Save the subset of the structures used for the tests into FILENAME") parser_neighbors.add_argument("--verbose", action="store_true", help="Write progress information to stderr") parser_neighbors.add_argument("fps_filename", help = "structure fingerprints for the similarity search") parser_neighbors.set_defaults(cmd="neighbors") parser_subset = subparsers.add_parser("subset", help= ("Given a benchmark file with one '#File', create a new structure " "file containing only the records from the file which are used by the benchmark.")) if 1: parser_subset.add_argument("--subset-filename", metavar="FILENAME", required=True, help = "Save the subset of the structures used for the tests into FILENAME") parser_subset.add_argument("--verbose", action="store_true", help="Write progress information to stderr") parser_subset.add_argument("mcsb_filename") parser_subset.set_defaults(cmd="subset") def get_benchmark_reader(filename, as_client): if filename is None: infile = sys.stdin else: infile = open(filename) if as_client: controlfile = sys.stdout else: controlfile = None return BenchmarkReader(infile, controlfile) class Stat(object): def __init__(self, name): self.name = name self.count = 0 self.total_time = 0.0 self.total_num_atoms = self.total_num_bonds = 0 def __len__(self): return self.count def add(self, dt, num_atoms=-1, num_bonds=-1): self.count += 1 self.total_time += dt if (num_atoms == -1) != (num_bonds == -1): raise AssertionError("Both num_atoms and num_bonds must be -1, or both not -1") if num_atoms != -1: self.total_num_atoms += num_atoms self.total_num_bonds += num_bonds @property def per_second(self): if self.total_time == 0.0: return "N/A" else: return "{0:.1f}".format(self.count / self.total_time) @property def average_time(self): if self.count == 0: return "N/A" else: return "{0:.1f}".format(self.total_time/self.count) @property def average_num_atoms(self): if self.count == 0: return "N/A" return "{0:.1f}".format(self.total_num_atoms/float(self.count)) @property def average_num_bonds(self): if self.count == 0: return "N/A" return "{0:.1f}".format(self.total_num_bonds/float(self.count)) def format_stat(stat, show_division=True): if show_division: fmt = "{0.name}: {0.count}/{0.total_time:.2f}s ({0.per_second})" else: fmt = "{0.name}: {0.count}/{0.total_time:.2f}s" return fmt.format(stat) def do_search(args, searcher, output): benchmark_reader = get_benchmark_reader(args.mcsb_filename, args.client) searcher.write_header(output) stats = {TOTAL: Stat("Total"), COMPLETE: Stat("Complete"), INCOMPLETE: Stat("Incomplete"), FAILURE: Stat("Fail"), KILLED: Stat("Kill"), # Not yet needed ... } prev_count = 0 for token in benchmark_reader: searcher.process(output, token, stats) count = stats[TOTAL].count if count % 25 == 0 and count != prev_count: progress_msg = ( "{0.name}: {0.count}/{0.total_time:.1f}s ({0.per_second}/s) " "{1.name}: {1.count}/{1.total_time:.1f}s ({1.per_second}/s) " "{2.name}: {2.count}/{2.total_time:.1f}s " "{3.name}: {3.count} " "{4.name}: {4.count}").format( stats[TOTAL], stats[COMPLETE], stats[INCOMPLETE], stats[FAILURE], stats[KILLED]) if args.progress: output.progress(progress_msg) if args.verbose: sys.stderr.write("## " + progress_msg + "\n") sys.stderr.flush() prev_count = count if args.verbose: def summary(msg): output.summary(msg) sys.stderr.write(msg + "\n") else: summary = output.summary output.summary("") output.summary(" Summary") output.summary("") prefix = "{0.name} {0.count} in {0.total_time:.2f} seconds" per_second = prefix + " ({0.per_second}/second)" avg_time = prefix + " (average {0.average_time} sec)" match_size = " {0.total_num_atoms} atoms {0.total_num_bonds} bonds; average {0.average_num_atoms} atoms {0.average_num_bonds} bonds" summary(per_second.format(stats[TOTAL])) summary(match_size.format(stats[TOTAL])) summary(per_second.format(stats[COMPLETE])) summary(match_size.format(stats[COMPLETE])) summary(per_second.format(stats[INCOMPLETE])) summary(match_size.format(stats[INCOMPLETE])) summary(avg_time.format(stats[FAILURE])) summary(avg_time.format(stats[KILLED])) def open_search_output(args): if args.output_format is None or args.output_format == "mcs-benchmark-output": return MCSBenchmarkOutputWriter(sys.stdout) if args.output_format == "mcs-benchmark": return MCSBenchmarkWriter(sys.stdout) raise AssertionError("Unknown format name %r" % (args.output_format,)) def do_random(args): if args.k < 2: parser_random.error("-k must be at least 2") if args.num_tests <= 0: parser_random.error("--num-tests must be at least 1") ids = [] for recno, id, record in get_record_ids(args.structure_filename, args.id_tag): ids.append(id) if args.k > len(ids): raise SystemExit("-k is %d but there are only %d records in %r" % ( args.k, len(ids), args.structure_filename.encode("utf-8"))) all_query_ids = [] seed = args.seed if seed is None: seed = random.randrange(2**32) rng = random.Random(seed) for i in xrange(args.num_tests): query_ids = rng.sample(ids, args.k) all_query_ids.append(query_ids) needed_ids = set(itertools.chain.from_iterable(all_query_ids)) file_filename = _make_subset_structure_file( args.structure_filename, args.subset_filename, args.id_tag, needed_ids) output = _start_select_output(args, file_filename) output.comment("%d randomly generated tests, each with %d ids. Seed=%d" % ( args.num_tests, args.k, seed)) _write_all_queries(output, all_query_ids, None) def do_neighbors(args): try: import chemfp except ImportError: sys.stderr.write("Please install chemfp from http://code.google.com/p/chem-fingerprints/\n") raise if args.verbose: sys.stderr.write("Reading fingerprints from %s\n" % (args.fps_filename.encode("utf-8"),)) sys.stderr.flush() fps = chemfp.load_fingerprints(args.fps_filename) ids = fps.ids if args.k_min < 2: parser_neighbors.error("--k-min must be at least 2") k_min = args.k_min if args.k is None: if args.threshold is None: k = 3 threshold = 0.7 description = "3-nearest Tanimoto search with threshold 0.700" else: k = None threshold = args.threshold description = "Tanimoto search with threshold %.3f" % (threshold,) else: k = args.k if args.k < k_min: parser_neighbors.error("--k must be at least equal to --k-min, or left unspecified") if args.threshold is None: threshold = 0.0 description = "%d-nearest Tanimoto search" % (k,) else: threshold = args.threshold description = "%d-nearest Tanimoto search with threshold %.3f" % (k, threshold) if args.structures is None: sources = fps.metadata.sources if len(sources) == 1: structure_filename = sources[0] else: if not sources: raise Error("No --structures specified and no sources listed in %r" % ( args.fps_filename,)) raise Error("No --structures specified and too many sources listed in %r" % ( args.fps_filename,)) else: structure_filename = args.structures seed = args.seed if seed is None: seed = random.randrange(2**32) rng = random.Random(seed) query_index = rng.randrange(len(fps)) no_hits = 0 all_query_ids = [] messages = [] if args.verbose: sys.stderr.write(description + "\n") sys.stderr.flush() while len(all_query_ids) < args.num_tests: if args.verbose: n = len(all_query_ids) + 1 if n == 1 or (n % 10 == 0): sys.stderr.write("\rNeighbor search %d/%d" % (n, args.num_tests)) sys.stderr.flush() query_id, query_fp = rng.choice(fps) if k is None: hits = fps.threshold_tanimoto_search_fp(query_fp, threshold=threshold) hits.reorder("decreasing-score") else: hits = fps.knearest_tanimoto_search_fp(query_fp, k=k, threshold=threshold) if len(hits) < k_min: if no_hits is not None: no_hits += 1 if no_hits > 1000: raise Error("Tried %d times to find a similarity match, and failed") continue else: no_hits = None all_query_ids.append(hits.get_ids()) messages.append("query=%s num hits=%d minimum score=%.2f " % ( query_id, len(hits), hits.get_scores()[-1])) if args.verbose: sys.stderr.write("\rCompleted %d similarity searches.\n" % (args.num_tests,)) # Save the needed structures to a new structure file needed_ids = set(itertools.chain.from_iterable(all_query_ids)) file_filename = _make_subset_structure_file( structure_filename, args.subset_filename, args.id_tag, needed_ids, args.verbose) if args.verbose: sys.stderr.write("Writing MCS benchmark to stdout\n") output = _start_select_output(args, file_filename) output.comment("Test cases found using " + description + ". Seed=%d" % (seed,)) _write_all_queries(output, all_query_ids, messages) if args.verbose: sys.stderr.write("Done.\n") def _make_subset_structure_file(structure_filename, subset_filename, id_tag, needed_ids, verbose=False): if subset_filename is None: return structure_filename input_filetype, input_compression = _get_format(structure_filename) output_filetype, output_compression = _get_format(subset_filename) if input_filetype != output_filetype: raise SystemExit("Input is a %r file but the output is a %r file" % ( input_filetype, output_filetype)) if output_compression == ".gz": outfile = gzip.open(subset_filename, "w") else: outfile = open(subset_filename, "w") found_ids = set() try: for recno, id, record in get_record_ids(structure_filename, id_tag): if verbose: if recno == 1 or recno % 1000 == 0: sys.stderr.write("\rProcessing record %d" % (recno,)) sys.stderr.flush() if id in needed_ids: if id in found_ids: raise Error("Multiple records with the id %r" % (id,)) outfile.write(record) found_ids.add(id) if len(found_ids) == len(needed_ids): break if verbose: sys.stderr.write("\rProcessed %d records\n" % (recno,)) sys.stderr.flush() finally: outfile.close() if found_ids != needed_ids: diff = needed_ids - found_ids if len(diff) < 10: raise Error("Could not find %d required identifiers from %r: %s" % ( len(diff), structure_filename.encode("utf-8"), " ".join(sorted(needed_ids)))) else: raise Error("Could not find %d required identifiers from %r, examples: %s ..." % ( len(diff), structure_filename.encode("utf-8"), " ".join(sorted(needed_ids)[:10]))) return subset_filename def _start_select_output(args, file_filename): output = MCSBenchmarkWriter(sys.stdout) output.magic() if args.id_tag is not None: output.id_tag(args.id_tag) output.file(file_filename) return output def _write_all_queries(output, all_query_ids, messages=None): if messages is None: for label_i, query_ids in enumerate(all_query_ids): output.mcs_result(str(label_i+1), query_ids, None) else: for label_i, (query_ids, message) in enumerate(zip(all_query_ids, messages)): if message is not None: output.comment(message) output.mcs_result(str(label_i+1), query_ids, None) def do_subset(args): benchmark_reader = get_benchmark_reader(args.mcsb_filename, as_client=False) outfile = sys.stdout benchmark_writer = MCSBenchmarkWriter(outfile) old_structures = None id_tag = None needed_ids = set() for token in benchmark_reader: if isinstance(token, FileStmt): if old_structures is None: old_structures = token.filename token.filename = args.subset_filename else: raise Error("'subset' only supports one #File but multiple #File lines found") elif isinstance(token, MCSRequestAll): raise Error("Cannot make a subset; there is an MCS request 'all' line: %s" % (token.tostring(),)) elif isinstance(token, MCSRequest): if old_structures is None: raise Error("MCS request %r but no #File specified" % (token.tostring(),)) needed_ids.update(token.ids) elif isinstance(token, IdTagStmt): # This does not doing a rigorous validity test id_tag = token.tag benchmark_writer.token(token) outfile.close() if needed_ids: _make_subset_structure_file(old_structures, args.subset_filename, id_tag, needed_ids) else: # Make an empty file. open(args.save_structures, "w").close() def main(args=None): args = parser.parse_args(args) if args.cmd == "fmcs": if args.min_num_atoms < 2: parser.error("--min-num-atoms must be at least 2") output = open_search_output(args) searcher = FMCSSearch(args) do_search(args, searcher, output) elif args.cmd == "indigo": output = open_search_output(args) searcher = IndigoExactSearch(args) do_search(args, searcher, output) elif args.cmd == "indigo-approx": output = open_search_output(args) searcher = IndigoApproxSearch(args) do_search(args, searcher, output) elif args.cmd == "random": do_random(args) elif args.cmd == "neighbors": do_neighbors(args) elif args.cmd == "subset": do_subset(args) else: raise AssertionError("not implemented: %r" % (args.cmd,)) if __name__ == "__main__": main(sys.argv[1:]) fmcs-1.0/benchmark/README000644 000770 000024 00000065166 11754344113 015354 0ustar00dalkestaff000000 000000 mcsbenchmark.py Important URLs: - fmcs is an MCS program from https://bitbucket.org/dalke/fmcs - It uses the RDKit toolkit. Get it from http://rdkit.org/ - Indigo is a toolkit with built-in MCS suport. Get it from http://ggasoftware.com/opensource/indigo - chemfp is a Python library for fingerprint-based similarity searches. Get it from http://code.google.com/p/chem-fingerprints/ Running a benchmark =================== This is a command-line tool to generate and run MCS benchmarks. It's based around an "MCSB" ("MCS Benchmark") file. Here is the contents of "example.mcsb": #MCS-Benchmark/1 #File chembl13_knearest_2.smi 16 CHEMBL173535 CHEMBL368519 The first line describes the format. A line starting with "#File" states the filename containing the structures. Lines which do not start with '#' describe the MCS test to carry out. In this case, line 3 says that test "16" (it's an arbitrary label) is a comparison between CHEMBL173535 and CHEMBL368519. To run this benchmark using fmcs (this assumes that fmcs and RDKit are already installed): python mcsbench.py fmcs example.mcsb The output should be similar to: #MCS-Benchmark-Output/1 #software fmcs/1.0b1 RDKit/2011.12.1pre #options atom-compare=elements bond-compare=bondtypes min-num-atoms=2 #timestamp 2012-05-09T00:24:25.790080 #File chembl13_knearest_2.smi # Loaded 2000 structures. # Using CHEMBL173535 CHEMBL368519 16 . 1 17 19 0.11 [#6]-[#6]-[#6]-1-[#6]-[#6]:2:[#6](:[#7]:[#6]:3:[#7]:[#6]:[#7]:[#7]:3:[#6]:2-[#7]-1-[#6]-[#6])-[#6] # # Summary # # Total 1 in 0.11 seconds (9.3/second) # 17 atoms 19 bonds; average 17.0 atoms 19.0 bonds # Complete 1 in 0.11 seconds (9.3/second) # 17 atoms 19 bonds; average 17.0 atoms 19.0 bonds # Incomplete 0 in 0.00 seconds (N/A/second) # 0 atoms 0 bonds; average N/A atoms N/A bonds # Fail 0 in 0.00 seconds (average N/A sec) # Kill 0 in 0.00 seconds (average N/A sec) The first line describes the format. The "#software" line describes the software used to compute the MCS and the "#options" line describes the specific MCS search parameters. The "#timestamp" line shows when the benchmark was run. You can see I work late hours. Lines which do not start with a '#' contain the MCS results. The only result here is for test "16", which is the same label as the input. The other fields are space separated, and broken down as: 16 . 1 17 19 0.11 [#6]-[#6]-[#6]-1-[#6]-[#6]:2:[#6](:[#7]:[#6]:3:[#7]:[#6]:[#7]:[#7]:3:[#6]:2-[#7]-1-[#6]-[#6])-[#6] ^^^^^^^^^^^------ description; usually a SMILES or SMARTS pattern ^^^^----- MCS calculation time, in seconds ^^------ number of bonds in the MCS ^^------ number of bonds in the MCS ^------ number of fragments in the MCS ^----- status code; one of '.', 'I', 'F', 'X' ^----- the label (matches the input) The status codes mean: . = The algorithm completed and returned its best match I = The algorithm gave an incomplete result, because it timed out F = The algorithm failed to give a result, because it timed out X = The algorithm failed to exit after the timeout was reached If the status code is 'F' or 'X' then the number of fragments, atoms, and bonds are -1 and the description should be '-'. If the status code is '.' or 'I' but no MCS is found then the number of fragments, atoms, and bonds is 0 and the description should be '-'. Neither fmcs nor Indigo support disconnected MCSes so the number of fragments they report will never be larger than 1. This field is there to support MCS algorithms which find disconnected MCSes. Similarly, the benchmark supports Indigo's 'exact' and 'approx' extractCommonScaffold implementations. Here's the basic command-line for 'exact': python mcsbench.py indigo-exact example.mcsb The output should be similar to: #MCS-Benchmark-Output/1 #software Indigo/1.1-rc extractCommonScaffold #options method=exact maximize=atoms atom-compare=elements bond-compare=bondtypes aromatize=True fold_hydrogens=True #timestamp 2012-05-09T00:31:10.073172 #File chembl13_knearest_2.smi # Loaded 2000 structures. # Using CHEMBL173535 CHEMBL368519 16 . 1 17 19 0.02 CCN1C2:C(:C(:N:C3:N:2:N:C:N:3)C)CC1CC # # Summary # # Total 1 in 0.02 seconds (63.8/second) # 17 atoms 19 bonds; average 17.0 atoms 19.0 bonds # Complete 1 in 0.02 seconds (63.8/second) # 17 atoms 19 bonds; average 17.0 atoms 19.0 bonds # Incomplete 0 in 0.00 seconds (N/A/second) # 0 atoms 0 bonds; average N/A atoms N/A bonds # Fail 0 in 0.00 seconds (average N/A sec) # Kill 0 in 0.00 seconds (average N/A sec) Here's an example of the "approx" method python mcsbench.py indigo-approx example.mcsb and its corresponding output should look similar to: #MCS-Benchmark-Output/1 #software Indigo/1.1-rc extractCommonScaffold #options method=approx iterations=1000 maximize=atoms atom-compare=elements bond-compare=bondtypes aromatize=True fold_hydrogens=True #timestamp 2012-05-09T00:31:14.550301 #File chembl13_knearest_2.smi # Loaded 2000 structures. # Using CHEMBL173535 CHEMBL368519 16 . 1 17 19 0.01 CCC1N(CC)C2:C(:C(:N:C3:N:2:N:C:N:3)C)C1 # # Summary # # Total 1 in 0.01 seconds (100.0/second) # 17 atoms 19 bonds; average 17.0 atoms 19.0 bonds # Complete 1 in 0.01 seconds (100.0/second) # 17 atoms 19 bonds; average 17.0 atoms 19.0 bonds # Incomplete 0 in 0.00 seconds (N/A/second) # 0 atoms 0 bonds; average N/A atoms N/A bonds # Fail 0 in 0.00 seconds (average N/A sec) # Kill 0 in 0.00 seconds (average N/A sec) Command-line options ==================== The fmcs, indigo-exact, and indigo-approx subcommands support many commmand-line options. Use "--help" to see them. Here are the fmcs options: % python mcsbench.py fmcs --help usage: mcsbench.py fmcs [-h] [--maximize {atoms,bonds}] [--atom-compare {any,elements,isotopes}] [--bond-compare {any,ignore-aromaticity,bondtypes}] [--min-num-atoms INT] [--ring-matches-ring-only] [--complete-rings-only] [--timeout SECONDS] [--min-time SECONDS] [--max-time SECONDS] [--lazy] [--output-format {mcs-output,mcs-benchmark}] [--client] [--progress] [--verbose] [mcsb_filename] positional arguments: mcsb_filename optional arguments: -h, --help show this help message and exit --maximize {atoms,bonds} Should the MCS maximize the number of atoms or the number of bonds? --atom-compare {any,elements,isotopes} Specify the atom comparison method. With 'any', every atom matches every other atom. With 'elements', atoms match only if they contain the same element. With 'isotopes', atoms match only if they have the same isotope number; element information is ignored so [5C] and [5P] are identical. (Default: elements) --bond-compare {any,ignore-aromaticity,bondtypes} Specify the bond comparison method. With 'any', every bond matches every other bond. With 'ignore- aromaticity', aromatic bonds match single, aromatic, and double bonds, but no other types match each other. With 'bondtypes', bonds are the same only if their bond type is the same. (Default: bondtypes) --min-num-atoms INT Minimum number of atoms in the MCS. Must be at least 2. (Default: 2) --ring-matches-ring-only Modify the bond comparison so that ring bonds only match ring bonds and chain bonds only match chain bonds. (Ring atoms can still match non-ring atoms.) --complete-rings-only If a bond is a ring bond in the input structures and a bond is in the MCS then the bond must also be in a ring in the MCS. Selecting this option also enables --ring-matches-ring-only. --timeout SECONDS Quit the MCS calculation after SECONDS seconds --min-time SECONDS Do not report searches taking less than SECONDS seconds --max-time SECONDS Do not report searches taking more than SECONDS seconds --lazy Do not parse the structure records until needed --output-format {mcs-output,mcs-benchmark} --client Enable experimental client protocol --progress Write partial progress information to the benchmark output file --verbose Write status and summary information to stderr Hopefully most of these are obvious. Many of them are shared between the fmcs and Indigo MCS methods. See a lot further down in this README for an example of using --min-time to show those MCSes which take a long time to parse. Do note that the mcsb_filename is optional. If not specified then the MCS benchmark will be read from stdin. The --atom-compare, --bond-compare, --min-num-atoms, --ring-matches-ring-only, and --complete-rings-only are fmcs specific. The Indigo subcommands implement these two special options. --no-aromatize Don't reperceive input aromaticity --no-fold-hydrogens Don't remove hydrogens from the input structure (By default, the Indigo implementation reperceives aromaticity and turns explicit hydrogens into implicit ones. These options disable those transformations.) The indigo-approx subcommand also implements: --iterations N Stop the search after N iterations (Default: 1000) MCSB Format specification ========================= The format is line oriented. Both "\r\n" and "\n" newline conventions are supported. The first line must be "#MCS-Benchmark/1". MCS requests ------------ The MCS request lines start with a character which isn't a '#' and isn't whitespace. It contains non-whitespace fields separated by a single space character. The first field is a unique label. If there are only two fields and the second field is "all" then the MCS should be done using all of the structures in the most recently specified file. Otherwise there must be at least three fields, and fields 2, 3, etc are identifiers for the structures to use in computing the MCS. Examples: 1 all 8 CHEMBL348206 CHEMBL151444 22 CHEMBL1541444 CHEMBL1471382 CHEMBL1403443 CHEMBL1462010 Other lines ----------- Lines starting with '#' come in one of several forms: - if the character in the second column is [A-Z] then it is a required line, and implementations must understand it or exit with a failure. See below for this list. - if the character in the second column is [a-z] then it is an optional line, and implementations may ignore it. (For example, this may be used to pass implementation-specific options to a program, or specify an alternative location for the structure data.) There are no current examples. - if the character in the second column is '#' then it is a progress line and should be ignored. Example: ## Total: 25/51.2s (0.5/s) Complete: 24/21.1s (1.1/s) - if the character in the second column is a space then it is a comment line and should be forwarded to the output. Example: # Test cases found using 10-nearest Tanimoto search with threshold 0.9 In the following, phrase of the form 'starting with "#File"' mean 'starting with "#File "'. That is, there is a single space character after the specified word. #File ----- Lines starting with "#File" contain the filename for the structures used in the MCS requests which follow the "#File" line. The filename starts in column 6 and goes to the end of the line. It is utf-8 encoded. SMILES filenames should end in ".smi" or ".smi.gz" and SD filenames must end with ".sdf" or ".sdf.gz". (Other suffixes are supported, but should not be used.) There can be multiple #File lines. In general an implementation can assume that all structures will be used, so may read and parse all the structures when the #File line is reached. An implementation may implement a lazy reader, which does not parse the structure record until needed. The fcms and indigo SMILES readers currently support a lazy reader if the --lazy option is enabled. Examples: #File smiles_dataset.smi #File input.sdf.gz #File contains a space.sdf #Id-tag ------- By default the structure identifier comes from the first line of an SD record or from the second column of a SMILES file. Some SD files (like ChEMBL and ChEBI releases) contain the identifer in an SD tag and not in the title line. In that case, use a line starting with "#Id-tag" to specify the tag which contains the identifier. This must occur before the "#File" line. Example: #Id-tag chembl_id MCS Benchmark output format =========================== The MCS search programs generate output using a similar line-oriented format. Again, lines starting with "#" + uppercase letter must be understood by a reader, lines starting with "#" + lowercase letter are optional, lines starting "##" are progress lines and should be ignored, and lines starting with "# " are comment-lines meant for humans to read. The only required lines are "#File" and "#Id-tag", with the same meanings as before. #MCS-Benchmark-Output/1 ----------------------- This indicates the format type and version number for the output format. It must be the first line of the output. #software --------- The line starting with "#software" describes the software components and versions which went into the MCS calculation and which may have an effect on the result. It must be the second line of the output. The components are space separated. In general, each component term should be the name of the component, a '/', and the version. But notice how I use "extractCommonScaffold" since I wasn't sure that just saying "Indigo" was clue enough. Examples: #software fmcs/1.0b1 RDKit/2011.12.1pre #software Indigo/1.1-rc extractCommonScaffold #options -------- The line starting with "#options" describes how the MCS searches are done. It should use a space-separated list of the following terms, where possible: One of these is required: atom-compare=any Any atom matches any other atom atom-compare=elements Atoms match based on element number One of these is required: bond-compare=any Any bond matches any other bond bond-compare=bondtypes Bonds match based on bond type bond-compare=ignore-aromaticity Aromatic bonds match single and double bonds At most one of these is allowed; "False" is the default case: ring-matches-ring-only=True Ring bonds are only allowed to match ring bonds and chain bonds may only match chain bonds. ring-matches-ring-only=False Ring bonds may match chain bonds. At most one of these is allowed; "False" is the default case: complete-rings-only=True If a bond in the MCS corresponds to a ring bond in an input structure then the bond in the MCS must also be in a ring in the MCS. Note: this always implies --ring-matches-ring-only=True complete-rings-only=False Partial ring MCSes are allowed At most one of these is allowed; "True" is the default case: aromatize=True Aromaticity has been reperceived aromatize=False Aromaticity is as defined in the input record At most one of these is allowed; "True" is the default case: fold-hydrogens=True Explicit hydrogens have been made implicit fold-hydrogens=False Explicit hydrogens are left in the structure Note: for backwards compatibility reasons, old benchmarks may have "fold_hydrogens" instead of "fold-hydrogens" If a timeout is specified then this is required: timeout=SECONDS The length of the timeout, in seconds, as a float. at least two decimal places should be supported. If there is an outer maximum iteration counter: iterations=NUM The maximum number of iterations to process. If there is an ambiguity on the MCS algorithm used: method=NAME For example, "method=exact" and "method=approx" help distinguish between the two extractCommonScaffold implementations. #timestamp ---------- This is an ISO 8601 timestamp. It provides some metadata about when the program was run. It should resolve down to seconds and may include subsecond values. Example: #timestamp 2012-05-08T15:35:06.197802 Note: The timezone is undefined and presumed to be local time, not GMT/UTC. MCS result ---------- The MCS result line was described in full earlier. It looks like: 16 . 1 17 19 0.11 [#6]-[#6]-[#6]-1-[#6]-[#6]:2:[#6](:[#7]:[#6]:3:[#7]:[#6]:[#7]:[#7]:3:[#6]:2-[#7]-1-[#6]-[#6])-[#6] ^^^^^^^^^^^------ description; usually a SMILES or SMARTS pattern ^^^^----- MCS calculation time, in seconds ^^------ number of bonds in the MCS ^^------ number of bonds in the MCS ^------ number of fragments in the MCS ^----- status code; one of '.', 'I', 'F', 'X' ^----- the label (matches the input) See above for details. ##Ready - experimental client protocol -------------------------------------- Some MCS algorithms do not implement a timeout. In that case it's best to run the program as a separate process, and communicate with it via two pipes. I want the comnunications to use the same MCS-Benchmark and MCS-Benchmark-Output format, but in my experimental implementation I found that I needed something where the client could tell the server that it was ready for a new input line. That is the "##Ready" message. The client sends (and flushes) it to stdout when it's ready to read a new line. Generating new benchmarks ========================= mcsbench.py includes two methods for making new benchmarks given a structure file. These are available through the "random" and "neighbors" commands: random Generate an MCS benchmark file using randomly selected records from a structure file neighbors Generate an MCS benchmark file using nearest-neighbor searches of a fingerprint file Random benchmarks ----------------- This selects 'k' records at random, without replacement, from a structure file. By default k=2, which generates MCS tests for random pairs of structures. Here's what you get from "mcsbench.py random --help" usage: mcsbench.py random [-h] [--seed SEED] [-k K] [--num-tests N] [--id-tag TAG] [--subset-filename FILENAME] [--verbose] structure_filename positional arguments: structure_filename input SD or SMILES file optional arguments: -h, --help show this help message and exit --seed SEED initial random number seed -k K select k elements for each test --num-tests N, -n N number of test pairs to generate --id-tag TAG SD tag name containing the primary identifier --subset-filename FILENAME Save the subset of the structures used for the tests into FILENAME --verbose Write status information to stderr The structure filename can be a SMILES file or an SD file. The generated benchmark file is written to stdout. The "--subset-filename" exists because sometimes the generated tests are only a small fraction of the input structures. For example, ChEMBL contains over 1 million structures, but a benchmark might have only 2,000 structures in it. There's a load-time cost to read 1 million structures, and it's hard to ship people only the structures which are needed for the test. For this case, use "--subset-filename" to have the structure records saved to the named file. This is done before the new MCS benchmark data is sent to stdout, and the new benchmark will have a "#File" line using the subset filename. If you don't specify the subset filename then the generated benchmark will use the given structure_filename. Neighbor benchmarks ------------------- This selects neighbors based on a similarity search to a randomly selected fingerprints. For example, you can select all structures with at least 0.95 similarity to the randomly selected fingerprint, or the nearest k=10 fingerprints, or a combination of threshold and k-nearest parameters. The fingerprints must be in FPS format and mcsbench.py requires the chemfp Python library to use this functionality. Here's what you get from "mcsbench.py neighbors --help" usage: mcsbench.py neighbors [-h] [--seed SEED] [--num-tests N] [--k K] [--k-min K_MIN] [--threshold THRESHOLD] [--prefix PREFIX] [--structures FILENAME] [--id-tag TAG] [--subset-filename FILENAME] [--verbose] fps_filename positional arguments: fps_filename structure fingerprints for the similarity search optional arguments: -h, --help show this help message and exit --seed SEED initial random number seed --num-tests N, -n N number of test cases to generate --k K, -k K maximum number of neighgors to use --k-min K_MIN minimum number of neighbors to use --threshold THRESHOLD minimum threshold --prefix PREFIX output prefix for the MCS and structure filenames --structures FILENAME input SD or SMILES file (Default: use the FPS source field) --id-tag TAG SD tag name containing the primary identifier --subset-filename FILENAME Save the subset of the structures used for the tests into FILENAME --verbose Write progress information to stderr The "--k-min" specifies the minimum number of structures which must be in an MCS calculation. By default it's 2, which is the smallest minimum allowed. If you want a benchmark which always has exactly 5 neighbors to the randomly chosen fingerprint then do: mcsbench.py neighbors --k-min 5 -k 5 chembl_13-normalized.fps Like the "random" option, you can use --subset-filename to generate a new structure file containing only the records needed from the original structure file. By default it looks at the FPS file "source" metadata to get the structure filename, but you can override it with the "--structures" option. Example: find slow MCSes ------------------------ The "random" and "neighbors" options write the benchmark data to stdout, and the "fmcs", "indigo-exact" and "indigo-approx" methods read benchmark data from stdin. This means you can hook them together, like this: mcsbench.py random chembl13_knearest_100.smi | mcsbench.py indigo-exact However, if you try that out you'll find that it takes a while for Indigo to read and parse all of the structures. (Use the "--verbose" option to "indigo-exact" so you can see the process of it's SMILES reader.) Instead, ask the MCS search program to use the "lazy" reader, which only parses the record when it's needed. mcsbench.py random chembl13_knearest_100.smi | mcsbench.py indigo-exact --lazy You should quickly see a lot of match data sent to the screen. That's because the Indigo code is fast and because the MCS between randomly chosen pairs is usually small. Still, some matches take a lot of time. I want to see only those things which takes at least 5 seconds to process. I'll use the following: mcsbench.py random --seed 54321 --num-tests 10000 chembl13_knearest_100.smi | mcsbench.py indigo-exact --lazy --timeout 6 --min-time 5 This generates a benchmark with 10,000 random pairs. I specified the initial random seed so you could reproduce my results. I then passed the benchmark over to an "indigo-exact" search. I'll use a timeout of 6 seconds, and have it print anything which takes at least 5 seconds to run. Here's the initial part of the output: #MCS-Benchmark-Output/1 #software Indigo/1.1-rc extractCommonScaffold #options method=exact maximize=atoms atom-compare=elements bond-compare=bondtypes aromatize=True fold-hydrogens=True timeout=6.00 #timestamp 2012-05-09T03:40:39.031636 # Displaying searches which took at least 5.0 seconds #File chembl13_knearest_100.smi ## Loaded 82880 structures. # 10000 randomly generated tests, each with 2 ids. Seed=54321 # Using CHEMBL552154 CHEMBL524541 459 F -1 -1 -1 6.00 - # Using CHEMBL1097670 CHEMBL437389 860 F -1 -1 -1 6.00 - # Using CHEMBL1229206 CHEMBL267480 1642 F -1 -1 -1 15.49 - # Using CHEMBL266412 CHEMBL440258 2407 . 1 13 12 5.35 C(C)NC(=O)C(C(O)C)NC(=O)C # Using CHEMBL252512 CHEMBL268084 3422 F -1 -1 -1 6.00 - # Using CHEMBL510621 CHEMBL412168 4391 F -1 -1 -1 6.00 - You can see that CHEMBL266412 vs. CHEMBL440258 took 5.35 seconds to run, so did not reach the timeout, but the other comparisons took at least 6 seconds and failed to produce an MCS. This generated the output in "MCS-Benchmark-Output" format. Suppose you want to see if the hard cases for Indigo are also hard cases for fmcs, or you want to improve the Indigo performance for hard cases. In those scenarios you would likely rather have the output in "MCS-Benchmark" format. That's easy. Use "--output-format mcs-benchmark", like this: mcsbench.py random --seed 54321 --num-tests 10000 chembl13_knearest_100.smi | mcsbench.py indigo-exact --lazy --min-time 5 --timeout 6 --output-format mcs-benchmark to get output which looks like: #MCS-Benchmark/1 #software Indigo/1.1-rc extractCommonScaffold #options method=exact maximize=atoms atom-compare=elements bond-compare=bondtypes aromatize=True fold-hydrogens=True timeout=6.00 #timestamp 2012-05-09T03:46:51.690220 # Displaying searches which took at least 5.0 seconds #File chembl13_knearest_100.smi ## Loaded 82880 structures. # 10000 randomly generated tests, each with 2 ids. Seed=54321 459 CHEMBL552154 CHEMBL524541 # Took 6.00 seconds 860 CHEMBL1097670 CHEMBL437389 # Took 6.00 seconds 1642 CHEMBL1229206 CHEMBL267480 # Took 15.31 seconds 2407 CHEMBL266412 CHEMBL440258 # Took 5.27 seconds 3422 CHEMBL252512 CHEMBL268084 # Took 6.00 seconds 4391 CHEMBL510621 CHEMBL412168 # Took 6.00 seconds 5894 CHEMBL410815 CHEMBL413071 # Took 6.00 seconds 7677 CHEMBL356387 CHEMBL519416 # Took 6.00 seconds 7940 CHEMBL593680 CHEMBL409983 # Took 6.22 seconds 8056 CHEMBL1163436 CHEMBL260330 # Took 6.00 seconds 9210 CHEMBL559226 CHEMBL411957 # Took 6.01 seconds 9391 CHEMBL227456 CHEMBL1255689 # Took 6.01 seconds Interesting. There's still a case where the Indigo code doesn't timeout when expected. In any case, the answer is "sometimes". In a two cases, fmcs finds a solution in under 6 seconds where Indigo couldn't. fmcs-1.0/benchmark/README.benchmarks000644 000770 000024 00000004411 11754344113 017452 0ustar00dalkestaff000000 000000 This document describes how the specific benchmarks were generated. 1) Download ChEMBL-13.sdf.gz 2) Clean-up/normalize the structures Run "normalize.py" to make two new files: chembl_13-normalized.sdf chembl_13-normalized.smi The new structure files have been: - desalted - structures which are empty after desalting are removed - perceived using RDKit's aromaticity model - retitled based on the "chembl_id" tag - converted into SMILES using RDKit - records with duplicate SMILES are removed - the SMILES was verified to be readable by RDKit and Indigo Note: you will need need to change some path names in order to make normalize.py run in your machine/account. 3) Generate RDKit fingerprints using chemfp rdkit2fps chembl_13-normalized.smi -o chembl_13-normalized.fps 4) Create the benchmarks Run "create_benchmarks.sh" to create the following benchmarks and associated SMILES file: a) chembl13_pairs: Use 10,000 randomly selected pairs (without replacement) b) chembl13_threshold_95: select 1,000 fingerprints at random. For each, generate a test using the top 100 structures with at least 0.95 similarity to the randomly selected fingerprint. c) chembl13_threshold_90: select 1,000 fingerprints at random. For each, generate a test using the top 100 structures with at least 0.90 similarity to the randomly selected fingerprint. d) chembl13_threshold_80: select 1,000 fingerprints at random. For each, generate a test using the top 100 structures with at least 0.80 similarity to the randomly selected fingerprint. e) chembl13_knearest_2: select 1,000 fingerprints at random. For each, generate a test using the k=2 nearest neighbors. f) chembl13_knearest_10: select 1,000 fingerprints at random. For each, generate a test using the k=10 nearest neighbors. e) chembl13_knearest_100: select 1,000 fingerprints at random. For each, generate a test using the k=100 nearest neighbors. 5) Run the benchmarks using fmcs and the Indigo exact and approx algorithms. Run "run_benchmarks.sh". This will take a while. License information: The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License. See http://creativecommons.org/licenses/by-sa/3.0/ . The benchmark files and ouput files are made available under the same license.